Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 64 18 6727 3359 497 Max 103 65 19 6733 3380 500 Sum 3703 2325 651 242311 121353 17953 bravais-lattice index = 14 lattice parameter (alat) = 10.6581 a.u. unit-cell volume = 2541.6683 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.658055 celldm(2)= 1.308511 celldm(3)= 1.698582 celldm(4)= 0.048850 celldm(5)= 0.284015 celldm(6)= 0.171929 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.224971 1.289026 0.000000 ) a(3) = ( 0.482423 0.000033 1.628634 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.174528 -0.296210 ) b(2) = ( 0.000000 0.775780 -0.000016 ) b(3) = ( 0.000000 0.000000 0.614012 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Nb 13.00 92.90640 Nb( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2046706), wk = 0.0333333 k( 3) = ( 0.0000000 0.1939449 -0.0000040), wk = 0.0333333 k( 4) = ( 0.0000000 0.1939449 0.2046666), wk = 0.0333333 k( 5) = ( 0.0000000 0.1939449 -0.2046745), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3878898 0.0000079), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3878898 0.2046785), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0349056 -0.0592420), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0349056 0.1454286), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0349056 -0.2639125), wk = 0.0333333 k( 11) = ( 0.2000000 0.1590393 -0.0592459), wk = 0.0333333 k( 12) = ( 0.2000000 0.1590393 0.1454246), wk = 0.0333333 k( 13) = ( 0.2000000 0.1590393 -0.2639165), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4227953 -0.0592341), wk = 0.0333333 k( 15) = ( 0.2000000 -0.4227953 0.1454365), wk = 0.0333333 k( 16) = ( 0.2000000 -0.4227953 -0.2639046), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2288505 -0.0592380), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2288505 0.1454325), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2288505 -0.2639086), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0698112 -0.1184840), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0698112 0.0861866), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0698112 -0.3231545), wk = 0.0333333 k( 23) = ( 0.4000000 0.1241337 -0.1184879), wk = 0.0333333 k( 24) = ( 0.4000000 0.1241337 0.0861826), wk = 0.0333333 k( 25) = ( 0.4000000 0.1241337 -0.3231585), wk = 0.0333333 k( 26) = ( 0.4000000 -0.4577009 -0.1184761), wk = 0.0333333 k( 27) = ( 0.4000000 -0.4577009 0.0861945), wk = 0.0333333 k( 28) = ( 0.4000000 -0.4577009 -0.3231466), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2637561 -0.1184800), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2637561 0.0861905), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2637561 -0.3231506), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0333333 k( 10) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 242311 G-vectors FFT dimensions: ( 64, 80, 108) Smooth grid: 121353 G-vectors FFT dimensions: ( 48, 64, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.77 Mb ( 856, 212) NL pseudopotentials 2.72 Mb ( 428, 416) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 6733) G-vector shells 0.05 Mb ( 6450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.08 Mb ( 856, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 2.69 Mb ( 416, 2, 212) Arrays for rho mixing 1.88 Mb ( 15360, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.99619, renormalised to 176.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 17.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 60.1 secs total energy = -1249.26054588 Ry Harris-Foulkes estimate = -1252.65146521 Ry estimated scf accuracy < 4.43745103 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 2.2 total cpu time spent up to now is 108.1 secs total energy = -1248.44161939 Ry Harris-Foulkes estimate = -1253.77389750 Ry estimated scf accuracy < 13.46346149 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 2.0 total cpu time spent up to now is 149.6 secs total energy = -1251.37772033 Ry Harris-Foulkes estimate = -1251.74531886 Ry estimated scf accuracy < 1.04006248 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.9 negative rho (up, down): 1.626E-02 0.000E+00 total cpu time spent up to now is 183.2 secs total energy = -1251.46604719 Ry Harris-Foulkes estimate = -1251.49585405 Ry estimated scf accuracy < 0.11467070 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 3.8 negative rho (up, down): 8.992E-02 0.000E+00 total cpu time spent up to now is 237.4 secs total energy = -1251.56337627 Ry Harris-Foulkes estimate = -1251.50600634 Ry estimated scf accuracy < 0.03846186 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 3.4 negative rho (up, down): 9.400E-03 0.000E+00 total cpu time spent up to now is 291.9 secs total energy = -1251.28857284 Ry Harris-Foulkes estimate = -1251.64168240 Ry estimated scf accuracy < 0.37884644 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 3.1 negative rho (up, down): 6.160E-03 0.000E+00 total cpu time spent up to now is 346.7 secs total energy = -1251.47583848 Ry Harris-Foulkes estimate = -1251.47480659 Ry estimated scf accuracy < 0.01656326 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-06, avg # of iterations = 2.0 negative rho (up, down): 5.883E-03 0.000E+00 total cpu time spent up to now is 384.8 secs total energy = -1251.47747069 Ry Harris-Foulkes estimate = -1251.47815104 Ry estimated scf accuracy < 0.00845665 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-06, avg # of iterations = 2.2 negative rho (up, down): 2.936E-03 0.000E+00 total cpu time spent up to now is 424.0 secs total energy = -1251.47498913 Ry Harris-Foulkes estimate = -1251.47924772 Ry estimated scf accuracy < 0.00673056 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-06, avg # of iterations = 2.1 negative rho (up, down): 9.582E-04 0.000E+00 total cpu time spent up to now is 464.4 secs total energy = -1251.47379083 Ry Harris-Foulkes estimate = -1251.47703257 Ry estimated scf accuracy < 0.00525155 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 2.0 negative rho (up, down): 6.849E-04 0.000E+00 total cpu time spent up to now is 502.5 secs total energy = -1251.47381418 Ry Harris-Foulkes estimate = -1251.47455906 Ry estimated scf accuracy < 0.00345597 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 2.0 negative rho (up, down): 5.422E-04 0.000E+00 total cpu time spent up to now is 536.1 secs total energy = -1251.47343941 Ry Harris-Foulkes estimate = -1251.47388269 Ry estimated scf accuracy < 0.00288859 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 1.0 negative rho (up, down): 5.089E-04 0.000E+00 total cpu time spent up to now is 567.0 secs total energy = -1251.47310404 Ry Harris-Foulkes estimate = -1251.47346503 Ry estimated scf accuracy < 0.00258170 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 negative rho (up, down): 2.787E-04 0.000E+00 total cpu time spent up to now is 597.9 secs total energy = -1251.47164640 Ry Harris-Foulkes estimate = -1251.47313027 Ry estimated scf accuracy < 0.00232713 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.0 negative rho (up, down): 3.983E-03 0.000E+00 total cpu time spent up to now is 635.2 secs total energy = -1251.47035552 Ry Harris-Foulkes estimate = -1251.47189632 Ry estimated scf accuracy < 0.00154272 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-07, avg # of iterations = 3.1 negative rho (up, down): 1.602E-04 0.000E+00 total cpu time spent up to now is 687.0 secs total energy = -1251.46814367 Ry Harris-Foulkes estimate = -1251.47445587 Ry estimated scf accuracy < 0.00323193 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 731.3 secs total energy = -1251.46899216 Ry Harris-Foulkes estimate = -1251.47055128 Ry estimated scf accuracy < 0.00096283 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 774.8 secs total energy = -1251.46990492 Ry Harris-Foulkes estimate = -1251.46982034 Ry estimated scf accuracy < 0.00021358 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 816.2 secs total energy = -1251.46960613 Ry Harris-Foulkes estimate = -1251.47003560 Ry estimated scf accuracy < 0.00024040 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 858.4 secs total energy = -1251.46983963 Ry Harris-Foulkes estimate = -1251.46978892 Ry estimated scf accuracy < 0.00009565 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 901.4 secs total energy = -1251.46997758 Ry Harris-Foulkes estimate = -1251.46995213 Ry estimated scf accuracy < 0.00017404 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 938.2 secs total energy = -1251.46948593 Ry Harris-Foulkes estimate = -1251.46999085 Ry estimated scf accuracy < 0.00025079 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 2.4 total cpu time spent up to now is 984.5 secs total energy = -1251.46961550 Ry Harris-Foulkes estimate = -1251.46970330 Ry estimated scf accuracy < 0.00004238 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1027.7 secs total energy = -1251.46968301 Ry Harris-Foulkes estimate = -1251.46967400 Ry estimated scf accuracy < 0.00000573 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1069.4 secs total energy = -1251.46968662 Ry Harris-Foulkes estimate = -1251.46968637 Ry estimated scf accuracy < 0.00000961 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1118.7 secs total energy = -1251.46968474 Ry Harris-Foulkes estimate = -1251.46970513 Ry estimated scf accuracy < 0.00002119 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1161.3 secs total energy = -1251.46965446 Ry Harris-Foulkes estimate = -1251.46969038 Ry estimated scf accuracy < 0.00001422 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1210.6 secs total energy = -1251.46967888 Ry Harris-Foulkes estimate = -1251.46967634 Ry estimated scf accuracy < 0.00000294 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1248.1 secs total energy = -1251.46967515 Ry Harris-Foulkes estimate = -1251.46967919 Ry estimated scf accuracy < 0.00000399 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1289.2 secs total energy = -1251.46966908 Ry Harris-Foulkes estimate = -1251.46967614 Ry estimated scf accuracy < 0.00000238 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.1 total cpu time spent up to now is 1333.2 secs total energy = -1251.46967350 Ry Harris-Foulkes estimate = -1251.46967315 Ry estimated scf accuracy < 0.00000017 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1376.3 secs total energy = -1251.46967376 Ry Harris-Foulkes estimate = -1251.46967363 Ry estimated scf accuracy < 0.00000033 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1416.3 secs total energy = -1251.46967308 Ry Harris-Foulkes estimate = -1251.46967381 Ry estimated scf accuracy < 0.00000040 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1460.1 secs total energy = -1251.46967321 Ry Harris-Foulkes estimate = -1251.46967338 Ry estimated scf accuracy < 0.00000013 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1503.3 secs total energy = -1251.46967336 Ry Harris-Foulkes estimate = -1251.46967334 Ry estimated scf accuracy < 0.00000007 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1542.4 secs total energy = -1251.46967339 Ry Harris-Foulkes estimate = -1251.46967338 Ry estimated scf accuracy < 0.00000009 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1585.9 secs total energy = -1251.46967342 Ry Harris-Foulkes estimate = -1251.46967346 Ry estimated scf accuracy < 0.00000014 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1624.6 secs total energy = -1251.46967332 Ry Harris-Foulkes estimate = -1251.46967343 Ry estimated scf accuracy < 0.00000014 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1668.1 secs total energy = -1251.46967342 Ry Harris-Foulkes estimate = -1251.46967339 Ry estimated scf accuracy < 0.00000011 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1710.9 secs total energy = -1251.46967322 Ry Harris-Foulkes estimate = -1251.46967348 Ry estimated scf accuracy < 0.00000014 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1755.4 secs total energy = -1251.46967335 Ry Harris-Foulkes estimate = -1251.46967336 Ry estimated scf accuracy < 0.00000010 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1797.8 secs total energy = -1251.46967333 Ry Harris-Foulkes estimate = -1251.46967341 Ry estimated scf accuracy < 0.00000012 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1838.0 secs total energy = -1251.46967319 Ry Harris-Foulkes estimate = -1251.46967335 Ry estimated scf accuracy < 0.00000009 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1881.7 secs total energy = -1251.46967327 Ry Harris-Foulkes estimate = -1251.46967326 Ry estimated scf accuracy < 0.00000002 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1925.3 secs total energy = -1251.46967330 Ry Harris-Foulkes estimate = -1251.46967329 Ry estimated scf accuracy < 0.00000004 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1960.5 secs total energy = -1251.46967323 Ry Harris-Foulkes estimate = -1251.46967330 Ry estimated scf accuracy < 0.00000004 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2009.6 secs total energy = -1251.46967328 Ry Harris-Foulkes estimate = -1251.46967327 Ry estimated scf accuracy < 0.00000002 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2047.8 secs total energy = -1251.46967326 Ry Harris-Foulkes estimate = -1251.46967328 Ry estimated scf accuracy < 0.00000002 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2088.5 secs total energy = -1251.46967325 Ry Harris-Foulkes estimate = -1251.46967327 Ry estimated scf accuracy < 0.00000002 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2130.9 secs total energy = -1251.46967326 Ry Harris-Foulkes estimate = -1251.46967327 Ry estimated scf accuracy < 0.00000001 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2174.3 secs total energy = -1251.46967327 Ry Harris-Foulkes estimate = -1251.46967327 Ry estimated scf accuracy < 0.00000002 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2209.4 secs total energy = -1251.46967325 Ry Harris-Foulkes estimate = -1251.46967327 Ry estimated scf accuracy < 0.00000002 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2251.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15159 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7893 -32.7893 -32.7886 -32.7886 -30.9002 -30.9002 -30.8982 -30.8982 -30.7888 -30.7888 -30.7885 -30.7885 -22.7517 -22.7517 -22.7060 -22.7060 -21.9936 -21.9936 -21.9874 -21.9874 -21.7080 -21.7080 -21.7019 -21.7019 -21.5683 -21.5683 -21.5168 -21.5168 -21.4005 -21.4005 -21.3679 -21.3679 -21.3284 -21.3284 -21.3270 -21.3270 -21.1133 -21.1133 -21.1130 -21.1130 -20.6586 -20.6586 -20.6494 -20.6494 -20.4849 -20.4849 -20.4219 -20.4219 -20.3649 -20.3649 -20.3556 -20.3556 -7.9718 -7.9718 -7.9482 -7.9482 -5.6986 -5.6986 -5.6541 -5.6541 -5.2771 -5.2771 -5.2098 -5.2098 -4.6743 -4.6743 -4.6119 -4.6119 -4.5350 -4.5350 -4.5210 -4.5210 -4.3897 -4.3897 -4.2747 -4.2747 -4.2451 -4.2451 -4.2071 -4.2071 -4.0526 -4.0526 -3.9255 -3.9255 -3.8182 -3.8182 -3.7993 -3.7993 -3.3800 -3.3800 -3.3060 -3.3060 -3.2712 -3.2712 -3.1710 -3.1710 -3.0257 -3.0257 -2.9996 -2.9996 -2.9001 -2.9001 -2.8859 -2.8859 -2.7206 -2.7206 -2.6070 -2.6070 -2.5101 -2.5101 -2.4996 -2.4996 -2.4709 -2.4709 -2.4380 -2.4380 -2.3291 -2.3291 -2.3156 -2.3156 -2.3102 -2.3102 -2.2418 -2.2418 -2.2018 -2.2018 -2.1652 -2.1652 -2.0620 -2.0620 -2.0554 -2.0554 -2.0455 -2.0455 -1.9796 -1.9796 -1.9585 -1.9585 -1.9059 -1.9059 -1.8362 -1.8362 -1.8317 -1.8317 -1.8163 -1.8163 -1.7462 -1.7462 -1.7126 -1.7126 -1.6192 -1.6192 -1.5775 -1.5775 -1.5195 -1.5195 -1.3912 -1.3912 -1.3468 -1.3468 -1.0643 -1.0643 -1.0372 -1.0372 -0.9223 -0.9223 -0.8865 -0.8865 -0.8271 -0.8271 -0.8235 -0.8235 4.0759 4.0759 4.0876 4.0876 4.5873 4.5873 4.5972 4.5972 5.0832 5.0832 5.2068 5.2068 5.3083 5.3083 5.7937 5.7937 7.6484 7.6484 7.6726 7.6726 8.2560 8.2560 8.3596 8.3596 8.9496 8.9496 9.9863 9.9863 10.1823 10.1823 10.4019 10.4019 10.5408 10.5408 11.0784 11.0784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 15152 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7891 -32.7891 -32.7888 -32.7888 -30.8997 -30.8997 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7437 -22.7437 -22.7135 -22.7135 -21.9921 -21.9921 -21.9889 -21.9889 -21.7244 -21.7244 -21.6865 -21.6865 -21.5750 -21.5750 -21.5219 -21.5219 -21.3895 -21.3895 -21.3610 -21.3610 -21.3366 -21.3366 -21.3220 -21.3220 -21.1151 -21.1151 -21.1111 -21.1111 -20.6584 -20.6584 -20.6541 -20.6541 -20.4712 -20.4712 -20.4353 -20.4353 -20.3651 -20.3651 -20.3533 -20.3533 -7.9770 -7.9770 -7.9462 -7.9462 -5.6990 -5.6990 -5.6536 -5.6536 -5.2836 -5.2836 -5.2094 -5.2094 -4.6992 -4.6992 -4.5832 -4.5832 -4.5412 -4.5412 -4.4352 -4.4352 -4.4273 -4.4273 -4.3150 -4.3150 -4.1942 -4.1942 -4.1572 -4.1572 -4.0886 -4.0886 -3.9710 -3.9710 -3.8291 -3.8291 -3.7908 -3.7908 -3.3665 -3.3665 -3.3448 -3.3448 -3.1942 -3.1942 -3.1589 -3.1589 -3.0391 -3.0391 -3.0151 -3.0151 -2.9076 -2.9076 -2.8351 -2.8351 -2.8109 -2.8109 -2.6042 -2.6042 -2.5222 -2.5222 -2.5114 -2.5114 -2.4774 -2.4774 -2.4492 -2.4492 -2.4264 -2.4264 -2.3088 -2.3088 -2.2798 -2.2798 -2.2368 -2.2368 -2.1862 -2.1862 -2.1383 -2.1383 -2.1183 -2.1183 -2.0286 -2.0286 -2.0156 -2.0156 -2.0102 -2.0102 -1.9621 -1.9621 -1.9197 -1.9197 -1.8320 -1.8320 -1.8166 -1.8166 -1.7803 -1.7803 -1.7435 -1.7435 -1.6790 -1.6790 -1.6111 -1.6111 -1.5598 -1.5598 -1.5154 -1.5154 -1.3889 -1.3889 -1.3610 -1.3610 -1.0789 -1.0789 -1.0334 -1.0334 -0.9233 -0.9233 -0.8869 -0.8869 -0.8320 -0.8320 -0.8232 -0.8232 4.0786 4.0786 4.0862 4.0862 4.5761 4.5761 4.6087 4.6087 5.1251 5.1251 5.1938 5.1938 5.3933 5.3933 5.7134 5.7134 7.6529 7.6529 7.6669 7.6669 8.2754 8.2754 8.3547 8.3547 8.7827 8.7827 9.8104 9.8104 10.1762 10.1762 10.4146 10.4146 10.9023 10.9023 11.1671 11.1671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1939-0.0000 ( 15135 PWs) bands (ev): -54.8808 -54.8808 -54.8808 -54.8808 -32.7893 -32.7893 -32.7886 -32.7886 -30.9002 -30.9002 -30.8982 -30.8982 -30.7888 -30.7888 -30.7885 -30.7885 -22.7446 -22.7446 -22.7037 -22.7037 -21.9999 -21.9999 -21.9923 -21.9923 -21.7277 -21.7277 -21.7181 -21.7181 -21.5616 -21.5616 -21.5120 -21.5120 -21.4004 -21.4004 -21.3717 -21.3717 -21.3207 -21.3207 -21.3075 -21.3075 -21.1088 -21.1088 -21.1047 -21.1047 -20.6606 -20.6606 -20.6537 -20.6537 -20.4840 -20.4840 -20.4227 -20.4227 -20.3715 -20.3715 -20.3525 -20.3525 -7.9741 -7.9741 -7.9575 -7.9575 -5.6943 -5.6943 -5.6526 -5.6526 -5.2538 -5.2538 -5.1924 -5.1924 -4.6619 -4.6619 -4.6049 -4.6049 -4.5611 -4.5611 -4.4881 -4.4881 -4.3937 -4.3937 -4.2602 -4.2602 -4.2504 -4.2504 -4.2047 -4.2047 -4.1013 -4.1013 -3.9187 -3.9187 -3.8441 -3.8441 -3.8119 -3.8119 -3.3956 -3.3956 -3.3004 -3.3004 -3.2509 -3.2509 -3.1060 -3.1060 -3.0308 -3.0308 -3.0076 -3.0076 -2.9103 -2.9103 -2.8902 -2.8902 -2.7344 -2.7344 -2.5676 -2.5676 -2.5346 -2.5346 -2.5196 -2.5196 -2.4886 -2.4886 -2.4640 -2.4640 -2.3627 -2.3627 -2.3426 -2.3426 -2.3182 -2.3182 -2.2277 -2.2277 -2.1797 -2.1797 -2.1660 -2.1660 -2.0756 -2.0756 -2.0522 -2.0522 -2.0069 -2.0069 -1.9987 -1.9987 -1.9336 -1.9336 -1.9122 -1.9122 -1.8540 -1.8540 -1.8096 -1.8096 -1.7736 -1.7736 -1.7271 -1.7271 -1.6962 -1.6962 -1.6448 -1.6448 -1.5691 -1.5691 -1.5275 -1.5275 -1.3960 -1.3960 -1.3728 -1.3728 -1.0754 -1.0754 -1.0520 -1.0520 -0.9155 -0.9155 -0.8751 -0.8751 -0.8420 -0.8420 -0.8185 -0.8185 4.0787 4.0787 4.0861 4.0861 4.5873 4.5873 4.5982 4.5982 5.0947 5.0947 5.2071 5.2071 5.4315 5.4315 5.7904 5.7904 7.6448 7.6448 7.6645 7.6645 8.1194 8.1194 8.3540 8.3540 9.0574 9.0574 9.6029 9.6029 9.9850 9.9850 10.4857 10.4857 10.8358 10.8358 11.0418 11.0418 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1939 0.2047 ( 15135 PWs) bands (ev): -54.8809 -54.8809 -54.8807 -54.8807 -32.7891 -32.7891 -32.7888 -32.7888 -30.8997 -30.8997 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7367 -22.7367 -22.7111 -22.7111 -21.9982 -21.9982 -21.9941 -21.9941 -21.7414 -21.7414 -21.7063 -21.7063 -21.5708 -21.5708 -21.5119 -21.5119 -21.3904 -21.3904 -21.3684 -21.3684 -21.3212 -21.3212 -21.3075 -21.3075 -21.1092 -21.1092 -21.1043 -21.1043 -20.6607 -20.6607 -20.6572 -20.6572 -20.4715 -20.4715 -20.4354 -20.4354 -20.3711 -20.3711 -20.3512 -20.3512 -7.9791 -7.9791 -7.9557 -7.9557 -5.6941 -5.6941 -5.6530 -5.6530 -5.2527 -5.2527 -5.2031 -5.2031 -4.6803 -4.6803 -4.5683 -4.5683 -4.5527 -4.5527 -4.4381 -4.4381 -4.4157 -4.4157 -4.3079 -4.3079 -4.2412 -4.2412 -4.1528 -4.1528 -4.0850 -4.0850 -3.9669 -3.9669 -3.8526 -3.8526 -3.8022 -3.8022 -3.3788 -3.3788 -3.3443 -3.3443 -3.1649 -3.1649 -3.1102 -3.1102 -3.0546 -3.0546 -3.0291 -3.0291 -2.9099 -2.9099 -2.8349 -2.8349 -2.8028 -2.8028 -2.5789 -2.5789 -2.5568 -2.5568 -2.5412 -2.5412 -2.4929 -2.4929 -2.4759 -2.4759 -2.4298 -2.4298 -2.3283 -2.3283 -2.2909 -2.2909 -2.2493 -2.2493 -2.1859 -2.1859 -2.1315 -2.1315 -2.1086 -2.1086 -2.0265 -2.0265 -1.9999 -1.9999 -1.9836 -1.9836 -1.9443 -1.9443 -1.9217 -1.9217 -1.8816 -1.8816 -1.7974 -1.7974 -1.7469 -1.7469 -1.7058 -1.7058 -1.6872 -1.6872 -1.6131 -1.6131 -1.5563 -1.5563 -1.5192 -1.5192 -1.3927 -1.3927 -1.3845 -1.3845 -1.0894 -1.0894 -1.0480 -1.0480 -0.9161 -0.9161 -0.8761 -0.8761 -0.8436 -0.8436 -0.8210 -0.8210 4.0809 4.0809 4.0847 4.0847 4.5763 4.5763 4.6093 4.6093 5.1276 5.1276 5.1940 5.1940 5.5030 5.5030 5.7409 5.7409 7.6493 7.6493 7.6589 7.6589 8.0959 8.0959 8.3676 8.3676 8.9882 8.9882 9.4017 9.4017 10.0007 10.0007 10.5207 10.5207 10.8662 10.8662 11.1856 11.1856 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 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0.0000 0.1939-0.2047 ( 15137 PWs) bands (ev): -54.8809 -54.8809 -54.8807 -54.8807 -32.7891 -32.7891 -32.7888 -32.7888 -30.8997 -30.8997 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7375 -22.7375 -22.7102 -22.7102 -21.9980 -21.9980 -21.9943 -21.9943 -21.7400 -21.7400 -21.7083 -21.7083 -21.5687 -21.5687 -21.5161 -21.5161 -21.3889 -21.3889 -21.3650 -21.3650 -21.3226 -21.3226 -21.3081 -21.3081 -21.1091 -21.1091 -21.1047 -21.1047 -20.6611 -20.6611 -20.6575 -20.6575 -20.4691 -20.4691 -20.4373 -20.4373 -20.3706 -20.3706 -20.3516 -20.3516 -7.9776 -7.9776 -7.9572 -7.9572 -5.6948 -5.6948 -5.6521 -5.6521 -5.2597 -5.2597 -5.1927 -5.1927 -4.6939 -4.6939 -4.5752 -4.5752 -4.5414 -4.5414 -4.4363 -4.4363 -4.4284 -4.4284 -4.2813 -4.2813 -4.2182 -4.2182 -4.1459 -4.1459 -4.0938 -4.0938 -4.0065 -4.0065 -3.8559 -3.8559 -3.8054 -3.8054 -3.3725 -3.3725 -3.3502 -3.3502 -3.1776 -3.1776 -3.0887 -3.0887 -3.0526 -3.0526 -3.0197 -3.0197 -2.9053 -2.9053 -2.8278 -2.8278 -2.8084 -2.8084 -2.5779 -2.5779 -2.5589 -2.5589 -2.5276 -2.5276 -2.4982 -2.4982 -2.4863 -2.4863 -2.4218 -2.4218 -2.3242 -2.3242 -2.2912 -2.2912 -2.2457 -2.2457 -2.1782 -2.1782 -2.1423 -2.1423 -2.0921 -2.0921 -2.0577 -2.0577 -2.0267 -2.0267 -1.9796 -1.9796 -1.9376 -1.9376 -1.9209 -1.9209 -1.8927 -1.8927 -1.8016 -1.8016 -1.7452 -1.7452 -1.7165 -1.7165 -1.6565 -1.6565 -1.6200 -1.6200 -1.5441 -1.5441 -1.5357 -1.5357 -1.3946 -1.3946 -1.3674 -1.3674 -1.0903 -1.0903 -1.0469 -1.0469 -0.9177 -0.9177 -0.8760 -0.8760 -0.8450 -0.8450 -0.8190 -0.8190 4.0796 4.0796 4.0860 4.0860 4.5766 4.5766 4.6091 4.6091 5.1193 5.1193 5.1975 5.1975 5.5042 5.5042 5.7429 5.7429 7.6455 7.6455 7.6630 7.6630 8.2021 8.2021 8.3001 8.3001 8.8353 8.8353 9.4479 9.4479 10.1912 10.1912 10.5359 10.5359 10.8604 10.8604 11.1310 11.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3879 0.0000 ( 15174 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7893 -32.7893 -32.7886 -32.7886 -30.9002 -30.9002 -30.8982 -30.8982 -30.7888 -30.7888 -30.7885 -30.7885 -22.7370 -22.7370 -22.7018 -22.7018 -22.0065 -22.0065 -21.9975 -21.9975 -21.7441 -21.7441 -21.7329 -21.7329 -21.5568 -21.5568 -21.5086 -21.5086 -21.3997 -21.3997 -21.3759 -21.3759 -21.3068 -21.3068 -21.2956 -21.2956 -21.1020 -21.1020 -21.0983 -21.0983 -20.6620 -20.6620 -20.6588 -20.6588 -20.4830 -20.4830 -20.4235 -20.4235 -20.3765 -20.3765 -20.3512 -20.3512 -7.9719 -7.9719 -7.9713 -7.9713 -5.6897 -5.6897 -5.6507 -5.6507 -5.2333 -5.2333 -5.1718 -5.1718 -4.6494 -4.6494 -4.6006 -4.6006 -4.5323 -4.5323 -4.5158 -4.5158 -4.3911 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9.8575 10.3456 10.3456 11.1153 11.1153 11.1311 11.1311 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3879 0.2047 ( 15149 PWs) bands (ev): -54.8808 -54.8808 -54.8808 -54.8808 -32.7891 -32.7891 -32.7888 -32.7888 -30.8997 -30.8997 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7300 -22.7300 -22.7080 -22.7080 -22.0044 -22.0044 -21.9998 -21.9998 -21.7546 -21.7546 -21.7255 -21.7255 -21.5653 -21.5653 -21.5090 -21.5090 -21.3898 -21.3898 -21.3704 -21.3704 -21.3070 -21.3070 -21.2968 -21.2968 -21.1017 -21.1017 -21.0991 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-1.0606 -1.0606 -0.9098 -0.9098 -0.8675 -0.8675 -0.8526 -0.8526 -0.8198 -0.8198 4.0823 4.0823 4.0840 4.0840 4.5767 4.5767 4.6095 4.6095 5.1212 5.1212 5.1966 5.1966 5.6855 5.6855 5.7066 5.7066 7.6407 7.6407 7.6544 7.6544 8.0576 8.0576 8.3264 8.3264 8.8584 8.8584 9.3052 9.3052 10.1082 10.1082 10.2628 10.2628 11.0276 11.0276 11.2052 11.2052 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0349-0.0592 ( 15187 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7893 -32.7893 -32.7887 -32.7887 -30.9002 -30.9002 -30.8985 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-2.1617 -2.1617 -2.1127 -2.1127 -2.0546 -2.0546 -2.0346 -2.0346 -2.0033 -2.0033 -1.9698 -1.9698 -1.8814 -1.8814 -1.8595 -1.8595 -1.8251 -1.8251 -1.8020 -1.8020 -1.7385 -1.7385 -1.6877 -1.6877 -1.6302 -1.6302 -1.5584 -1.5584 -1.5542 -1.5542 -1.4209 -1.4209 -1.3565 -1.3565 -1.1003 -1.1003 -1.0394 -1.0394 -0.9713 -0.9713 -0.9382 -0.9382 -0.8473 -0.8473 -0.8429 -0.8429 4.1195 4.1195 4.1300 4.1300 4.5701 4.5701 4.6009 4.6009 5.1224 5.1224 5.2064 5.2064 5.4167 5.4167 5.8027 5.8027 7.5677 7.5677 7.6334 7.6334 8.3079 8.3079 8.3994 8.3994 9.1053 9.1053 10.0309 10.0309 10.2055 10.2055 10.4238 10.4238 10.6664 10.6664 10.9329 10.9329 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0349 0.1454 ( 15189 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7892 -32.7892 -32.7888 -32.7888 -30.9000 -30.9000 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7340 -22.7340 -22.6994 -22.6994 -22.0235 -22.0235 -22.0094 -22.0094 -21.7078 -21.7078 -21.6840 -21.6840 -21.5627 -21.5627 -21.5177 -21.5177 -21.3930 -21.3930 -21.3658 -21.3658 -21.3237 -21.3237 -21.3100 -21.3100 -21.1243 -21.1243 -21.1103 -21.1103 -20.6643 -20.6643 -20.6603 -20.6603 -20.4762 -20.4762 -20.4325 -20.4325 -20.3689 -20.3689 -20.3563 -20.3563 -7.9725 -7.9725 -7.9415 -7.9415 -5.6794 -5.6794 -5.6419 -5.6419 -5.2251 -5.2251 -5.1621 -5.1621 -4.6628 -4.6628 -4.5861 -4.5861 -4.5083 -4.5083 -4.4646 -4.4646 -4.3819 -4.3819 -4.3340 -4.3340 -4.2251 -4.2251 -4.1365 -4.1365 -4.0790 -4.0790 -3.9849 -3.9849 -3.8649 -3.8649 -3.8192 -3.8192 -3.2954 -3.2954 -3.2828 -3.2828 -3.1730 -3.1730 -3.1238 -3.1238 -3.0783 -3.0783 -2.9971 -2.9971 -2.9359 -2.9359 -2.8731 -2.8731 -2.8349 -2.8349 -2.7548 -2.7548 -2.6787 -2.6787 -2.5546 -2.5546 -2.4618 -2.4618 -2.3836 -2.3836 -2.3492 -2.3492 -2.2779 -2.2779 -2.2509 -2.2509 -2.2092 -2.2092 -2.1598 -2.1598 -2.1331 -2.1331 -2.1180 -2.1180 -2.0703 -2.0703 -2.0467 -2.0467 -2.0074 -2.0074 -1.9742 -1.9742 -1.9128 -1.9128 -1.8622 -1.8622 -1.8072 -1.8072 -1.7827 -1.7827 -1.7306 -1.7306 -1.6821 -1.6821 -1.6177 -1.6177 -1.5567 -1.5567 -1.5315 -1.5315 -1.4168 -1.4168 -1.3778 -1.3778 -1.1004 -1.1004 -1.0451 -1.0451 -0.9706 -0.9706 -0.9382 -0.9382 -0.8488 -0.8488 -0.8398 -0.8398 4.1205 4.1205 4.1295 4.1295 4.5784 4.5784 4.5917 4.5917 5.1323 5.1323 5.2060 5.2060 5.4563 5.4563 5.7699 5.7699 7.5666 7.5666 7.6466 7.6466 8.3242 8.3242 8.3791 8.3791 9.0155 9.0155 9.8585 9.8585 10.2485 10.2485 10.5659 10.5659 10.8149 10.8149 10.9577 10.9577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0349-0.2639 ( 15153 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7891 -32.7891 -32.7889 -32.7889 -30.8996 -30.8996 -30.8991 -30.8991 -30.7888 -30.7888 -30.7885 -30.7885 -22.7283 -22.7283 -22.7049 -22.7049 -22.0185 -22.0185 -22.0147 -22.0147 -21.7166 -21.7166 -21.6765 -21.6765 -21.5624 -21.5624 -21.5223 -21.5223 -21.3900 -21.3900 -21.3593 -21.3593 -21.3280 -21.3280 -21.3087 -21.3087 -21.1240 -21.1240 -21.1103 -21.1103 -20.6655 -20.6655 -20.6609 -20.6609 -20.4686 -20.4686 -20.4407 -20.4407 -20.3683 -20.3683 -20.3556 -20.3556 -7.9757 -7.9757 -7.9394 -7.9394 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5.1986 5.1986 5.4993 5.4993 5.7352 5.7352 7.5788 7.5788 7.6292 7.6292 8.3244 8.3244 8.3767 8.3767 8.9514 8.9514 9.7287 9.7287 10.3053 10.3053 10.5019 10.5019 10.8659 10.8659 11.0876 11.0876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1590-0.0592 ( 15162 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7893 -32.7893 -32.7887 -32.7887 -30.9002 -30.9002 -30.8985 -30.8985 -30.7888 -30.7888 -30.7885 -30.7885 -22.7348 -22.7348 -22.6986 -22.6986 -22.0142 -22.0142 -22.0042 -22.0042 -21.7194 -21.7194 -21.6970 -21.6970 -21.5567 -21.5567 -21.5178 -21.5178 -21.3937 -21.3937 -21.3733 -21.3733 -21.3275 -21.3275 -21.3089 -21.3089 -21.1149 -21.1149 -21.1041 -21.1041 -20.6645 -20.6645 -20.6559 -20.6559 -20.4821 -20.4821 -20.4256 -20.4256 -20.3762 -20.3762 -20.3549 -20.3549 -7.9701 -7.9701 -7.9487 -7.9487 -5.6796 -5.6796 -5.6420 -5.6420 -5.1988 -5.1988 -5.1276 -5.1276 -4.6557 -4.6557 -4.6102 -4.6102 -4.5192 -4.5192 -4.4823 -4.4823 -4.3720 -4.3720 -4.2987 -4.2987 -4.2730 -4.2730 -4.1369 -4.1369 -4.0816 -4.0816 -3.9498 -3.9498 -3.8949 -3.8949 -3.8502 -3.8502 -3.3379 -3.3379 -3.2905 -3.2905 -3.1845 -3.1845 -3.1597 -3.1597 -3.0527 -3.0527 -3.0090 -3.0090 -2.9321 -2.9321 -2.9000 -2.9000 -2.7646 -2.7646 -2.7002 -2.7002 -2.6247 -2.6247 -2.5443 -2.5443 -2.4030 -2.4030 -2.3782 -2.3782 -2.3399 -2.3399 -2.3186 -2.3186 -2.2663 -2.2663 -2.2097 -2.2097 -2.1589 -2.1589 -2.1537 -2.1537 -2.1149 -2.1149 -2.0824 -2.0824 -2.0392 -2.0392 -2.0046 -2.0046 -1.9733 -1.9733 -1.9053 -1.9053 -1.8890 -1.8890 -1.8570 -1.8570 -1.7673 -1.7673 -1.7267 -1.7267 -1.6867 -1.6867 -1.6337 -1.6337 -1.5397 -1.5397 -1.5273 -1.5273 -1.4281 -1.4281 -1.3986 -1.3986 -1.0971 -1.0971 -1.0556 -1.0556 -0.9624 -0.9624 -0.9198 -0.9198 -0.8648 -0.8648 -0.8307 -0.8307 4.1211 4.1211 4.1274 4.1274 4.5700 4.5700 4.6005 4.6005 5.1252 5.1252 5.2054 5.2054 5.4656 5.4656 5.7920 5.7920 7.5816 7.5816 7.6452 7.6452 8.2899 8.2899 8.3553 8.3553 9.1252 9.1252 9.7743 9.7743 10.2775 10.2775 10.5392 10.5392 10.7983 10.7983 11.0164 11.0164 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1590 0.1454 ( 15157 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7892 -32.7892 -32.7888 -32.7888 -30.9000 -30.9000 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7320 -22.7320 -22.7012 -22.7012 -22.0156 -22.0156 -22.0026 -22.0026 -21.7213 -21.7213 -21.6953 -21.6953 -21.5644 -21.5644 -21.5137 -21.5137 -21.3896 -21.3896 -21.3758 -21.3758 -21.3240 -21.3240 -21.3101 -21.3101 -21.1146 -21.1146 -21.1045 -21.1045 -20.6629 -20.6629 -20.6581 -20.6581 -20.4770 -20.4770 -20.4311 -20.4311 -20.3762 -20.3762 -20.3544 -20.3544 -7.9723 -7.9723 -7.9482 -7.9482 -5.6764 -5.6764 -5.6462 -5.6462 -5.1920 -5.1920 -5.1392 -5.1392 -4.6492 -4.6492 -4.5830 -4.5830 -4.5141 -4.5141 -4.4555 -4.4555 -4.3863 -4.3863 -4.3550 -4.3550 -4.2131 -4.2131 -4.1874 -4.1874 -4.0640 -4.0640 -3.9390 -3.9390 -3.8919 -3.8919 -3.8762 -3.8762 -3.3192 -3.3192 -3.2971 -3.2971 -3.1841 -3.1841 -3.1341 -3.1341 -3.0529 -3.0529 -2.9993 -2.9993 -2.9569 -2.9569 -2.8805 -2.8805 -2.7979 -2.7979 -2.7243 -2.7243 -2.6462 -2.6462 -2.5246 -2.5246 -2.4353 -2.4353 -2.4072 -2.4072 -2.3587 -2.3587 -2.2768 -2.2768 -2.2498 -2.2498 -2.2204 -2.2204 -2.1719 -2.1719 -2.1328 -2.1328 -2.1014 -2.1014 -2.0862 -2.0862 -2.0217 -2.0217 -2.0117 -2.0117 -1.9791 -1.9791 -1.9242 -1.9242 -1.9084 -1.9084 -1.8265 -1.8265 -1.7398 -1.7398 -1.7150 -1.7150 -1.6661 -1.6661 -1.6527 -1.6527 -1.5361 -1.5361 -1.5176 -1.5176 -1.4313 -1.4313 -1.4141 -1.4141 -1.0953 -1.0953 -1.0618 -1.0618 -0.9611 -0.9611 -0.9202 -0.9202 -0.8676 -0.8676 -0.8292 -0.8292 4.1218 4.1218 4.1270 4.1270 4.5790 4.5790 4.5911 4.5911 5.1394 5.1394 5.2019 5.2019 5.4925 5.4925 5.7743 5.7743 7.5919 7.5919 7.6427 7.6427 8.2532 8.2532 8.3562 8.3562 9.1434 9.1434 9.7215 9.7215 10.1563 10.1563 10.4250 10.4250 10.9103 10.9103 11.0843 11.0843 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1590-0.2639 ( 15161 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7891 -32.7891 -32.7889 -32.7889 -30.8996 -30.8996 -30.8991 -30.8991 -30.7888 -30.7888 -30.7885 -30.7885 -22.7267 -22.7267 -22.7061 -22.7061 -22.0110 -22.0110 -22.0073 -22.0073 -21.7279 -21.7279 -21.6898 -21.6898 -21.5649 -21.5649 -21.5205 -21.5205 -21.3852 -21.3852 -21.3676 -21.3676 -21.3247 -21.3247 -21.3125 -21.3125 -21.1147 -21.1147 -21.1043 -21.1043 -20.6640 -20.6640 -20.6593 -20.6593 -20.4676 -20.4676 -20.4407 -20.4407 -20.3751 -20.3751 -20.3541 -20.3541 -7.9741 -7.9741 -7.9476 -7.9476 -5.6749 -5.6749 -5.6477 -5.6477 -5.1906 -5.1906 -5.1443 -5.1443 -4.6757 -4.6757 -4.5900 -4.5900 -4.5133 -4.5133 -4.4260 -4.4260 -4.3530 -4.3530 -4.2857 -4.2857 -4.2535 -4.2535 -4.1859 -4.1859 -4.1487 -4.1487 -3.9265 -3.9265 -3.8978 -3.8978 -3.8450 -3.8450 -3.3287 -3.3287 -3.3010 -3.3010 -3.1582 -3.1582 -3.1225 -3.1225 -3.0345 -3.0345 -2.9627 -2.9627 -2.9471 -2.9471 -2.8653 -2.8653 -2.7960 -2.7960 -2.7720 -2.7720 -2.7249 -2.7249 -2.5243 -2.5243 -2.4549 -2.4549 -2.4009 -2.4009 -2.3590 -2.3590 -2.2867 -2.2867 -2.2222 -2.2222 -2.2072 -2.2072 -2.2027 -2.2027 -2.1562 -2.1562 -2.1211 -2.1211 -2.0762 -2.0762 -2.0457 -2.0457 -2.0057 -2.0057 -1.9716 -1.9716 -1.9163 -1.9163 -1.9012 -1.9012 -1.8421 -1.8421 -1.7370 -1.7370 -1.6957 -1.6957 -1.6497 -1.6497 -1.6325 -1.6325 -1.5415 -1.5415 -1.5206 -1.5206 -1.4295 -1.4295 -1.3883 -1.3883 -1.1058 -1.1058 -1.0553 -1.0553 -0.9630 -0.9630 -0.9216 -0.9216 -0.8692 -0.8692 -0.8311 -0.8311 4.1217 4.1217 4.1272 4.1272 4.5650 4.5650 4.6046 4.6046 5.1471 5.1471 5.1992 5.1992 5.5492 5.5492 5.7306 5.7306 7.5863 7.5863 7.6546 7.6546 8.3026 8.3026 8.3338 8.3338 8.9731 8.9731 9.6004 9.6004 10.3952 10.3952 10.4824 10.4824 10.9508 10.9508 11.0702 11.0702 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4228-0.0592 ( 15176 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7893 -32.7893 -32.7887 -32.7887 -30.9002 -30.9002 -30.8985 -30.8985 -30.7888 -30.7888 -30.7885 -30.7885 -22.7267 -22.7267 -22.6970 -22.6970 -22.0222 -22.0222 -22.0118 -22.0118 -21.7333 -21.7333 -21.7062 -21.7062 -21.5535 -21.5535 -21.5109 -21.5109 -21.3913 -21.3913 -21.3752 -21.3752 -21.3202 -21.3202 -21.2933 -21.2933 -21.1190 -21.1190 -21.0985 -21.0985 -20.6675 -20.6675 -20.6614 -20.6614 -20.4813 -20.4813 -20.4274 -20.4274 -20.3758 -20.3758 -20.3513 -20.3513 -7.9657 -7.9657 -7.9576 -7.9576 -5.6852 -5.6852 -5.6485 -5.6485 -5.1953 -5.1953 -5.1311 -5.1311 -4.6352 -4.6352 -4.6048 -4.6048 -4.5291 -4.5291 -4.4895 -4.4895 -4.3549 -4.3549 -4.3009 -4.3009 -4.2698 -4.2698 -4.1553 -4.1553 -4.1117 -4.1117 -3.9359 -3.9359 -3.8706 -3.8706 -3.8404 -3.8404 -3.3031 -3.3031 -3.2646 -3.2646 -3.1677 -3.1677 -3.1078 -3.1078 -3.0442 -3.0442 -3.0190 -3.0190 -2.9157 -2.9157 -2.8903 -2.8903 -2.7939 -2.7939 -2.7426 -2.7426 -2.6334 -2.6334 -2.5904 -2.5904 -2.4579 -2.4579 -2.4263 -2.4263 -2.3673 -2.3673 -2.3237 -2.3237 -2.2490 -2.2490 -2.2020 -2.2020 -2.1782 -2.1782 -2.1417 -2.1417 -2.0922 -2.0922 -2.0848 -2.0848 -2.0187 -2.0187 -1.9946 -1.9946 -1.9774 -1.9774 -1.9399 -1.9399 -1.8395 -1.8395 -1.7974 -1.7974 -1.7333 -1.7333 -1.7214 -1.7214 -1.6891 -1.6891 -1.6587 -1.6587 -1.5905 -1.5905 -1.5396 -1.5396 -1.4255 -1.4255 -1.4065 -1.4065 -1.1117 -1.1117 -1.0637 -1.0637 -0.9632 -0.9632 -0.9097 -0.9097 -0.8683 -0.8683 -0.8212 -0.8212 4.1225 4.1225 4.1269 4.1269 4.5698 4.5698 4.5989 4.5989 5.1141 5.1141 5.2080 5.2080 5.6339 5.6339 5.7171 5.7171 7.6570 7.6570 7.7015 7.7015 8.1748 8.1748 8.3648 8.3648 9.2190 9.2190 9.5022 9.5022 10.0244 10.0244 10.4438 10.4438 10.7197 10.7197 10.9627 10.9627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4228 0.1454 ( 15173 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7892 -32.7892 -32.7888 -32.7888 -30.9000 -30.9000 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7248 -22.7248 -22.6986 -22.6986 -22.0241 -22.0241 -22.0097 -22.0097 -21.7311 -21.7311 -21.7100 -21.7100 -21.5591 -21.5591 -21.5086 -21.5086 -21.3881 -21.3881 -21.3737 -21.3737 -21.3194 -21.3194 -21.2931 -21.2931 -21.1189 -21.1189 -21.0994 -21.0994 -20.6663 -20.6663 -20.6627 -20.6627 -20.4764 -20.4764 -20.4330 -20.4330 -20.3750 -20.3750 -20.3516 -20.3516 -7.9672 -7.9672 -7.9577 -7.9577 -5.6823 -5.6823 -5.6524 -5.6524 -5.1897 -5.1897 -5.1407 -5.1407 -4.6403 -4.6403 -4.5741 -4.5741 -4.4914 -4.4914 -4.4578 -4.4578 -4.3846 -4.3846 -4.3425 -4.3425 -4.2693 -4.2693 -4.2020 -4.2020 -4.0648 -4.0648 -3.9591 -3.9591 -3.8775 -3.8775 -3.8240 -3.8240 -3.2949 -3.2949 -3.2525 -3.2525 -3.1693 -3.1693 -3.0949 -3.0949 -3.0895 -3.0895 -2.9768 -2.9768 -2.9250 -2.9250 -2.8871 -2.8871 -2.7888 -2.7888 -2.7584 -2.7584 -2.6657 -2.6657 -2.5572 -2.5572 -2.4597 -2.4597 -2.4264 -2.4264 -2.3997 -2.3997 -2.3527 -2.3527 -2.2558 -2.2558 -2.2008 -2.2008 -2.1772 -2.1772 -2.1314 -2.1314 -2.0984 -2.0984 -2.0661 -2.0661 -2.0201 -2.0201 -2.0071 -2.0071 -1.9677 -1.9677 -1.9411 -1.9411 -1.8686 -1.8686 -1.7722 -1.7722 -1.7288 -1.7288 -1.6952 -1.6952 -1.6771 -1.6771 -1.6534 -1.6534 -1.6068 -1.6068 -1.5388 -1.5388 -1.4184 -1.4184 -1.4071 -1.4071 -1.1060 -1.1060 -1.0705 -1.0705 -0.9637 -0.9637 -0.9090 -0.9090 -0.8733 -0.8733 -0.8179 -0.8179 4.1224 4.1224 4.1272 4.1272 4.5784 4.5784 4.5902 4.5902 5.1256 5.1256 5.2027 5.2027 5.6409 5.6409 5.7240 5.7240 7.6519 7.6519 7.7174 7.7174 8.1669 8.1669 8.3743 8.3743 9.1535 9.1535 9.4355 9.4355 10.1347 10.1347 10.2436 10.2436 10.7656 10.7656 11.0898 11.0898 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4228-0.2639 ( 15160 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7891 -32.7891 -32.7889 -32.7889 -30.8996 -30.8996 -30.8991 -30.8991 -30.7889 -30.7889 -30.7885 -30.7885 -22.7195 -22.7195 -22.7036 -22.7036 -22.0194 -22.0194 -22.0147 -22.0147 -21.7391 -21.7391 -21.7025 -21.7025 -21.5621 -21.5621 -21.5127 -21.5127 -21.3821 -21.3821 -21.3699 -21.3699 -21.3192 -21.3192 -21.2949 -21.2949 -21.1187 -21.1187 -21.0993 -21.0993 -20.6674 -20.6674 -20.6638 -20.6638 -20.4662 -20.4662 -20.4432 -20.4432 -20.3747 -20.3747 -20.3508 -20.3508 -7.9689 -7.9689 -7.9572 -7.9572 -5.6793 -5.6793 -5.6555 -5.6555 -5.1809 -5.1809 -5.1553 -5.1553 -4.6628 -4.6628 -4.5794 -4.5794 -4.5102 -4.5102 -4.4258 -4.4258 -4.3773 -4.3773 -4.2654 -4.2654 -4.2414 -4.2414 -4.2240 -4.2240 -4.1252 -4.1252 -3.9738 -3.9738 -3.8745 -3.8745 -3.8127 -3.8127 -3.2837 -3.2837 -3.2677 -3.2677 -3.1451 -3.1451 -3.0874 -3.0874 -3.0523 -3.0523 -2.9616 -2.9616 -2.9174 -2.9174 -2.8620 -2.8620 -2.8340 -2.8340 -2.7985 -2.7985 -2.7143 -2.7143 -2.5624 -2.5624 -2.4872 -2.4872 -2.4415 -2.4415 -2.3702 -2.3702 -2.3065 -2.3065 -2.2521 -2.2521 -2.2333 -2.2333 -2.2040 -2.2040 -2.1344 -2.1344 -2.1097 -2.1097 -2.0674 -2.0674 -2.0445 -2.0445 -1.9949 -1.9949 -1.9562 -1.9562 -1.9446 -1.9446 -1.8757 -1.8757 -1.7780 -1.7780 -1.7371 -1.7371 -1.6890 -1.6890 -1.6658 -1.6658 -1.6259 -1.6259 -1.5701 -1.5701 -1.5284 -1.5284 -1.4173 -1.4173 -1.4074 -1.4074 -1.1212 -1.1212 -1.0631 -1.0631 -0.9652 -0.9652 -0.9106 -0.9106 -0.8711 -0.8711 -0.8210 -0.8210 4.1228 4.1228 4.1268 4.1268 4.5646 4.5646 4.6037 4.6037 5.1398 5.1398 5.1955 5.1955 5.6795 5.6795 5.6983 5.6983 7.6729 7.6729 7.6928 7.6928 8.2480 8.2480 8.3315 8.3315 9.0241 9.0241 9.3458 9.3458 10.1891 10.1891 10.2469 10.2469 10.8799 10.8799 11.0883 11.0883 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2289-0.0592 ( 15190 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7893 -32.7893 -32.7887 -32.7887 -30.9002 -30.9002 -30.8985 -30.8985 -30.7888 -30.7888 -30.7885 -30.7885 -22.7289 -22.7289 -22.6952 -22.6952 -22.0299 -22.0299 -22.0188 -22.0188 -21.7211 -21.7211 -21.6948 -21.6948 -21.5541 -21.5541 -21.5090 -21.5090 -21.3951 -21.3951 -21.3667 -21.3667 -21.3240 -21.3240 -21.2898 -21.2898 -21.1289 -21.1289 -21.1041 -21.1041 -20.6673 -20.6673 -20.6646 -20.6646 -20.4822 -20.4822 -20.4273 -20.4273 -20.3693 -20.3693 -20.3528 -20.3528 -7.9697 -7.9697 -7.9470 -7.9470 -5.6885 -5.6885 -5.6456 -5.6456 -5.2163 -5.2163 -5.1662 -5.1662 -4.6394 -4.6394 -4.6054 -4.6054 -4.5322 -4.5322 -4.4912 -4.4912 -4.3750 -4.3750 -4.2638 -4.2638 -4.2467 -4.2467 -4.1556 -4.1556 -4.1290 -4.1290 -3.9587 -3.9587 -3.8186 -3.8186 -3.7893 -3.7893 -3.2977 -3.2977 -3.2547 -3.2547 -3.1458 -3.1458 -3.1116 -3.1116 -3.0754 -3.0754 -3.0301 -3.0301 -2.9246 -2.9246 -2.8803 -2.8803 -2.8194 -2.8194 -2.7520 -2.7520 -2.6626 -2.6626 -2.6002 -2.6002 -2.4445 -2.4445 -2.4373 -2.4373 -2.3714 -2.3714 -2.3155 -2.3155 -2.2469 -2.2469 -2.2227 -2.2227 -2.2016 -2.2016 -2.1258 -2.1258 -2.0912 -2.0912 -2.0696 -2.0696 -2.0179 -2.0179 -1.9800 -1.9800 -1.9642 -1.9642 -1.8861 -1.8861 -1.8435 -1.8435 -1.7803 -1.7803 -1.7648 -1.7648 -1.7368 -1.7368 -1.7111 -1.7111 -1.6301 -1.6301 -1.6072 -1.6072 -1.5580 -1.5580 -1.4189 -1.4189 -1.3696 -1.3696 -1.1165 -1.1165 -1.0502 -1.0502 -0.9738 -0.9738 -0.9238 -0.9238 -0.8602 -0.8602 -0.8242 -0.8242 4.1209 4.1209 4.1296 4.1296 4.5699 4.5699 4.5993 4.5993 5.1125 5.1125 5.2094 5.2094 5.5421 5.5421 5.7693 5.7693 7.6411 7.6411 7.6768 7.6768 8.2082 8.2082 8.3962 8.3962 9.2108 9.2108 9.6703 9.6703 10.0375 10.0375 10.3500 10.3500 10.6083 10.6083 10.8553 10.8553 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2289 0.1454 ( 15169 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7892 -32.7892 -32.7888 -32.7888 -30.9000 -30.9000 -30.8987 -30.8987 -30.7888 -30.7888 -30.7885 -30.7885 -22.7272 -22.7272 -22.6965 -22.6965 -22.0318 -22.0318 -22.0167 -22.0167 -21.7182 -21.7182 -21.6988 -21.6988 -21.5581 -21.5581 -21.5114 -21.5114 -21.3910 -21.3910 -21.3637 -21.3637 -21.3226 -21.3226 -21.2901 -21.2901 -21.1288 -21.1288 -21.1048 -21.1048 -20.6668 -20.6668 -20.6660 -20.6660 -20.4756 -20.4756 -20.4344 -20.4344 -20.3684 -20.3684 -20.3529 -20.3529 -7.9701 -7.9701 -7.9483 -7.9483 -5.6869 -5.6869 -5.6483 -5.6483 -5.2211 -5.2211 -5.1622 -5.1622 -4.6456 -4.6456 -4.5791 -4.5791 -4.5039 -4.5039 -4.4605 -4.4605 -4.3831 -4.3831 -4.3210 -4.3210 -4.2396 -4.2396 -4.1921 -4.1921 -4.0586 -4.0586 -4.0286 -4.0286 -3.8392 -3.8392 -3.7581 -3.7581 -3.2758 -3.2758 -3.2354 -3.2354 -3.1654 -3.1654 -3.1073 -3.1073 -3.0976 -3.0976 -2.9852 -2.9852 -2.9242 -2.9242 -2.8874 -2.8874 -2.8067 -2.8067 -2.7544 -2.7544 -2.6925 -2.6925 -2.5788 -2.5788 -2.4857 -2.4857 -2.4271 -2.4271 -2.3858 -2.3858 -2.3293 -2.3293 -2.2691 -2.2691 -2.2291 -2.2291 -2.1753 -2.1753 -2.1210 -2.1210 -2.1026 -2.1026 -2.0769 -2.0769 -2.0153 -2.0153 -2.0039 -2.0039 -1.9549 -1.9549 -1.9035 -1.9035 -1.8496 -1.8496 -1.7616 -1.7616 -1.7406 -1.7406 -1.7363 -1.7363 -1.7037 -1.7037 -1.6226 -1.6226 -1.5855 -1.5855 -1.5650 -1.5650 -1.4108 -1.4108 -1.3743 -1.3743 -1.1110 -1.1110 -1.0588 -1.0588 -0.9748 -0.9748 -0.9227 -0.9227 -0.8630 -0.8630 -0.8202 -0.8202 4.1209 4.1209 4.1300 4.1300 4.5778 4.5778 4.5908 4.5908 5.1197 5.1197 5.2065 5.2065 5.5798 5.5798 5.7438 5.7438 7.6445 7.6445 7.6819 7.6819 8.2592 8.2592 8.3817 8.3817 9.0371 9.0371 9.5742 9.5742 10.1358 10.1358 10.3808 10.3808 10.7260 10.7260 10.9835 10.9835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2289-0.2639 ( 15180 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7891 -32.7891 -32.7889 -32.7889 -30.8996 -30.8996 -30.8991 -30.8991 -30.7888 -30.7888 -30.7885 -30.7885 -22.7215 -22.7215 -22.7019 -22.7019 -22.0267 -22.0267 -22.0222 -22.0222 -21.7284 -21.7284 -21.6887 -21.6887 -21.5613 -21.5613 -21.5129 -21.5129 -21.3866 -21.3866 -21.3616 -21.3616 -21.3233 -21.3233 -21.2903 -21.2903 -21.1284 -21.1284 -21.1047 -21.1047 -20.6685 -20.6685 -20.6659 -20.6659 -20.4673 -20.4673 -20.4431 -20.4431 -20.3689 -20.3689 -20.3514 -20.3514 -7.9734 -7.9734 -7.9461 -7.9461 -5.6823 -5.6823 -5.6529 -5.6529 -5.2108 -5.2108 -5.1803 -5.1803 -4.6627 -4.6627 -4.5773 -4.5773 -4.5095 -4.5095 -4.4322 -4.4322 -4.3755 -4.3755 -4.2712 -4.2712 -4.2372 -4.2372 -4.2072 -4.2072 -4.1312 -4.1312 -3.9970 -3.9970 -3.8386 -3.8386 -3.7396 -3.7396 -3.2798 -3.2798 -3.2486 -3.2486 -3.1528 -3.1528 -3.1070 -3.1070 -3.0345 -3.0345 -2.9674 -2.9674 -2.9126 -2.9126 -2.8707 -2.8707 -2.8527 -2.8527 -2.8279 -2.8279 -2.7109 -2.7109 -2.6004 -2.6004 -2.4941 -2.4941 -2.4268 -2.4268 -2.3997 -2.3997 -2.3064 -2.3064 -2.2871 -2.2871 -2.2014 -2.2014 -2.1667 -2.1667 -2.1610 -2.1610 -2.0876 -2.0876 -2.0547 -2.0547 -2.0476 -2.0476 -2.0001 -2.0001 -1.9596 -1.9596 -1.9109 -1.9109 -1.8597 -1.8597 -1.7747 -1.7747 -1.7447 -1.7447 -1.7077 -1.7077 -1.6778 -1.6778 -1.5970 -1.5970 -1.5871 -1.5871 -1.5387 -1.5387 -1.4145 -1.4145 -1.3803 -1.3803 -1.1267 -1.1267 -1.0515 -1.0515 -0.9743 -0.9743 -0.9239 -0.9239 -0.8609 -0.8609 -0.8258 -0.8258 4.1220 4.1220 4.1289 4.1289 4.5640 4.5640 4.6050 4.6050 5.1439 5.1439 5.1943 5.1943 5.5895 5.5895 5.7444 5.7444 7.6425 7.6425 7.6883 7.6883 8.2389 8.2389 8.3708 8.3708 9.0639 9.0639 9.4540 9.4540 10.1068 10.1068 10.2207 10.2207 10.9086 10.9086 11.1043 11.1043 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0698-0.1185 ( 15192 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7893 -32.7893 -32.7889 -32.7889 -30.9002 -30.9002 -30.8991 -30.8991 -30.7888 -30.7888 -30.7884 -30.7884 -22.7116 -22.7116 -22.6835 -22.6835 -22.0541 -22.0541 -22.0442 -22.0442 -21.7010 -21.7010 -21.6824 -21.6824 -21.5357 -21.5357 -21.5194 -21.5194 -21.3978 -21.3978 -21.3678 -21.3678 -21.3104 -21.3104 -21.2960 -21.2960 -21.1211 -21.1211 -21.1114 -21.1114 -20.6771 -20.6771 -20.6731 -20.6731 -20.4789 -20.4789 -20.4327 -20.4327 -20.3733 -20.3733 -20.3610 -20.3610 -7.9737 -7.9737 -7.9357 -7.9357 -5.5852 -5.5852 -5.5600 -5.5600 -5.1788 -5.1788 -5.1452 -5.1452 -4.6724 -4.6724 -4.5612 -4.5612 -4.4976 -4.4976 -4.4436 -4.4436 -4.3866 -4.3866 -4.2691 -4.2691 -4.1532 -4.1532 -4.1023 -4.1023 -4.0755 -4.0755 -3.9767 -3.9767 -3.9092 -3.9092 -3.8887 -3.8887 -3.4458 -3.4458 -3.3977 -3.3977 -3.2046 -3.2046 -3.0964 -3.0964 -3.0576 -3.0576 -3.0054 -3.0054 -2.9121 -2.9121 -2.8724 -2.8724 -2.8299 -2.8299 -2.7611 -2.7611 -2.5670 -2.5670 -2.5531 -2.5531 -2.4490 -2.4490 -2.3791 -2.3791 -2.3542 -2.3542 -2.3413 -2.3413 -2.2719 -2.2719 -2.2379 -2.2379 -2.1770 -2.1770 -2.1612 -2.1612 -2.1070 -2.1070 -2.0904 -2.0904 -2.0742 -2.0742 -2.0228 -2.0228 -1.9586 -1.9586 -1.9130 -1.9130 -1.8405 -1.8405 -1.8176 -1.8176 -1.7683 -1.7683 -1.7269 -1.7269 -1.6644 -1.6644 -1.6413 -1.6413 -1.5830 -1.5830 -1.5501 -1.5501 -1.4584 -1.4584 -1.3790 -1.3790 -1.1607 -1.1607 -1.0724 -1.0724 -1.0353 -1.0353 -1.0059 -1.0059 -0.8771 -0.8771 -0.8601 -0.8601 4.1810 4.1810 4.1924 4.1924 4.5502 4.5502 4.5987 4.5987 5.1715 5.1715 5.2000 5.2000 5.5631 5.5631 5.7803 5.7803 7.6758 7.6758 7.7555 7.7555 8.3293 8.3293 8.3748 8.3748 9.1843 9.1843 9.6437 9.6437 10.4043 10.4043 10.5562 10.5562 10.7665 10.7665 10.9058 10.9058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0698 0.0862 ( 15190 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7893 -32.7893 -32.7889 -32.7889 -30.9001 -30.9001 -30.8991 -30.8991 -30.7888 -30.7888 -30.7885 -30.7885 -22.7128 -22.7128 -22.6824 -22.6824 -22.0608 -22.0608 -22.0372 -22.0372 -21.6985 -21.6985 -21.6818 -21.6818 -21.5420 -21.5420 -21.5172 -21.5172 -21.3996 -21.3996 -21.3683 -21.3683 -21.3069 -21.3069 -21.2966 -21.2966 -21.1216 -21.1216 -21.1104 -21.1104 -20.6759 -20.6759 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-1.0390 -1.0037 -1.0037 -0.8753 -0.8753 -0.8539 -0.8539 4.1817 4.1817 4.1920 4.1920 4.5669 4.5669 4.5814 4.5814 5.1668 5.1668 5.2032 5.2032 5.5812 5.5812 5.7661 5.7661 7.6439 7.6439 7.7866 7.7866 8.2940 8.2940 8.4117 8.4117 9.2321 9.2321 9.6900 9.6900 10.1627 10.1627 10.4425 10.4425 10.8679 10.8679 10.9965 10.9965 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0698-0.3232 ( 15200 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7892 -32.7892 -32.7890 -32.7890 -30.8998 -30.8998 -30.8994 -30.8994 -30.7888 -30.7888 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-2.0958 -2.0865 -2.0865 -2.0695 -2.0695 -2.0568 -2.0568 -2.0023 -2.0023 -1.9171 -1.9171 -1.8439 -1.8439 -1.7739 -1.7739 -1.7476 -1.7476 -1.7118 -1.7118 -1.6727 -1.6727 -1.6407 -1.6407 -1.5604 -1.5604 -1.5452 -1.5452 -1.4600 -1.4600 -1.3864 -1.3864 -1.1640 -1.1640 -1.0750 -1.0750 -1.0351 -1.0351 -1.0081 -1.0081 -0.8781 -0.8781 -0.8553 -0.8553 4.1817 4.1817 4.1919 4.1919 4.5566 4.5566 4.5914 4.5914 5.1789 5.1789 5.1982 5.1982 5.5947 5.5947 5.7571 5.7571 7.6873 7.6873 7.7559 7.7559 8.3000 8.3000 8.4040 8.4040 9.2799 9.2799 9.3437 9.3437 10.4079 10.4079 10.5926 10.5926 10.8654 10.8654 10.9508 10.9508 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 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0.0000 0.0000 0.0000 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 0.1241-0.1185 ( 15171 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7893 -32.7893 -32.7889 -32.7889 -30.9001 -30.9001 -30.8991 -30.8991 -30.7888 -30.7888 -30.7884 -30.7884 -22.7131 -22.7131 -22.6881 -22.6881 -22.0417 -22.0417 -22.0322 -22.0322 -21.7043 -21.7043 -21.6812 -21.6812 -21.5382 -21.5382 -21.5251 -21.5251 -21.3923 -21.3923 -21.3691 -21.3691 -21.3231 -21.3231 -21.3067 -21.3067 -21.1176 -21.1176 -21.1139 -21.1139 -20.6744 -20.6744 -20.6673 -20.6673 -20.4790 -20.4790 -20.4326 -20.4326 -20.3762 -20.3762 -20.3565 -20.3565 -7.9671 -7.9671 -7.9375 -7.9375 -5.6010 -5.6010 -5.5759 -5.5759 -5.1800 -5.1800 -5.1354 -5.1354 -4.6792 -4.6792 -4.5477 -4.5477 -4.4832 -4.4832 -4.4422 -4.4422 -4.3907 -4.3907 -4.2689 -4.2689 -4.1644 -4.1644 -4.1299 -4.1299 -4.0461 -4.0461 -3.9633 -3.9633 -3.9278 -3.9278 -3.8928 -3.8928 -3.3857 -3.3857 -3.3708 -3.3708 -3.2020 -3.2020 -3.1118 -3.1118 -3.0796 -3.0796 -3.0318 -3.0318 -2.9232 -2.9232 -2.8979 -2.8979 -2.8118 -2.8118 -2.7471 -2.7471 -2.5642 -2.5642 -2.4734 -2.4734 -2.4302 -2.4302 -2.4040 -2.4040 -2.3707 -2.3707 -2.3327 -2.3327 -2.2958 -2.2958 -2.2245 -2.2245 -2.2062 -2.2062 -2.1520 -2.1520 -2.1052 -2.1052 -2.0857 -2.0857 -2.0533 -2.0533 -2.0119 -2.0119 -1.9693 -1.9693 -1.9216 -1.9216 -1.8717 -1.8717 -1.8629 -1.8629 -1.7711 -1.7711 -1.7251 -1.7251 -1.6620 -1.6620 -1.6339 -1.6339 -1.5787 -1.5787 -1.5533 -1.5533 -1.4562 -1.4562 -1.4143 -1.4143 -1.1327 -1.1327 -1.1017 -1.1017 -1.0494 -1.0494 -0.9687 -0.9687 -0.8834 -0.8834 -0.8400 -0.8400 4.1822 4.1822 4.1899 4.1899 4.5495 4.5495 4.5951 4.5951 5.1683 5.1683 5.1952 5.1952 5.5613 5.5613 5.7413 5.7413 7.6833 7.6833 7.8268 7.8268 8.3163 8.3163 8.3603 8.3603 9.3433 9.3433 9.8295 9.8295 10.3522 10.3522 10.5400 10.5400 10.7230 10.7230 10.9368 10.9368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1241 0.0862 ( 15187 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7893 -32.7893 -32.7889 -32.7889 -30.9001 -30.9001 -30.8991 -30.8991 -30.7888 -30.7888 -30.7885 -30.7885 -22.7145 -22.7145 -22.6867 -22.6867 -22.0480 -22.0480 -22.0257 -22.0257 -21.7024 -21.7024 -21.6808 -21.6808 -21.5460 -21.5460 -21.5193 -21.5193 -21.3928 -21.3928 -21.3725 -21.3725 -21.3202 -21.3202 -21.3065 -21.3065 -21.1179 -21.1179 -21.1133 -21.1133 -20.6728 -20.6728 -20.6691 -20.6691 -20.4773 -20.4773 -20.4334 -20.4334 -20.3768 -20.3768 -20.3567 -20.3567 -7.9670 -7.9670 -7.9385 -7.9385 -5.6033 -5.6033 -5.5750 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5.5585 5.7456 5.7456 7.7030 7.7030 7.8099 7.8099 8.2822 8.2822 8.3821 8.3821 9.3722 9.3722 9.9547 9.9547 10.2895 10.2895 10.3962 10.3962 10.6089 10.6089 10.9485 10.9485 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1241-0.3232 ( 15182 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7892 -32.7892 -32.7890 -32.7890 -30.8998 -30.8998 -30.8994 -30.8994 -30.7888 -30.7888 -30.7885 -30.7885 -22.7109 -22.7109 -22.6902 -22.6902 -22.0446 -22.0446 -22.0291 -22.0291 -21.7059 -21.7059 -21.6788 -21.6788 -21.5453 -21.5453 -21.5228 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-1.6837 -1.6227 -1.6227 -1.5765 -1.5765 -1.5572 -1.5572 -1.4525 -1.4525 -1.4193 -1.4193 -1.1328 -1.1328 -1.1027 -1.1027 -1.0495 -1.0495 -0.9721 -0.9721 -0.8880 -0.8880 -0.8358 -0.8358 4.1824 4.1824 4.1898 4.1898 4.5575 4.5575 4.5866 4.5866 5.1720 5.1720 5.1958 5.1958 5.6056 5.6056 5.7058 5.7058 7.7398 7.7398 7.7965 7.7965 8.2722 8.2722 8.3834 8.3834 9.3386 9.3386 9.6062 9.6062 10.3799 10.3799 10.6255 10.6255 10.7721 10.7721 11.0304 11.0304 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4577-0.1185 ( 15170 PWs) bands (ev): -54.8809 -54.8809 -54.8809 -54.8809 -32.7893 -32.7893 -32.7889 -32.7889 -30.9001 -30.9001 -30.8991 -30.8991 -30.7889 -30.7889 -30.7884 -30.7884 -22.7103 -22.7103 -22.6910 -22.6910 -22.0370 -22.0370 -22.0287 -22.0287 -21.7110 -21.7110 -21.6810 -21.6810 -21.5435 -21.5435 -21.5198 -21.5198 -21.3816 -21.3816 -21.3740 -21.3740 -21.3297 -21.3297 -21.3076 -21.3076 -21.1261 -21.1261 -21.1121 -21.1121 -20.6741 -20.6741 -20.6665 -20.6665 -20.4788 -20.4788 -20.4338 -20.4338 -20.3744 -20.3744 -20.3515 -20.3515 -7.9579 -7.9579 -7.9411 -7.9411 -5.6154 -5.6154 -5.5956 -5.5956 -5.1938 -5.1938 -5.1443 -5.1443 -4.6772 -4.6772 -4.5529 -4.5529 -4.4903 -4.4903 -4.4309 -4.4309 -4.3628 -4.3628 -4.3150 -4.3150 -4.1526 -4.1526 -4.1217 -4.1217 -4.0068 -4.0068 -3.9529 -3.9529 -3.9369 -3.9369 -3.8820 -3.8820 -3.3557 -3.3557 -3.3175 -3.3175 -3.1899 -3.1899 -3.1020 -3.1020 -3.0685 -3.0685 -3.0280 -3.0280 -2.9197 -2.9197 -2.8901 -2.8901 -2.7993 -2.7993 -2.7569 -2.7569 -2.6056 -2.6056 -2.5230 -2.5230 -2.4483 -2.4483 -2.4240 -2.4240 -2.4048 -2.4048 -2.3521 -2.3521 -2.2661 -2.2661 -2.2479 -2.2479 -2.1935 -2.1935 -2.1312 -2.1312 -2.1155 -2.1155 -2.0664 -2.0664 -2.0327 -2.0327 -2.0208 -2.0208 -1.9891 -1.9891 -1.9110 -1.9110 -1.8671 -1.8671 -1.8553 -1.8553 -1.7538 -1.7538 -1.7088 -1.7088 -1.6785 -1.6785 -1.6398 -1.6398 -1.5992 -1.5992 -1.5652 -1.5652 -1.4817 -1.4817 -1.4212 -1.4212 -1.1347 -1.1347 -1.1040 -1.1040 -1.0509 -1.0509 -0.9546 -0.9546 -0.8847 -0.8847 -0.8234 -0.8234 4.1834 4.1834 4.1886 4.1886 4.5492 4.5492 4.5907 4.5907 5.1515 5.1515 5.1979 5.1979 5.6116 5.6116 5.6710 5.6710 7.8523 7.8523 7.8733 7.8733 8.2921 8.2921 8.3568 8.3568 9.5872 9.5872 9.8004 9.8004 10.0665 10.0665 10.2571 10.2571 10.6366 10.6366 10.7927 10.7927 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4577 0.0862 ( 15185 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7893 -32.7893 -32.7889 -32.7889 -30.9001 -30.9001 -30.8991 -30.8991 -30.7888 -30.7888 -30.7885 -30.7885 -22.7122 -22.7122 -22.6890 -22.6890 -22.0434 -22.0434 -22.0221 -22.0221 -21.7071 -21.7071 -21.6841 -21.6841 -21.5483 -21.5483 -21.5152 -21.5152 -21.3828 -21.3828 -21.3763 -21.3763 -21.3284 -21.3284 -21.3061 -21.3061 -21.1270 -21.1270 -21.1117 -21.1117 -20.6727 -20.6727 -20.6678 -20.6678 -20.4777 -20.4777 -20.4341 -20.4341 -20.3738 -20.3738 -20.3528 -20.3528 -7.9581 -7.9581 -7.9418 -7.9418 -5.6176 -5.6176 -5.5945 -5.5945 -5.1908 -5.1908 -5.1461 -5.1461 -4.6385 -4.6385 -4.5552 -4.5552 -4.4692 -4.4692 -4.4341 -4.4341 -4.3816 -4.3816 -4.3039 -4.3039 -4.1951 -4.1951 -4.1422 -4.1422 -3.9899 -3.9899 -3.9621 -3.9621 -3.9201 -3.9201 -3.9068 -3.9068 -3.3614 -3.3614 -3.2953 -3.2953 -3.1974 -3.1974 -3.1041 -3.1041 -3.0777 -3.0777 -3.0540 -3.0540 -2.9320 -2.9320 -2.8923 -2.8923 -2.7543 -2.7543 -2.7297 -2.7297 -2.5587 -2.5587 -2.5450 -2.5450 -2.4617 -2.4617 -2.4296 -2.4296 -2.3993 -2.3993 -2.3518 -2.3518 -2.3153 -2.3153 -2.2514 -2.2514 -2.1743 -2.1743 -2.1306 -2.1306 -2.0920 -2.0920 -2.0799 -2.0799 -2.0461 -2.0461 -1.9935 -1.9935 -1.9754 -1.9754 -1.9208 -1.9208 -1.8846 -1.8846 -1.8446 -1.8446 -1.7358 -1.7358 -1.7271 -1.7271 -1.6824 -1.6824 -1.6268 -1.6268 -1.6189 -1.6189 -1.5746 -1.5746 -1.4687 -1.4687 -1.4268 -1.4268 -1.1308 -1.1308 -1.1079 -1.1079 -1.0520 -1.0520 -0.9562 -0.9562 -0.8885 -0.8885 -0.8167 -0.8167 4.1838 4.1838 4.1882 4.1882 4.5644 4.5644 4.5764 4.5764 5.1441 5.1441 5.2052 5.2052 5.6043 5.6043 5.6811 5.6811 7.8368 7.8368 7.9016 7.9016 8.2692 8.2692 8.3650 8.3650 9.5541 9.5541 9.8437 9.8437 10.0762 10.0762 10.3884 10.3884 10.5099 10.5099 10.8951 10.8951 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4577-0.3231 ( 15167 PWs) bands (ev): -54.8809 -54.8809 -54.8808 -54.8808 -32.7892 -32.7892 -32.7890 -32.7890 -30.8998 -30.8998 -30.8994 -30.8994 -30.7888 -30.7888 -30.7885 -30.7885 -22.7093 -22.7093 -22.6917 -22.6917 -22.0407 -22.0407 -22.0249 -22.0249 -21.7109 -21.7109 -21.6807 -21.6807 -21.5491 -21.5491 -21.5195 -21.5195 -21.3796 -21.3796 -21.3739 -21.3739 -21.3257 -21.3257 -21.3086 -21.3086 -21.1265 -21.1265 -21.1121 -21.1121 -20.6722 -20.6722 -20.6688 -20.6688 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-0.8888 -0.8888 -0.8185 -0.8185 4.1840 4.1840 4.1881 4.1881 4.5553 4.5553 4.5850 4.5850 5.1584 5.1584 5.1963 5.1963 5.6316 5.6316 5.6589 5.6589 7.8506 7.8506 7.8966 7.8966 8.2636 8.2636 8.3772 8.3772 9.5129 9.5129 9.7762 9.7762 10.0210 10.0210 10.1632 10.1632 10.8125 10.8125 10.9204 10.9204 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2638-0.1185 ( 15197 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7893 -32.7893 -32.7889 -32.7889 -30.9002 -30.9002 -30.8991 -30.8991 -30.7889 -30.7889 -30.7884 -30.7884 -22.7091 -22.7091 -22.6860 -22.6860 -22.0499 -22.0499 -22.0411 -22.0411 -21.7073 -21.7073 -21.6807 -21.6807 -21.5402 -21.5402 -21.5158 -21.5158 -21.3916 -21.3916 -21.3664 -21.3664 -21.3255 -21.3255 -21.2911 -21.2911 -21.1310 -21.1310 -21.1074 -21.1074 -20.6776 -20.6776 -20.6717 -20.6717 -20.4787 -20.4787 -20.4339 -20.4339 -20.3723 -20.3723 -20.3552 -20.3552 -7.9665 -7.9665 -7.9373 -7.9373 -5.6016 -5.6016 -5.5799 -5.5799 -5.1927 -5.1927 -5.1521 -5.1521 -4.6712 -4.6712 -4.5565 -4.5565 -4.5019 -4.5019 -4.4336 -4.4336 -4.3779 -4.3779 -4.3078 -4.3078 -4.1391 -4.1391 -4.1128 -4.1128 -4.0307 -4.0307 -3.9660 -3.9660 -3.9086 -3.9086 -3.8647 -3.8647 -3.4200 -3.4200 -3.3467 -3.3467 -3.2020 -3.2020 -3.1012 -3.1012 -3.0545 -3.0545 -2.9930 -2.9930 -2.9038 -2.9038 -2.8707 -2.8707 -2.8374 -2.8374 -2.7859 -2.7859 -2.5638 -2.5638 -2.5206 -2.5206 -2.4742 -2.4742 -2.4090 -2.4090 -2.3753 -2.3753 -2.3591 -2.3591 -2.3145 -2.3145 -2.2226 -2.2226 -2.2136 -2.2136 -2.1546 -2.1546 -2.1140 -2.1140 -2.0702 -2.0702 -2.0337 -2.0337 -2.0093 -2.0093 -1.9709 -1.9709 -1.9063 -1.9063 -1.8534 -1.8534 -1.8242 -1.8242 -1.7445 -1.7445 -1.7193 -1.7193 -1.6812 -1.6812 -1.6424 -1.6424 -1.6038 -1.6038 -1.5612 -1.5612 -1.4658 -1.4658 -1.3959 -1.3959 -1.1552 -1.1552 -1.0835 -1.0835 -1.0551 -1.0551 -0.9756 -0.9756 -0.8812 -0.8812 -0.8375 -0.8375 4.1818 4.1818 4.1914 4.1914 4.5498 4.5498 4.5944 4.5944 5.1552 5.1552 5.2022 5.2022 5.5929 5.5929 5.7305 5.7305 7.7688 7.7688 7.8767 7.8767 8.3073 8.3073 8.3647 8.3647 9.2856 9.2856 9.8009 9.8009 10.0379 10.0379 10.3021 10.3021 10.7019 10.7019 10.8126 10.8126 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2638 0.0862 ( 15210 PWs) bands (ev): -54.8810 -54.8810 -54.8810 -54.8810 -32.7893 -32.7893 -32.7889 -32.7889 -30.9001 -30.9001 -30.8992 -30.8992 -30.7888 -30.7888 -30.7885 -30.7885 -22.7107 -22.7107 -22.6845 -22.6845 -22.0568 -22.0568 -22.0339 -22.0339 -21.7023 -21.7023 -21.6838 -21.6838 -21.5453 -21.5453 -21.5131 -21.5131 -21.3939 -21.3939 -21.3670 -21.3670 -21.3226 -21.3226 -21.2906 -21.2906 -21.1318 -21.1318 -21.1070 -21.1070 -20.6769 -20.6769 -20.6724 -20.6724 -20.4773 -20.4773 -20.4347 -20.4347 -20.3718 -20.3718 -20.3564 -20.3564 -7.9657 -7.9657 -7.9388 -7.9388 -5.6085 -5.6085 -5.5743 -5.5743 -5.1935 -5.1935 -5.1500 -5.1500 -4.6293 -4.6293 -4.5496 -4.5496 -4.4763 -4.4763 -4.4396 -4.4396 -4.3815 -4.3815 -4.3290 -4.3290 -4.2046 -4.2046 -4.1427 -4.1427 -4.0273 -4.0273 -3.9486 -3.9486 -3.8991 -3.8991 -3.8543 -3.8543 -3.4146 -3.4146 -3.3424 -3.3424 -3.2130 -3.2130 -3.1150 -3.1150 -3.0559 -3.0559 -3.0130 -3.0130 -2.9050 -2.9050 -2.8799 -2.8799 -2.7946 -2.7946 -2.7279 -2.7279 -2.5439 -2.5439 -2.5240 -2.5240 -2.4837 -2.4837 -2.4160 -2.4160 -2.3901 -2.3901 -2.3647 -2.3647 -2.3251 -2.3251 -2.2791 -2.2791 -2.2082 -2.2082 -2.1479 -2.1479 -2.0964 -2.0964 -2.0737 -2.0737 -2.0392 -2.0392 -1.9962 -1.9962 -1.9514 -1.9514 -1.9218 -1.9218 -1.8625 -1.8625 -1.7908 -1.7908 -1.7372 -1.7372 -1.7160 -1.7160 -1.7048 -1.7048 -1.6409 -1.6409 -1.6044 -1.6044 -1.5784 -1.5784 -1.4477 -1.4477 -1.4050 -1.4050 -1.1503 -1.1503 -1.0874 -1.0874 -1.0572 -1.0572 -0.9771 -0.9771 -0.8834 -0.8834 -0.8299 -0.8299 4.1820 4.1820 4.1915 4.1915 4.5673 4.5673 4.5767 4.5767 5.1462 5.1462 5.2087 5.2087 5.6301 5.6301 5.6976 5.6976 7.7988 7.7988 7.8406 7.8406 8.2834 8.2834 8.3991 8.3991 9.3333 9.3333 9.7751 9.7751 9.9951 9.9951 10.2118 10.2118 10.7110 10.7110 11.0024 11.0024 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2638-0.3232 ( 15190 PWs) bands (ev): -54.8810 -54.8810 -54.8809 -54.8809 -32.7892 -32.7892 -32.7890 -32.7890 -30.8998 -30.8998 -30.8994 -30.8994 -30.7888 -30.7888 -30.7885 -30.7885 -22.7083 -22.7083 -22.6866 -22.6866 -22.0541 -22.0541 -22.0366 -22.0366 -21.7078 -21.7078 -21.6787 -21.6787 -21.5436 -21.5436 -21.5195 -21.5195 -21.3908 -21.3908 -21.3651 -21.3651 -21.3218 -21.3218 -21.2912 -21.2912 -21.1304 -21.1304 -21.1079 -21.1079 -20.6764 -20.6764 -20.6734 -20.6734 -20.4720 -20.4720 -20.4409 -20.4409 -20.3723 -20.3723 -20.3548 -20.3548 -7.9677 -7.9677 -7.9375 -7.9375 -5.6032 -5.6032 -5.5795 -5.5795 -5.1874 -5.1874 -5.1605 -5.1605 -4.6458 -4.6458 -4.5686 -4.5686 -4.4389 -4.4389 -4.4096 -4.4096 -4.3818 -4.3818 -4.3295 -4.3295 -4.1885 -4.1885 -4.1397 -4.1397 -4.0491 -4.0491 -4.0186 -4.0186 -3.9006 -3.9006 -3.8102 -3.8102 -3.3917 -3.3917 -3.3580 -3.3580 -3.1777 -3.1777 -3.1002 -3.1002 -3.0480 -3.0480 -2.9691 -2.9691 -2.9277 -2.9277 -2.9000 -2.9000 -2.8372 -2.8372 -2.7524 -2.7524 -2.5706 -2.5706 -2.5081 -2.5081 -2.4933 -2.4933 -2.4440 -2.4440 -2.3937 -2.3937 -2.3420 -2.3420 -2.2873 -2.2873 -2.2463 -2.2463 -2.2336 -2.2336 -2.1711 -2.1711 -2.1029 -2.1029 -2.0654 -2.0654 -2.0386 -2.0386 -2.0123 -2.0123 -1.9996 -1.9996 -1.9049 -1.9049 -1.8565 -1.8565 -1.7857 -1.7857 -1.7468 -1.7468 -1.7196 -1.7196 -1.6742 -1.6742 -1.6475 -1.6475 -1.5736 -1.5736 -1.5607 -1.5607 -1.4578 -1.4578 -1.4013 -1.4013 -1.1585 -1.1585 -1.0896 -1.0896 -1.0569 -1.0569 -0.9741 -0.9741 -0.8814 -0.8814 -0.8326 -0.8326 4.1825 4.1825 4.1908 4.1908 4.5545 4.5545 4.5898 4.5898 5.1646 5.1646 5.1993 5.1993 5.6028 5.6028 5.7272 5.7272 7.7860 7.7860 7.8613 7.8613 8.2889 8.2889 8.3938 8.3938 9.4098 9.4098 9.4932 9.4932 10.0062 10.0062 10.2711 10.2711 10.7322 10.7322 11.1379 11.1379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9648 ev ! total energy = -1251.46967328 Ry Harris-Foulkes estimate = -1251.46967326 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -878.13749575 Ry hartree contribution = 518.25800548 Ry xc contribution = -253.93714631 Ry ewald contribution = -637.65303670 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 53 iterations Writing output data file NbSbF10.save init_run : 21.06s CPU 14.37s WALL ( 1 calls) electrons : 2998.94s CPU 2234.35s WALL ( 1 calls) Called by init_run: wfcinit : 18.68s CPU 12.59s WALL ( 1 calls) potinit : 0.38s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 2408.21s CPU 1920.20s WALL ( 53 calls) sum_band : 555.55s CPU 292.90s WALL ( 53 calls) v_of_rho : 1.48s CPU 0.76s WALL ( 54 calls) v_h : 0.08s CPU 0.05s WALL ( 54 calls) v_xc : 1.40s CPU 0.71s WALL ( 54 calls) newd : 31.30s CPU 19.29s WALL ( 54 calls) mix_rho : 1.84s CPU 0.94s WALL ( 53 calls) Called by c_bands: init_us_2 : 12.11s CPU 6.30s WALL ( 3317 calls) cegterg : 2290.33s CPU 1857.93s WALL ( 1643 calls) Called by sum_band: sum_band:bec : 47.20s CPU 23.98s WALL ( 1643 calls) addusdens : 22.23s CPU 15.66s WALL ( 53 calls) Called by *egterg: h_psi : 1357.01s CPU 965.19s WALL ( 5222 calls) s_psi : 164.94s CPU 150.13s WALL ( 5222 calls) g_psi : 3.24s CPU 3.51s WALL ( 3548 calls) cdiaghg : 351.81s CPU 356.71s WALL ( 5191 calls) cegterg:over : 136.16s CPU 135.82s WALL ( 3548 calls) cegterg:upda : 94.70s CPU 94.50s WALL ( 3548 calls) cegterg:last : 46.05s CPU 45.95s WALL ( 1643 calls) cdiaghg:chol : 22.57s CPU 23.40s WALL ( 5191 calls) cdiaghg:inve : 17.80s CPU 18.09s WALL ( 5191 calls) cdiaghg:para : 32.85s CPU 33.69s WALL ( 10382 calls) Called by h_psi: h_psi:vloc : 971.52s CPU 663.78s WALL ( 5222 calls) h_psi:vnl : 370.36s CPU 290.14s WALL ( 5222 calls) add_vuspsi : 167.95s CPU 135.85s WALL ( 5222 calls) General routines calbec : 348.27s CPU 228.60s WALL ( 6865 calls) fft : 3.87s CPU 2.07s WALL ( 1658 calls) ffts : 0.65s CPU 0.36s WALL ( 428 calls) fftw : 1162.79s CPU 745.63s WALL ( 4283012 calls) interpolate : 1.52s CPU 0.80s WALL ( 428 calls) Parallel routines fft_scatter : 560.03s CPU 382.20s WALL ( 4285098 calls) PWSCF : 50m36.84s CPU 38m18.86s WALL This run was terminated on: 1:11: 2 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=