Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:30:29 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 42 12 5541 1513 247 Max 100 43 13 5547 1544 251 Sum 7149 3037 903 399127 109947 17899 bravais-lattice index = 14 lattice parameter (alat) = 15.3763 a.u. unit-cell volume = 2786.1456 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 416.0000 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)= 15.376300 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.297756 celldm(5)= -0.297756 celldm(6)= -0.404489 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.404489 0.914543 0.000000 ) a(3) = ( -0.297756 -0.457271 0.838000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.442285 0.596659 ) b(2) = ( 0.000000 1.093442 0.596659 ) b(3) = ( 0.000000 0.000000 1.193317 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Hg 12.00 200.59000 Hg( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4190001 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2983293), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5966585), wk = 0.0156250 k( 4) = ( 0.0000000 0.2733606 0.1491646), wk = 0.0625000 k( 5) = ( 0.0000000 0.2733606 0.4474939), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5467212 -0.2983293), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5467212 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1105713 0.1491646), wk = 0.0625000 k( 9) = ( 0.2500000 0.1105713 0.4474939), wk = 0.0625000 k( 10) = ( 0.2500000 0.3839319 0.2983293), wk = 0.0625000 k( 11) = ( 0.2500000 0.3839319 0.5966585), wk = 0.0312500 k( 12) = ( 0.2500000 0.3839319 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4361499 -0.1491646), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4361499 -0.7458232), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1627893 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1627893 0.2983293), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1627893 -0.5966585), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2211426 -0.2983293), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2211426 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0522180 -0.1491646), wk = 0.0625000 k( 21) = ( -0.5000000 0.0522180 -0.7458232), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7678638 -0.5966585), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7678638 -0.2983293), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7678638 -1.1933171), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 399127 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 109947 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 404, 144) NL pseudopotentials 1.11 Mb ( 202, 360) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5542) G-vector shells 0.02 Mb ( 2550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 404, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.58 Mb ( 360, 2, 144) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.99929, renormalised to 120.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 13.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 39.6 secs total energy = -658.97105959 Ry Harris-Foulkes estimate = -661.94376934 Ry estimated scf accuracy < 3.83890440 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.7 total cpu time spent up to now is 75.6 secs total energy = -659.09439827 Ry Harris-Foulkes estimate = -662.45356293 Ry estimated scf accuracy < 7.83391576 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.6 total cpu time spent up to now is 106.2 secs total energy = -660.62396240 Ry Harris-Foulkes estimate = -660.94650650 Ry estimated scf accuracy < 0.84515751 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 2.3 total cpu time spent up to now is 134.5 secs total energy = -660.77108956 Ry Harris-Foulkes estimate = -660.77593761 Ry estimated scf accuracy < 0.01227030 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.02E-05, avg # of iterations = 6.4 total cpu time spent up to now is 187.0 secs total energy = -660.78443598 Ry Harris-Foulkes estimate = -660.78645203 Ry estimated scf accuracy < 0.00370002 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 10.2 total cpu time spent up to now is 233.9 secs total energy = -660.78493042 Ry Harris-Foulkes estimate = -660.78510342 Ry estimated scf accuracy < 0.00038335 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 4.2 total cpu time spent up to now is 275.6 secs total energy = -660.78505518 Ry Harris-Foulkes estimate = -660.78516075 Ry estimated scf accuracy < 0.00019978 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 306.5 secs total energy = -660.78508066 Ry Harris-Foulkes estimate = -660.78514778 Ry estimated scf accuracy < 0.00020365 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 331.7 secs total energy = -660.78511325 Ry Harris-Foulkes estimate = -660.78511403 Ry estimated scf accuracy < 0.00000200 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 4.0 total cpu time spent up to now is 372.6 secs total energy = -660.78511650 Ry Harris-Foulkes estimate = -660.78511767 Ry estimated scf accuracy < 0.00000389 Ry iteration # 11 ecut= 44.00 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 398.0 secs total energy = -660.78511645 Ry Harris-Foulkes estimate = -660.78511692 Ry estimated scf accuracy < 0.00000119 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 423.4 secs total energy = -660.78511651 Ry Harris-Foulkes estimate = -660.78511659 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 4.0 total cpu time spent up to now is 456.0 secs total energy = -660.78511660 Ry Harris-Foulkes estimate = -660.78511660 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 478.5 secs total energy = -660.78511659 Ry Harris-Foulkes estimate = -660.78511660 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 497.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13761 PWs) bands (ev): -15.0673 -15.0673 -14.9412 -14.9412 -14.9404 -14.9404 -14.9281 -14.9281 -14.9259 -14.9259 -14.9230 -14.9230 -14.9157 -14.9157 -14.9026 -14.9026 -8.6000 -8.6000 -8.5391 -8.5391 -8.5338 -8.5338 -8.5041 -8.5041 -5.8789 -5.8789 -5.8203 -5.8203 -5.8148 -5.8148 -5.7505 -5.7505 -5.6852 -5.6852 -5.6294 -5.6294 -5.6073 -5.6073 -5.5929 -5.5929 -5.0941 -5.0941 -4.9340 -4.9340 -4.7753 -4.7753 -4.5886 -4.5886 -4.4639 -4.4639 -4.3577 -4.3577 -4.3460 -4.3460 -4.1869 -4.1869 -4.0254 -4.0254 -3.9972 -3.9972 -3.8628 -3.8628 -3.7203 -3.7203 -3.5916 -3.5916 -3.5457 -3.5457 -3.3741 -3.3741 -3.3453 -3.3453 -2.4432 -2.4432 -2.4070 -2.4070 -2.1465 -2.1465 -1.7836 -1.7836 -1.7041 -1.7041 -1.5170 -1.5170 -1.4413 -1.4413 -1.4086 -1.4086 -1.2578 -1.2578 -1.2448 -1.2448 -1.1444 -1.1444 -1.1434 -1.1434 -1.0361 -1.0361 -0.9924 -0.9924 -0.9167 -0.9167 -0.9055 -0.9055 -0.8810 -0.8810 -0.8409 -0.8409 -0.7907 -0.7907 -0.7280 -0.7280 -0.7106 -0.7106 -0.5320 -0.5320 -0.4657 -0.4657 0.1465 0.1465 4.2263 4.2263 4.4692 4.4692 4.5611 4.5611 4.7057 4.7057 4.9925 4.9925 5.4645 5.4645 5.5139 5.5139 6.1222 6.1222 6.2454 6.2454 6.2536 6.2536 6.3112 6.3112 6.3691 6.3691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2983 ( 13717 PWs) bands (ev): -15.0477 -15.0476 -14.9525 -14.9522 -14.9408 -14.9406 -14.9372 -14.9372 -14.9251 -14.9248 -14.9236 -14.9235 -14.9155 -14.9136 -14.9055 -14.9038 -8.5830 -8.5806 -8.5351 -8.5337 -8.5304 -8.5280 -8.5114 -8.5097 -5.8946 -5.8370 -5.8308 -5.8271 -5.8242 -5.7838 -5.7781 -5.7555 -5.6954 -5.6876 -5.6744 -5.6223 -5.6184 -5.6039 -5.5842 -5.5762 -5.1593 -5.1291 -4.9828 -4.9561 -4.9174 -4.8196 -4.7635 -4.6849 -4.4018 -4.3965 -4.3702 -4.3239 -4.2910 -4.2652 -4.2365 -4.1238 -4.1174 -3.9881 -3.9048 -3.8564 -3.8420 -3.8084 -3.7209 -3.7089 -3.6210 -3.5875 -3.5025 -3.4375 -3.3231 -3.2121 -3.1947 -3.1349 -2.6480 -2.5892 -2.4313 -2.4163 -2.0032 -1.9487 -1.8699 -1.8401 -1.8138 -1.7408 -1.6974 -1.6580 -1.5483 -1.5254 -1.5197 -1.4930 -1.4630 -1.4328 -1.2105 -1.2102 -1.1775 -1.1717 -1.0823 -1.0813 -1.0649 -1.0565 -1.0516 -1.0270 -0.9699 -0.9379 -0.8896 -0.8860 -0.8187 -0.8058 -0.7839 -0.7712 -0.7644 -0.7552 -0.6944 -0.6931 -0.6623 -0.6288 -0.4641 -0.3929 -0.3600 -0.3213 0.0637 0.0643 4.3126 4.4134 4.5138 4.5163 4.5747 4.6454 4.7350 4.7877 4.8530 4.9261 5.3927 5.4144 5.5089 5.5243 5.9196 5.9267 5.9782 5.9792 6.2041 6.2140 6.2341 6.2661 6.3602 6.4196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5967 ( 13724 PWs) bands (ev): -14.9997 -14.9997 -14.9997 -14.9997 -14.9410 -14.9410 -14.9410 -14.9410 -14.9221 -14.9221 -14.9221 -14.9221 -14.9122 -14.9122 -14.9094 -14.9094 -8.5472 -8.5472 -8.5447 -8.5447 -8.5226 -8.5226 -8.5203 -8.5203 -5.8667 -5.8667 -5.8279 -5.8279 -5.8192 -5.8192 -5.7551 -5.7551 -5.6979 -5.6979 -5.6506 -5.6506 -5.6297 -5.6297 -5.5694 -5.5694 -5.1355 -5.1355 -5.1096 -5.1096 -4.9326 -4.9326 -4.7428 -4.7428 -4.4086 -4.4086 -4.3535 -4.3535 -4.2829 -4.2829 -4.1198 -4.1198 -3.9778 -3.9778 -3.8854 -3.8854 -3.6818 -3.6818 -3.6719 -3.6719 -3.6446 -3.6446 -3.4916 -3.4916 -3.1401 -3.1401 -3.0882 -3.0882 -2.3762 -2.3762 -2.3565 -2.3565 -2.2433 -2.2433 -2.1853 -2.1853 -1.7421 -1.7421 -1.7164 -1.7164 -1.6401 -1.6401 -1.6089 -1.6089 -1.2544 -1.2544 -1.2488 -1.2488 -1.1634 -1.1634 -1.1595 -1.1595 -1.1036 -1.1036 -1.0947 -1.0947 -0.8864 -0.8864 -0.8842 -0.8842 -0.8441 -0.8441 -0.8345 -0.8345 -0.7675 -0.7675 -0.7628 -0.7628 -0.3697 -0.3697 -0.2781 -0.2781 -0.1820 -0.1820 -0.1510 -0.1510 4.4784 4.4784 4.5203 4.5203 4.6772 4.6772 4.7775 4.7775 5.1557 5.1557 5.1828 5.1828 5.4889 5.4889 5.5523 5.5523 6.0158 6.0158 6.0355 6.0355 6.2340 6.2340 6.2355 6.2355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734 0.1492 ( 13736 PWs) bands (ev): -15.0476 -15.0476 -14.9582 -14.9578 -14.9499 -14.9492 -14.9333 -14.9331 -14.9218 -14.9208 -14.9198 -14.9192 -14.9163 -14.9151 -14.9008 -14.9002 -8.5859 -8.5843 -8.5410 -8.5379 -8.5348 -8.5317 -8.5086 -8.5072 -5.8857 -5.8547 -5.8449 -5.8193 -5.8101 -5.7949 -5.7624 -5.7466 -5.6984 -5.6802 -5.6524 -5.6290 -5.6104 -5.6007 -5.5961 -5.5808 -5.1198 -5.0914 -4.9615 -4.9182 -4.8534 -4.7725 -4.7324 -4.6794 -4.4072 -4.3846 -4.3644 -4.3439 -4.3066 -4.2948 -4.1858 -4.1612 -4.1182 -4.0729 -3.9437 -3.9093 -3.8726 -3.8487 -3.7811 -3.7421 -3.5842 -3.5419 -3.5148 -3.4450 -3.3872 -3.3532 -3.3011 -3.2720 -2.5683 -2.5313 -2.1947 -2.1641 -2.0572 -2.0357 -1.8955 -1.8832 -1.7678 -1.7372 -1.7111 -1.6645 -1.5615 -1.5232 -1.4770 -1.4390 -1.3623 -1.3228 -1.2382 -1.2084 -1.1680 -1.1548 -1.1260 -1.1111 -1.1038 -1.0817 -1.0152 -0.9992 -0.9661 -0.9468 -0.9045 -0.8713 -0.8613 -0.8226 -0.8143 -0.7812 -0.7508 -0.7457 -0.7302 -0.6977 -0.6476 -0.6313 -0.4745 -0.4343 -0.3886 -0.3582 0.0861 0.0871 4.2251 4.2872 4.5035 4.5098 4.5533 4.6104 4.6725 4.7713 5.0364 5.1316 5.3757 5.3947 5.4799 5.5120 5.9833 5.9927 6.0945 6.0968 6.1459 6.1576 6.3373 6.3671 6.3889 6.4412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734 0.4475 ( 13723 PWs) bands (ev): -15.0150 -15.0150 -14.9722 -14.9719 -14.9637 -14.9632 -14.9414 -14.9413 -14.9231 -14.9225 -14.9213 -14.9212 -14.9100 -14.9084 -14.9023 -14.9011 -8.5625 -8.5599 -8.5390 -8.5374 -8.5285 -8.5263 -8.5180 -8.5176 -5.8791 -5.8510 -5.8504 -5.8298 -5.8034 -5.7879 -5.7652 -5.7532 -5.7027 -5.6880 -5.6713 -5.6366 -5.6201 -5.6065 -5.5814 -5.5740 -5.1435 -5.1109 -5.0226 -4.9962 -4.9602 -4.8803 -4.7879 -4.7477 -4.3904 -4.3774 -4.3696 -4.3246 -4.2948 -4.2613 -4.2091 -4.1345 -3.9966 -3.9847 -3.9175 -3.8658 -3.8547 -3.8163 -3.7528 -3.7327 -3.5595 -3.5449 -3.4591 -3.3780 -3.2884 -3.2064 -3.1338 -3.1107 -2.6163 -2.5942 -2.2837 -2.2727 -2.1654 -2.1354 -2.0188 -1.9932 -1.7910 -1.7709 -1.6321 -1.6231 -1.5923 -1.5675 -1.4530 -1.4298 -1.3871 -1.3628 -1.2721 -1.2629 -1.2124 -1.2061 -1.1565 -1.1397 -1.0851 -1.0671 -1.0475 -1.0283 -0.9791 -0.9643 -0.9352 -0.9135 -0.8621 -0.8514 -0.8340 -0.8170 -0.7950 -0.7797 -0.7573 -0.7112 -0.4530 -0.4446 -0.3570 -0.2952 -0.2243 -0.1848 -0.0614 -0.0466 4.3384 4.3854 4.4912 4.5209 4.6178 4.7391 4.8154 4.8351 5.0957 5.1656 5.2761 5.3185 5.3959 5.4349 5.6464 5.6736 5.9726 5.9802 6.1042 6.1132 6.2726 6.2920 6.3266 6.3519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5467-0.2983 ( 13734 PWs) bands (ev): -15.0042 -15.0042 -14.9980 -14.9980 -14.9558 -14.9558 -14.9378 -14.9378 -14.9219 -14.9219 -14.9190 -14.9190 -14.9117 -14.9117 -14.8979 -14.8979 -8.5652 -8.5652 -8.5470 -8.5470 -8.5270 -8.5270 -8.5151 -8.5151 -5.8684 -5.8684 -5.8426 -5.8426 -5.7847 -5.7847 -5.7582 -5.7582 -5.6941 -5.6941 -5.6469 -5.6469 -5.6044 -5.6044 -5.5874 -5.5874 -5.0947 -5.0947 -5.0009 -5.0009 -4.8364 -4.8364 -4.7503 -4.7503 -4.3859 -4.3859 -4.3362 -4.3362 -4.2853 -4.2853 -4.1962 -4.1962 -4.0262 -4.0262 -3.9815 -3.9815 -3.8489 -3.8489 -3.7868 -3.7868 -3.5227 -3.5227 -3.4857 -3.4857 -3.2865 -3.2865 -3.1459 -3.1459 -2.6272 -2.6272 -2.3064 -2.3064 -1.9755 -1.9755 -1.8177 -1.8177 -1.7708 -1.7708 -1.6412 -1.6412 -1.5871 -1.5871 -1.5070 -1.5070 -1.3302 -1.3302 -1.3125 -1.3125 -1.2319 -1.2319 -1.1528 -1.1528 -1.0903 -1.0903 -1.0108 -1.0108 -0.9852 -0.9852 -0.9224 -0.9224 -0.8981 -0.8981 -0.8189 -0.8189 -0.7661 -0.7661 -0.7271 -0.7271 -0.4664 -0.4664 -0.3843 -0.3843 -0.1738 -0.1738 -0.0472 -0.0472 4.2578 4.2578 4.5204 4.5204 4.6296 4.6296 4.8655 4.8655 5.1854 5.1854 5.2276 5.2276 5.4768 5.4768 5.8309 5.8309 5.9563 5.9563 6.1135 6.1135 6.3661 6.3661 6.3938 6.3938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5467 0.0000 ( 13738 PWs) bands (ev): -15.0137 -15.0137 -14.9737 -14.9735 -14.9715 -14.9712 -14.9413 -14.9411 -14.9221 -14.9211 -14.9197 -14.9186 -14.9051 -14.9049 -14.9009 -14.9007 -8.5644 -8.5638 -8.5420 -8.5411 -8.5367 -8.5362 -8.5129 -8.5116 -5.8713 -5.8566 -5.8553 -5.8255 -5.8132 -5.7795 -5.7591 -5.7463 -5.6954 -5.6859 -5.6626 -5.6373 -5.6165 -5.5936 -5.5889 -5.5846 -5.0940 -5.0635 -5.0025 -4.9439 -4.9293 -4.8345 -4.7787 -4.7747 -4.3778 -4.3727 -4.3529 -4.3267 -4.3107 -4.2567 -4.2083 -4.1795 -4.0098 -3.9799 -3.9365 -3.9019 -3.8938 -3.8746 -3.8032 -3.7852 -3.5236 -3.5099 -3.4576 -3.4164 -3.4020 -3.3685 -3.2216 -3.2144 -2.5034 -2.4833 -2.1651 -2.1604 -2.0740 -2.0391 -1.9696 -1.9347 -1.8756 -1.8668 -1.7344 -1.7129 -1.5165 -1.4705 -1.4346 -1.4178 -1.3419 -1.3407 -1.2910 -1.2698 -1.1874 -1.1781 -1.1758 -1.1552 -1.0801 -1.0732 -1.0488 -1.0148 -0.9764 -0.9696 -0.9544 -0.9513 -0.8938 -0.8753 -0.8391 -0.7923 -0.7731 -0.7624 -0.7289 -0.7241 -0.4629 -0.4626 -0.3786 -0.3302 -0.2824 -0.2545 -0.0079 -0.0037 4.2525 4.2574 4.4990 4.4998 4.7008 4.7283 4.7347 4.8319 5.1821 5.2440 5.2957 5.3431 5.3573 5.4095 5.7301 5.7504 6.0235 6.0283 6.1878 6.2018 6.3185 6.3258 6.3705 6.3721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1106 0.1492 ( 13736 PWs) bands (ev): -15.0476 -15.0476 -14.9582 -14.9578 -14.9499 -14.9492 -14.9333 -14.9331 -14.9218 -14.9208 -14.9198 -14.9192 -14.9163 -14.9151 -14.9008 -14.9002 -8.5859 -8.5843 -8.5410 -8.5379 -8.5348 -8.5317 -8.5086 -8.5072 -5.8857 -5.8548 -5.8448 -5.8193 -5.8101 -5.7949 -5.7624 -5.7466 -5.6984 -5.6802 -5.6524 -5.6290 -5.6104 -5.6008 -5.5961 -5.5808 -5.1198 -5.0914 -4.9615 -4.9182 -4.8534 -4.7725 -4.7324 -4.6794 -4.4072 -4.3846 -4.3644 -4.3439 -4.3066 -4.2947 -4.1858 -4.1612 -4.1182 -4.0729 -3.9437 -3.9094 -3.8726 -3.8487 -3.7811 -3.7421 -3.5842 -3.5419 -3.5148 -3.4450 -3.3872 -3.3532 -3.3011 -3.2720 -2.5683 -2.5313 -2.1947 -2.1641 -2.0572 -2.0357 -1.8955 -1.8832 -1.7678 -1.7372 -1.7111 -1.6645 -1.5615 -1.5232 -1.4770 -1.4390 -1.3623 -1.3228 -1.2382 -1.2084 -1.1680 -1.1548 -1.1260 -1.1111 -1.1038 -1.0817 -1.0152 -0.9992 -0.9661 -0.9468 -0.9045 -0.8713 -0.8613 -0.8226 -0.8143 -0.7812 -0.7508 -0.7457 -0.7302 -0.6977 -0.6476 -0.6313 -0.4745 -0.4343 -0.3886 -0.3582 0.0861 0.0871 4.2251 4.2872 4.5035 4.5098 4.5533 4.6104 4.6725 4.7713 5.0364 5.1316 5.3757 5.3947 5.4799 5.5120 5.9833 5.9927 6.0945 6.0968 6.1459 6.1576 6.3373 6.3671 6.3889 6.4413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1106 0.4475 ( 13723 PWs) bands (ev): -15.0150 -15.0150 -14.9722 -14.9719 -14.9637 -14.9632 -14.9414 -14.9413 -14.9231 -14.9225 -14.9213 -14.9212 -14.9100 -14.9084 -14.9023 -14.9011 -8.5625 -8.5599 -8.5390 -8.5374 -8.5285 -8.5262 -8.5180 -8.5176 -5.8791 -5.8510 -5.8503 -5.8298 -5.8034 -5.7879 -5.7652 -5.7532 -5.7027 -5.6880 -5.6713 -5.6366 -5.6201 -5.6065 -5.5814 -5.5740 -5.1435 -5.1109 -5.0226 -4.9962 -4.9602 -4.8803 -4.7879 -4.7477 -4.3904 -4.3774 -4.3696 -4.3246 -4.2948 -4.2613 -4.2091 -4.1345 -3.9966 -3.9847 -3.9176 -3.8658 -3.8547 -3.8162 -3.7528 -3.7327 -3.5595 -3.5449 -3.4591 -3.3780 -3.2884 -3.2064 -3.1338 -3.1107 -2.6163 -2.5942 -2.2837 -2.2727 -2.1654 -2.1354 -2.0188 -1.9932 -1.7910 -1.7709 -1.6321 -1.6231 -1.5922 -1.5675 -1.4530 -1.4298 -1.3871 -1.3628 -1.2721 -1.2629 -1.2124 -1.2061 -1.1565 -1.1397 -1.0851 -1.0671 -1.0475 -1.0283 -0.9791 -0.9643 -0.9352 -0.9135 -0.8621 -0.8514 -0.8340 -0.8170 -0.7950 -0.7797 -0.7573 -0.7112 -0.4530 -0.4446 -0.3570 -0.2952 -0.2243 -0.1848 -0.0614 -0.0466 4.3384 4.3854 4.4912 4.5209 4.6178 4.7391 4.8154 4.8351 5.0957 5.1656 5.2761 5.3185 5.3959 5.4349 5.6464 5.6736 5.9726 5.9802 6.1042 6.1132 6.2726 6.2920 6.3266 6.3519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3839 0.2983 ( 13738 PWs) bands (ev): -15.0137 -15.0137 -14.9737 -14.9735 -14.9715 -14.9712 -14.9413 -14.9411 -14.9221 -14.9211 -14.9197 -14.9186 -14.9051 -14.9049 -14.9009 -14.9007 -8.5644 -8.5638 -8.5420 -8.5411 -8.5367 -8.5362 -8.5129 -8.5116 -5.8713 -5.8566 -5.8553 -5.8255 -5.8132 -5.7795 -5.7591 -5.7463 -5.6954 -5.6859 -5.6626 -5.6373 -5.6165 -5.5936 -5.5890 -5.5846 -5.0940 -5.0635 -5.0025 -4.9439 -4.9293 -4.8345 -4.7787 -4.7747 -4.3778 -4.3727 -4.3529 -4.3267 -4.3107 -4.2567 -4.2083 -4.1795 -4.0098 -3.9799 -3.9365 -3.9020 -3.8938 -3.8746 -3.8032 -3.7852 -3.5236 -3.5099 -3.4576 -3.4164 -3.4020 -3.3685 -3.2216 -3.2144 -2.5034 -2.4833 -2.1651 -2.1604 -2.0740 -2.0391 -1.9696 -1.9347 -1.8756 -1.8668 -1.7344 -1.7129 -1.5165 -1.4705 -1.4346 -1.4178 -1.3419 -1.3407 -1.2910 -1.2698 -1.1874 -1.1780 -1.1758 -1.1552 -1.0801 -1.0732 -1.0488 -1.0148 -0.9764 -0.9696 -0.9544 -0.9513 -0.8938 -0.8753 -0.8391 -0.7923 -0.7731 -0.7624 -0.7289 -0.7241 -0.4629 -0.4626 -0.3787 -0.3302 -0.2824 -0.2545 -0.0079 -0.0037 4.2525 4.2574 4.4990 4.4998 4.7008 4.7283 4.7347 4.8319 5.1821 5.2440 5.2957 5.3431 5.3573 5.4095 5.7301 5.7504 6.0235 6.0283 6.1878 6.2018 6.3185 6.3258 6.3705 6.3721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3839 0.5967 ( 13752 PWs) bands (ev): -14.9846 -14.9842 -14.9835 -14.9835 -14.9683 -14.9683 -14.9675 -14.9670 -14.9197 -14.9186 -14.9186 -14.9182 -14.9039 -14.9032 -14.9032 -14.9023 -8.5448 -8.5448 -8.5434 -8.5431 -8.5243 -8.5239 -8.5225 -8.5225 -5.8657 -5.8568 -5.8490 -5.8490 -5.7975 -5.7769 -5.7769 -5.7545 -5.6971 -5.6971 -5.6855 -5.6409 -5.5947 -5.5947 -5.5850 -5.5829 -5.1310 -5.0931 -5.0931 -5.0310 -4.9940 -4.8698 -4.8698 -4.8410 -4.3615 -4.3547 -4.3547 -4.3476 -4.3445 -4.2409 -4.1984 -4.1984 -3.9269 -3.9269 -3.8696 -3.8651 -3.8230 -3.8154 -3.8154 -3.7850 -3.4236 -3.4236 -3.3554 -3.2941 -3.2815 -3.1933 -3.1544 -3.1544 -2.4167 -2.4167 -2.3812 -2.3587 -2.2212 -2.1957 -2.1957 -2.1872 -1.5636 -1.5587 -1.5587 -1.5145 -1.5045 -1.4538 -1.4538 -1.4349 -1.4175 -1.4141 -1.4141 -1.4050 -1.2982 -1.2490 -1.2437 -1.2437 -1.0702 -1.0640 -1.0640 -1.0602 -1.0299 -1.0299 -1.0156 -1.0064 -0.8520 -0.8514 -0.8427 -0.8401 -0.8401 -0.8296 -0.8080 -0.8080 -0.3047 -0.3030 -0.3030 -0.2041 -0.1791 -0.0877 -0.0877 -0.0544 4.4892 4.5214 4.5214 4.5643 4.5719 4.6792 4.7003 4.7003 5.2282 5.2282 5.3042 5.3653 5.3745 5.4117 5.4376 5.4376 5.9753 5.9961 6.0161 6.0161 6.3018 6.3048 6.3048 6.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3839-0.0000 ( 13710 PWs) bands (ev): -15.0288 -15.0288 -14.9666 -14.9666 -14.9659 -14.9659 -14.9421 -14.9421 -14.9275 -14.9275 -14.9063 -14.9063 -14.9051 -14.9051 -14.9034 -14.9034 -8.5744 -8.5744 -8.5477 -8.5477 -8.5441 -8.5441 -8.5077 -8.5077 -5.8681 -5.8681 -5.8395 -5.8395 -5.7968 -5.7968 -5.7415 -5.7415 -5.6720 -5.6720 -5.6522 -5.6521 -5.6134 -5.6133 -5.5874 -5.5874 -5.0182 -5.0182 -4.8980 -4.8980 -4.8055 -4.8055 -4.7032 -4.7032 -4.3665 -4.3665 -4.3139 -4.3139 -4.2935 -4.2935 -4.1620 -4.1620 -4.1087 -4.1087 -4.0028 -4.0028 -3.9621 -3.9621 -3.8272 -3.8272 -3.5661 -3.5661 -3.5353 -3.5353 -3.4419 -3.4419 -3.3502 -3.3502 -2.3468 -2.3468 -2.1417 -2.1417 -1.9793 -1.9793 -1.9387 -1.9387 -1.8874 -1.8874 -1.8447 -1.8447 -1.4646 -1.4646 -1.3668 -1.3668 -1.2508 -1.2508 -1.2055 -1.2055 -1.1648 -1.1648 -1.1255 -1.1255 -1.0126 -1.0126 -0.9953 -0.9953 -0.9633 -0.9633 -0.9140 -0.9140 -0.8519 -0.8519 -0.8339 -0.8339 -0.7540 -0.7540 -0.6988 -0.6988 -0.5410 -0.5410 -0.4776 -0.4776 -0.4163 -0.4163 0.0231 0.0231 4.1209 4.1209 4.5531 4.5531 4.6485 4.6485 4.7185 4.7185 5.2813 5.2813 5.3773 5.3773 5.4438 5.4438 5.9430 5.9430 6.2401 6.2401 6.2667 6.2667 6.3154 6.3154 6.3707 6.3707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4361-0.1492 ( 13723 PWs) bands (ev): -15.0150 -15.0150 -14.9722 -14.9719 -14.9637 -14.9632 -14.9414 -14.9413 -14.9231 -14.9225 -14.9213 -14.9212 -14.9100 -14.9084 -14.9023 -14.9011 -8.5625 -8.5599 -8.5390 -8.5374 -8.5285 -8.5263 -8.5180 -8.5176 -5.8791 -5.8510 -5.8504 -5.8298 -5.8034 -5.7879 -5.7652 -5.7532 -5.7027 -5.6880 -5.6713 -5.6366 -5.6201 -5.6065 -5.5814 -5.5740 -5.1435 -5.1109 -5.0226 -4.9962 -4.9602 -4.8803 -4.7879 -4.7477 -4.3904 -4.3774 -4.3696 -4.3246 -4.2948 -4.2613 -4.2091 -4.1345 -3.9966 -3.9847 -3.9175 -3.8658 -3.8547 -3.8163 -3.7528 -3.7327 -3.5595 -3.5449 -3.4591 -3.3780 -3.2884 -3.2064 -3.1338 -3.1107 -2.6163 -2.5942 -2.2837 -2.2727 -2.1654 -2.1354 -2.0188 -1.9932 -1.7910 -1.7709 -1.6321 -1.6231 -1.5923 -1.5675 -1.4530 -1.4298 -1.3871 -1.3628 -1.2721 -1.2629 -1.2124 -1.2061 -1.1566 -1.1397 -1.0851 -1.0671 -1.0475 -1.0283 -0.9791 -0.9643 -0.9352 -0.9135 -0.8621 -0.8514 -0.8339 -0.8170 -0.7950 -0.7797 -0.7573 -0.7112 -0.4530 -0.4446 -0.3570 -0.2952 -0.2243 -0.1848 -0.0614 -0.0466 4.3384 4.3854 4.4912 4.5209 4.6178 4.7391 4.8154 4.8351 5.0957 5.1656 5.2761 5.3185 5.3959 5.4349 5.6464 5.6736 5.9726 5.9802 6.1042 6.1132 6.2726 6.2920 6.3265 6.3519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4361-0.7458 ( 13732 PWs) bands (ev): -14.9946 -14.9945 -14.9852 -14.9850 -14.9710 -14.9710 -14.9430 -14.9427 -14.9321 -14.9317 -14.9230 -14.9223 -14.9019 -14.9012 -14.8975 -14.8967 -8.5608 -8.5575 -8.5470 -8.5455 -8.5418 -8.5405 -8.5166 -8.5158 -5.8703 -5.8656 -5.8575 -5.8326 -5.7935 -5.7614 -5.7498 -5.7436 -5.6982 -5.6709 -5.6568 -5.6462 -5.6350 -5.6110 -5.5895 -5.5794 -5.0404 -5.0007 -4.9714 -4.9284 -4.8511 -4.8260 -4.7913 -4.7237 -4.3758 -4.3514 -4.3314 -4.3233 -4.2561 -4.2423 -4.2022 -4.1836 -4.1122 -4.0362 -3.9990 -3.9330 -3.9131 -3.8837 -3.8227 -3.7885 -3.5745 -3.5646 -3.5152 -3.4911 -3.3988 -3.3847 -3.1249 -3.1224 -2.6932 -2.6895 -2.3957 -2.3843 -2.1126 -2.1078 -1.9293 -1.9140 -1.7330 -1.7064 -1.5934 -1.5865 -1.4979 -1.4521 -1.4341 -1.4097 -1.2484 -1.2454 -1.2260 -1.2202 -1.1877 -1.1712 -1.1215 -1.0968 -1.0845 -1.0481 -1.0291 -1.0131 -0.9954 -0.9751 -0.9142 -0.8935 -0.8559 -0.8477 -0.8136 -0.7829 -0.7639 -0.7014 -0.6880 -0.6869 -0.5129 -0.5002 -0.4268 -0.3926 -0.3333 -0.3031 -0.1328 -0.1218 4.1970 4.2067 4.4144 4.4337 4.8044 4.8705 4.9191 4.9747 5.1810 5.2323 5.2704 5.3411 5.3860 5.4335 5.7317 5.7743 6.0029 6.0261 6.1741 6.2058 6.2807 6.3121 6.3553 6.3756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1628-0.0000 ( 13717 PWs) bands (ev): -15.0477 -15.0477 -14.9525 -14.9523 -14.9408 -14.9406 -14.9372 -14.9372 -14.9251 -14.9248 -14.9236 -14.9235 -14.9155 -14.9136 -14.9055 -14.9038 -8.5830 -8.5806 -8.5351 -8.5337 -8.5304 -8.5280 -8.5114 -8.5097 -5.8946 -5.8370 -5.8308 -5.8271 -5.8242 -5.7838 -5.7781 -5.7555 -5.6954 -5.6876 -5.6744 -5.6223 -5.6184 -5.6039 -5.5842 -5.5762 -5.1593 -5.1291 -4.9828 -4.9561 -4.9174 -4.8196 -4.7635 -4.6849 -4.4018 -4.3965 -4.3702 -4.3239 -4.2910 -4.2652 -4.2365 -4.1238 -4.1174 -3.9881 -3.9048 -3.8564 -3.8420 -3.8084 -3.7209 -3.7089 -3.6210 -3.5875 -3.5025 -3.4375 -3.3231 -3.2121 -3.1947 -3.1349 -2.6480 -2.5892 -2.4314 -2.4163 -2.0032 -1.9487 -1.8698 -1.8401 -1.8138 -1.7408 -1.6974 -1.6580 -1.5483 -1.5254 -1.5197 -1.4930 -1.4630 -1.4328 -1.2105 -1.2102 -1.1775 -1.1717 -1.0824 -1.0813 -1.0649 -1.0565 -1.0516 -1.0270 -0.9699 -0.9379 -0.8896 -0.8860 -0.8187 -0.8058 -0.7839 -0.7712 -0.7644 -0.7552 -0.6944 -0.6931 -0.6623 -0.6288 -0.4641 -0.3929 -0.3600 -0.3213 0.0637 0.0643 4.3126 4.4134 4.5138 4.5163 4.5747 4.6454 4.7350 4.7877 4.8530 4.9261 5.3927 5.4144 5.5089 5.5243 5.9196 5.9267 5.9782 5.9792 6.2041 6.2140 6.2341 6.2661 6.3602 6.4196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1628 0.2983 ( 13715 PWs) bands (ev): -15.0315 -15.0315 -14.9588 -14.9587 -14.9438 -14.9438 -14.9412 -14.9409 -14.9348 -14.9343 -14.9279 -14.9278 -14.9106 -14.9095 -14.8993 -14.8983 -8.5755 -8.5723 -8.5353 -8.5345 -8.5270 -8.5267 -8.5198 -8.5178 -5.8857 -5.8639 -5.8376 -5.8282 -5.7941 -5.7821 -5.7629 -5.7562 -5.7195 -5.6784 -5.6470 -5.6306 -5.6278 -5.6213 -5.5816 -5.5749 -5.1572 -5.1253 -4.9498 -4.9114 -4.8970 -4.8654 -4.7449 -4.7210 -4.3927 -4.3750 -4.3517 -4.3326 -4.2615 -4.2607 -4.2152 -4.1716 -4.1083 -4.0714 -3.9440 -3.8970 -3.8584 -3.8315 -3.6678 -3.6674 -3.5704 -3.5565 -3.5179 -3.5159 -3.2171 -3.1654 -3.1422 -3.1278 -2.8702 -2.8648 -2.1798 -2.1732 -2.1050 -2.0856 -2.0188 -1.9764 -1.8070 -1.8045 -1.7009 -1.6664 -1.6123 -1.5825 -1.4102 -1.3972 -1.2977 -1.2906 -1.2602 -1.2573 -1.1250 -1.1208 -1.1074 -1.0936 -1.0440 -1.0220 -1.0113 -1.0109 -0.9666 -0.9545 -0.8789 -0.8690 -0.8497 -0.8440 -0.7850 -0.7849 -0.7600 -0.7347 -0.6846 -0.6840 -0.6391 -0.6316 -0.4274 -0.3970 -0.3029 -0.2879 -0.0411 -0.0234 4.3133 4.3389 4.4096 4.4604 4.6934 4.7172 4.8585 4.8911 5.0709 5.0799 5.3081 5.3371 5.4656 5.5099 5.8252 5.8713 5.9234 5.9312 6.0231 6.0256 6.3639 6.3719 6.4174 6.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1628-0.5967 ( 13728 PWs) bands (ev): -14.9924 -14.9924 -14.9924 -14.9924 -14.9478 -14.9478 -14.9474 -14.9474 -14.9335 -14.9335 -14.9332 -14.9332 -14.9010 -14.9010 -14.8995 -14.8995 -8.5521 -8.5521 -8.5487 -8.5487 -8.5275 -8.5275 -8.5247 -8.5247 -5.8710 -5.8709 -5.8395 -5.8395 -5.7809 -5.7809 -5.7508 -5.7508 -5.6901 -5.6900 -5.6588 -5.6588 -5.6304 -5.6304 -5.5747 -5.5747 -5.0411 -5.0411 -5.0042 -5.0042 -4.9124 -4.9124 -4.7464 -4.7464 -4.3790 -4.3790 -4.3362 -4.3362 -4.2579 -4.2579 -4.1414 -4.1414 -4.0084 -4.0084 -3.9160 -3.9160 -3.8479 -3.8479 -3.7852 -3.7852 -3.5949 -3.5949 -3.5577 -3.5577 -3.2140 -3.2140 -3.0798 -3.0798 -2.6285 -2.6285 -2.5581 -2.5581 -2.1324 -2.1324 -2.1207 -2.1207 -1.6176 -1.6176 -1.5964 -1.5964 -1.4665 -1.4665 -1.4599 -1.4599 -1.2259 -1.2259 -1.2028 -1.2028 -1.1753 -1.1753 -1.1533 -1.1533 -1.0965 -1.0965 -1.0594 -1.0594 -0.9575 -0.9575 -0.9227 -0.9227 -0.8165 -0.8165 -0.7702 -0.7702 -0.7361 -0.7361 -0.6724 -0.6724 -0.4655 -0.4655 -0.4226 -0.4226 -0.2480 -0.2480 -0.1920 -0.1920 4.3050 4.3050 4.3575 4.3575 4.9387 4.9387 5.0581 5.0581 5.1435 5.1435 5.2231 5.2231 5.4216 5.4216 5.5118 5.5118 6.0959 6.0959 6.1445 6.1445 6.2270 6.2270 6.2589 6.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2211-0.2983 ( 13734 PWs) bands (ev): -15.0042 -15.0042 -14.9980 -14.9980 -14.9558 -14.9558 -14.9378 -14.9378 -14.9220 -14.9220 -14.9190 -14.9190 -14.9117 -14.9117 -14.8979 -14.8979 -8.5652 -8.5652 -8.5470 -8.5470 -8.5270 -8.5270 -8.5151 -8.5151 -5.8684 -5.8684 -5.8426 -5.8426 -5.7847 -5.7847 -5.7582 -5.7582 -5.6941 -5.6941 -5.6469 -5.6469 -5.6044 -5.6044 -5.5874 -5.5874 -5.0947 -5.0947 -5.0009 -5.0009 -4.8364 -4.8364 -4.7503 -4.7503 -4.3859 -4.3859 -4.3362 -4.3362 -4.2853 -4.2853 -4.1962 -4.1962 -4.0262 -4.0262 -3.9815 -3.9815 -3.8489 -3.8489 -3.7868 -3.7868 -3.5227 -3.5227 -3.4857 -3.4857 -3.2865 -3.2865 -3.1459 -3.1459 -2.6272 -2.6272 -2.3064 -2.3064 -1.9755 -1.9755 -1.8177 -1.8177 -1.7708 -1.7708 -1.6412 -1.6412 -1.5871 -1.5871 -1.5070 -1.5070 -1.3302 -1.3302 -1.3125 -1.3125 -1.2319 -1.2319 -1.1528 -1.1528 -1.0903 -1.0903 -1.0108 -1.0108 -0.9852 -0.9852 -0.9224 -0.9224 -0.8981 -0.8981 -0.8189 -0.8189 -0.7661 -0.7661 -0.7271 -0.7271 -0.4664 -0.4664 -0.3843 -0.3843 -0.1738 -0.1738 -0.0472 -0.0472 4.2578 4.2578 4.5204 4.5204 4.6296 4.6296 4.8655 4.8655 5.1854 5.1854 5.2276 5.2276 5.4768 5.4768 5.8309 5.8309 5.9563 5.9563 6.1135 6.1135 6.3661 6.3661 6.3937 6.3938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2211 0.0000 ( 13738 PWs) bands (ev): -15.0137 -15.0137 -14.9737 -14.9735 -14.9715 -14.9712 -14.9413 -14.9411 -14.9221 -14.9211 -14.9197 -14.9186 -14.9051 -14.9049 -14.9009 -14.9007 -8.5644 -8.5638 -8.5420 -8.5411 -8.5367 -8.5362 -8.5129 -8.5116 -5.8712 -5.8566 -5.8553 -5.8256 -5.8132 -5.7795 -5.7591 -5.7463 -5.6953 -5.6859 -5.6626 -5.6373 -5.6166 -5.5936 -5.5890 -5.5846 -5.0940 -5.0635 -5.0025 -4.9439 -4.9293 -4.8345 -4.7787 -4.7747 -4.3778 -4.3727 -4.3529 -4.3267 -4.3107 -4.2567 -4.2083 -4.1795 -4.0098 -3.9799 -3.9365 -3.9020 -3.8938 -3.8746 -3.8032 -3.7852 -3.5236 -3.5099 -3.4576 -3.4165 -3.4020 -3.3685 -3.2216 -3.2144 -2.5034 -2.4833 -2.1651 -2.1604 -2.0740 -2.0391 -1.9696 -1.9347 -1.8756 -1.8668 -1.7344 -1.7129 -1.5165 -1.4705 -1.4346 -1.4178 -1.3419 -1.3407 -1.2910 -1.2698 -1.1874 -1.1781 -1.1758 -1.1552 -1.0801 -1.0732 -1.0488 -1.0148 -0.9764 -0.9696 -0.9544 -0.9513 -0.8938 -0.8753 -0.8391 -0.7923 -0.7731 -0.7624 -0.7289 -0.7241 -0.4630 -0.4626 -0.3786 -0.3302 -0.2824 -0.2545 -0.0079 -0.0037 4.2525 4.2574 4.4990 4.4998 4.7008 4.7283 4.7347 4.8319 5.1821 5.2440 5.2957 5.3431 5.3573 5.4095 5.7301 5.7504 6.0235 6.0283 6.1878 6.2018 6.3185 6.3258 6.3706 6.3722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0522-0.1492 ( 13723 PWs) bands (ev): -15.0150 -15.0150 -14.9722 -14.9719 -14.9637 -14.9632 -14.9414 -14.9413 -14.9231 -14.9225 -14.9213 -14.9212 -14.9100 -14.9084 -14.9023 -14.9011 -8.5625 -8.5599 -8.5390 -8.5374 -8.5285 -8.5263 -8.5180 -8.5176 -5.8791 -5.8510 -5.8503 -5.8298 -5.8034 -5.7879 -5.7652 -5.7532 -5.7027 -5.6880 -5.6713 -5.6366 -5.6201 -5.6065 -5.5814 -5.5740 -5.1435 -5.1109 -5.0226 -4.9962 -4.9602 -4.8803 -4.7879 -4.7477 -4.3904 -4.3774 -4.3696 -4.3246 -4.2948 -4.2613 -4.2091 -4.1345 -3.9966 -3.9847 -3.9176 -3.8658 -3.8547 -3.8163 -3.7528 -3.7327 -3.5595 -3.5449 -3.4591 -3.3780 -3.2884 -3.2064 -3.1338 -3.1107 -2.6163 -2.5942 -2.2837 -2.2727 -2.1654 -2.1354 -2.0188 -1.9932 -1.7910 -1.7709 -1.6321 -1.6231 -1.5923 -1.5675 -1.4530 -1.4298 -1.3871 -1.3628 -1.2721 -1.2629 -1.2124 -1.2061 -1.1566 -1.1397 -1.0851 -1.0671 -1.0475 -1.0283 -0.9791 -0.9643 -0.9352 -0.9135 -0.8621 -0.8514 -0.8340 -0.8170 -0.7950 -0.7797 -0.7573 -0.7112 -0.4530 -0.4446 -0.3570 -0.2952 -0.2243 -0.1848 -0.0614 -0.0466 4.3384 4.3854 4.4912 4.5209 4.6178 4.7391 4.8154 4.8351 5.0957 5.1656 5.2761 5.3185 5.3959 5.4349 5.6464 5.6736 5.9726 5.9802 6.1042 6.1132 6.2726 6.2920 6.3266 6.3519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0522-0.7458 ( 13732 PWs) bands (ev): -14.9946 -14.9945 -14.9852 -14.9850 -14.9710 -14.9710 -14.9430 -14.9427 -14.9321 -14.9317 -14.9230 -14.9223 -14.9019 -14.9012 -14.8975 -14.8967 -8.5608 -8.5575 -8.5470 -8.5455 -8.5418 -8.5405 -8.5166 -8.5158 -5.8703 -5.8656 -5.8575 -5.8327 -5.7935 -5.7614 -5.7498 -5.7436 -5.6982 -5.6709 -5.6568 -5.6462 -5.6350 -5.6110 -5.5895 -5.5794 -5.0404 -5.0007 -4.9714 -4.9284 -4.8511 -4.8260 -4.7913 -4.7237 -4.3758 -4.3514 -4.3314 -4.3233 -4.2561 -4.2423 -4.2022 -4.1836 -4.1122 -4.0362 -3.9989 -3.9330 -3.9131 -3.8837 -3.8227 -3.7885 -3.5745 -3.5646 -3.5152 -3.4911 -3.3988 -3.3847 -3.1249 -3.1224 -2.6932 -2.6895 -2.3957 -2.3843 -2.1126 -2.1078 -1.9293 -1.9140 -1.7330 -1.7064 -1.5934 -1.5865 -1.4979 -1.4521 -1.4341 -1.4097 -1.2484 -1.2454 -1.2260 -1.2202 -1.1877 -1.1712 -1.1215 -1.0968 -1.0845 -1.0481 -1.0291 -1.0131 -0.9954 -0.9751 -0.9142 -0.8935 -0.8559 -0.8477 -0.8136 -0.7829 -0.7639 -0.7014 -0.6880 -0.6869 -0.5129 -0.5002 -0.4268 -0.3926 -0.3333 -0.3031 -0.1328 -0.1218 4.1970 4.2067 4.4144 4.4337 4.8044 4.8705 4.9191 4.9747 5.1810 5.2323 5.2704 5.3411 5.3860 5.4335 5.7317 5.7743 6.0029 6.0261 6.1741 6.2058 6.2807 6.3121 6.3553 6.3756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7679-0.5967 ( 13724 PWs) bands (ev): -14.9997 -14.9997 -14.9997 -14.9997 -14.9410 -14.9410 -14.9410 -14.9410 -14.9221 -14.9221 -14.9221 -14.9221 -14.9122 -14.9122 -14.9094 -14.9094 -8.5472 -8.5472 -8.5447 -8.5447 -8.5226 -8.5226 -8.5203 -8.5203 -5.8667 -5.8667 -5.8279 -5.8279 -5.8192 -5.8192 -5.7551 -5.7551 -5.6979 -5.6979 -5.6506 -5.6506 -5.6297 -5.6297 -5.5694 -5.5694 -5.1355 -5.1355 -5.1096 -5.1096 -4.9326 -4.9326 -4.7428 -4.7428 -4.4086 -4.4086 -4.3535 -4.3535 -4.2829 -4.2829 -4.1198 -4.1198 -3.9778 -3.9778 -3.8854 -3.8854 -3.6818 -3.6818 -3.6719 -3.6719 -3.6446 -3.6446 -3.4916 -3.4916 -3.1401 -3.1401 -3.0882 -3.0882 -2.3762 -2.3762 -2.3565 -2.3565 -2.2433 -2.2433 -2.1853 -2.1853 -1.7421 -1.7421 -1.7163 -1.7163 -1.6401 -1.6401 -1.6089 -1.6089 -1.2543 -1.2543 -1.2488 -1.2488 -1.1634 -1.1634 -1.1595 -1.1595 -1.1036 -1.1036 -1.0947 -1.0947 -0.8864 -0.8864 -0.8842 -0.8842 -0.8441 -0.8441 -0.8345 -0.8345 -0.7675 -0.7675 -0.7628 -0.7628 -0.3697 -0.3697 -0.2781 -0.2781 -0.1820 -0.1820 -0.1510 -0.1510 4.4784 4.4784 4.5203 4.5203 4.6772 4.6772 4.7775 4.7775 5.1557 5.1557 5.1828 5.1828 5.4889 5.4889 5.5523 5.5523 6.0158 6.0158 6.0355 6.0355 6.2340 6.2340 6.2355 6.2355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7679-0.2983 ( 13728 PWs) bands (ev): -14.9924 -14.9924 -14.9924 -14.9924 -14.9478 -14.9478 -14.9474 -14.9474 -14.9335 -14.9335 -14.9332 -14.9332 -14.9010 -14.9010 -14.8995 -14.8995 -8.5521 -8.5521 -8.5487 -8.5487 -8.5275 -8.5275 -8.5247 -8.5247 -5.8710 -5.8710 -5.8395 -5.8395 -5.7809 -5.7809 -5.7508 -5.7508 -5.6901 -5.6901 -5.6588 -5.6588 -5.6304 -5.6304 -5.5747 -5.5747 -5.0411 -5.0411 -5.0042 -5.0042 -4.9124 -4.9124 -4.7464 -4.7464 -4.3790 -4.3790 -4.3362 -4.3362 -4.2579 -4.2579 -4.1414 -4.1414 -4.0084 -4.0084 -3.9160 -3.9160 -3.8479 -3.8479 -3.7852 -3.7852 -3.5949 -3.5949 -3.5577 -3.5577 -3.2140 -3.2140 -3.0798 -3.0798 -2.6285 -2.6285 -2.5581 -2.5581 -2.1324 -2.1324 -2.1207 -2.1207 -1.6176 -1.6176 -1.5964 -1.5964 -1.4665 -1.4665 -1.4599 -1.4599 -1.2259 -1.2259 -1.2028 -1.2028 -1.1753 -1.1753 -1.1533 -1.1533 -1.0965 -1.0965 -1.0594 -1.0594 -0.9575 -0.9575 -0.9227 -0.9227 -0.8165 -0.8165 -0.7702 -0.7702 -0.7361 -0.7361 -0.6724 -0.6724 -0.4655 -0.4655 -0.4226 -0.4226 -0.2480 -0.2480 -0.1920 -0.1920 4.3050 4.3050 4.3575 4.3575 4.9387 4.9387 5.0581 5.0581 5.1435 5.1435 5.2231 5.2231 5.4216 5.4216 5.5118 5.5118 6.0959 6.0959 6.1445 6.1445 6.2270 6.2270 6.2589 6.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7679-1.1933 ( 13802 PWs) bands (ev): -14.9823 -14.9823 -14.9823 -14.9823 -14.9538 -14.9538 -14.9538 -14.9538 -14.9435 -14.9435 -14.9435 -14.9435 -14.8939 -14.8939 -14.8939 -14.8939 -8.5556 -8.5556 -8.5556 -8.5556 -8.5300 -8.5300 -8.5300 -8.5300 -5.8637 -5.8637 -5.8636 -5.8636 -5.7450 -5.7450 -5.7450 -5.7450 -5.6720 -5.6720 -5.6720 -5.6720 -5.6048 -5.6048 -5.6047 -5.6047 -4.9288 -4.9288 -4.9288 -4.9288 -4.7841 -4.7841 -4.7841 -4.7841 -4.3174 -4.3174 -4.3174 -4.3174 -4.2479 -4.2479 -4.2479 -4.2479 -4.0850 -4.0850 -4.0850 -4.0850 -3.8578 -3.8578 -3.8578 -3.8578 -3.5483 -3.5483 -3.5483 -3.5483 -3.1942 -3.1942 -3.1942 -3.1942 -2.8050 -2.8050 -2.8050 -2.8050 -1.9840 -1.9840 -1.9840 -1.9840 -1.5462 -1.5462 -1.5462 -1.5462 -1.3948 -1.3948 -1.3948 -1.3948 -1.1519 -1.1519 -1.1519 -1.1519 -1.1168 -1.1168 -1.1168 -1.1168 -1.0531 -1.0531 -1.0531 -1.0531 -0.9523 -0.9523 -0.9523 -0.9523 -0.7941 -0.7941 -0.7941 -0.7941 -0.6680 -0.6680 -0.6680 -0.6680 -0.5155 -0.5155 -0.5155 -0.5155 -0.3160 -0.3160 -0.3160 -0.3160 4.2774 4.2774 4.2774 4.2774 4.9915 4.9915 4.9915 4.9915 5.2291 5.2291 5.2291 5.2291 5.6323 5.6323 5.6323 5.6323 6.0486 6.0486 6.0486 6.0486 6.3446 6.3446 6.3446 6.3446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0904 ev ! total energy = -660.78511659 Ry Harris-Foulkes estimate = -660.78511659 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.62104347 Ry hartree contribution = 211.40028510 Ry xc contribution = -207.91927442 Ry ewald contribution = -359.64508381 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file HgxCNx2.save init_run : 18.68s CPU 11.72s WALL ( 1 calls) electrons : 652.88s CPU 483.45s WALL ( 1 calls) Called by init_run: wfcinit : 16.74s CPU 10.39s WALL ( 1 calls) potinit : 0.40s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 527.49s CPU 416.93s WALL ( 15 calls) sum_band : 116.80s CPU 61.46s WALL ( 15 calls) v_of_rho : 0.99s CPU 0.51s WALL ( 16 calls) v_h : 0.08s CPU 0.04s WALL ( 16 calls) v_xc : 0.90s CPU 0.47s WALL ( 16 calls) newd : 6.66s CPU 4.07s WALL ( 16 calls) mix_rho : 0.74s CPU 0.38s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.51s WALL ( 744 calls) cegterg : 517.03s CPU 411.44s WALL ( 360 calls) Called by sum_band: sum_band:bec : 8.29s CPU 4.21s WALL ( 360 calls) addusdens : 3.74s CPU 2.39s WALL ( 15 calls) Called by *egterg: h_psi : 352.86s CPU 253.29s WALL ( 1664 calls) s_psi : 18.44s CPU 15.07s WALL ( 1664 calls) g_psi : 0.30s CPU 0.25s WALL ( 1280 calls) cdiaghg : 114.27s CPU 111.24s WALL ( 1640 calls) cegterg:over : 15.97s CPU 15.94s WALL ( 1280 calls) cegterg:upda : 11.05s CPU 9.97s WALL ( 1280 calls) cegterg:last : 4.86s CPU 4.86s WALL ( 408 calls) cdiaghg:chol : 3.72s CPU 3.66s WALL ( 1640 calls) cdiaghg:inve : 3.12s CPU 2.97s WALL ( 1640 calls) cdiaghg:para : 7.08s CPU 6.95s WALL ( 3280 calls) Called by h_psi: h_psi:vloc : 313.22s CPU 222.34s WALL ( 1664 calls) h_psi:vnl : 39.10s CPU 30.56s WALL ( 1664 calls) add_vuspsi : 18.50s CPU 14.33s WALL ( 1664 calls) General routines calbec : 33.20s CPU 22.71s WALL ( 2024 calls) fft : 3.12s CPU 1.68s WALL ( 480 calls) ffts : 0.26s CPU 0.14s WALL ( 124 calls) fftw : 382.74s CPU 255.66s WALL ( 718840 calls) interpolate : 0.80s CPU 0.43s WALL ( 124 calls) Parallel routines fft_scatter : 287.39s CPU 200.84s WALL ( 719444 calls) PWSCF : 11m26.88s CPU 8m33.98s WALL This run was terminated on: 22:39: 3 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=