Program PWSCF v.5.4.0 starts on 22Mar2017 at 1:10:38 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 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 47 27 7 2063 885 133 Max 48 28 8 2067 914 139 Sum 3389 1945 557 148733 64741 9791 bravais-lattice index = 14 lattice parameter (alat) = 11.4507 a.u. unit-cell volume = 1489.4790 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.450712 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.074495 celldm(5)= 0.074495 celldm(6)= 0.074495 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.074495 0.997221 0.000000 ) a(3) = ( 0.074495 0.069138 0.994822 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.074703 -0.069691 ) b(2) = ( 0.000000 1.002786 -0.069691 ) b(3) = ( 0.000000 0.000000 1.005205 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 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 0.2513013), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5026026), wk = 0.0156250 k( 4) = ( 0.0000000 0.2506966 -0.0174228), wk = 0.0312500 k( 5) = ( 0.0000000 0.2506966 0.2338784), wk = 0.0312500 k( 6) = ( 0.0000000 0.2506966 -0.5200254), wk = 0.0312500 k( 7) = ( 0.0000000 0.2506966 -0.2687241), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5013932 0.0348457), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5013932 0.2861470), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5013932 -0.4677569), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0186757 -0.0174228), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0186757 0.2338784), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0186757 -0.5200254), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0186757 -0.2687241), wk = 0.0312500 k( 15) = ( 0.2500000 0.2320209 -0.0348457), wk = 0.0312500 k( 16) = ( 0.2500000 0.2320209 0.2164556), wk = 0.0312500 k( 17) = ( 0.2500000 0.2320209 -0.5374483), wk = 0.0312500 k( 18) = ( 0.2500000 0.2320209 -0.2861470), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5200689 0.0174228), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5200689 0.2687241), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5200689 -0.4851797), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5200689 -0.2338784), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2693723 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2693723 0.2513013), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2693723 -0.5026026), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2693723 -0.2513013), wk = 0.0312500 k( 27) = ( -0.5000000 0.0373514 0.0348457), wk = 0.0156250 k( 28) = ( -0.5000000 0.0373514 0.2861470), wk = 0.0312500 k( 29) = ( -0.5000000 0.0373514 -0.4677569), wk = 0.0156250 k( 30) = ( -0.5000000 0.2880480 0.0174228), wk = 0.0312500 k( 31) = ( -0.5000000 0.2880480 0.2687241), wk = 0.0312500 k( 32) = ( -0.5000000 0.2880480 -0.4851797), wk = 0.0312500 k( 33) = ( -0.5000000 0.2880480 -0.2338784), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4640418 0.0696914), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4640418 0.3209926), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4640418 -0.4329112), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 148733 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 64741 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 244, 96) NL pseudopotentials 0.42 Mb ( 122, 224) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2067) G-vector shells 0.01 Mb ( 1826) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 244, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.66 Mb ( 224, 2, 96) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 79.99966, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 23.7 secs total energy = -357.16841253 Ry Harris-Foulkes estimate = -358.15849189 Ry estimated scf accuracy < 1.57714030 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 47.7 secs total energy = -357.15723723 Ry Harris-Foulkes estimate = -358.21503968 Ry estimated scf accuracy < 2.34413038 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 1.1 total cpu time spent up to now is 59.4 secs total energy = -357.37253464 Ry Harris-Foulkes estimate = -357.44873136 Ry estimated scf accuracy < 0.14983367 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.1 total cpu time spent up to now is 83.6 secs total energy = -357.70908021 Ry Harris-Foulkes estimate = -357.88260785 Ry estimated scf accuracy < 0.73078396 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.6 total cpu time spent up to now is 95.8 secs total energy = -357.60900331 Ry Harris-Foulkes estimate = -357.72760085 Ry estimated scf accuracy < 0.31739515 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 118.8 secs total energy = -357.70214686 Ry Harris-Foulkes estimate = -357.71476260 Ry estimated scf accuracy < 0.02275527 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 4.7 total cpu time spent up to now is 139.2 secs total energy = -357.70830824 Ry Harris-Foulkes estimate = -357.71153002 Ry estimated scf accuracy < 0.00842034 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 1.4 total cpu time spent up to now is 151.1 secs total energy = -357.70841133 Ry Harris-Foulkes estimate = -357.70905196 Ry estimated scf accuracy < 0.00140418 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 5.6 total cpu time spent up to now is 178.2 secs total energy = -357.70952755 Ry Harris-Foulkes estimate = -357.71044506 Ry estimated scf accuracy < 0.00304541 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 190.1 secs total energy = -357.70945729 Ry Harris-Foulkes estimate = -357.70966521 Ry estimated scf accuracy < 0.00089502 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 4.0 total cpu time spent up to now is 208.9 secs total energy = -357.70977502 Ry Harris-Foulkes estimate = -357.70978095 Ry estimated scf accuracy < 0.00001886 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 2.6 total cpu time spent up to now is 223.8 secs total energy = -357.70977449 Ry Harris-Foulkes estimate = -357.70977763 Ry estimated scf accuracy < 0.00000426 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 247.6 secs total energy = -357.70977657 Ry Harris-Foulkes estimate = -357.70978459 Ry estimated scf accuracy < 0.00002941 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 267.0 secs total energy = -357.70977786 Ry Harris-Foulkes estimate = -357.70977878 Ry estimated scf accuracy < 0.00000319 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 1.1 total cpu time spent up to now is 279.2 secs total energy = -357.70977784 Ry Harris-Foulkes estimate = -357.70977801 Ry estimated scf accuracy < 0.00000100 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 297.5 secs total energy = -357.70977811 Ry Harris-Foulkes estimate = -357.70977812 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 4.1 total cpu time spent up to now is 320.9 secs total energy = -357.70977813 Ry Harris-Foulkes estimate = -357.70977812 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 333.0 secs total energy = -357.70977812 Ry Harris-Foulkes estimate = -357.70977813 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 344.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -22.2693 -22.2693 -22.1450 -22.1450 -22.1450 -22.1450 -22.0294 -22.0294 -22.0294 -22.0294 -22.0167 -22.0167 -21.8583 -21.8583 -21.8288 -21.8288 -7.2913 -7.2913 -7.2905 -7.2905 -7.0259 -7.0259 -6.9246 -6.9246 -6.7541 -6.7541 -6.7532 -6.7532 -6.6146 -6.6146 -6.3022 -6.3022 -5.4337 -5.4337 -5.4336 -5.4336 -5.2481 -5.2481 -5.0044 -5.0044 -4.9946 -4.9946 -4.8490 -4.8490 -4.4462 -4.4462 -4.4194 -4.4194 -4.4176 -4.4176 -4.2547 -4.2547 -4.2446 -4.2446 -3.9075 -3.9075 -3.8887 -3.8887 -3.8861 -3.8861 -3.7145 -3.7145 -3.6974 -3.6974 -3.1542 -3.1542 -1.4948 -1.4948 -1.4944 -1.4944 -1.2803 -1.2803 -1.1518 -1.1518 -1.0476 -1.0476 -1.0469 -1.0469 -0.9026 -0.9026 4.2936 4.2936 4.5197 4.5197 4.5230 4.5230 5.0552 5.0552 5.0829 5.0829 5.0829 5.0829 5.2626 5.2626 5.7492 5.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2513 ( 8117 PWs) bands (ev): -22.2478 -22.2477 -22.1576 -22.1576 -22.1302 -22.1302 -22.0502 -22.0502 -22.0282 -22.0282 -22.0202 -22.0202 -21.8549 -21.8549 -21.8344 -21.8344 -7.2579 -7.2579 -7.2573 -7.2570 -7.0549 -7.0547 -6.9316 -6.9312 -6.7764 -6.7757 -6.6968 -6.6962 -6.5826 -6.5822 -6.3891 -6.3877 -5.4820 -5.4803 -5.4222 -5.4201 -5.2004 -5.1996 -4.9705 -4.9698 -4.9254 -4.9252 -4.7756 -4.7740 -4.5770 -4.5769 -4.4275 -4.4262 -4.4013 -4.4013 -4.2261 -4.2255 -4.1870 -4.1865 -4.1412 -4.1398 -3.9475 -3.9468 -3.9187 -3.9187 -3.8420 -3.8419 -3.7254 -3.7252 -2.6884 -2.6872 -1.6197 -1.6184 -1.4477 -1.4464 -1.3911 -1.3908 -1.1046 -1.1042 -1.1008 -1.1000 -1.0393 -1.0387 -0.9089 -0.9086 4.2691 4.2692 4.4594 4.4599 4.7178 4.7191 5.1056 5.1066 5.1420 5.1431 5.2259 5.2286 5.2398 5.2400 5.6130 5.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5026 ( 8110 PWs) bands (ev): -22.1984 -22.1984 -22.1984 -22.1984 -22.0931 -22.0931 -22.0930 -22.0930 -22.0251 -22.0251 -22.0251 -22.0251 -21.8460 -21.8460 -21.8460 -21.8460 -7.2359 -7.2359 -7.2359 -7.2359 -6.9970 -6.9970 -6.9968 -6.9968 -6.6963 -6.6963 -6.6954 -6.6954 -6.5398 -6.5398 -6.5384 -6.5384 -5.4996 -5.4996 -5.4973 -5.4973 -4.9297 -4.9297 -4.9297 -4.9297 -4.8100 -4.8100 -4.8073 -4.8073 -4.5988 -4.5988 -4.5954 -4.5954 -4.4318 -4.4318 -4.4307 -4.4307 -4.1518 -4.1518 -4.1514 -4.1514 -3.9752 -3.9752 -3.9744 -3.9744 -3.7819 -3.7819 -3.7815 -3.7815 -2.0697 -2.0697 -2.0677 -2.0677 -1.4264 -1.4264 -1.4260 -1.4260 -1.1058 -1.1058 -1.1056 -1.1056 -0.9792 -0.9792 -0.9790 -0.9790 4.3153 4.3153 4.3157 4.3157 5.1064 5.1064 5.1066 5.1066 5.2545 5.2545 5.2554 5.2554 5.3680 5.3680 5.3681 5.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2507-0.0174 ( 8117 PWs) bands (ev): -22.2478 -22.2477 -22.1576 -22.1576 -22.1302 -22.1302 -22.0502 -22.0502 -22.0282 -22.0282 -22.0202 -22.0202 -21.8549 -21.8549 -21.8344 -21.8344 -7.2579 -7.2579 -7.2573 -7.2570 -7.0549 -7.0547 -6.9316 -6.9312 -6.7764 -6.7757 -6.6968 -6.6962 -6.5826 -6.5822 -6.3891 -6.3877 -5.4820 -5.4803 -5.4222 -5.4201 -5.2004 -5.1996 -4.9705 -4.9698 -4.9254 -4.9252 -4.7756 -4.7740 -4.5770 -4.5769 -4.4275 -4.4262 -4.4013 -4.4013 -4.2261 -4.2255 -4.1870 -4.1865 -4.1412 -4.1398 -3.9475 -3.9468 -3.9187 -3.9187 -3.8420 -3.8419 -3.7254 -3.7252 -2.6884 -2.6872 -1.6197 -1.6184 -1.4477 -1.4464 -1.3911 -1.3908 -1.1046 -1.1042 -1.1008 -1.1000 -1.0393 -1.0387 -0.9089 -0.9086 4.2691 4.2692 4.4594 4.4599 4.7178 4.7191 5.1056 5.1066 5.1420 5.1431 5.2259 5.2286 5.2398 5.2400 5.6130 5.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2507 0.2339 ( 8122 PWs) bands (ev): -22.2309 -22.2309 -22.1500 -22.1500 -22.1284 -22.1284 -22.0557 -22.0557 -22.0418 -22.0418 -22.0239 -22.0239 -21.8566 -21.8566 -21.8380 -21.8380 -7.2504 -7.2502 -7.2312 -7.2310 -7.0080 -7.0077 -6.9954 -6.9953 -6.7070 -6.7065 -6.6828 -6.6822 -6.5295 -6.5291 -6.5241 -6.5230 -5.5106 -5.5101 -5.3030 -5.3023 -5.2923 -5.2921 -4.9782 -4.9770 -4.8496 -4.8485 -4.7241 -4.7235 -4.5663 -4.5653 -4.4648 -4.4645 -4.4067 -4.4059 -4.3065 -4.3045 -4.2448 -4.2446 -4.1598 -4.1596 -3.9471 -3.9467 -3.9199 -3.9183 -3.8329 -3.8323 -3.7980 -3.7968 -2.4568 -2.4555 -1.6244 -1.6242 -1.5571 -1.5567 -1.3986 -1.3975 -1.1295 -1.1287 -1.0876 -1.0874 -1.0086 -1.0079 -0.9543 -0.9538 4.2877 4.2885 4.5775 4.5786 4.7163 4.7167 5.1541 5.1544 5.2214 5.2230 5.2548 5.2560 5.2658 5.2664 5.5529 5.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2507-0.5200 ( 8107 PWs) bands (ev): -22.1894 -22.1894 -22.1754 -22.1754 -22.1017 -22.1017 -22.0910 -22.0910 -22.0454 -22.0453 -22.0266 -22.0266 -21.8516 -21.8516 -21.8457 -21.8457 -7.2229 -7.2228 -7.1891 -7.1887 -7.0519 -7.0517 -6.9324 -6.9319 -6.7725 -6.7718 -6.6526 -6.6521 -6.6091 -6.6081 -6.4847 -6.4831 -5.5149 -5.5143 -5.3736 -5.3732 -5.0387 -5.0372 -4.9095 -4.9056 -4.8757 -4.8701 -4.7588 -4.7514 -4.6170 -4.6130 -4.5378 -4.5322 -4.4364 -4.4323 -4.3955 -4.3927 -4.2404 -4.2376 -4.1492 -4.1478 -4.0134 -4.0107 -3.9518 -3.9505 -3.8690 -3.8667 -3.8129 -3.8122 -1.9315 -1.9292 -1.9275 -1.9260 -1.5210 -1.5195 -1.3599 -1.3593 -1.2444 -1.2434 -1.1474 -1.1469 -1.0858 -1.0852 -0.8729 -0.8725 4.3092 4.3100 4.5496 4.5507 5.0274 5.0287 5.0592 5.0616 5.1663 5.1687 5.3732 5.3768 5.3899 5.3918 5.5244 5.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2507-0.2687 ( 8123 PWs) bands (ev): -22.2244 -22.2243 -22.1550 -22.1550 -22.1316 -22.1316 -22.0552 -22.0552 -22.0428 -22.0428 -22.0243 -22.0243 -21.8510 -21.8510 -21.8410 -21.8410 -7.2153 -7.2151 -7.1889 -7.1886 -7.1316 -7.1311 -6.8967 -6.8957 -6.8135 -6.8132 -6.6883 -6.6877 -6.6106 -6.6101 -6.3868 -6.3846 -5.4644 -5.4638 -5.3669 -5.3644 -5.2044 -5.2025 -4.9588 -4.9551 -4.8903 -4.8842 -4.7120 -4.7096 -4.6480 -4.6420 -4.4693 -4.4674 -4.4124 -4.4104 -4.2651 -4.2640 -4.1758 -4.1728 -4.1162 -4.1139 -4.0647 -4.0581 -3.9914 -3.9845 -3.8967 -3.8949 -3.7565 -3.7558 -2.3745 -2.3724 -1.5462 -1.5454 -1.4815 -1.4809 -1.3918 -1.3913 -1.2550 -1.2548 -1.1904 -1.1893 -1.0517 -1.0515 -0.8523 -0.8518 4.3029 4.3033 4.5807 4.5838 4.7272 4.7311 5.0423 5.0428 5.1375 5.1394 5.2431 5.2456 5.3909 5.3924 5.7141 5.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5014 0.0348 ( 8110 PWs) bands (ev): -22.1984 -22.1984 -22.1984 -22.1984 -22.0931 -22.0931 -22.0930 -22.0930 -22.0251 -22.0251 -22.0251 -22.0251 -21.8460 -21.8460 -21.8460 -21.8460 -7.2359 -7.2359 -7.2359 -7.2359 -6.9970 -6.9970 -6.9968 -6.9968 -6.6963 -6.6963 -6.6954 -6.6954 -6.5398 -6.5398 -6.5384 -6.5384 -5.4996 -5.4996 -5.4973 -5.4973 -4.9297 -4.9297 -4.9297 -4.9297 -4.8100 -4.8100 -4.8073 -4.8073 -4.5988 -4.5988 -4.5954 -4.5954 -4.4318 -4.4318 -4.4307 -4.4307 -4.1518 -4.1518 -4.1514 -4.1514 -3.9752 -3.9752 -3.9744 -3.9744 -3.7819 -3.7819 -3.7815 -3.7815 -2.0697 -2.0697 -2.0677 -2.0677 -1.4264 -1.4264 -1.4260 -1.4260 -1.1058 -1.1058 -1.1056 -1.1056 -0.9792 -0.9792 -0.9790 -0.9790 4.3153 4.3153 4.3157 4.3157 5.1064 5.1064 5.1066 5.1066 5.2545 5.2545 5.2554 5.2554 5.3680 5.3680 5.3681 5.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5014 0.2861 ( 8107 PWs) bands (ev): -22.1894 -22.1894 -22.1754 -22.1754 -22.1017 -22.1017 -22.0910 -22.0910 -22.0454 -22.0453 -22.0266 -22.0266 -21.8516 -21.8516 -21.8457 -21.8457 -7.2229 -7.2228 -7.1891 -7.1887 -7.0519 -7.0517 -6.9324 -6.9319 -6.7725 -6.7718 -6.6526 -6.6521 -6.6091 -6.6081 -6.4847 -6.4831 -5.5149 -5.5143 -5.3736 -5.3732 -5.0387 -5.0372 -4.9095 -4.9056 -4.8757 -4.8701 -4.7588 -4.7514 -4.6170 -4.6130 -4.5378 -4.5322 -4.4364 -4.4323 -4.3955 -4.3927 -4.2404 -4.2376 -4.1491 -4.1478 -4.0134 -4.0107 -3.9518 -3.9505 -3.8690 -3.8667 -3.8129 -3.8122 -1.9315 -1.9292 -1.9275 -1.9260 -1.5210 -1.5195 -1.3599 -1.3593 -1.2444 -1.2434 -1.1474 -1.1469 -1.0858 -1.0852 -0.8729 -0.8725 4.3092 4.3100 4.5496 4.5507 5.0274 5.0287 5.0592 5.0616 5.1663 5.1687 5.3732 5.3768 5.3899 5.3918 5.5244 5.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5014-0.4678 ( 8072 PWs) bands (ev): -22.1751 -22.1751 -22.1375 -22.1375 -22.1167 -22.1167 -22.1021 -22.1021 -22.0663 -22.0663 -22.0280 -22.0280 -21.8554 -21.8554 -21.8474 -21.8474 -7.2294 -7.2294 -7.1189 -7.1189 -7.0147 -7.0147 -6.9734 -6.9734 -6.8144 -6.8144 -6.6391 -6.6391 -6.6122 -6.6122 -6.4884 -6.4884 -5.5272 -5.5272 -5.2255 -5.2255 -5.1115 -5.1115 -4.8909 -4.8909 -4.8343 -4.8343 -4.7748 -4.7748 -4.6675 -4.6675 -4.4982 -4.4982 -4.4829 -4.4829 -4.3567 -4.3567 -4.3371 -4.3371 -4.1383 -4.1383 -4.0092 -4.0092 -3.9768 -3.9768 -3.8947 -3.8947 -3.8596 -3.8596 -1.7138 -1.7138 -1.6797 -1.6797 -1.6451 -1.6451 -1.4999 -1.4999 -1.3377 -1.3377 -1.1613 -1.1613 -1.1497 -1.1497 -0.8343 -0.8343 4.3110 4.3110 4.8820 4.8820 4.9252 4.9252 5.0607 5.0607 5.2219 5.2219 5.2935 5.2935 5.5468 5.5468 5.5681 5.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0187-0.0174 ( 8117 PWs) bands (ev): -22.2478 -22.2477 -22.1576 -22.1576 -22.1302 -22.1302 -22.0502 -22.0502 -22.0282 -22.0282 -22.0202 -22.0202 -21.8549 -21.8549 -21.8344 -21.8344 -7.2579 -7.2579 -7.2573 -7.2570 -7.0549 -7.0547 -6.9316 -6.9312 -6.7764 -6.7757 -6.6968 -6.6962 -6.5826 -6.5822 -6.3891 -6.3877 -5.4820 -5.4803 -5.4222 -5.4201 -5.2004 -5.1996 -4.9705 -4.9698 -4.9254 -4.9252 -4.7756 -4.7740 -4.5770 -4.5769 -4.4275 -4.4262 -4.4013 -4.4013 -4.2261 -4.2255 -4.1870 -4.1865 -4.1412 -4.1398 -3.9475 -3.9468 -3.9187 -3.9187 -3.8420 -3.8419 -3.7254 -3.7252 -2.6884 -2.6872 -1.6197 -1.6184 -1.4477 -1.4464 -1.3911 -1.3908 -1.1046 -1.1042 -1.1008 -1.1000 -1.0393 -1.0387 -0.9089 -0.9086 4.2691 4.2692 4.4594 4.4599 4.7178 4.7191 5.1056 5.1066 5.1420 5.1431 5.2259 5.2286 5.2398 5.2400 5.6130 5.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0187 0.2339 ( 8122 PWs) bands (ev): -22.2309 -22.2309 -22.1500 -22.1500 -22.1284 -22.1284 -22.0557 -22.0557 -22.0418 -22.0418 -22.0239 -22.0239 -21.8566 -21.8566 -21.8380 -21.8380 -7.2504 -7.2502 -7.2312 -7.2310 -7.0080 -7.0077 -6.9954 -6.9953 -6.7070 -6.7065 -6.6828 -6.6822 -6.5295 -6.5291 -6.5241 -6.5230 -5.5106 -5.5101 -5.3030 -5.3023 -5.2923 -5.2921 -4.9782 -4.9770 -4.8496 -4.8484 -4.7241 -4.7235 -4.5663 -4.5653 -4.4648 -4.4645 -4.4067 -4.4059 -4.3065 -4.3045 -4.2448 -4.2446 -4.1598 -4.1596 -3.9471 -3.9467 -3.9199 -3.9183 -3.8329 -3.8323 -3.7980 -3.7968 -2.4568 -2.4555 -1.6244 -1.6242 -1.5571 -1.5567 -1.3986 -1.3975 -1.1295 -1.1287 -1.0876 -1.0874 -1.0086 -1.0079 -0.9543 -0.9538 4.2877 4.2885 4.5775 4.5786 4.7163 4.7167 5.1541 5.1544 5.2214 5.2230 5.2548 5.2560 5.2658 5.2664 5.5529 5.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0187-0.5200 ( 8107 PWs) bands (ev): -22.1894 -22.1894 -22.1754 -22.1754 -22.1017 -22.1017 -22.0910 -22.0910 -22.0454 -22.0453 -22.0266 -22.0266 -21.8516 -21.8516 -21.8457 -21.8457 -7.2229 -7.2228 -7.1891 -7.1887 -7.0519 -7.0517 -6.9324 -6.9319 -6.7725 -6.7718 -6.6526 -6.6521 -6.6091 -6.6081 -6.4847 -6.4831 -5.5149 -5.5143 -5.3736 -5.3732 -5.0387 -5.0372 -4.9095 -4.9056 -4.8757 -4.8701 -4.7588 -4.7514 -4.6170 -4.6130 -4.5378 -4.5322 -4.4364 -4.4323 -4.3955 -4.3927 -4.2404 -4.2376 -4.1491 -4.1478 -4.0134 -4.0107 -3.9518 -3.9505 -3.8690 -3.8667 -3.8129 -3.8122 -1.9315 -1.9292 -1.9275 -1.9260 -1.5210 -1.5195 -1.3599 -1.3593 -1.2444 -1.2434 -1.1474 -1.1469 -1.0858 -1.0852 -0.8729 -0.8725 4.3092 4.3100 4.5496 4.5507 5.0274 5.0287 5.0592 5.0616 5.1663 5.1687 5.3732 5.3768 5.3899 5.3918 5.5244 5.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0187-0.2687 ( 8123 PWs) bands (ev): -22.2244 -22.2243 -22.1550 -22.1550 -22.1316 -22.1316 -22.0552 -22.0552 -22.0428 -22.0428 -22.0243 -22.0243 -21.8510 -21.8510 -21.8410 -21.8410 -7.2153 -7.2151 -7.1889 -7.1886 -7.1316 -7.1311 -6.8967 -6.8957 -6.8135 -6.8132 -6.6883 -6.6877 -6.6106 -6.6101 -6.3868 -6.3846 -5.4644 -5.4638 -5.3669 -5.3644 -5.2044 -5.2025 -4.9588 -4.9551 -4.8903 -4.8842 -4.7120 -4.7096 -4.6480 -4.6420 -4.4693 -4.4674 -4.4124 -4.4104 -4.2651 -4.2640 -4.1758 -4.1728 -4.1162 -4.1139 -4.0647 -4.0581 -3.9914 -3.9845 -3.8967 -3.8949 -3.7565 -3.7558 -2.3745 -2.3724 -1.5462 -1.5454 -1.4815 -1.4809 -1.3918 -1.3913 -1.2550 -1.2548 -1.1904 -1.1893 -1.0517 -1.0515 -0.8523 -0.8518 4.3029 4.3033 4.5807 4.5838 4.7272 4.7311 5.0423 5.0428 5.1375 5.1394 5.2431 5.2456 5.3909 5.3924 5.7141 5.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2320-0.0348 ( 8122 PWs) bands (ev): -22.2309 -22.2309 -22.1500 -22.1500 -22.1284 -22.1284 -22.0557 -22.0557 -22.0418 -22.0418 -22.0239 -22.0239 -21.8566 -21.8566 -21.8380 -21.8380 -7.2504 -7.2502 -7.2312 -7.2310 -7.0080 -7.0077 -6.9954 -6.9953 -6.7070 -6.7065 -6.6828 -6.6822 -6.5295 -6.5291 -6.5241 -6.5230 -5.5106 -5.5101 -5.3030 -5.3023 -5.2923 -5.2921 -4.9782 -4.9770 -4.8496 -4.8484 -4.7241 -4.7235 -4.5663 -4.5653 -4.4648 -4.4645 -4.4067 -4.4059 -4.3065 -4.3045 -4.2448 -4.2446 -4.1598 -4.1596 -3.9471 -3.9467 -3.9199 -3.9183 -3.8329 -3.8323 -3.7980 -3.7968 -2.4568 -2.4555 -1.6244 -1.6242 -1.5571 -1.5567 -1.3986 -1.3975 -1.1295 -1.1287 -1.0876 -1.0874 -1.0086 -1.0079 -0.9543 -0.9538 4.2877 4.2885 4.5775 4.5786 4.7163 4.7167 5.1541 5.1544 5.2214 5.2230 5.2548 5.2560 5.2658 5.2664 5.5529 5.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2320 0.2165 ( 8073 PWs) bands (ev): -22.2176 -22.2176 -22.1331 -22.1331 -22.1330 -22.1330 -22.0502 -22.0502 -22.0502 -22.0501 -22.0396 -22.0396 -21.8614 -21.8614 -21.8418 -21.8418 -7.1765 -7.1759 -7.1759 -7.1759 -7.1297 -7.1297 -7.0123 -7.0123 -6.6649 -6.6649 -6.6306 -6.6299 -6.6299 -6.6280 -6.4658 -6.4658 -5.3952 -5.3952 -5.3936 -5.3908 -5.3908 -5.3904 -4.8257 -4.8257 -4.8194 -4.8168 -4.6483 -4.6483 -4.5539 -4.5539 -4.5460 -4.5459 -4.5142 -4.5142 -4.3365 -4.3365 -4.3353 -4.3294 -4.1596 -4.1596 -3.9272 -3.9272 -3.9253 -3.9222 -3.8300 -3.8300 -3.8165 -3.8143 -2.2792 -2.2792 -1.6147 -1.6137 -1.6137 -1.6120 -1.4298 -1.4298 -1.1492 -1.1484 -1.1484 -1.1473 -1.1011 -1.1011 -0.8437 -0.8437 4.3846 4.3846 4.6154 4.6170 4.6186 4.6186 5.2571 5.2571 5.2889 5.2889 5.2963 5.2965 5.5076 5.5076 5.5114 5.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2320-0.5374 ( 8083 PWs) bands (ev): -22.1769 -22.1769 -22.1607 -22.1607 -22.0967 -22.0966 -22.0934 -22.0934 -22.0493 -22.0493 -22.0451 -22.0451 -21.8576 -21.8576 -21.8488 -21.8487 -7.1960 -7.1959 -7.1139 -7.1137 -7.0895 -7.0891 -6.9820 -6.9816 -6.7860 -6.7855 -6.6412 -6.6405 -6.6178 -6.6167 -6.4638 -6.4623 -5.4139 -5.4113 -5.3872 -5.3861 -5.1171 -5.1166 -4.9314 -4.9311 -4.7803 -4.7785 -4.7430 -4.7415 -4.5960 -4.5946 -4.5468 -4.5462 -4.4752 -4.4751 -4.3910 -4.3905 -4.2623 -4.2593 -4.2284 -4.2254 -3.9825 -3.9823 -3.9768 -3.9753 -3.8898 -3.8895 -3.8566 -3.8557 -1.8364 -1.8335 -1.7854 -1.7849 -1.5422 -1.5407 -1.3496 -1.3488 -1.3193 -1.3187 -1.2514 -1.2510 -1.1241 -1.1231 -0.8375 -0.8374 4.5023 4.5033 4.5043 4.5045 4.9767 4.9771 5.1566 5.1578 5.2425 5.2431 5.2935 5.2964 5.3975 5.3978 5.5422 5.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2320-0.2861 ( 8122 PWs) bands (ev): -22.2053 -22.2053 -22.1411 -22.1411 -22.1362 -22.1362 -22.0557 -22.0557 -22.0539 -22.0539 -22.0372 -22.0372 -21.8521 -21.8521 -21.8454 -21.8454 -7.2180 -7.2179 -7.2091 -7.2087 -7.0442 -7.0440 -6.8820 -6.8815 -6.7928 -6.7927 -6.7116 -6.7115 -6.6134 -6.6128 -6.4597 -6.4576 -5.3912 -5.3901 -5.3004 -5.2991 -5.2563 -5.2548 -4.9856 -4.9843 -4.8549 -4.8525 -4.6757 -4.6748 -4.6341 -4.6325 -4.5095 -4.5094 -4.4316 -4.4288 -4.2896 -4.2874 -4.2149 -4.2143 -4.1394 -4.1388 -4.0429 -4.0413 -3.9768 -3.9755 -3.9666 -3.9654 -3.8140 -3.8135 -2.1871 -2.1847 -1.5178 -1.5166 -1.4866 -1.4863 -1.4425 -1.4422 -1.2395 -1.2381 -1.2040 -1.2028 -1.0882 -1.0881 -0.9044 -0.9037 4.4454 4.4457 4.6769 4.6783 4.7026 4.7044 5.1054 5.1056 5.1384 5.1393 5.2098 5.2133 5.3358 5.3362 5.5762 5.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5201 0.0174 ( 8107 PWs) bands (ev): -22.1894 -22.1894 -22.1754 -22.1754 -22.1017 -22.1017 -22.0910 -22.0910 -22.0454 -22.0453 -22.0266 -22.0266 -21.8516 -21.8516 -21.8457 -21.8457 -7.2229 -7.2228 -7.1891 -7.1887 -7.0519 -7.0517 -6.9324 -6.9319 -6.7725 -6.7718 -6.6526 -6.6521 -6.6091 -6.6081 -6.4847 -6.4831 -5.5149 -5.5143 -5.3736 -5.3732 -5.0387 -5.0372 -4.9095 -4.9056 -4.8757 -4.8701 -4.7588 -4.7514 -4.6170 -4.6130 -4.5378 -4.5322 -4.4364 -4.4323 -4.3955 -4.3927 -4.2404 -4.2376 -4.1492 -4.1478 -4.0134 -4.0107 -3.9518 -3.9505 -3.8690 -3.8667 -3.8129 -3.8122 -1.9315 -1.9292 -1.9275 -1.9260 -1.5210 -1.5195 -1.3599 -1.3593 -1.2444 -1.2434 -1.1474 -1.1469 -1.0858 -1.0852 -0.8729 -0.8725 4.3092 4.3100 4.5496 4.5507 5.0274 5.0287 5.0592 5.0616 5.1663 5.1687 5.3732 5.3768 5.3899 5.3918 5.5244 5.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5201 0.2687 ( 8083 PWs) bands (ev): -22.1769 -22.1769 -22.1607 -22.1607 -22.0967 -22.0966 -22.0934 -22.0934 -22.0493 -22.0493 -22.0451 -22.0451 -21.8576 -21.8576 -21.8488 -21.8487 -7.1960 -7.1959 -7.1139 -7.1137 -7.0895 -7.0891 -6.9820 -6.9816 -6.7860 -6.7855 -6.6412 -6.6405 -6.6178 -6.6167 -6.4638 -6.4623 -5.4139 -5.4113 -5.3872 -5.3861 -5.1171 -5.1166 -4.9314 -4.9311 -4.7803 -4.7785 -4.7430 -4.7415 -4.5960 -4.5946 -4.5468 -4.5462 -4.4752 -4.4751 -4.3910 -4.3905 -4.2623 -4.2593 -4.2284 -4.2254 -3.9825 -3.9823 -3.9768 -3.9753 -3.8898 -3.8895 -3.8566 -3.8557 -1.8364 -1.8335 -1.7854 -1.7849 -1.5422 -1.5407 -1.3496 -1.3488 -1.3193 -1.3187 -1.2514 -1.2510 -1.1241 -1.1231 -0.8375 -0.8374 4.5023 4.5033 4.5043 4.5045 4.9767 4.9771 5.1566 5.1578 5.2425 5.2431 5.2935 5.2964 5.3975 5.3978 5.5422 5.5439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5201-0.4852 ( 8077 PWs) bands (ev): -22.1550 -22.1550 -22.1270 -22.1270 -22.1094 -22.1094 -22.1006 -22.1006 -22.0768 -22.0768 -22.0490 -22.0489 -21.8593 -21.8592 -21.8532 -21.8532 -7.2303 -7.2301 -7.1434 -7.1430 -6.9414 -6.9408 -6.9279 -6.9272 -6.7823 -6.7821 -6.6707 -6.6698 -6.6697 -6.6685 -6.5414 -6.5411 -5.3856 -5.3849 -5.1581 -5.1563 -5.0913 -5.0909 -5.0035 -5.0034 -4.9047 -4.9035 -4.7413 -4.7392 -4.6052 -4.6030 -4.4828 -4.4818 -4.4765 -4.4739 -4.3792 -4.3776 -4.3648 -4.3641 -4.2106 -4.2083 -3.9977 -3.9964 -3.9892 -3.9890 -3.9487 -3.9485 -3.9269 -3.9250 -1.6541 -1.6528 -1.6079 -1.6075 -1.5708 -1.5693 -1.4228 -1.4227 -1.3601 -1.3591 -1.2558 -1.2546 -1.1837 -1.1828 -0.9123 -0.9122 4.5522 4.5524 4.8566 4.8569 4.9640 4.9666 5.1374 5.1380 5.1455 5.1458 5.2845 5.2862 5.2910 5.2939 5.5967 5.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5201-0.2339 ( 8094 PWs) bands (ev): -22.1648 -22.1648 -22.1647 -22.1647 -22.1001 -22.1001 -22.1001 -22.1001 -22.0478 -22.0478 -22.0478 -22.0478 -21.8516 -21.8516 -21.8516 -21.8516 -7.2218 -7.2218 -7.2214 -7.2214 -6.9041 -6.9041 -6.9033 -6.9033 -6.7472 -6.7472 -6.7462 -6.7462 -6.5932 -6.5932 -6.5921 -6.5921 -5.3559 -5.3559 -5.3538 -5.3538 -5.0087 -5.0087 -5.0058 -5.0058 -4.8275 -4.8275 -4.8233 -4.8233 -4.5611 -4.5611 -4.5580 -4.5579 -4.4222 -4.4222 -4.4182 -4.4182 -4.1993 -4.1993 -4.1961 -4.1961 -4.0116 -4.0116 -4.0100 -4.0100 -3.9078 -3.9078 -3.9052 -3.9052 -1.8144 -1.8144 -1.8120 -1.8120 -1.4441 -1.4441 -1.4427 -1.4426 -1.2058 -1.2058 -1.2049 -1.2049 -1.0403 -1.0402 -1.0394 -1.0394 4.5970 4.5970 4.5980 4.5980 4.9764 4.9764 4.9802 4.9802 5.2401 5.2401 5.2432 5.2432 5.3904 5.3904 5.3932 5.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2694-0.0000 ( 8123 PWs) bands (ev): -22.2244 -22.2243 -22.1550 -22.1550 -22.1316 -22.1316 -22.0552 -22.0552 -22.0428 -22.0428 -22.0243 -22.0243 -21.8510 -21.8510 -21.8410 -21.8410 -7.2153 -7.2151 -7.1889 -7.1886 -7.1316 -7.1311 -6.8967 -6.8957 -6.8135 -6.8132 -6.6883 -6.6877 -6.6106 -6.6101 -6.3868 -6.3846 -5.4644 -5.4638 -5.3669 -5.3644 -5.2044 -5.2025 -4.9588 -4.9551 -4.8903 -4.8842 -4.7120 -4.7096 -4.6480 -4.6420 -4.4693 -4.4674 -4.4124 -4.4104 -4.2651 -4.2640 -4.1758 -4.1728 -4.1162 -4.1139 -4.0647 -4.0581 -3.9914 -3.9845 -3.8967 -3.8949 -3.7565 -3.7558 -2.3745 -2.3724 -1.5462 -1.5454 -1.4815 -1.4809 -1.3918 -1.3913 -1.2550 -1.2548 -1.1904 -1.1893 -1.0517 -1.0515 -0.8523 -0.8518 4.3029 4.3033 4.5807 4.5838 4.7272 4.7311 5.0423 5.0428 5.1375 5.1394 5.2431 5.2456 5.3909 5.3924 5.7141 5.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2694 0.2513 ( 8122 PWs) bands (ev): -22.2053 -22.2053 -22.1411 -22.1411 -22.1362 -22.1362 -22.0557 -22.0557 -22.0539 -22.0539 -22.0372 -22.0372 -21.8521 -21.8521 -21.8454 -21.8454 -7.2180 -7.2179 -7.2091 -7.2087 -7.0442 -7.0440 -6.8820 -6.8815 -6.7928 -6.7927 -6.7116 -6.7115 -6.6134 -6.6128 -6.4597 -6.4576 -5.3912 -5.3901 -5.3004 -5.2991 -5.2563 -5.2548 -4.9856 -4.9843 -4.8549 -4.8525 -4.6757 -4.6748 -4.6341 -4.6325 -4.5095 -4.5094 -4.4316 -4.4288 -4.2896 -4.2874 -4.2149 -4.2143 -4.1394 -4.1388 -4.0429 -4.0413 -3.9768 -3.9755 -3.9666 -3.9654 -3.8140 -3.8135 -2.1871 -2.1847 -1.5178 -1.5166 -1.4866 -1.4863 -1.4425 -1.4422 -1.2395 -1.2381 -1.2040 -1.2028 -1.0882 -1.0881 -0.9044 -0.9037 4.4454 4.4457 4.6769 4.6783 4.7026 4.7044 5.1054 5.1056 5.1384 5.1393 5.2098 5.2133 5.3358 5.3362 5.5762 5.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2694-0.5026 ( 8094 PWs) bands (ev): -22.1648 -22.1648 -22.1647 -22.1647 -22.1001 -22.1001 -22.1001 -22.1001 -22.0478 -22.0478 -22.0478 -22.0478 -21.8516 -21.8516 -21.8516 -21.8516 -7.2218 -7.2218 -7.2214 -7.2214 -6.9041 -6.9041 -6.9033 -6.9033 -6.7472 -6.7472 -6.7462 -6.7462 -6.5932 -6.5932 -6.5921 -6.5921 -5.3559 -5.3559 -5.3538 -5.3538 -5.0087 -5.0087 -5.0058 -5.0058 -4.8275 -4.8275 -4.8233 -4.8233 -4.5611 -4.5611 -4.5580 -4.5579 -4.4222 -4.4222 -4.4182 -4.4182 -4.1993 -4.1993 -4.1961 -4.1961 -4.0116 -4.0116 -4.0100 -4.0100 -3.9078 -3.9078 -3.9052 -3.9052 -1.8144 -1.8144 -1.8120 -1.8120 -1.4441 -1.4441 -1.4427 -1.4426 -1.2058 -1.2058 -1.2049 -1.2049 -1.0403 -1.0402 -1.0394 -1.0394 4.5970 4.5970 4.5980 4.5980 4.9764 4.9764 4.9802 4.9802 5.2401 5.2401 5.2432 5.2432 5.3904 5.3904 5.3932 5.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2694-0.2513 ( 8122 PWs) bands (ev): -22.2053 -22.2053 -22.1411 -22.1411 -22.1362 -22.1362 -22.0557 -22.0557 -22.0539 -22.0539 -22.0372 -22.0372 -21.8521 -21.8521 -21.8454 -21.8454 -7.2180 -7.2179 -7.2091 -7.2087 -7.0442 -7.0440 -6.8820 -6.8815 -6.7928 -6.7927 -6.7116 -6.7115 -6.6134 -6.6128 -6.4597 -6.4576 -5.3912 -5.3901 -5.3004 -5.2991 -5.2563 -5.2548 -4.9856 -4.9843 -4.8549 -4.8525 -4.6757 -4.6748 -4.6341 -4.6325 -4.5095 -4.5094 -4.4316 -4.4288 -4.2896 -4.2874 -4.2149 -4.2143 -4.1394 -4.1388 -4.0429 -4.0413 -3.9768 -3.9755 -3.9666 -3.9654 -3.8140 -3.8135 -2.1871 -2.1847 -1.5178 -1.5166 -1.4866 -1.4863 -1.4425 -1.4422 -1.2395 -1.2381 -1.2040 -1.2028 -1.0882 -1.0881 -0.9044 -0.9037 4.4454 4.4457 4.6769 4.6783 4.7026 4.7044 5.1054 5.1056 5.1384 5.1393 5.2098 5.2133 5.3358 5.3362 5.5762 5.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0374 0.0348 ( 8110 PWs) bands (ev): -22.1984 -22.1984 -22.1984 -22.1984 -22.0931 -22.0931 -22.0930 -22.0930 -22.0251 -22.0251 -22.0251 -22.0251 -21.8460 -21.8460 -21.8460 -21.8460 -7.2359 -7.2359 -7.2359 -7.2359 -6.9970 -6.9970 -6.9968 -6.9968 -6.6963 -6.6963 -6.6954 -6.6954 -6.5398 -6.5398 -6.5384 -6.5384 -5.4996 -5.4996 -5.4973 -5.4973 -4.9297 -4.9297 -4.9297 -4.9297 -4.8100 -4.8100 -4.8073 -4.8073 -4.5988 -4.5988 -4.5954 -4.5954 -4.4318 -4.4318 -4.4307 -4.4307 -4.1518 -4.1518 -4.1514 -4.1514 -3.9752 -3.9752 -3.9744 -3.9744 -3.7819 -3.7819 -3.7815 -3.7815 -2.0697 -2.0697 -2.0677 -2.0677 -1.4264 -1.4264 -1.4260 -1.4260 -1.1058 -1.1058 -1.1056 -1.1056 -0.9792 -0.9792 -0.9790 -0.9790 4.3153 4.3153 4.3157 4.3157 5.1064 5.1064 5.1066 5.1066 5.2545 5.2545 5.2554 5.2554 5.3680 5.3680 5.3681 5.3681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0374 0.2861 ( 8107 PWs) bands (ev): -22.1894 -22.1894 -22.1754 -22.1754 -22.1017 -22.1017 -22.0910 -22.0910 -22.0454 -22.0453 -22.0266 -22.0266 -21.8516 -21.8516 -21.8457 -21.8457 -7.2229 -7.2228 -7.1891 -7.1887 -7.0519 -7.0517 -6.9324 -6.9319 -6.7725 -6.7718 -6.6526 -6.6521 -6.6091 -6.6081 -6.4847 -6.4831 -5.5149 -5.5143 -5.3736 -5.3732 -5.0387 -5.0372 -4.9095 -4.9056 -4.8757 -4.8701 -4.7588 -4.7514 -4.6170 -4.6130 -4.5378 -4.5322 -4.4364 -4.4323 -4.3955 -4.3927 -4.2404 -4.2376 -4.1492 -4.1478 -4.0134 -4.0107 -3.9518 -3.9505 -3.8690 -3.8667 -3.8129 -3.8122 -1.9315 -1.9292 -1.9275 -1.9260 -1.5210 -1.5195 -1.3599 -1.3593 -1.2444 -1.2434 -1.1474 -1.1469 -1.0858 -1.0852 -0.8729 -0.8725 4.3092 4.3100 4.5496 4.5507 5.0274 5.0287 5.0592 5.0616 5.1663 5.1687 5.3732 5.3768 5.3899 5.3918 5.5244 5.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0374-0.4678 ( 8072 PWs) bands (ev): -22.1751 -22.1751 -22.1375 -22.1375 -22.1167 -22.1167 -22.1021 -22.1021 -22.0663 -22.0663 -22.0280 -22.0280 -21.8554 -21.8554 -21.8474 -21.8474 -7.2294 -7.2294 -7.1189 -7.1189 -7.0147 -7.0147 -6.9734 -6.9734 -6.8144 -6.8144 -6.6391 -6.6391 -6.6122 -6.6122 -6.4884 -6.4884 -5.5272 -5.5272 -5.2255 -5.2255 -5.1115 -5.1115 -4.8909 -4.8909 -4.8343 -4.8343 -4.7748 -4.7748 -4.6675 -4.6675 -4.4982 -4.4982 -4.4829 -4.4829 -4.3567 -4.3567 -4.3371 -4.3371 -4.1383 -4.1383 -4.0092 -4.0092 -3.9768 -3.9768 -3.8947 -3.8947 -3.8596 -3.8596 -1.7138 -1.7138 -1.6797 -1.6797 -1.6451 -1.6451 -1.4999 -1.4999 -1.3377 -1.3377 -1.1613 -1.1613 -1.1497 -1.1497 -0.8343 -0.8343 4.3110 4.3110 4.8820 4.8820 4.9252 4.9252 5.0607 5.0607 5.2219 5.2219 5.2935 5.2935 5.5468 5.5468 5.5681 5.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2880 0.0174 ( 8107 PWs) bands (ev): -22.1894 -22.1894 -22.1754 -22.1754 -22.1017 -22.1017 -22.0910 -22.0910 -22.0454 -22.0453 -22.0266 -22.0266 -21.8516 -21.8516 -21.8457 -21.8457 -7.2229 -7.2228 -7.1891 -7.1887 -7.0519 -7.0517 -6.9324 -6.9319 -6.7725 -6.7718 -6.6526 -6.6521 -6.6091 -6.6081 -6.4847 -6.4831 -5.5149 -5.5143 -5.3736 -5.3732 -5.0387 -5.0372 -4.9095 -4.9056 -4.8757 -4.8701 -4.7588 -4.7514 -4.6170 -4.6130 -4.5378 -4.5322 -4.4364 -4.4323 -4.3955 -4.3927 -4.2404 -4.2376 -4.1491 -4.1478 -4.0134 -4.0107 -3.9518 -3.9505 -3.8690 -3.8667 -3.8129 -3.8122 -1.9315 -1.9292 -1.9275 -1.9260 -1.5210 -1.5195 -1.3599 -1.3593 -1.2444 -1.2434 -1.1474 -1.1469 -1.0858 -1.0852 -0.8729 -0.8725 4.3092 4.3100 4.5496 4.5507 5.0274 5.0287 5.0592 5.0616 5.1663 5.1687 5.3732 5.3768 5.3899 5.3918 5.5244 5.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2880 0.2687 ( 8083 PWs) bands (ev): -22.1769 -22.1769 -22.1607 -22.1607 -22.0967 -22.0966 -22.0934 -22.0934 -22.0493 -22.0493 -22.0451 -22.0451 -21.8576 -21.8576 -21.8488 -21.8487 -7.1960 -7.1959 -7.1139 -7.1137 -7.0895 -7.0891 -6.9820 -6.9816 -6.7860 -6.7855 -6.6412 -6.6405 -6.6178 -6.6167 -6.4638 -6.4623 -5.4139 -5.4113 -5.3872 -5.3861 -5.1171 -5.1166 -4.9314 -4.9311 -4.7803 -4.7785 -4.7430 -4.7415 -4.5960 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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 k =-0.5000 0.2880-0.4852 ( 8077 PWs) bands (ev): -22.1550 -22.1550 -22.1270 -22.1270 -22.1094 -22.1094 -22.1006 -22.1006 -22.0768 -22.0768 -22.0490 -22.0489 -21.8593 -21.8592 -21.8532 -21.8532 -7.2303 -7.2301 -7.1434 -7.1430 -6.9414 -6.9408 -6.9279 -6.9272 -6.7823 -6.7821 -6.6707 -6.6698 -6.6697 -6.6685 -6.5414 -6.5411 -5.3856 -5.3849 -5.1581 -5.1563 -5.0913 -5.0909 -5.0035 -5.0034 -4.9047 -4.9035 -4.7413 -4.7392 -4.6052 -4.6030 -4.4828 -4.4818 -4.4765 -4.4739 -4.3792 -4.3776 -4.3648 -4.3641 -4.2106 -4.2083 -3.9977 -3.9964 -3.9892 -3.9890 -3.9487 -3.9485 -3.9269 -3.9250 -1.6541 -1.6528 -1.6079 -1.6075 -1.5708 -1.5693 -1.4228 -1.4227 -1.3601 -1.3591 -1.2558 -1.2546 -1.1837 -1.1828 -0.9123 -0.9122 4.5522 4.5524 4.8566 4.8569 4.9640 4.9666 5.1374 5.1380 5.1455 5.1458 5.2845 5.2862 5.2910 5.2939 5.5967 5.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2880-0.2339 ( 8094 PWs) bands (ev): -22.1648 -22.1648 -22.1647 -22.1647 -22.1001 -22.1001 -22.1001 -22.1001 -22.0478 -22.0478 -22.0478 -22.0478 -21.8516 -21.8516 -21.8516 -21.8516 -7.2218 -7.2218 -7.2214 -7.2214 -6.9041 -6.9041 -6.9033 -6.9033 -6.7472 -6.7472 -6.7462 -6.7462 -6.5932 -6.5932 -6.5921 -6.5921 -5.3559 -5.3559 -5.3538 -5.3538 -5.0087 -5.0087 -5.0058 -5.0058 -4.8275 -4.8275 -4.8233 -4.8233 -4.5611 -4.5611 -4.5580 -4.5579 -4.4222 -4.4222 -4.4182 -4.4182 -4.1993 -4.1993 -4.1961 -4.1961 -4.0116 -4.0116 -4.0100 -4.0100 -3.9078 -3.9078 -3.9052 -3.9052 -1.8144 -1.8144 -1.8120 -1.8120 -1.4441 -1.4441 -1.4427 -1.4426 -1.2058 -1.2058 -1.2049 -1.2049 -1.0403 -1.0402 -1.0394 -1.0394 4.5970 4.5970 4.5980 4.5980 4.9764 4.9764 4.9802 4.9802 5.2401 5.2401 5.2432 5.2432 5.3904 5.3904 5.3932 5.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4640 0.0697 ( 8072 PWs) bands (ev): -22.1751 -22.1751 -22.1375 -22.1375 -22.1167 -22.1167 -22.1021 -22.1021 -22.0663 -22.0663 -22.0280 -22.0280 -21.8554 -21.8554 -21.8474 -21.8474 -7.2294 -7.2294 -7.1189 -7.1189 -7.0147 -7.0147 -6.9734 -6.9734 -6.8144 -6.8144 -6.6391 -6.6391 -6.6122 -6.6122 -6.4884 -6.4884 -5.5272 -5.5272 -5.2255 -5.2255 -5.1115 -5.1115 -4.8909 -4.8909 -4.8343 -4.8343 -4.7748 -4.7748 -4.6675 -4.6675 -4.4982 -4.4982 -4.4829 -4.4829 -4.3567 -4.3567 -4.3371 -4.3371 -4.1383 -4.1383 -4.0092 -4.0092 -3.9768 -3.9768 -3.8947 -3.8947 -3.8596 -3.8596 -1.7138 -1.7138 -1.6797 -1.6797 -1.6451 -1.6451 -1.4999 -1.4999 -1.3377 -1.3377 -1.1613 -1.1613 -1.1497 -1.1497 -0.8343 -0.8343 4.3110 4.3110 4.8820 4.8820 4.9252 4.9252 5.0607 5.0607 5.2219 5.2219 5.2935 5.2935 5.5468 5.5469 5.5681 5.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4640 0.3210 ( 8077 PWs) bands (ev): -22.1550 -22.1550 -22.1270 -22.1270 -22.1094 -22.1094 -22.1006 -22.1006 -22.0768 -22.0768 -22.0490 -22.0489 -21.8593 -21.8592 -21.8532 -21.8532 -7.2303 -7.2301 -7.1434 -7.1430 -6.9414 -6.9408 -6.9279 -6.9272 -6.7823 -6.7821 -6.6707 -6.6698 -6.6697 -6.6685 -6.5414 -6.5411 -5.3856 -5.3849 -5.1581 -5.1563 -5.0913 -5.0909 -5.0035 -5.0034 -4.9047 -4.9035 -4.7413 -4.7392 -4.6052 -4.6030 -4.4828 -4.4818 -4.4765 -4.4739 -4.3792 -4.3776 -4.3648 -4.3641 -4.2106 -4.2083 -3.9977 -3.9964 -3.9892 -3.9890 -3.9487 -3.9485 -3.9269 -3.9250 -1.6541 -1.6528 -1.6079 -1.6075 -1.5708 -1.5693 -1.4228 -1.4227 -1.3601 -1.3591 -1.2558 -1.2546 -1.1837 -1.1828 -0.9123 -0.9122 4.5522 4.5524 4.8566 4.8569 4.9640 4.9666 5.1374 5.1380 5.1455 5.1458 5.2845 5.2862 5.2910 5.2939 5.5967 5.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4640-0.4329 ( 8074 PWs) bands (ev): -22.1127 -22.1127 -22.1127 -22.1127 -22.0960 -22.0960 -22.0960 -22.0960 -22.0960 -22.0960 -22.0960 -22.0960 -21.8612 -21.8612 -21.8612 -21.8612 -7.1985 -7.1985 -7.1985 -7.1985 -6.8055 -6.8055 -6.8048 -6.8048 -6.8048 -6.8048 -6.8035 -6.8035 -6.6507 -6.6507 -6.6507 -6.6507 -5.0716 -5.0716 -5.0683 -5.0683 -5.0679 -5.0679 -5.0679 -5.0679 -4.9975 -4.9975 -4.9975 -4.9975 -4.4224 -4.4224 -4.4224 -4.4224 -4.4098 -4.4098 -4.4088 -4.4088 -4.4088 -4.4088 -4.4074 -4.4074 -3.9974 -3.9974 -3.9974 -3.9974 -3.9901 -3.9901 -3.9897 -3.9897 -1.4917 -1.4917 -1.4905 -1.4905 -1.4905 -1.4905 -1.4889 -1.4889 -1.3724 -1.3724 -1.3724 -1.3724 -1.1016 -1.1016 -1.1016 -1.1016 4.9487 4.9487 4.9487 4.9487 5.0337 5.0337 5.0337 5.0337 5.0364 5.0364 5.0373 5.0373 5.5563 5.5566 5.5570 5.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2679 ev ! total energy = -357.70977812 Ry Harris-Foulkes estimate = -357.70977812 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.16309198 Ry hartree contribution = 119.43878834 Ry xc contribution = -94.29124606 Ry ewald contribution = -205.69422843 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file CO.save init_run : 12.74s CPU 6.67s WALL ( 1 calls) electrons : 549.62s CPU 337.41s WALL ( 1 calls) Called by init_run: wfcinit : 12.02s CPU 6.23s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 481.47s CPU 301.27s WALL ( 19 calls) sum_band : 66.51s CPU 35.21s WALL ( 19 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 20 calls) v_h : 0.01s CPU 0.02s WALL ( 20 calls) v_xc : 0.27s CPU 0.14s WALL ( 20 calls) newd : 0.76s CPU 0.41s WALL ( 20 calls) mix_rho : 0.40s CPU 0.22s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.39s WALL ( 1404 calls) cegterg : 476.11s CPU 298.53s WALL ( 684 calls) Called by sum_band: sum_band:bec : 3.54s CPU 1.83s WALL ( 684 calls) addusdens : 0.42s CPU 0.23s WALL ( 19 calls) Called by *egterg: h_psi : 308.82s CPU 179.35s WALL ( 2708 calls) s_psi : 14.19s CPU 8.24s WALL ( 2708 calls) g_psi : 0.25s CPU 0.18s WALL ( 1988 calls) cdiaghg : 117.66s CPU 86.72s WALL ( 2672 calls) cegterg:over : 18.36s CPU 12.47s WALL ( 1988 calls) cegterg:upda : 11.35s CPU 7.17s WALL ( 1988 calls) cegterg:last : 3.30s CPU 2.79s WALL ( 730 calls) cdiaghg:chol : 4.59s CPU 3.32s WALL ( 2672 calls) cdiaghg:inve : 2.86s CPU 2.24s WALL ( 2672 calls) cdiaghg:para : 7.24s CPU 5.47s WALL ( 5344 calls) Called by h_psi: h_psi:vloc : 274.28s CPU 159.54s WALL ( 2708 calls) h_psi:vnl : 34.02s CPU 19.47s WALL ( 2708 calls) add_vuspsi : 16.43s CPU 9.22s WALL ( 2708 calls) General routines calbec : 24.76s CPU 13.94s WALL ( 3392 calls) fft : 0.90s CPU 0.50s WALL ( 604 calls) ffts : 0.16s CPU 0.08s WALL ( 156 calls) fftw : 317.04s CPU 181.96s WALL ( 891324 calls) interpolate : 0.34s CPU 0.18s WALL ( 156 calls) Parallel routines fft_scatter : 235.12s CPU 136.37s WALL ( 892084 calls) PWSCF : 9m31.89s CPU 5m55.11s WALL This run was terminated on: 1:16:33 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=