Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:27:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 24 6 1873 751 111 Max 45 25 7 1877 770 118 Sum 3181 1745 499 135015 54803 8367 bravais-lattice index = 14 lattice parameter (alat) = 11.2021 a.u. unit-cell volume = 1391.3426 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 11.202107 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.084798 celldm(5)= 0.084798 celldm(6)= 0.084798 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.084798 0.996398 0.000000 ) a(3) = ( 0.084798 0.077888 0.993349 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.085105 -0.078693 ) b(2) = ( 0.000000 1.003615 -0.078693 ) b(3) = ( 0.000000 0.000000 1.006695 ) PseudoPot. # 1 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 N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.2516738), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5033476), wk = 0.0156250 k( 4) = ( 0.0000000 0.2509037 -0.0196732), wk = 0.0312500 k( 5) = ( 0.0000000 0.2509037 0.2320006), wk = 0.0312500 k( 6) = ( 0.0000000 0.2509037 -0.5230208), wk = 0.0312500 k( 7) = ( 0.0000000 0.2509037 -0.2713470), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5018074 0.0393464), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5018074 0.2910202), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5018074 -0.4640012), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0212761 -0.0196732), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0212761 0.2320006), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0212761 -0.5230208), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0212761 -0.2713470), wk = 0.0312500 k( 15) = ( 0.2500000 0.2296276 -0.0393464), wk = 0.0312500 k( 16) = ( 0.2500000 0.2296276 0.2123274), wk = 0.0312500 k( 17) = ( 0.2500000 0.2296276 -0.5426940), wk = 0.0312500 k( 18) = ( 0.2500000 0.2296276 -0.2910202), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5230836 0.0196732), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5230836 0.2713470), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5230836 -0.4836744), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5230836 -0.2320006), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2721798 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2721798 0.2516738), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2721798 -0.5033476), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2721798 -0.2516738), wk = 0.0312500 k( 27) = ( -0.5000000 0.0425523 0.0393464), wk = 0.0156250 k( 28) = ( -0.5000000 0.0425523 0.2910202), wk = 0.0312500 k( 29) = ( -0.5000000 0.0425523 -0.4640012), wk = 0.0156250 k( 30) = ( -0.5000000 0.2934560 0.0196732), wk = 0.0312500 k( 31) = ( -0.5000000 0.2934560 0.2713470), wk = 0.0312500 k( 32) = ( -0.5000000 0.2934560 -0.4836744), wk = 0.0312500 k( 33) = ( -0.5000000 0.2934560 -0.2320006), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4592552 0.0786928), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4592552 0.3303666), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4592552 -0.4246549), 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: 135015 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 54803 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 208, 96) NL pseudopotentials 0.36 Mb ( 104, 224) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1877) G-vector shells 0.01 Mb ( 1662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 208, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.66 Mb ( 224, 2, 96) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 79.99989, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 26.7 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 26.1 secs total energy = -326.91171862 Ry Harris-Foulkes estimate = -327.56547690 Ry estimated scf accuracy < 1.12932941 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -327.09844393 Ry Harris-Foulkes estimate = -327.12566689 Ry estimated scf accuracy < 0.05380259 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 61.3 secs total energy = -327.10542056 Ry Harris-Foulkes estimate = -327.10623219 Ry estimated scf accuracy < 0.00240195 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 7.7 total cpu time spent up to now is 85.7 secs total energy = -327.10560644 Ry Harris-Foulkes estimate = -327.10559990 Ry estimated scf accuracy < 0.00000809 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 4.3 total cpu time spent up to now is 113.4 secs total energy = -327.10561361 Ry Harris-Foulkes estimate = -327.10561426 Ry estimated scf accuracy < 0.00000131 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 133.1 secs total energy = -327.10561384 Ry Harris-Foulkes estimate = -327.10561425 Ry estimated scf accuracy < 0.00000118 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 149.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6837 PWs) bands (ev): -20.6970 -20.6970 -20.4890 -20.4890 -20.4022 -20.4022 -20.4022 -20.4022 -20.3360 -20.3360 -20.2364 -20.2364 -20.2307 -20.2307 -20.2307 -20.2307 -6.6561 -6.6561 -6.6561 -6.6561 -6.3922 -6.3922 -6.2872 -6.2872 -5.7147 -5.7147 -5.7142 -5.7142 -5.4931 -5.4931 -4.7754 -4.7754 -4.7740 -4.7740 -4.6523 -4.6523 -4.6309 -4.6309 -4.4613 -4.4613 -4.4539 -4.4539 -4.2133 -4.2133 -3.8923 -3.8923 -3.8485 -3.8485 -3.5349 -3.5349 -3.5248 -3.5248 -3.4422 -3.4422 -3.4409 -3.4409 -3.0106 -3.0106 -3.0073 -3.0073 -2.7398 -2.7398 -2.7050 -2.7050 -2.6963 -2.6963 -2.1087 -2.1087 -2.0988 -2.0988 -2.0983 -2.0983 -1.9020 -1.9020 -1.8693 -1.8693 -1.8673 -1.8673 -1.4675 -1.4675 4.4206 4.4206 4.9887 4.9887 4.9960 4.9960 5.5512 5.5512 5.5561 5.5561 5.9150 5.9151 5.9213 5.9214 6.0591 6.0604 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 0.2517 ( 6847 PWs) bands (ev): -20.6626 -20.6626 -20.5044 -20.5044 -20.4127 -20.4127 -20.3853 -20.3853 -20.3449 -20.3449 -20.2555 -20.2555 -20.2327 -20.2327 -20.2298 -20.2298 -6.5951 -6.5951 -6.5933 -6.5933 -6.3968 -6.3968 -6.2499 -6.2499 -5.8027 -5.8027 -5.7491 -5.7491 -5.5225 -5.5225 -5.0272 -5.0272 -4.8101 -4.8101 -4.7075 -4.7075 -4.6024 -4.6024 -4.3272 -4.3272 -4.2542 -4.2542 -4.1705 -4.1705 -3.8619 -3.8619 -3.7798 -3.7798 -3.6425 -3.6425 -3.6243 -3.6243 -3.3454 -3.3454 -3.2666 -3.2666 -3.1335 -3.1335 -2.9982 -2.9982 -2.7552 -2.7552 -2.7341 -2.7341 -2.6435 -2.6435 -2.2194 -2.2194 -2.0920 -2.0920 -2.0345 -2.0345 -1.9499 -1.9499 -1.9280 -1.9280 -1.8002 -1.8002 -1.5348 -1.5348 4.4756 4.4756 5.0145 5.0145 5.0348 5.0348 5.3736 5.3736 5.5503 5.5503 5.6926 5.6926 5.7747 5.7747 6.0873 6.0873 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 0.0000-0.5033 ( 6850 PWs) bands (ev): -20.5790 -20.5790 -20.5790 -20.5790 -20.3964 -20.3964 -20.3964 -20.3964 -20.3101 -20.3101 -20.3101 -20.3101 -20.2302 -20.2302 -20.2302 -20.2302 -6.5597 -6.5597 -6.5597 -6.5597 -6.2625 -6.2625 -6.2624 -6.2624 -5.7789 -5.7789 -5.7789 -5.7789 -5.5316 -5.5316 -5.5316 -5.5316 -4.7185 -4.7185 -4.7185 -4.7185 -4.3756 -4.3756 -4.3756 -4.3756 -4.0538 -4.0538 -4.0538 -4.0538 -3.8757 -3.8757 -3.8757 -3.8757 -3.6365 -3.6365 -3.6365 -3.6365 -3.3788 -3.3788 -3.3788 -3.3788 -2.9989 -2.9989 -2.9988 -2.9988 -2.7865 -2.7865 -2.7865 -2.7865 -2.4152 -2.4152 -2.4152 -2.4152 -2.0727 -2.0727 -2.0727 -2.0727 -1.9580 -1.9580 -1.9580 -1.9580 -1.6843 -1.6843 -1.6842 -1.6842 4.7112 4.7112 4.7112 4.7112 5.1781 5.1781 5.1781 5.1781 5.5725 5.5725 5.5725 5.5725 6.0340 6.0340 6.0341 6.0341 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 0.2509-0.0197 ( 6847 PWs) bands (ev): -20.6626 -20.6626 -20.5044 -20.5044 -20.4127 -20.4127 -20.3853 -20.3853 -20.3449 -20.3449 -20.2555 -20.2555 -20.2327 -20.2327 -20.2298 -20.2298 -6.5951 -6.5951 -6.5933 -6.5933 -6.3968 -6.3968 -6.2499 -6.2499 -5.8027 -5.8027 -5.7491 -5.7491 -5.5225 -5.5225 -5.0271 -5.0271 -4.8101 -4.8101 -4.7075 -4.7075 -4.6024 -4.6024 -4.3272 -4.3272 -4.2542 -4.2542 -4.1705 -4.1705 -3.8619 -3.8619 -3.7798 -3.7798 -3.6425 -3.6425 -3.6243 -3.6243 -3.3454 -3.3454 -3.2666 -3.2666 -3.1335 -3.1335 -2.9982 -2.9982 -2.7552 -2.7552 -2.7341 -2.7341 -2.6435 -2.6435 -2.2194 -2.2194 -2.0920 -2.0920 -2.0345 -2.0345 -1.9499 -1.9499 -1.9280 -1.9280 -1.8002 -1.8002 -1.5348 -1.5348 4.4756 4.4756 5.0145 5.0145 5.0348 5.0348 5.3736 5.3736 5.5503 5.5503 5.6926 5.6926 5.7747 5.7747 6.0873 6.0873 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 0.2509 0.2320 ( 6848 PWs) bands (ev): -20.6359 -20.6359 -20.5002 -20.5002 -20.4120 -20.4120 -20.3785 -20.3785 -20.3589 -20.3589 -20.2644 -20.2644 -20.2533 -20.2533 -20.2283 -20.2283 -6.5731 -6.5731 -6.5400 -6.5400 -6.3382 -6.3382 -6.2913 -6.2913 -5.7727 -5.7727 -5.6970 -5.6970 -5.4722 -5.4722 -5.3931 -5.3931 -4.9152 -4.9152 -4.7444 -4.7444 -4.6908 -4.6908 -4.0986 -4.0986 -4.0911 -4.0911 -3.9319 -3.9319 -3.8642 -3.8642 -3.7064 -3.7064 -3.7039 -3.7039 -3.5550 -3.5550 -3.4536 -3.4536 -3.3398 -3.3398 -3.0947 -3.0947 -3.0773 -3.0773 -2.8943 -2.8943 -2.7664 -2.7664 -2.5296 -2.5296 -2.2140 -2.2140 -2.0708 -2.0708 -2.0528 -2.0528 -1.9539 -1.9539 -1.9208 -1.9208 -1.7678 -1.7678 -1.6622 -1.6622 4.6490 4.6490 4.8202 4.8202 5.0361 5.0361 5.2764 5.2764 5.5708 5.5708 5.6871 5.6871 5.8458 5.8458 6.0989 6.0989 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 0.2509-0.5230 ( 6860 PWs) bands (ev): -20.5631 -20.5631 -20.5485 -20.5485 -20.4202 -20.4202 -20.3847 -20.3847 -20.3255 -20.3255 -20.3126 -20.3126 -20.2535 -20.2535 -20.2272 -20.2272 -6.5398 -6.5398 -6.4604 -6.4604 -6.3142 -6.3142 -6.1900 -6.1900 -5.9023 -5.9023 -5.7907 -5.7907 -5.6375 -5.6375 -5.3884 -5.3884 -4.8256 -4.8256 -4.6777 -4.6777 -4.6161 -4.6161 -4.1778 -4.1778 -4.0522 -4.0522 -3.9344 -3.9344 -3.8569 -3.8569 -3.7325 -3.7325 -3.7008 -3.7008 -3.5561 -3.5561 -3.3964 -3.3964 -3.3152 -3.3152 -3.0967 -3.0967 -3.0665 -3.0665 -2.9848 -2.9848 -2.8067 -2.8067 -2.3194 -2.3194 -2.2927 -2.2927 -2.1479 -2.1479 -2.0726 -2.0726 -1.9897 -1.9897 -1.9038 -1.9038 -1.7932 -1.7932 -1.6504 -1.6504 4.5147 4.5147 4.9888 4.9888 5.1269 5.1269 5.2222 5.2222 5.5844 5.5844 5.6746 5.6746 5.9631 5.9633 5.9975 5.9976 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 0.2509-0.2713 ( 6866 PWs) bands (ev): -20.6257 -20.6257 -20.5086 -20.5086 -20.4268 -20.4268 -20.3736 -20.3736 -20.3586 -20.3586 -20.2665 -20.2665 -20.2427 -20.2427 -20.2293 -20.2293 -6.5027 -6.5027 -6.4912 -6.4912 -6.4543 -6.4543 -6.1909 -6.1909 -5.9614 -5.9614 -5.8095 -5.8095 -5.6063 -5.6063 -4.9550 -4.9550 -4.7077 -4.7077 -4.6371 -4.6371 -4.5775 -4.5775 -4.4124 -4.4124 -4.4074 -4.4074 -4.1373 -4.1373 -3.8864 -3.8864 -3.7164 -3.7164 -3.6832 -3.6832 -3.4989 -3.4989 -3.2084 -3.2084 -3.2025 -3.2025 -3.1614 -3.1614 -3.1398 -3.1398 -2.8936 -2.8936 -2.7841 -2.7841 -2.4757 -2.4757 -2.2236 -2.2236 -2.0660 -2.0660 -2.0379 -2.0379 -1.9966 -1.9966 -1.9911 -1.9911 -1.8237 -1.8237 -1.5249 -1.5249 4.4002 4.4002 5.0748 5.0748 5.3111 5.3111 5.3627 5.3627 5.4015 5.4015 5.6783 5.6783 5.7279 5.7279 5.9327 5.9327 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 = 0.0000-0.5018 0.0393 ( 6850 PWs) bands (ev): -20.5790 -20.5790 -20.5790 -20.5790 -20.3964 -20.3964 -20.3964 -20.3964 -20.3101 -20.3101 -20.3101 -20.3101 -20.2302 -20.2302 -20.2302 -20.2302 -6.5597 -6.5597 -6.5597 -6.5597 -6.2625 -6.2625 -6.2625 -6.2625 -5.7789 -5.7789 -5.7789 -5.7789 -5.5316 -5.5316 -5.5316 -5.5316 -4.7185 -4.7185 -4.7185 -4.7185 -4.3756 -4.3756 -4.3756 -4.3756 -4.0538 -4.0538 -4.0538 -4.0538 -3.8757 -3.8757 -3.8757 -3.8757 -3.6365 -3.6365 -3.6365 -3.6365 -3.3788 -3.3788 -3.3788 -3.3788 -2.9989 -2.9989 -2.9988 -2.9988 -2.7865 -2.7865 -2.7865 -2.7865 -2.4152 -2.4152 -2.4152 -2.4152 -2.0727 -2.0727 -2.0727 -2.0727 -1.9580 -1.9580 -1.9580 -1.9580 -1.6843 -1.6843 -1.6843 -1.6843 4.7112 4.7112 4.7112 4.7112 5.1781 5.1781 5.1781 5.1781 5.5725 5.5725 5.5725 5.5725 6.0340 6.0340 6.0340 6.0341 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 = 0.0000-0.5018 0.2910 ( 6860 PWs) bands (ev): -20.5631 -20.5631 -20.5485 -20.5485 -20.4202 -20.4202 -20.3847 -20.3847 -20.3255 -20.3255 -20.3126 -20.3126 -20.2535 -20.2535 -20.2272 -20.2272 -6.5398 -6.5398 -6.4604 -6.4604 -6.3142 -6.3142 -6.1900 -6.1900 -5.9023 -5.9023 -5.7907 -5.7907 -5.6375 -5.6375 -5.3884 -5.3884 -4.8256 -4.8256 -4.6777 -4.6777 -4.6161 -4.6161 -4.1778 -4.1778 -4.0522 -4.0522 -3.9344 -3.9344 -3.8569 -3.8569 -3.7325 -3.7325 -3.7008 -3.7008 -3.5561 -3.5561 -3.3964 -3.3964 -3.3152 -3.3152 -3.0967 -3.0967 -3.0665 -3.0665 -2.9848 -2.9848 -2.8067 -2.8067 -2.3194 -2.3194 -2.2927 -2.2927 -2.1479 -2.1479 -2.0726 -2.0726 -1.9897 -1.9897 -1.9038 -1.9038 -1.7932 -1.7932 -1.6504 -1.6504 4.5147 4.5147 4.9888 4.9888 5.1269 5.1269 5.2222 5.2222 5.5844 5.5844 5.6746 5.6746 5.9631 5.9631 5.9975 5.9976 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 = 0.0000-0.5018-0.4640 ( 6848 PWs) bands (ev): -20.5309 -20.5309 -20.5135 -20.5135 -20.4572 -20.4572 -20.3868 -20.3868 -20.3280 -20.3280 -20.3017 -20.3017 -20.2949 -20.2949 -20.2258 -20.2258 -6.5479 -6.5479 -6.3009 -6.3009 -6.2284 -6.2284 -6.2174 -6.2174 -6.0718 -6.0718 -5.8379 -5.8379 -5.5623 -5.5623 -5.4273 -5.4273 -4.9601 -4.9601 -4.7815 -4.7815 -4.5288 -4.5288 -3.9870 -3.9870 -3.9262 -3.9262 -3.8916 -3.8916 -3.8617 -3.8617 -3.7499 -3.7499 -3.7412 -3.7412 -3.4380 -3.4380 -3.4334 -3.4334 -3.2673 -3.2673 -3.2555 -3.2555 -3.1596 -3.1596 -3.0461 -3.0461 -2.8335 -2.8335 -2.2576 -2.2576 -2.2233 -2.2233 -2.2102 -2.2102 -2.0209 -2.0209 -2.0019 -2.0019 -1.9603 -1.9603 -1.8036 -1.8036 -1.6698 -1.6698 4.4345 4.4345 5.0644 5.0644 5.2743 5.2743 5.3077 5.3077 5.4502 5.4502 5.6859 5.6859 5.9461 5.9461 5.9544 5.9544 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 = 0.2500-0.0213-0.0197 ( 6847 PWs) bands (ev): -20.6626 -20.6626 -20.5044 -20.5044 -20.4127 -20.4127 -20.3853 -20.3853 -20.3449 -20.3449 -20.2555 -20.2555 -20.2327 -20.2327 -20.2298 -20.2298 -6.5951 -6.5951 -6.5933 -6.5933 -6.3968 -6.3968 -6.2499 -6.2499 -5.8027 -5.8027 -5.7491 -5.7491 -5.5225 -5.5225 -5.0272 -5.0272 -4.8101 -4.8101 -4.7075 -4.7075 -4.6024 -4.6024 -4.3272 -4.3272 -4.2542 -4.2542 -4.1705 -4.1705 -3.8620 -3.8620 -3.7798 -3.7798 -3.6425 -3.6425 -3.6243 -3.6243 -3.3454 -3.3454 -3.2666 -3.2666 -3.1335 -3.1335 -2.9982 -2.9982 -2.7552 -2.7552 -2.7341 -2.7341 -2.6435 -2.6435 -2.2194 -2.2194 -2.0920 -2.0920 -2.0345 -2.0345 -1.9499 -1.9499 -1.9280 -1.9280 -1.8002 -1.8002 -1.5348 -1.5348 4.4756 4.4756 5.0145 5.0145 5.0348 5.0349 5.3736 5.3736 5.5503 5.5503 5.6926 5.6926 5.7747 5.7747 6.0873 6.0873 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 = 0.2500-0.0213 0.2320 ( 6848 PWs) bands (ev): -20.6359 -20.6359 -20.5002 -20.5002 -20.4120 -20.4120 -20.3785 -20.3785 -20.3589 -20.3589 -20.2644 -20.2644 -20.2533 -20.2533 -20.2283 -20.2283 -6.5731 -6.5731 -6.5400 -6.5400 -6.3382 -6.3382 -6.2913 -6.2913 -5.7727 -5.7727 -5.6969 -5.6969 -5.4722 -5.4722 -5.3931 -5.3931 -4.9152 -4.9152 -4.7444 -4.7444 -4.6908 -4.6908 -4.0986 -4.0986 -4.0911 -4.0911 -3.9319 -3.9319 -3.8642 -3.8642 -3.7064 -3.7064 -3.7039 -3.7039 -3.5550 -3.5550 -3.4536 -3.4536 -3.3398 -3.3398 -3.0947 -3.0947 -3.0773 -3.0773 -2.8942 -2.8942 -2.7664 -2.7664 -2.5296 -2.5296 -2.2140 -2.2140 -2.0708 -2.0708 -2.0528 -2.0528 -1.9539 -1.9539 -1.9208 -1.9208 -1.7678 -1.7678 -1.6622 -1.6622 4.6490 4.6490 4.8202 4.8202 5.0361 5.0361 5.2764 5.2764 5.5708 5.5708 5.6871 5.6871 5.8458 5.8458 6.0989 6.0989 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 = 0.2500-0.0213-0.5230 ( 6860 PWs) bands (ev): -20.5631 -20.5631 -20.5485 -20.5485 -20.4202 -20.4202 -20.3847 -20.3847 -20.3255 -20.3255 -20.3126 -20.3126 -20.2536 -20.2536 -20.2272 -20.2272 -6.5398 -6.5398 -6.4604 -6.4604 -6.3142 -6.3142 -6.1900 -6.1900 -5.9023 -5.9023 -5.7907 -5.7907 -5.6375 -5.6375 -5.3884 -5.3884 -4.8256 -4.8256 -4.6777 -4.6777 -4.6161 -4.6161 -4.1778 -4.1778 -4.0522 -4.0522 -3.9344 -3.9344 -3.8569 -3.8569 -3.7325 -3.7325 -3.7008 -3.7008 -3.5561 -3.5561 -3.3964 -3.3964 -3.3152 -3.3152 -3.0967 -3.0967 -3.0665 -3.0665 -2.9848 -2.9848 -2.8067 -2.8067 -2.3194 -2.3194 -2.2927 -2.2927 -2.1479 -2.1479 -2.0726 -2.0726 -1.9898 -1.9898 -1.9038 -1.9038 -1.7932 -1.7932 -1.6504 -1.6504 4.5147 4.5147 4.9888 4.9888 5.1269 5.1269 5.2222 5.2222 5.5844 5.5844 5.6746 5.6746 5.9631 5.9631 5.9975 5.9975 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 = 0.2500-0.0213-0.2713 ( 6866 PWs) bands (ev): -20.6257 -20.6257 -20.5086 -20.5086 -20.4268 -20.4268 -20.3736 -20.3736 -20.3586 -20.3586 -20.2665 -20.2665 -20.2427 -20.2427 -20.2293 -20.2293 -6.5027 -6.5027 -6.4912 -6.4912 -6.4543 -6.4543 -6.1909 -6.1909 -5.9614 -5.9614 -5.8095 -5.8095 -5.6063 -5.6063 -4.9550 -4.9550 -4.7077 -4.7077 -4.6371 -4.6371 -4.5775 -4.5775 -4.4124 -4.4124 -4.4074 -4.4074 -4.1373 -4.1373 -3.8864 -3.8864 -3.7164 -3.7164 -3.6832 -3.6832 -3.4989 -3.4989 -3.2084 -3.2084 -3.2025 -3.2025 -3.1614 -3.1614 -3.1398 -3.1398 -2.8936 -2.8936 -2.7841 -2.7841 -2.4757 -2.4757 -2.2236 -2.2236 -2.0660 -2.0660 -2.0379 -2.0379 -1.9966 -1.9966 -1.9911 -1.9911 -1.8237 -1.8237 -1.5249 -1.5249 4.4002 4.4002 5.0748 5.0748 5.3111 5.3111 5.3627 5.3627 5.4015 5.4015 5.6783 5.6783 5.7279 5.7279 5.9327 5.9327 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 0.2296-0.0393 ( 6848 PWs) bands (ev): -20.6359 -20.6359 -20.5002 -20.5002 -20.4120 -20.4120 -20.3785 -20.3785 -20.3589 -20.3589 -20.2644 -20.2644 -20.2533 -20.2533 -20.2283 -20.2283 -6.5731 -6.5731 -6.5400 -6.5400 -6.3382 -6.3382 -6.2913 -6.2913 -5.7727 -5.7727 -5.6970 -5.6970 -5.4722 -5.4722 -5.3931 -5.3931 -4.9152 -4.9152 -4.7444 -4.7444 -4.6908 -4.6908 -4.0986 -4.0986 -4.0911 -4.0911 -3.9319 -3.9319 -3.8642 -3.8642 -3.7064 -3.7064 -3.7039 -3.7039 -3.5550 -3.5550 -3.4536 -3.4536 -3.3398 -3.3398 -3.0947 -3.0947 -3.0773 -3.0773 -2.8942 -2.8942 -2.7664 -2.7664 -2.5296 -2.5296 -2.2140 -2.2140 -2.0708 -2.0708 -2.0528 -2.0528 -1.9539 -1.9539 -1.9208 -1.9208 -1.7678 -1.7678 -1.6622 -1.6622 4.6490 4.6490 4.8202 4.8202 5.0361 5.0361 5.2764 5.2764 5.5708 5.5708 5.6871 5.6871 5.8458 5.8458 6.0989 6.0989 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 0.2296 0.2123 ( 6810 PWs) bands (ev): -20.6159 -20.6159 -20.4940 -20.4940 -20.3848 -20.3848 -20.3848 -20.3848 -20.3651 -20.3651 -20.2671 -20.2671 -20.2617 -20.2617 -20.2617 -20.2617 -6.4762 -6.4762 -6.4762 -6.4762 -6.4376 -6.4376 -6.2976 -6.2976 -5.6863 -5.6863 -5.6645 -5.6645 -5.6645 -5.6645 -5.3556 -5.3556 -4.8632 -4.8632 -4.8614 -4.8614 -4.8278 -4.8278 -3.9772 -3.9772 -3.9727 -3.9727 -3.7249 -3.7249 -3.7210 -3.7210 -3.7114 -3.7114 -3.7016 -3.7016 -3.5384 -3.5384 -3.5059 -3.5059 -3.5049 -3.5049 -3.1214 -3.1214 -3.1200 -3.1200 -2.9321 -2.9321 -2.9225 -2.9225 -2.4129 -2.4129 -2.1160 -2.1160 -2.0866 -2.0866 -2.0846 -2.0846 -1.9389 -1.9389 -1.9380 -1.9380 -1.8594 -1.8594 -1.7015 -1.7015 4.8084 4.8084 4.8125 4.8125 4.9320 4.9320 5.4236 5.4236 5.4309 5.4309 5.6549 5.6549 5.6573 5.6573 6.1845 6.1865 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 0.2296-0.5427 ( 6847 PWs) bands (ev): -20.5517 -20.5517 -20.5263 -20.5263 -20.3999 -20.3999 -20.3898 -20.3898 -20.3289 -20.3289 -20.3181 -20.3181 -20.2744 -20.2744 -20.2498 -20.2498 -6.4988 -6.4988 -6.3563 -6.3563 -6.3425 -6.3425 -6.1735 -6.1735 -6.0371 -6.0371 -5.7554 -5.7554 -5.7329 -5.7329 -5.3235 -5.3235 -4.8736 -4.8736 -4.6521 -4.6521 -4.5830 -4.5830 -4.0887 -4.0887 -4.0312 -4.0312 -3.9443 -3.9443 -3.7841 -3.7841 -3.7402 -3.7402 -3.5802 -3.5802 -3.5630 -3.5630 -3.4428 -3.4428 -3.3370 -3.3370 -3.1498 -3.1498 -3.1124 -3.1124 -3.0406 -3.0406 -2.9912 -2.9912 -2.1942 -2.1942 -2.1924 -2.1924 -2.1323 -2.1323 -2.0756 -2.0756 -2.0345 -2.0345 -1.9349 -1.9349 -1.8794 -1.8794 -1.6288 -1.6288 4.5650 4.5650 5.0998 5.0998 5.2047 5.2047 5.2118 5.2118 5.4908 5.4908 5.5560 5.5560 5.6778 5.6778 5.9133 5.9134 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 0.2296-0.2910 ( 6864 PWs) bands (ev): -20.5967 -20.5967 -20.5040 -20.5040 -20.4063 -20.4063 -20.3903 -20.3903 -20.3709 -20.3709 -20.2697 -20.2697 -20.2602 -20.2602 -20.2374 -20.2374 -6.5067 -6.5067 -6.4684 -6.4684 -6.3375 -6.3375 -6.1712 -6.1712 -5.9716 -5.9716 -5.8477 -5.8477 -5.6575 -5.6575 -5.2688 -5.2688 -4.6094 -4.6094 -4.5840 -4.5840 -4.4692 -4.4692 -4.4566 -4.4566 -4.2522 -4.2522 -4.0459 -4.0459 -3.9069 -3.9069 -3.7819 -3.7819 -3.6500 -3.6500 -3.4028 -3.4028 -3.3303 -3.3303 -3.1938 -3.1938 -3.1752 -3.1752 -3.1123 -3.1123 -2.9742 -2.9742 -2.9372 -2.9372 -2.3694 -2.3694 -2.2128 -2.2128 -2.0797 -2.0797 -2.0531 -2.0531 -1.9728 -1.9728 -1.9629 -1.9629 -1.8479 -1.8479 -1.5703 -1.5703 4.5051 4.5051 5.0024 5.0024 5.2306 5.2306 5.3372 5.3372 5.5030 5.5030 5.5599 5.5599 5.7103 5.7103 5.8975 5.8975 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 = 0.2500-0.5231 0.0197 ( 6860 PWs) bands (ev): -20.5631 -20.5631 -20.5485 -20.5485 -20.4202 -20.4202 -20.3847 -20.3847 -20.3255 -20.3255 -20.3125 -20.3125 -20.2536 -20.2536 -20.2272 -20.2272 -6.5398 -6.5398 -6.4604 -6.4604 -6.3142 -6.3142 -6.1900 -6.1900 -5.9023 -5.9023 -5.7907 -5.7907 -5.6375 -5.6375 -5.3884 -5.3884 -4.8256 -4.8256 -4.6777 -4.6777 -4.6161 -4.6161 -4.1778 -4.1778 -4.0522 -4.0522 -3.9344 -3.9344 -3.8569 -3.8569 -3.7325 -3.7325 -3.7008 -3.7008 -3.5561 -3.5561 -3.3964 -3.3964 -3.3152 -3.3152 -3.0967 -3.0967 -3.0665 -3.0665 -2.9848 -2.9848 -2.8067 -2.8067 -2.3194 -2.3194 -2.2927 -2.2927 -2.1479 -2.1479 -2.0726 -2.0726 -1.9898 -1.9898 -1.9038 -1.9038 -1.7932 -1.7932 -1.6504 -1.6504 4.5147 4.5147 4.9888 4.9888 5.1269 5.1269 5.2222 5.2222 5.5844 5.5844 5.6746 5.6746 5.9631 5.9631 5.9975 5.9976 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 = 0.2500-0.5231 0.2713 ( 6847 PWs) bands (ev): -20.5517 -20.5517 -20.5263 -20.5263 -20.3999 -20.3999 -20.3898 -20.3898 -20.3289 -20.3289 -20.3181 -20.3181 -20.2744 -20.2744 -20.2498 -20.2498 -6.4988 -6.4988 -6.3563 -6.3563 -6.3425 -6.3425 -6.1735 -6.1735 -6.0371 -6.0371 -5.7554 -5.7554 -5.7329 -5.7329 -5.3235 -5.3235 -4.8736 -4.8736 -4.6521 -4.6521 -4.5830 -4.5830 -4.0887 -4.0887 -4.0312 -4.0312 -3.9443 -3.9443 -3.7841 -3.7841 -3.7402 -3.7402 -3.5802 -3.5802 -3.5630 -3.5630 -3.4428 -3.4428 -3.3370 -3.3370 -3.1498 -3.1498 -3.1124 -3.1124 -3.0406 -3.0406 -2.9912 -2.9912 -2.1942 -2.1942 -2.1924 -2.1924 -2.1323 -2.1323 -2.0756 -2.0756 -2.0345 -2.0345 -1.9349 -1.9349 -1.8794 -1.8794 -1.6288 -1.6288 4.5650 4.5650 5.0998 5.0998 5.2047 5.2047 5.2118 5.2118 5.4908 5.4908 5.5560 5.5560 5.6778 5.6778 5.9133 5.9133 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 = 0.2500-0.5231-0.4837 ( 6857 PWs) bands (ev): -20.5179 -20.5179 -20.5021 -20.5021 -20.4256 -20.4256 -20.3717 -20.3717 -20.3452 -20.3452 -20.3173 -20.3173 -20.3045 -20.3045 -20.2585 -20.2585 -6.5077 -6.5077 -6.3173 -6.3173 -6.1666 -6.1666 -6.1587 -6.1587 -6.0381 -6.0381 -5.8749 -5.8749 -5.7534 -5.7534 -5.5995 -5.5995 -4.6889 -4.6889 -4.5687 -4.5687 -4.4192 -4.4192 -4.1267 -4.1267 -4.1188 -4.1188 -3.8373 -3.8373 -3.7563 -3.7563 -3.7403 -3.7403 -3.7031 -3.7031 -3.4728 -3.4728 -3.4471 -3.4471 -3.3019 -3.3019 -3.2684 -3.2684 -3.1543 -3.1543 -3.1526 -3.1526 -3.0628 -3.0628 -2.1754 -2.1754 -2.1646 -2.1646 -2.1214 -2.1214 -2.1046 -2.1046 -2.0167 -2.0167 -1.8897 -1.8897 -1.8417 -1.8417 -1.6629 -1.6629 4.6323 4.6323 5.0919 5.0919 5.2608 5.2608 5.2825 5.2825 5.4448 5.4448 5.5376 5.5376 5.5823 5.5823 5.8182 5.8185 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 = 0.2500-0.5231-0.2320 ( 6876 PWs) bands (ev): -20.5327 -20.5327 -20.5327 -20.5327 -20.4054 -20.4054 -20.4054 -20.4054 -20.3305 -20.3305 -20.3305 -20.3305 -20.2509 -20.2509 -20.2509 -20.2509 -6.4849 -6.4849 -6.4849 -6.4849 -6.1640 -6.1640 -6.1639 -6.1639 -5.8885 -5.8885 -5.8883 -5.8883 -5.6672 -5.6672 -5.6668 -5.6668 -4.5652 -4.5652 -4.5629 -4.5629 -4.4045 -4.4045 -4.4042 -4.4042 -4.0567 -4.0567 -4.0534 -4.0534 -3.7957 -3.7957 -3.7943 -3.7943 -3.6096 -3.6096 -3.6089 -3.6089 -3.2720 -3.2720 -3.2717 -3.2717 -3.1542 -3.1542 -3.1523 -3.1523 -3.0199 -3.0199 -3.0175 -3.0175 -2.2407 -2.2407 -2.2403 -2.2403 -2.1348 -2.1348 -2.1347 -2.1347 -1.9325 -1.9325 -1.9324 -1.9324 -1.7146 -1.7146 -1.7145 -1.7145 4.7372 4.7372 4.7373 4.7373 5.2642 5.2642 5.2668 5.2668 5.5756 5.5756 5.5783 5.5783 5.7944 5.7944 5.7953 5.7953 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 = 0.2500-0.2722 0.0000 ( 6866 PWs) bands (ev): -20.6257 -20.6257 -20.5086 -20.5086 -20.4268 -20.4268 -20.3736 -20.3736 -20.3586 -20.3586 -20.2665 -20.2665 -20.2427 -20.2427 -20.2293 -20.2293 -6.5027 -6.5027 -6.4912 -6.4912 -6.4543 -6.4543 -6.1909 -6.1909 -5.9614 -5.9614 -5.8095 -5.8095 -5.6063 -5.6063 -4.9550 -4.9550 -4.7077 -4.7077 -4.6371 -4.6371 -4.5775 -4.5775 -4.4124 -4.4124 -4.4074 -4.4074 -4.1373 -4.1373 -3.8864 -3.8864 -3.7164 -3.7164 -3.6832 -3.6832 -3.4989 -3.4989 -3.2084 -3.2084 -3.2025 -3.2025 -3.1614 -3.1614 -3.1398 -3.1398 -2.8936 -2.8936 -2.7841 -2.7841 -2.4757 -2.4757 -2.2236 -2.2236 -2.0660 -2.0660 -2.0379 -2.0379 -1.9966 -1.9966 -1.9911 -1.9911 -1.8237 -1.8237 -1.5249 -1.5249 4.4002 4.4002 5.0748 5.0748 5.3111 5.3111 5.3627 5.3627 5.4015 5.4015 5.6783 5.6783 5.7279 5.7279 5.9327 5.9327 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 = 0.2500-0.2722 0.2517 ( 6864 PWs) bands (ev): -20.5967 -20.5967 -20.5040 -20.5040 -20.4063 -20.4063 -20.3903 -20.3903 -20.3709 -20.3709 -20.2697 -20.2697 -20.2602 -20.2602 -20.2374 -20.2374 -6.5067 -6.5067 -6.4684 -6.4684 -6.3375 -6.3375 -6.1712 -6.1712 -5.9716 -5.9716 -5.8477 -5.8477 -5.6575 -5.6575 -5.2688 -5.2688 -4.6094 -4.6094 -4.5840 -4.5840 -4.4692 -4.4692 -4.4566 -4.4566 -4.2522 -4.2522 -4.0459 -4.0459 -3.9069 -3.9069 -3.7819 -3.7819 -3.6500 -3.6500 -3.4028 -3.4028 -3.3303 -3.3303 -3.1938 -3.1938 -3.1752 -3.1752 -3.1123 -3.1123 -2.9742 -2.9742 -2.9372 -2.9372 -2.3694 -2.3694 -2.2128 -2.2128 -2.0797 -2.0797 -2.0531 -2.0531 -1.9728 -1.9728 -1.9629 -1.9629 -1.8479 -1.8479 -1.5703 -1.5703 4.5051 4.5051 5.0024 5.0024 5.2306 5.2306 5.3372 5.3372 5.5030 5.5030 5.5599 5.5599 5.7103 5.7103 5.8975 5.8975 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 = 0.2500-0.2722-0.5033 ( 6876 PWs) bands (ev): -20.5327 -20.5327 -20.5327 -20.5327 -20.4054 -20.4054 -20.4054 -20.4054 -20.3305 -20.3305 -20.3305 -20.3305 -20.2509 -20.2509 -20.2509 -20.2509 -6.4849 -6.4849 -6.4849 -6.4849 -6.1640 -6.1640 -6.1639 -6.1639 -5.8885 -5.8885 -5.8883 -5.8883 -5.6672 -5.6672 -5.6668 -5.6668 -4.5652 -4.5652 -4.5629 -4.5629 -4.4045 -4.4045 -4.4042 -4.4042 -4.0567 -4.0567 -4.0534 -4.0534 -3.7957 -3.7957 -3.7943 -3.7943 -3.6096 -3.6096 -3.6089 -3.6089 -3.2720 -3.2720 -3.2717 -3.2717 -3.1542 -3.1542 -3.1523 -3.1523 -3.0199 -3.0199 -3.0175 -3.0175 -2.2407 -2.2407 -2.2403 -2.2403 -2.1348 -2.1348 -2.1348 -2.1348 -1.9325 -1.9325 -1.9324 -1.9324 -1.7146 -1.7146 -1.7145 -1.7145 4.7372 4.7372 4.7373 4.7373 5.2642 5.2642 5.2668 5.2668 5.5756 5.5756 5.5783 5.5783 5.7944 5.7945 5.7953 5.7953 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 = 0.2500-0.2722-0.2517 ( 6864 PWs) bands (ev): -20.5967 -20.5967 -20.5040 -20.5040 -20.4063 -20.4063 -20.3903 -20.3903 -20.3709 -20.3709 -20.2696 -20.2696 -20.2602 -20.2602 -20.2374 -20.2374 -6.5067 -6.5067 -6.4684 -6.4684 -6.3375 -6.3375 -6.1712 -6.1712 -5.9716 -5.9716 -5.8477 -5.8477 -5.6575 -5.6575 -5.2688 -5.2688 -4.6094 -4.6094 -4.5840 -4.5840 -4.4692 -4.4692 -4.4566 -4.4566 -4.2522 -4.2522 -4.0459 -4.0459 -3.9069 -3.9069 -3.7819 -3.7819 -3.6500 -3.6500 -3.4028 -3.4028 -3.3303 -3.3303 -3.1938 -3.1938 -3.1752 -3.1752 -3.1123 -3.1123 -2.9742 -2.9742 -2.9372 -2.9372 -2.3694 -2.3694 -2.2128 -2.2128 -2.0797 -2.0797 -2.0531 -2.0531 -1.9728 -1.9728 -1.9629 -1.9629 -1.8479 -1.8479 -1.5703 -1.5703 4.5051 4.5051 5.0024 5.0024 5.2306 5.2306 5.3372 5.3372 5.5030 5.5030 5.5599 5.5599 5.7103 5.7103 5.8975 5.8975 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 0.0426 0.0393 ( 6850 PWs) bands (ev): -20.5790 -20.5790 -20.5790 -20.5790 -20.3964 -20.3964 -20.3964 -20.3964 -20.3101 -20.3101 -20.3101 -20.3101 -20.2302 -20.2302 -20.2302 -20.2302 -6.5597 -6.5597 -6.5597 -6.5597 -6.2625 -6.2625 -6.2624 -6.2624 -5.7789 -5.7789 -5.7789 -5.7789 -5.5316 -5.5316 -5.5316 -5.5316 -4.7185 -4.7185 -4.7185 -4.7185 -4.3756 -4.3756 -4.3756 -4.3756 -4.0538 -4.0538 -4.0538 -4.0538 -3.8757 -3.8757 -3.8757 -3.8757 -3.6365 -3.6365 -3.6365 -3.6365 -3.3788 -3.3788 -3.3788 -3.3788 -2.9989 -2.9989 -2.9988 -2.9988 -2.7865 -2.7865 -2.7865 -2.7865 -2.4152 -2.4152 -2.4152 -2.4152 -2.0727 -2.0727 -2.0727 -2.0727 -1.9580 -1.9580 -1.9580 -1.9580 -1.6843 -1.6843 -1.6842 -1.6842 4.7112 4.7112 4.7112 4.7112 5.1781 5.1781 5.1782 5.1782 5.5725 5.5725 5.5725 5.5725 6.0340 6.0340 6.0341 6.0341 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 0.0426 0.2910 ( 6860 PWs) bands (ev): -20.5631 -20.5631 -20.5485 -20.5485 -20.4202 -20.4202 -20.3847 -20.3847 -20.3255 -20.3255 -20.3126 -20.3126 -20.2535 -20.2535 -20.2272 -20.2272 -6.5398 -6.5398 -6.4604 -6.4604 -6.3142 -6.3142 -6.1900 -6.1900 -5.9023 -5.9023 -5.7907 -5.7907 -5.6375 -5.6375 -5.3885 -5.3885 -4.8256 -4.8256 -4.6777 -4.6777 -4.6161 -4.6161 -4.1778 -4.1778 -4.0522 -4.0522 -3.9344 -3.9344 -3.8569 -3.8569 -3.7325 -3.7325 -3.7008 -3.7008 -3.5561 -3.5561 -3.3964 -3.3964 -3.3152 -3.3152 -3.0967 -3.0967 -3.0665 -3.0665 -2.9848 -2.9848 -2.8067 -2.8067 -2.3194 -2.3194 -2.2927 -2.2927 -2.1479 -2.1479 -2.0726 -2.0726 -1.9898 -1.9898 -1.9038 -1.9038 -1.7932 -1.7932 -1.6504 -1.6504 4.5147 4.5147 4.9888 4.9888 5.1269 5.1269 5.2222 5.2222 5.5844 5.5844 5.6746 5.6746 5.9631 5.9631 5.9975 5.9976 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 0.0426-0.4640 ( 6848 PWs) bands (ev): -20.5309 -20.5309 -20.5135 -20.5135 -20.4572 -20.4572 -20.3868 -20.3868 -20.3280 -20.3280 -20.3017 -20.3017 -20.2949 -20.2949 -20.2258 -20.2258 -6.5479 -6.5479 -6.3009 -6.3009 -6.2284 -6.2284 -6.2174 -6.2174 -6.0718 -6.0718 -5.8379 -5.8379 -5.5623 -5.5623 -5.4273 -5.4273 -4.9601 -4.9601 -4.7815 -4.7815 -4.5288 -4.5288 -3.9870 -3.9870 -3.9262 -3.9262 -3.8916 -3.8916 -3.8617 -3.8617 -3.7499 -3.7499 -3.7412 -3.7412 -3.4380 -3.4380 -3.4334 -3.4334 -3.2673 -3.2673 -3.2555 -3.2555 -3.1596 -3.1596 -3.0461 -3.0461 -2.8335 -2.8335 -2.2576 -2.2576 -2.2233 -2.2233 -2.2102 -2.2102 -2.0209 -2.0209 -2.0019 -2.0019 -1.9603 -1.9603 -1.8036 -1.8036 -1.6698 -1.6698 4.4345 4.4345 5.0644 5.0644 5.2742 5.2742 5.3077 5.3077 5.4503 5.4503 5.6859 5.6859 5.9461 5.9461 5.9544 5.9545 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 0.2935 0.0197 ( 6860 PWs) bands (ev): -20.5631 -20.5631 -20.5485 -20.5485 -20.4202 -20.4202 -20.3847 -20.3847 -20.3255 -20.3255 -20.3126 -20.3126 -20.2535 -20.2535 -20.2272 -20.2272 -6.5398 -6.5398 -6.4604 -6.4604 -6.3142 -6.3142 -6.1900 -6.1900 -5.9023 -5.9023 -5.7907 -5.7907 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1.0000 1.0000 1.0000 1.0000 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 0.2935 0.2713 ( 6847 PWs) bands (ev): -20.5517 -20.5517 -20.5263 -20.5263 -20.3999 -20.3999 -20.3898 -20.3898 -20.3289 -20.3289 -20.3181 -20.3181 -20.2744 -20.2744 -20.2498 -20.2498 -6.4988 -6.4988 -6.3563 -6.3563 -6.3425 -6.3425 -6.1735 -6.1735 -6.0371 -6.0371 -5.7554 -5.7554 -5.7329 -5.7329 -5.3235 -5.3235 -4.8736 -4.8736 -4.6521 -4.6521 -4.5830 -4.5830 -4.0887 -4.0887 -4.0312 -4.0312 -3.9443 -3.9443 -3.7841 -3.7841 -3.7402 -3.7402 -3.5802 -3.5802 -3.5630 -3.5630 -3.4428 -3.4428 -3.3370 -3.3370 -3.1498 -3.1498 -3.1124 -3.1124 -3.0406 -3.0406 -2.9912 -2.9912 -2.1942 -2.1942 -2.1924 -2.1924 -2.1323 -2.1323 -2.0756 -2.0756 -2.0345 -2.0345 -1.9349 -1.9349 -1.8794 -1.8794 -1.6288 -1.6288 4.5650 4.5650 5.0998 5.0998 5.2047 5.2047 5.2118 5.2118 5.4908 5.4908 5.5560 5.5560 5.6778 5.6778 5.9133 5.9134 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 0.2935-0.4837 ( 6857 PWs) bands (ev): -20.5179 -20.5179 -20.5021 -20.5021 -20.4256 -20.4256 -20.3717 -20.3717 -20.3452 -20.3452 -20.3173 -20.3173 -20.3045 -20.3045 -20.2585 -20.2585 -6.5077 -6.5077 -6.3173 -6.3173 -6.1666 -6.1666 -6.1587 -6.1587 -6.0381 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5.2668 5.5756 5.5756 5.5783 5.5783 5.7944 5.7945 5.7953 5.7953 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 =-0.5000-0.4593 0.0787 ( 6848 PWs) bands (ev): -20.5309 -20.5309 -20.5135 -20.5135 -20.4572 -20.4572 -20.3868 -20.3868 -20.3280 -20.3280 -20.3017 -20.3017 -20.2949 -20.2949 -20.2258 -20.2258 -6.5479 -6.5479 -6.3009 -6.3009 -6.2284 -6.2284 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4593 0.3304 ( 6857 PWs) bands (ev): -20.5179 -20.5179 -20.5021 -20.5021 -20.4256 -20.4256 -20.3717 -20.3717 -20.3452 -20.3452 -20.3173 -20.3173 -20.3045 -20.3045 -20.2585 -20.2585 -6.5077 -6.5077 -6.3173 -6.3173 -6.1666 -6.1666 -6.1587 -6.1587 -6.0381 -6.0381 -5.8749 -5.8749 -5.7534 -5.7534 -5.5995 -5.5995 -4.6889 -4.6889 -4.5687 -4.5687 -4.4192 -4.4192 -4.1267 -4.1267 -4.1188 -4.1188 -3.8373 -3.8373 -3.7563 -3.7563 -3.7403 -3.7403 -3.7031 -3.7031 -3.4728 -3.4728 -3.4471 -3.4471 -3.3019 -3.3019 -3.2684 -3.2684 -3.1543 -3.1543 -3.1526 -3.1526 -3.0628 -3.0628 -2.1754 -2.1754 -2.1646 -2.1646 -2.1214 -2.1214 -2.1046 -2.1046 -2.0167 -2.0167 -1.8897 -1.8897 -1.8417 -1.8417 -1.6629 -1.6629 4.6323 4.6323 5.0919 5.0919 5.2608 5.2608 5.2825 5.2825 5.4448 5.4448 5.5376 5.5376 5.5823 5.5823 5.8181 5.8181 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 =-0.5000-0.4593-0.4247 ( 6872 PWs) bands (ev): -20.4954 -20.4954 -20.4954 -20.4954 -20.3676 -20.3676 -20.3676 -20.3676 -20.3301 -20.3301 -20.3301 -20.3301 -20.3301 -20.3301 -20.3301 -20.3301 -6.4118 -6.4118 -6.4118 -6.4118 -6.0067 -6.0067 -6.0067 -6.0067 -6.0067 -6.0067 -6.0067 -6.0067 -5.8481 -5.8481 -5.8481 -5.8481 -4.3391 -4.3391 -4.3391 -4.3391 -4.3372 -4.3372 -4.3372 -4.3372 -4.0925 -4.0925 -4.0925 -4.0925 -3.6676 -3.6676 -3.6676 -3.6676 -3.4735 -3.4735 -3.4734 -3.4734 -3.4661 -3.4661 -3.4661 -3.4661 -3.2769 -3.2769 -3.2769 -3.2769 -3.2748 -3.2748 -3.2748 -3.2748 -2.1004 -2.1004 -2.1004 -2.1004 -2.0453 -2.0453 -2.0453 -2.0453 -2.0438 -2.0438 -2.0438 -2.0438 -1.7203 -1.7203 -1.7203 -1.7203 5.0889 5.0889 5.0889 5.0889 5.0935 5.0935 5.0935 5.0935 5.5385 5.5385 5.5385 5.5385 5.5449 5.5449 5.5449 5.5449 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 -0.5208 ev ! total energy = -327.10561404 Ry Harris-Foulkes estimate = -327.10561404 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.51613843 Ry hartree contribution = 95.81906507 Ry xc contribution = -89.53375779 Ry ewald contribution = -203.87478289 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file N2.save init_run : 8.17s CPU 8.31s WALL ( 1 calls) electrons : 138.88s CPU 140.25s WALL ( 1 calls) Called by init_run: wfcinit : 8.02s CPU 8.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 124.87s CPU 126.06s WALL ( 7 calls) sum_band : 13.76s CPU 13.90s WALL ( 7 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.05s WALL ( 8 calls) newd : 0.08s CPU 0.09s WALL ( 8 calls) mix_rho : 0.06s CPU 0.06s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 540 calls) cegterg : 124.01s CPU 125.13s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.40s WALL ( 252 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 78.76s CPU 79.84s WALL ( 1115 calls) s_psi : 2.46s CPU 2.51s WALL ( 1115 calls) g_psi : 0.08s CPU 0.05s WALL ( 827 calls) cdiaghg : 40.93s CPU 41.01s WALL ( 1079 calls) cegterg:over : 4.18s CPU 4.23s WALL ( 827 calls) cegterg:upda : 1.88s CPU 1.96s WALL ( 827 calls) cegterg:last : 0.82s CPU 0.84s WALL ( 252 calls) cdiaghg:chol : 1.44s CPU 1.42s WALL ( 1079 calls) cdiaghg:inve : 1.07s CPU 1.10s WALL ( 1079 calls) cdiaghg:para : 3.94s CPU 3.92s WALL ( 2158 calls) Called by h_psi: h_psi:vloc : 72.96s CPU 74.00s WALL ( 1115 calls) h_psi:vnl : 5.70s CPU 5.73s WALL ( 1115 calls) add_vuspsi : 2.22s CPU 2.27s WALL ( 1115 calls) General routines calbec : 4.57s CPU 4.54s WALL ( 1367 calls) fft : 0.20s CPU 0.21s WALL ( 232 calls) ffts : 0.04s CPU 0.04s WALL ( 60 calls) fftw : 82.22s CPU 83.45s WALL ( 333136 calls) interpolate : 0.10s CPU 0.10s WALL ( 60 calls) Parallel routines fft_scatter : 70.53s CPU 71.31s WALL ( 333428 calls) PWSCF : 2m38.34s CPU 2m41.98s WALL This run was terminated on: 8:30:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=