Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 41 12 2735 1491 232 Max 63 42 13 2741 1517 237 Sum 2249 1505 435 98523 54175 8403 bravais-lattice index = 14 lattice parameter (alat) = 8.2348 a.u. unit-cell volume = 1285.9653 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 8.234764 celldm(2)= 1.522259 celldm(3)= 1.552101 celldm(4)= 0.223552 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.522259 0.000000 ) a(3) = ( 0.000000 0.346975 1.512820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.656919 -0.150669 ) b(3) = ( 0.000000 0.000000 0.661017 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ga 13.00 69.72300 Ga( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1652543), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3305086), wk = 0.0104167 k( 4) = ( 0.0000000 0.1642297 -0.0376672), wk = 0.0208333 k( 5) = ( 0.0000000 0.1642297 0.1275871), wk = 0.0208333 k( 6) = ( 0.0000000 0.1642297 -0.3681757), wk = 0.0208333 k( 7) = ( 0.0000000 0.1642297 -0.2029215), wk = 0.0208333 k( 8) = ( 0.0000000 -0.3284593 0.0753343), wk = 0.0104167 k( 9) = ( 0.0000000 -0.3284593 0.2405886), wk = 0.0208333 k( 10) = ( 0.0000000 -0.3284593 -0.2551742), wk = 0.0104167 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1666667 -0.0000000 0.1652543), wk = 0.0208333 k( 13) = ( 0.1666667 -0.0000000 -0.3305086), wk = 0.0208333 k( 14) = ( 0.1666667 0.1642297 -0.0376672), wk = 0.0208333 k( 15) = ( 0.1666667 0.1642297 0.1275871), wk = 0.0208333 k( 16) = ( 0.1666667 0.1642297 -0.3681757), wk = 0.0208333 k( 17) = ( 0.1666667 0.1642297 -0.2029215), wk = 0.0208333 k( 18) = ( 0.1666667 -0.3284593 0.0753343), wk = 0.0208333 k( 19) = ( 0.1666667 -0.3284593 0.2405886), wk = 0.0208333 k( 20) = ( 0.1666667 -0.3284593 -0.2551742), wk = 0.0208333 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 22) = ( 0.3333333 -0.0000000 0.1652543), wk = 0.0208333 k( 23) = ( 0.3333333 -0.0000000 -0.3305086), wk = 0.0208333 k( 24) = ( 0.3333333 0.1642297 -0.0376672), wk = 0.0208333 k( 25) = ( 0.3333333 0.1642297 0.1275871), wk = 0.0208333 k( 26) = ( 0.3333333 0.1642297 -0.3681757), wk = 0.0208333 k( 27) = ( 0.3333333 0.1642297 -0.2029215), wk = 0.0208333 k( 28) = ( 0.3333333 -0.3284593 0.0753343), wk = 0.0208333 k( 29) = ( 0.3333333 -0.3284593 0.2405886), wk = 0.0208333 k( 30) = ( 0.3333333 -0.3284593 -0.2551742), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 32) = ( -0.5000000 0.0000000 0.1652543), wk = 0.0208333 k( 33) = ( -0.5000000 0.0000000 -0.3305086), wk = 0.0104167 k( 34) = ( -0.5000000 0.1642297 -0.0376672), wk = 0.0208333 k( 35) = ( -0.5000000 0.1642297 0.1275871), wk = 0.0208333 k( 36) = ( -0.5000000 0.1642297 -0.3681757), wk = 0.0208333 k( 37) = ( -0.5000000 0.1642297 -0.2029215), wk = 0.0208333 k( 38) = ( -0.5000000 -0.3284593 0.0753343), wk = 0.0104167 k( 39) = ( -0.5000000 -0.3284593 0.2405886), wk = 0.0208333 k( 40) = ( -0.5000000 -0.3284593 -0.2551742), wk = 0.0104167 k( 41) = ( 0.1666667 -0.0000000 -0.1652543), wk = 0.0208333 k( 42) = ( 0.1666667 -0.1642297 0.0376672), wk = 0.0208333 k( 43) = ( 0.1666667 -0.1642297 -0.1275871), wk = 0.0208333 k( 44) = ( 0.1666667 -0.1642297 0.3681757), wk = 0.0208333 k( 45) = ( 0.1666667 -0.1642297 0.2029215), wk = 0.0208333 k( 46) = ( 0.1666667 0.3284593 -0.2405886), wk = 0.0208333 k( 47) = ( 0.3333333 -0.0000000 -0.1652543), wk = 0.0208333 k( 48) = ( 0.3333333 -0.1642297 0.0376672), wk = 0.0208333 k( 49) = ( 0.3333333 -0.1642297 -0.1275871), wk = 0.0208333 k( 50) = ( 0.3333333 -0.1642297 0.3681757), wk = 0.0208333 k( 51) = ( 0.3333333 -0.1642297 0.2029215), wk = 0.0208333 k( 52) = ( 0.3333333 0.3284593 -0.2405886), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0208333 k( 13) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 14) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 15) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0208333 k( 16) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 17) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0208333 k( 18) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 19) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0208333 k( 20) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0208333 k( 23) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 24) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0208333 k( 25) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0208333 k( 26) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0208333 k( 27) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0208333 k( 28) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0208333 k( 29) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0208333 k( 30) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 32) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 33) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 34) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 35) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0208333 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 39) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 41) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0208333 k( 42) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0208333 k( 43) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0208333 k( 44) = ( 0.1666667 -0.2500000 0.5000000), wk = 0.0208333 k( 45) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0208333 k( 46) = ( 0.1666667 0.5000000 -0.2500000), wk = 0.0208333 k( 47) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0208333 k( 48) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0208333 k( 49) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0208333 k( 50) = ( 0.3333333 -0.2500000 0.5000000), wk = 0.0208333 k( 51) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0208333 k( 52) = ( 0.3333333 0.5000000 -0.2500000), wk = 0.0208333 Dense grid: 98523 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 54175 G-vectors FFT dimensions: ( 36, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 388, 64) NL pseudopotentials 0.45 Mb ( 194, 152) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2738) G-vector shells 0.02 Mb ( 2606) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 388, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.30 Mb ( 152, 2, 64) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 53.98479, renormalised to 54.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 24.6 secs total energy = -501.37780356 Ry Harris-Foulkes estimate = -501.63856362 Ry estimated scf accuracy < 0.55834044 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 5.4 total cpu time spent up to now is 38.7 secs total energy = -501.47812253 Ry Harris-Foulkes estimate = -501.49433116 Ry estimated scf accuracy < 0.02823739 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 7.5 total cpu time spent up to now is 61.5 secs total energy = -501.49116964 Ry Harris-Foulkes estimate = -501.49393714 Ry estimated scf accuracy < 0.00522551 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-06, avg # of iterations = 4.4 total cpu time spent up to now is 76.4 secs total energy = -501.49247178 Ry Harris-Foulkes estimate = -501.49281560 Ry estimated scf accuracy < 0.00089382 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 5.3 total cpu time spent up to now is 91.4 secs total energy = -501.49259678 Ry Harris-Foulkes estimate = -501.49282936 Ry estimated scf accuracy < 0.00089265 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.0 total cpu time spent up to now is 102.1 secs total energy = -501.49272592 Ry Harris-Foulkes estimate = -501.49273560 Ry estimated scf accuracy < 0.00005724 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 4.9 total cpu time spent up to now is 115.3 secs total energy = -501.49273842 Ry Harris-Foulkes estimate = -501.49274018 Ry estimated scf accuracy < 0.00000491 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-09, avg # of iterations = 4.8 total cpu time spent up to now is 130.5 secs total energy = -501.49274030 Ry Harris-Foulkes estimate = -501.49274028 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 4.1 total cpu time spent up to now is 143.7 secs total energy = -501.49274038 Ry Harris-Foulkes estimate = -501.49274038 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 3.9 total cpu time spent up to now is 158.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6789 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5708 -19.5708 -19.5241 -19.5241 -19.2236 -19.2236 -19.1635 -19.1635 -19.1447 -19.1447 -19.1183 -19.1183 -11.7450 -11.7450 -11.7439 -11.7439 -11.7414 -11.7414 -11.7394 -11.7394 -11.3367 -11.3367 -11.3346 -11.3346 -11.2456 -11.2456 -11.2445 -11.2445 -11.2371 -11.2371 -11.2359 -11.2359 -5.6075 -5.6075 -4.7276 -4.7276 -1.2606 -1.2606 -0.9868 -0.9868 -0.5459 -0.5459 -0.4283 -0.4283 0.1455 0.1455 0.5348 0.5348 2.9312 2.9312 3.8669 3.8669 5.6530 5.6530 5.7057 5.7058 5.7425 5.7425 6.2969 6.2970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1653 ( 6771 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5707 -19.5706 -19.5243 -19.5243 -19.2234 -19.2234 -19.1637 -19.1635 -19.1445 -19.1443 -19.1188 -19.1187 -11.7456 -11.7451 -11.7438 -11.7433 -11.7415 -11.7412 -11.7400 -11.7390 -11.3371 -11.3366 -11.3349 -11.3337 -11.2455 -11.2454 -11.2447 -11.2444 -11.2373 -11.2370 -11.2363 -11.2356 -5.4933 -5.4932 -4.8410 -4.8405 -1.2001 -1.1820 -1.1324 -1.1277 -0.6270 -0.6190 -0.2549 -0.2366 -0.0207 -0.0043 0.4636 0.4787 3.1815 3.1860 3.9682 3.9700 5.6444 5.6457 5.6747 5.6769 5.8219 5.8253 6.2915 6.2974 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 0.9597 0.9543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3305 ( 6760 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5705 -19.5705 -19.5245 -19.5245 -19.2232 -19.2232 -19.1637 -19.1637 -19.1442 -19.1442 -19.1191 -19.1191 -11.7457 -11.7457 -11.7432 -11.7432 -11.7414 -11.7414 -11.7394 -11.7394 -11.3372 -11.3372 -11.3339 -11.3339 -11.2454 -11.2454 -11.2446 -11.2446 -11.2372 -11.2372 -11.2358 -11.2358 -5.2962 -5.2962 -5.0386 -5.0386 -1.1965 -1.1965 -1.0940 -1.0940 -0.7424 -0.7424 -0.3386 -0.3386 0.1880 0.1880 0.2854 0.2854 3.3947 3.3947 4.0752 4.0752 5.6517 5.6517 5.6972 5.6972 5.8557 5.8557 6.1787 6.1787 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 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1642-0.0377 ( 6762 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5707 -19.5706 -19.5243 -19.5243 -19.2234 -19.2233 -19.1637 -19.1636 -19.1446 -19.1443 -19.1186 -19.1185 -11.7452 -11.7450 -11.7442 -11.7434 -11.7418 -11.7410 -11.7402 -11.7389 -11.3369 -11.3363 -11.3354 -11.3340 -11.2457 -11.2453 -11.2446 -11.2441 -11.2374 -11.2369 -11.2363 -11.2355 -5.4833 -5.4833 -4.8544 -4.8540 -1.2487 -1.2350 -1.0533 -1.0497 -0.5804 -0.5691 -0.2677 -0.2518 -0.0378 -0.0334 0.4473 0.4584 3.0336 3.0363 4.0098 4.0118 5.6580 5.6600 5.6907 5.6924 5.8887 5.8923 6.2905 6.2999 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 0.5290 0.4926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1642 0.1276 ( 6775 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5708 -19.5707 -19.5244 -19.5244 -19.2237 -19.2235 -19.1638 -19.1637 -19.1443 -19.1442 -19.1186 -19.1186 -11.7457 -11.7447 -11.7440 -11.7436 -11.7420 -11.7414 -11.7396 -11.7390 -11.3370 -11.3367 -11.3351 -11.3340 -11.2457 -11.2454 -11.2447 -11.2441 -11.2375 -11.2372 -11.2359 -11.2358 -5.4445 -5.4445 -4.8232 -4.8227 -1.5529 -1.5445 -1.2441 -1.2410 -0.5099 -0.5067 -0.2176 -0.1992 0.1996 0.2129 0.4542 0.4751 3.2827 3.2856 4.0734 4.0754 5.4921 5.4933 5.6362 5.6373 6.1416 6.1479 6.2574 6.2601 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 0.0104 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1642-0.3682 ( 6745 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5706 -19.5705 -19.5246 -19.5245 -19.2235 -19.2234 -19.1640 -19.1638 -19.1441 -19.1438 -19.1191 -19.1190 -11.7458 -11.7449 -11.7440 -11.7431 -11.7421 -11.7412 -11.7397 -11.7388 -11.3376 -11.3364 -11.3346 -11.3340 -11.2455 -11.2454 -11.2446 -11.2442 -11.2376 -11.2368 -11.2362 -11.2356 -5.2642 -5.2639 -4.9902 -4.9899 -1.6587 -1.6559 -1.3085 -1.3027 -0.4590 -0.4525 -0.0612 -0.0458 0.1692 0.1829 0.3220 0.3476 3.4074 3.4107 4.1413 4.1423 5.5308 5.5332 5.6045 5.6049 6.0535 6.0583 6.2061 6.2112 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1642-0.2029 ( 6769 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5705 -19.5705 -19.5246 -19.5245 -19.2232 -19.2232 -19.1640 -19.1637 -19.1444 -19.1439 -19.1191 -19.1190 -11.7455 -11.7451 -11.7442 -11.7431 -11.7420 -11.7411 -11.7397 -11.7392 -11.3374 -11.3366 -11.3346 -11.3341 -11.2456 -11.2454 -11.2446 -11.2442 -11.2376 -11.2370 -11.2360 -11.2358 -5.3237 -5.3237 -4.9980 -4.9974 -1.5562 -1.5473 -0.7822 -0.7786 -0.5798 -0.5772 -0.3063 -0.2957 -0.0037 0.0149 0.3585 0.3693 3.1431 3.1493 4.1065 4.1075 5.6355 5.6374 5.6752 5.6764 6.0164 6.0202 6.3184 6.3222 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3285 0.0753 ( 6764 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5705 -19.5705 -19.5245 -19.5245 -19.2232 -19.2232 -19.1639 -19.1639 -19.1442 -19.1442 -19.1189 -19.1189 -11.7453 -11.7453 -11.7437 -11.7437 -11.7416 -11.7416 -11.7394 -11.7394 -11.3369 -11.3369 -11.3345 -11.3345 -11.2455 -11.2455 -11.2443 -11.2443 -11.2374 -11.2374 -11.2359 -11.2359 -5.2098 -5.2098 -5.1323 -5.1323 -1.1467 -1.1467 -1.1312 -1.1312 -0.5847 -0.5847 -0.3918 -0.3918 0.0987 0.0987 0.2970 0.2970 3.1030 3.1030 4.1439 4.1439 5.6478 5.6478 5.7080 5.7080 6.0064 6.0064 6.3667 6.3668 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3285 0.2406 ( 6775 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5706 -19.5706 -19.5246 -19.5246 -19.2235 -19.2234 -19.1641 -19.1640 -19.1441 -19.1439 -19.1190 -19.1189 -11.7455 -11.7448 -11.7443 -11.7435 -11.7425 -11.7410 -11.7398 -11.7389 -11.3375 -11.3360 -11.3354 -11.3343 -11.2456 -11.2455 -11.2445 -11.2441 -11.2378 -11.2369 -11.2362 -11.2356 -5.2316 -5.2314 -5.0272 -5.0269 -1.6318 -1.6281 -1.3214 -1.3180 -0.4188 -0.4057 -0.0433 -0.0327 0.1290 0.1407 0.3211 0.3290 3.2536 3.2580 4.1718 4.1723 5.5379 5.5392 5.6156 5.6168 6.2385 6.2457 6.2906 6.2943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3285-0.2552 ( 6748 PWs) bands (ev): -38.2960 -38.2960 -38.2822 -38.2822 -19.5706 -19.5706 -19.5246 -19.5246 -19.2237 -19.2237 -19.1641 -19.1641 -19.1438 -19.1438 -19.1189 -19.1189 -11.7452 -11.7452 -11.7439 -11.7439 -11.7420 -11.7420 -11.7390 -11.7390 -11.3368 -11.3368 -11.3347 -11.3347 -11.2456 -11.2456 -11.2442 -11.2442 -11.2375 -11.2375 -11.2358 -11.2358 -5.2262 -5.2262 -4.9447 -4.9447 -1.7373 -1.7373 -1.7196 -1.7196 -0.2588 -0.2588 0.0704 0.0704 0.2847 0.2847 0.3379 0.3379 3.4403 3.4403 4.1820 4.1820 5.4911 5.4911 5.5190 5.5190 6.2487 6.2487 6.2759 6.2760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6766 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5705 -19.5700 -19.5303 -19.5295 -19.2234 -19.2205 -19.1728 -19.1688 -19.1434 -19.1404 -19.1203 -19.1177 -11.7454 -11.7450 -11.7445 -11.7438 -11.7415 -11.7412 -11.7400 -11.7392 -11.3373 -11.3370 -11.3355 -11.3351 -11.2454 -11.2448 -11.2442 -11.2434 -11.2369 -11.2364 -11.2362 -11.2345 -5.4754 -5.4753 -4.6649 -4.6647 -1.1545 -1.1474 -0.8972 -0.8893 -0.7833 -0.7768 -0.3840 -0.3590 0.0511 0.0734 0.1713 0.1732 3.1751 3.1753 4.0150 4.0151 5.3564 5.3587 5.4955 5.4976 5.7219 5.7225 6.0075 6.0087 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 0.4337 0.4321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1653 ( 6780 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5704 -19.5699 -19.5305 -19.5297 -19.2233 -19.2204 -19.1729 -19.1690 -19.1432 -19.1403 -19.1206 -19.1180 -11.7459 -11.7451 -11.7444 -11.7434 -11.7415 -11.7413 -11.7404 -11.7392 -11.3377 -11.3372 -11.3356 -11.3346 -11.2453 -11.2448 -11.2444 -11.2434 -11.2371 -11.2364 -11.2360 -11.2346 -5.3670 -5.3669 -4.7641 -4.7636 -1.1907 -1.1706 -1.0358 -1.0276 -0.6425 -0.6289 -0.3450 -0.3198 -0.1627 -0.1403 0.1962 0.2115 3.3637 3.3674 4.1148 4.1166 5.3815 5.3842 5.5698 5.5712 5.7223 5.7256 5.9436 5.9469 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 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3305 ( 6778 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5703 -19.5698 -19.5307 -19.5300 -19.2232 -19.2203 -19.1730 -19.1691 -19.1430 -19.1402 -19.1210 -19.1183 -11.7460 -11.7456 -11.7440 -11.7431 -11.7417 -11.7414 -11.7401 -11.7393 -11.3380 -11.3375 -11.3351 -11.3346 -11.2453 -11.2449 -11.2445 -11.2434 -11.2371 -11.2366 -11.2356 -11.2349 -5.1822 -5.1821 -4.9413 -4.9412 -1.1395 -1.1369 -1.1201 -1.1102 -0.7310 -0.7171 -0.3211 -0.3198 -0.0570 -0.0562 0.0724 0.0735 3.5383 3.5385 4.1765 4.1768 5.4573 5.4580 5.4781 5.4819 5.8947 5.8966 5.9120 5.9140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1642-0.0377 ( 6783 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5704 -19.5699 -19.5305 -19.5298 -19.2233 -19.2204 -19.1730 -19.1691 -19.1433 -19.1404 -19.1206 -19.1179 -11.7456 -11.7452 -11.7443 -11.7437 -11.7419 -11.7409 -11.7406 -11.7391 -11.3376 -11.3368 -11.3362 -11.3348 -11.2454 -11.2447 -11.2443 -11.2433 -11.2371 -11.2366 -11.2359 -11.2347 -5.3579 -5.3579 -4.7772 -4.7767 -1.2071 -1.1889 -0.9647 -0.9555 -0.6428 -0.6277 -0.3860 -0.3581 -0.1348 -0.1123 0.1928 0.2002 3.1774 3.1793 4.1799 4.1813 5.3892 5.3906 5.4871 5.4924 5.6902 5.6950 5.9308 5.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1642 0.1276 ( 6755 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5705 -19.5699 -19.5306 -19.5297 -19.2235 -19.2206 -19.1729 -19.1691 -19.1431 -19.1403 -19.1205 -19.1179 -11.7460 -11.7450 -11.7443 -11.7438 -11.7419 -11.7413 -11.7399 -11.7391 -11.3376 -11.3373 -11.3357 -11.3347 -11.2452 -11.2446 -11.2444 -11.2433 -11.2370 -11.2365 -11.2362 -11.2344 -5.3208 -5.3205 -4.7477 -4.7471 -1.4619 -1.4469 -1.1620 -1.1531 -0.5895 -0.5718 -0.3391 -0.3316 0.0404 0.0764 0.2053 0.2432 3.4049 3.4082 4.2002 4.2017 5.2673 5.2692 5.5320 5.5352 5.7915 5.7987 6.1164 6.1205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1642-0.3682 ( 6758 PWs) bands (ev): -38.2948 -38.2948 -38.2829 -38.2829 -19.5704 -19.5698 -19.5308 -19.5300 -19.2234 -19.2205 -19.1730 -19.1692 -19.1429 -19.1402 -19.1209 -19.1183 -11.7462 -11.7450 -11.7445 -11.7435 -11.7421 -11.7411 -11.7400 -11.7391 -11.3381 -11.3373 -11.3354 -11.3348 -11.2451 -11.2448 -11.2444 -11.2433 -11.2371 -11.2365 -11.2361 -11.2346 -5.1513 -5.1508 -4.8974 -4.8969 -1.5636 -1.5588 -1.2487 -1.2411 -0.5252 -0.5115 -0.1631 -0.1488 -0.0628 -0.0514 0.1570 0.1790 3.5227 3.5253 4.2114 4.2121 5.2457 5.2473 5.6262 5.6321 5.9305 5.9342 6.1062 6.1114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1642-0.2029 ( 6774 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5703 -19.5698 -19.5307 -19.5300 -19.2232 -19.2203 -19.1731 -19.1692 -19.1431 -19.1402 -19.1209 -19.1182 -11.7458 -11.7452 -11.7445 -11.7433 -11.7420 -11.7411 -11.7402 -11.7392 -11.3379 -11.3373 -11.3355 -11.3348 -11.2453 -11.2448 -11.2443 -11.2433 -11.2372 -11.2366 -11.2356 -11.2350 -5.2076 -5.2073 -4.9060 -4.9053 -1.4773 -1.4632 -0.7823 -0.7749 -0.6550 -0.6307 -0.3299 -0.3119 -0.1312 -0.1162 0.1041 0.1212 3.2809 3.2857 4.2311 4.2319 5.3348 5.3368 5.6234 5.6280 5.8714 5.8738 5.9547 5.9559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3285 0.0753 ( 6764 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5703 -19.5698 -19.5307 -19.5300 -19.2232 -19.2203 -19.1731 -19.1692 -19.1431 -19.1402 -19.1208 -19.1181 -11.7456 -11.7454 -11.7441 -11.7438 -11.7419 -11.7414 -11.7402 -11.7394 -11.3377 -11.3372 -11.3355 -11.3354 -11.2452 -11.2449 -11.2439 -11.2434 -11.2373 -11.2366 -11.2354 -11.2350 -5.1028 -5.1027 -5.0290 -5.0289 -1.1348 -1.1343 -1.0632 -1.0514 -0.6578 -0.6400 -0.4103 -0.4059 -0.0424 -0.0394 0.0743 0.0767 3.1829 3.1849 4.2743 4.2748 5.3348 5.3394 5.4177 5.4192 5.9329 5.9340 6.1868 6.1877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3285 0.2406 ( 6766 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5704 -19.5698 -19.5308 -19.5300 -19.2234 -19.2205 -19.1731 -19.1693 -19.1429 -19.1402 -19.1208 -19.1182 -11.7458 -11.7454 -11.7444 -11.7437 -11.7425 -11.7408 -11.7402 -11.7392 -11.3381 -11.3368 -11.3361 -11.3349 -11.2452 -11.2449 -11.2441 -11.2433 -11.2374 -11.2365 -11.2360 -11.2347 -5.1212 -5.1207 -4.9324 -4.9318 -1.5375 -1.5318 -1.2521 -1.2468 -0.5100 -0.4886 -0.1845 -0.1726 -0.0358 -0.0198 0.1475 0.1611 3.3401 3.3442 4.2565 4.2572 5.2105 5.2124 5.5851 5.5906 6.0188 6.0268 6.1119 6.1164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3285-0.2552 ( 6754 PWs) bands (ev): -38.2948 -38.2948 -38.2829 -38.2829 -19.5704 -19.5698 -19.5309 -19.5300 -19.2235 -19.2207 -19.1730 -19.1693 -19.1428 -19.1403 -19.1208 -19.1183 -11.7458 -11.7452 -11.7447 -11.7440 -11.7421 -11.7414 -11.7396 -11.7390 -11.3380 -11.3370 -11.3362 -11.3347 -11.2451 -11.2448 -11.2442 -11.2433 -11.2371 -11.2367 -11.2363 -11.2344 -5.1154 -5.1147 -4.8563 -4.8555 -1.6368 -1.6282 -1.6150 -1.6069 -0.3438 -0.3309 -0.2007 -0.1999 0.1175 0.1268 0.1943 0.2041 3.5288 3.5307 4.2098 4.2106 5.2465 5.2476 5.5244 5.5308 6.1421 6.1502 6.2284 6.2298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6766 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5667 -19.5446 -19.5434 -19.2181 -19.2134 -19.1895 -19.1843 -19.1379 -19.1340 -19.1242 -19.1204 -11.7458 -11.7453 -11.7450 -11.7443 -11.7416 -11.7413 -11.7407 -11.7398 -11.3383 -11.3381 -11.3372 -11.3368 -11.2446 -11.2439 -11.2435 -11.2424 -11.2359 -11.2351 -11.2346 -11.2331 -5.1264 -5.1263 -4.5827 -4.5825 -1.1925 -1.1909 -0.8815 -0.8668 -0.6884 -0.6852 -0.5392 -0.5274 -0.3728 -0.3442 -0.1040 -0.0733 3.7700 3.7706 4.4441 4.4452 4.8113 4.8117 5.0515 5.0547 5.2346 5.2364 5.6119 5.6126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1653 ( 6780 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5667 -19.5448 -19.5436 -19.2181 -19.2134 -19.1896 -19.1844 -19.1378 -19.1339 -19.1244 -19.1206 -11.7461 -11.7453 -11.7451 -11.7440 -11.7416 -11.7415 -11.7409 -11.7398 -11.3388 -11.3381 -11.3373 -11.3365 -11.2446 -11.2441 -11.2435 -11.2424 -11.2360 -11.2349 -11.2347 -11.2333 -5.0399 -5.0399 -4.6305 -4.6301 -1.3470 -1.3347 -0.9107 -0.9000 -0.7616 -0.7496 -0.5224 -0.5070 -0.2888 -0.2770 -0.0738 -0.0605 3.8152 3.8180 4.4163 4.4168 4.9238 4.9288 5.1742 5.1766 5.3818 5.3845 5.5534 5.5579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3305 ( 6780 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5666 -19.5449 -19.5437 -19.2181 -19.2134 -19.1897 -19.1845 -19.1377 -19.1339 -19.1246 -19.1207 -11.7460 -11.7457 -11.7449 -11.7439 -11.7418 -11.7415 -11.7409 -11.7399 -11.3390 -11.3383 -11.3372 -11.3365 -11.2446 -11.2443 -11.2434 -11.2424 -11.2359 -11.2349 -11.2346 -11.2336 -4.9006 -4.9005 -4.7319 -4.7317 -1.3725 -1.3718 -1.1646 -1.1539 -0.7564 -0.7479 -0.3796 -0.3656 -0.2351 -0.2291 -0.1151 -0.0977 3.8717 3.8729 4.3311 4.3321 4.9942 4.9995 5.1440 5.1445 5.6964 5.6993 5.7349 5.7352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1642-0.0377 ( 6777 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5667 -19.5447 -19.5436 -19.2181 -19.2134 -19.1897 -19.1844 -19.1379 -19.1339 -19.1244 -19.1205 -11.7460 -11.7454 -11.7448 -11.7443 -11.7419 -11.7412 -11.7410 -11.7399 -11.3386 -11.3380 -11.3376 -11.3367 -11.2445 -11.2439 -11.2435 -11.2425 -11.2359 -11.2350 -11.2347 -11.2334 -5.0343 -5.0341 -4.6408 -4.6403 -1.3272 -1.3150 -0.9099 -0.8981 -0.7312 -0.7125 -0.5778 -0.5668 -0.2425 -0.2229 -0.0734 -0.0559 3.5825 3.5836 4.4870 4.4888 4.9351 4.9398 5.0713 5.0765 5.2532 5.2576 5.5844 5.5883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1642 0.1276 ( 6774 PWs) bands (ev): -38.2918 -38.2918 -38.2850 -38.2850 -19.5677 -19.5667 -19.5448 -19.5435 -19.2182 -19.2135 -19.1895 -19.1844 -19.1378 -19.1341 -19.1244 -19.1206 -11.7463 -11.7455 -11.7449 -11.7444 -11.7418 -11.7413 -11.7406 -11.7399 -11.3390 -11.3385 -11.3372 -11.3364 -11.2444 -11.2439 -11.2436 -11.2425 -11.2360 -11.2353 -11.2348 -11.2332 -5.0018 -5.0012 -4.6152 -4.6142 -1.3323 -1.3025 -1.0580 -1.0438 -0.8460 -0.8158 -0.6559 -0.6462 -0.1944 -0.1706 0.0006 0.0345 3.6920 3.6948 4.3165 4.3182 5.0225 5.0246 5.3066 5.3106 5.3638 5.3642 5.7498 5.7533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1642-0.3682 ( 6806 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5677 -19.5666 -19.5450 -19.5438 -19.2182 -19.2135 -19.1897 -19.1846 -19.1378 -19.1341 -19.1246 -19.1208 -11.7465 -11.7455 -11.7452 -11.7444 -11.7422 -11.7412 -11.7405 -11.7400 -11.3392 -11.3389 -11.3370 -11.3365 -11.2445 -11.2441 -11.2435 -11.2424 -11.2360 -11.2352 -11.2349 -11.2334 -4.8733 -4.8725 -4.6995 -4.6987 -1.4161 -1.4027 -1.2355 -1.2206 -0.8010 -0.7800 -0.6534 -0.6259 -0.1196 -0.0976 0.0221 0.0441 3.7793 3.7806 4.2076 4.2108 5.0708 5.0720 5.4368 5.4394 5.6227 5.6257 5.9205 5.9219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1642-0.2029 ( 6787 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5666 -19.5449 -19.5438 -19.2181 -19.2134 -19.1898 -19.1845 -19.1378 -19.1339 -19.1246 -19.1207 -11.7461 -11.7455 -11.7451 -11.7441 -11.7422 -11.7413 -11.7409 -11.7398 -11.3389 -11.3386 -11.3371 -11.3365 -11.2446 -11.2441 -11.2434 -11.2425 -11.2359 -11.2351 -11.2345 -11.2337 -4.9191 -4.9185 -4.7127 -4.7118 -1.4242 -1.4013 -1.0929 -1.0901 -0.7778 -0.7545 -0.4674 -0.4343 -0.1801 -0.1732 -0.0634 -0.0379 3.6709 3.6727 4.3492 4.3530 5.0853 5.0878 5.2344 5.2384 5.4847 5.4909 5.5440 5.5480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3285 0.0753 ( 6772 PWs) bands (ev): -38.2918 -38.2918 -38.2850 -38.2850 -19.5675 -19.5666 -19.5449 -19.5437 -19.2181 -19.2133 -19.1898 -19.1845 -19.1378 -19.1338 -19.1245 -19.1206 -11.7459 -11.7455 -11.7448 -11.7443 -11.7420 -11.7414 -11.7409 -11.7401 -11.3388 -11.3381 -11.3373 -11.3371 -11.2442 -11.2439 -11.2433 -11.2427 -11.2360 -11.2351 -11.2344 -11.2339 -4.8479 -4.8476 -4.7941 -4.7939 -1.3323 -1.3314 -1.1582 -1.1515 -0.7259 -0.7203 -0.4413 -0.4177 -0.1683 -0.1462 -0.1052 -0.0990 3.4749 3.4761 4.3789 4.3818 4.9393 4.9452 4.9581 4.9598 5.7151 5.7155 5.7584 5.7587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3285 0.2406 ( 6771 PWs) bands (ev): -38.2918 -38.2918 -38.2850 -38.2850 -19.5676 -19.5666 -19.5450 -19.5437 -19.2182 -19.2135 -19.1897 -19.1845 -19.1378 -19.1340 -19.1245 -19.1207 -11.7461 -11.7457 -11.7451 -11.7444 -11.7423 -11.7409 -11.7406 -11.7401 -11.3393 -11.3384 -11.3373 -11.3364 -11.2443 -11.2438 -11.2434 -11.2425 -11.2360 -11.2352 -11.2348 -11.2335 -4.8532 -4.8522 -4.7249 -4.7238 -1.3952 -1.3805 -1.2249 -1.2097 -0.8112 -0.7809 -0.6546 -0.6348 -0.0992 -0.0799 0.0291 0.0528 3.5833 3.5856 4.2158 4.2190 5.0354 5.0358 5.3182 5.3218 5.6390 5.6400 5.9009 5.9042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3285-0.2552 ( 6782 PWs) bands (ev): -38.2918 -38.2918 -38.2850 -38.2850 -19.5677 -19.5666 -19.5450 -19.5437 -19.2183 -19.2137 -19.1896 -19.1845 -19.1378 -19.1342 -19.1245 -19.1209 -11.7463 -11.7458 -11.7456 -11.7447 -11.7419 -11.7411 -11.7403 -11.7399 -11.3396 -11.3387 -11.3374 -11.3361 -11.2444 -11.2439 -11.2434 -11.2424 -11.2360 -11.2355 -11.2351 -11.2333 -4.8430 -4.8414 -4.6688 -4.6671 -1.4015 -1.3816 -1.3808 -1.3628 -0.8208 -0.8166 -0.7761 -0.7693 -0.0348 -0.0096 0.0702 0.1007 3.7082 3.7093 4.0736 4.0768 5.1986 5.1999 5.5723 5.5785 5.6236 5.6282 6.1019 6.1039 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 0.0102 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6766 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5590 -19.5590 -19.5578 -19.5578 -19.2062 -19.2062 -19.2008 -19.2008 -19.1307 -19.1307 -19.1266 -19.1266 -11.7456 -11.7456 -11.7449 -11.7449 -11.7415 -11.7415 -11.7407 -11.7407 -11.3386 -11.3386 -11.3380 -11.3380 -11.2440 -11.2440 -11.2427 -11.2427 -11.2347 -11.2347 -11.2330 -11.2330 -4.7362 -4.7362 -4.7359 -4.7359 -1.1950 -1.1950 -1.1948 -1.1948 -0.5372 -0.5372 -0.5042 -0.5042 -0.3502 -0.3502 -0.3148 -0.3148 4.3365 4.3365 4.3378 4.3378 4.8222 4.8222 4.8271 4.8271 5.1511 5.1511 5.1513 5.1513 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 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 0.0000 0.1653 ( 6802 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5591 -19.5591 -19.5579 -19.5579 -19.2063 -19.2063 -19.2009 -19.2009 -19.1308 -19.1308 -19.1266 -19.1266 -11.7460 -11.7456 -11.7451 -11.7447 -11.7418 -11.7417 -11.7409 -11.7407 -11.3391 -11.3387 -11.3381 -11.3378 -11.2442 -11.2441 -11.2427 -11.2426 -11.2347 -11.2347 -11.2333 -11.2332 -4.7037 -4.7035 -4.7033 -4.7031 -1.3612 -1.3611 -1.3566 -1.3564 -0.5280 -0.5280 -0.5053 -0.5052 -0.2487 -0.2487 -0.2220 -0.2219 4.2548 4.2549 4.2581 4.2581 4.8728 4.8728 4.8791 4.8791 5.3516 5.3516 5.3566 5.3566 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 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 0.0000-0.3305 ( 6776 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5591 -19.5591 -19.5579 -19.5579 -19.2063 -19.2063 -19.2009 -19.2009 -19.1307 -19.1307 -19.1266 -19.1266 -11.7457 -11.7457 -11.7449 -11.7449 -11.7417 -11.7417 -11.7408 -11.7408 -11.3389 -11.3389 -11.3379 -11.3379 -11.2442 -11.2442 -11.2425 -11.2425 -11.2345 -11.2345 -11.2334 -11.2334 -4.6695 -4.6695 -4.6692 -4.6692 -1.4964 -1.4964 -1.4947 -1.4947 -0.5399 -0.5399 -0.5286 -0.5286 -0.1511 -0.1511 -0.1340 -0.1340 4.2054 4.2054 4.2083 4.2083 4.8362 4.8362 4.8410 4.8410 5.6410 5.6410 5.6412 5.6413 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 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 0.1642-0.0377 ( 6774 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5591 -19.5591 -19.5579 -19.5579 -19.2063 -19.2063 -19.2009 -19.2009 -19.1308 -19.1308 -19.1265 -19.1265 -11.7458 -11.7454 -11.7451 -11.7448 -11.7417 -11.7415 -11.7410 -11.7408 -11.3390 -11.3386 -11.3382 -11.3378 -11.2439 -11.2438 -11.2429 -11.2427 -11.2347 -11.2346 -11.2333 -11.2333 -4.7057 -4.7055 -4.7051 -4.7050 -1.3574 -1.3573 -1.3530 -1.3529 -0.5029 -0.5029 -0.4723 -0.4722 -0.2588 -0.2587 -0.2266 -0.2266 4.0901 4.0902 4.0940 4.0940 4.8680 4.8681 4.8743 4.8743 5.3753 5.3753 5.3793 5.3793 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 0.0030 0.0030 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1642 0.1276 ( 6772 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5591 -19.5591 -19.5578 -19.5578 -19.2063 -19.2063 -19.2009 -19.2009 -19.1308 -19.1308 -19.1267 -19.1267 -11.7462 -11.7457 -11.7453 -11.7448 -11.7415 -11.7413 -11.7409 -11.7407 -11.3395 -11.3393 -11.3376 -11.3374 -11.2439 -11.2438 -11.2428 -11.2427 -11.2349 -11.2348 -11.2332 -11.2331 -4.6791 -4.6791 -4.6779 -4.6779 -1.3021 -1.3020 -1.2853 -1.2852 -0.7713 -0.7713 -0.7383 -0.7382 -0.1671 -0.1671 -0.1276 -0.1276 4.0195 4.0196 4.0234 4.0235 5.0364 5.0364 5.0411 5.0411 5.4907 5.4907 5.4939 5.4939 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 0.3541 0.3538 0.2916 0.2913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1642-0.3682 ( 6792 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5592 -19.5592 -19.5579 -19.5579 -19.2063 -19.2063 -19.2010 -19.2010 -19.1308 -19.1308 -19.1268 -19.1268 -11.7462 -11.7459 -11.7454 -11.7450 -11.7418 -11.7415 -11.7408 -11.7406 -11.3397 -11.3396 -11.3376 -11.3374 -11.2441 -11.2440 -11.2426 -11.2425 -11.2348 -11.2348 -11.2334 -11.2334 -4.6451 -4.6451 -4.6436 -4.6435 -1.4322 -1.4321 -1.4158 -1.4157 -0.7937 -0.7936 -0.7621 -0.7620 -0.0821 -0.0821 -0.0435 -0.0434 4.0115 4.0115 4.0154 4.0154 5.1214 5.1214 5.1246 5.1246 5.6976 5.6976 5.7020 5.7020 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 0.4976 0.4972 0.4271 0.4268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1642-0.2029 ( 6794 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5592 -19.5592 -19.5580 -19.5580 -19.2064 -19.2064 -19.2010 -19.2010 -19.1308 -19.1308 -19.1266 -19.1266 -11.7460 -11.7457 -11.7451 -11.7449 -11.7420 -11.7417 -11.7408 -11.7405 -11.3394 -11.3391 -11.3379 -11.3376 -11.2442 -11.2440 -11.2427 -11.2426 -11.2346 -11.2344 -11.2336 -11.2334 -4.6729 -4.6727 -4.6716 -4.6715 -1.4620 -1.4618 -1.4496 -1.4495 -0.6252 -0.6250 -0.5933 -0.5932 -0.1049 -0.1049 -0.0743 -0.0743 4.0883 4.0884 4.0921 4.0922 5.0581 5.0581 5.0633 5.0633 5.3753 5.3753 5.3818 5.3818 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 0.0035 0.0035 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3285 0.0753 ( 6788 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5592 -19.5592 -19.5580 -19.5580 -19.2064 -19.2064 -19.2009 -19.2009 -19.1308 -19.1308 -19.1265 -19.1265 -11.7456 -11.7456 -11.7451 -11.7451 -11.7417 -11.7417 -11.7411 -11.7411 -11.3389 -11.3389 -11.3381 -11.3381 -11.2436 -11.2436 -11.2430 -11.2430 -11.2345 -11.2345 -11.2337 -11.2337 -4.6736 -4.6736 -4.6733 -4.6733 -1.4878 -1.4878 -1.4873 -1.4873 -0.4913 -0.4913 -0.4694 -0.4694 -0.1673 -0.1673 -0.1427 -0.1427 3.9419 3.9419 3.9444 3.9444 4.7983 4.7983 4.8041 4.8041 5.6326 5.6326 5.6330 5.6330 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 0.9940 0.9940 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3285 0.2406 ( 6770 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5592 -19.5592 -19.5579 -19.5579 -19.2063 -19.2063 -19.2010 -19.2010 -19.1308 -19.1308 -19.1267 -19.1267 -11.7460 -11.7458 -11.7454 -11.7452 -11.7417 -11.7413 -11.7410 -11.7406 -11.3397 -11.3395 -11.3376 -11.3374 -11.2438 -11.2437 -11.2428 -11.2426 -11.2348 -11.2347 -11.2335 -11.2334 -4.6473 -4.6472 -4.6457 -4.6457 -1.4275 -1.4274 -1.4107 -1.4107 -0.7806 -0.7804 -0.7467 -0.7466 -0.0763 -0.0762 -0.0368 -0.0368 3.8964 3.8964 3.8985 3.8985 5.0774 5.0774 5.0813 5.0813 5.6826 5.6826 5.6854 5.6854 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3285-0.2552 ( 6784 PWs) bands (ev): -38.2882 -38.2882 -38.2881 -38.2881 -19.5593 -19.5593 -19.5579 -19.5579 -19.2063 -19.2063 -19.2010 -19.2010 -19.1308 -19.1308 -19.1270 -19.1270 -11.7462 -11.7462 -11.7456 -11.7456 -11.7412 -11.7412 -11.7407 -11.7407 -11.3401 -11.3401 -11.3373 -11.3373 -11.2438 -11.2438 -11.2425 -11.2425 -11.2350 -11.2350 -11.2333 -11.2333 -4.6198 -4.6198 -4.6177 -4.6177 -1.2941 -1.2941 -1.2729 -1.2729 -1.0465 -1.0465 -1.0441 -1.0441 -0.0452 -0.0452 -0.0052 -0.0052 3.8607 3.8607 3.8628 3.8628 5.2909 5.2909 5.2915 5.2915 5.8084 5.8084 5.8086 5.8086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1653 ( 6780 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5704 -19.5699 -19.5305 -19.5297 -19.2233 -19.2204 -19.1729 -19.1690 -19.1432 -19.1403 -19.1206 -19.1180 -11.7458 -11.7453 -11.7443 -11.7434 -11.7416 -11.7411 -11.7405 -11.7391 -11.3377 -11.3372 -11.3358 -11.3345 -11.2454 -11.2448 -11.2444 -11.2434 -11.2369 -11.2366 -11.2360 -11.2346 -5.3670 -5.3669 -4.7641 -4.7636 -1.1907 -1.1705 -1.0358 -1.0276 -0.6426 -0.6290 -0.3450 -0.3198 -0.1628 -0.1404 0.1963 0.2115 3.3637 3.3674 4.1148 4.1166 5.3816 5.3842 5.5698 5.5712 5.7222 5.7256 5.9436 5.9470 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 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1642 0.0377 ( 6783 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5704 -19.5699 -19.5305 -19.5298 -19.2233 -19.2204 -19.1730 -19.1691 -19.1433 -19.1404 -19.1206 -19.1179 -11.7456 -11.7451 -11.7446 -11.7437 -11.7418 -11.7410 -11.7405 -11.7392 -11.3375 -11.3370 -11.3361 -11.3348 -11.2453 -11.2449 -11.2441 -11.2434 -11.2372 -11.2365 -11.2359 -11.2347 -5.3579 -5.3579 -4.7772 -4.7767 -1.2071 -1.1889 -0.9647 -0.9555 -0.6428 -0.6276 -0.3860 -0.3581 -0.1348 -0.1122 0.1927 0.2001 3.1774 3.1793 4.1799 4.1813 5.3892 5.3906 5.4871 5.4924 5.6902 5.6950 5.9308 5.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1642-0.1276 ( 6755 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5705 -19.5699 -19.5306 -19.5297 -19.2235 -19.2206 -19.1729 -19.1691 -19.1431 -19.1403 -19.1205 -19.1179 -11.7460 -11.7449 -11.7445 -11.7437 -11.7419 -11.7412 -11.7400 -11.7390 -11.3376 -11.3373 -11.3359 -11.3346 -11.2452 -11.2449 -11.2442 -11.2433 -11.2369 -11.2366 -11.2363 -11.2344 -5.3208 -5.3205 -4.7477 -4.7471 -1.4619 -1.4469 -1.1620 -1.1531 -0.5896 -0.5718 -0.3391 -0.3317 0.0405 0.0764 0.2053 0.2432 3.4049 3.4082 4.2002 4.2016 5.2673 5.2692 5.5320 5.5352 5.7915 5.7986 6.1165 6.1208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1642 0.3682 ( 6758 PWs) bands (ev): -38.2948 -38.2948 -38.2829 -38.2829 -19.5704 -19.5698 -19.5308 -19.5300 -19.2234 -19.2205 -19.1730 -19.1692 -19.1429 -19.1402 -19.1209 -19.1183 -11.7461 -11.7451 -11.7445 -11.7435 -11.7422 -11.7409 -11.7401 -11.7391 -11.3381 -11.3372 -11.3355 -11.3347 -11.2451 -11.2448 -11.2443 -11.2433 -11.2372 -11.2365 -11.2361 -11.2346 -5.1513 -5.1508 -4.8974 -4.8969 -1.5636 -1.5589 -1.2487 -1.2411 -0.5252 -0.5115 -0.1632 -0.1489 -0.0627 -0.0514 0.1571 0.1791 3.5227 3.5253 4.2114 4.2121 5.2458 5.2473 5.6261 5.6320 5.9305 5.9342 6.1063 6.1115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1642 0.2029 ( 6774 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5703 -19.5698 -19.5307 -19.5300 -19.2232 -19.2203 -19.1731 -19.1692 -19.1431 -19.1402 -19.1209 -19.1182 -11.7458 -11.7453 -11.7445 -11.7433 -11.7421 -11.7410 -11.7402 -11.7393 -11.3380 -11.3373 -11.3354 -11.3349 -11.2453 -11.2449 -11.2442 -11.2433 -11.2374 -11.2365 -11.2355 -11.2350 -5.2076 -5.2073 -4.9060 -4.9053 -1.4773 -1.4632 -0.7823 -0.7749 -0.6550 -0.6307 -0.3299 -0.3119 -0.1313 -0.1162 0.1041 0.1212 3.2809 3.2857 4.2311 4.2319 5.3349 5.3369 5.6233 5.6279 5.8714 5.8738 5.9547 5.9559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3285-0.2406 ( 6766 PWs) bands (ev): -38.2949 -38.2949 -38.2829 -38.2829 -19.5704 -19.5698 -19.5308 -19.5300 -19.2234 -19.2205 -19.1731 -19.1693 -19.1429 -19.1402 -19.1208 -19.1182 -11.7459 -11.7451 -11.7446 -11.7438 -11.7424 -11.7409 -11.7401 -11.7392 -11.3381 -11.3368 -11.3362 -11.3349 -11.2451 -11.2449 -11.2441 -11.2433 -11.2373 -11.2366 -11.2360 -11.2346 -5.1212 -5.1207 -4.9324 -4.9318 -1.5375 -1.5318 -1.2521 -1.2468 -0.5101 -0.4886 -0.1844 -0.1725 -0.0358 -0.0198 0.1474 0.1610 3.3401 3.3442 4.2565 4.2572 5.2104 5.2124 5.5852 5.5906 6.0188 6.0268 6.1119 6.1164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1653 ( 6780 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5667 -19.5448 -19.5436 -19.2181 -19.2134 -19.1896 -19.1844 -19.1378 -19.1339 -19.1244 -19.1206 -11.7460 -11.7456 -11.7450 -11.7440 -11.7418 -11.7413 -11.7411 -11.7398 -11.3386 -11.3382 -11.3375 -11.3363 -11.2446 -11.2441 -11.2434 -11.2424 -11.2359 -11.2350 -11.2348 -11.2333 -5.0399 -5.0399 -4.6306 -4.6301 -1.3469 -1.3346 -0.9108 -0.9002 -0.7616 -0.7496 -0.5224 -0.5070 -0.2888 -0.2770 -0.0737 -0.0604 3.8152 3.8180 4.4164 4.4168 4.9238 4.9288 5.1742 5.1765 5.3818 5.3845 5.5534 5.5579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1642 0.0377 ( 6777 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5667 -19.5447 -19.5436 -19.2181 -19.2134 -19.1897 -19.1844 -19.1379 -19.1339 -19.1244 -19.1205 -11.7458 -11.7454 -11.7450 -11.7442 -11.7418 -11.7414 -11.7409 -11.7399 -11.3385 -11.3382 -11.3375 -11.3366 -11.2445 -11.2440 -11.2434 -11.2426 -11.2360 -11.2350 -11.2347 -11.2334 -5.0343 -5.0341 -4.6408 -4.6403 -1.3273 -1.3151 -0.9098 -0.8980 -0.7313 -0.7126 -0.5777 -0.5667 -0.2425 -0.2229 -0.0734 -0.0560 3.5825 3.5836 4.4870 4.4888 4.9351 4.9397 5.0713 5.0765 5.2532 5.2576 5.5843 5.5883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1642-0.1276 ( 6774 PWs) bands (ev): -38.2918 -38.2918 -38.2850 -38.2850 -19.5677 -19.5667 -19.5448 -19.5435 -19.2182 -19.2135 -19.1895 -19.1844 -19.1378 -19.1341 -19.1244 -19.1206 -11.7462 -11.7456 -11.7450 -11.7444 -11.7418 -11.7412 -11.7407 -11.7398 -11.3389 -11.3385 -11.3374 -11.3362 -11.2444 -11.2439 -11.2435 -11.2425 -11.2359 -11.2353 -11.2348 -11.2331 -5.0018 -5.0012 -4.6152 -4.6142 -1.3322 -1.3025 -1.0580 -1.0439 -0.8460 -0.8158 -0.6559 -0.6462 -0.1944 -0.1706 0.0006 0.0345 3.6920 3.6948 4.3165 4.3182 5.0225 5.0246 5.3066 5.3106 5.3638 5.3642 5.7498 5.7533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1642 0.3682 ( 6806 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5677 -19.5666 -19.5450 -19.5438 -19.2182 -19.2135 -19.1897 -19.1846 -19.1378 -19.1341 -19.1246 -19.1208 -11.7464 -11.7458 -11.7453 -11.7443 -11.7422 -11.7410 -11.7407 -11.7400 -11.3392 -11.3389 -11.3371 -11.3364 -11.2445 -11.2441 -11.2435 -11.2424 -11.2360 -11.2352 -11.2349 -11.2334 -4.8733 -4.8725 -4.6995 -4.6987 -1.4161 -1.4027 -1.2355 -1.2206 -0.8010 -0.7800 -0.6534 -0.6259 -0.1197 -0.0976 0.0222 0.0441 3.7793 3.7806 4.2076 4.2108 5.0709 5.0720 5.4368 5.4394 5.6227 5.6257 5.9205 5.9219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1642 0.2029 ( 6787 PWs) bands (ev): -38.2919 -38.2919 -38.2850 -38.2850 -19.5676 -19.5666 -19.5449 -19.5438 -19.2181 -19.2134 -19.1898 -19.1845 -19.1378 -19.1339 -19.1246 -19.1207 -11.7459 -11.7457 -11.7452 -11.7440 -11.7423 -11.7411 -11.7409 -11.7399 -11.3390 -11.3385 -11.3370 -11.3367 -11.2446 -11.2441 -11.2434 -11.2425 -11.2360 -11.2349 -11.2345 -11.2338 -4.9191 -4.9185 -4.7127 -4.7118 -1.4242 -1.4013 -1.0928 -1.0899 -0.7778 -0.7545 -0.4675 -0.4344 -0.1801 -0.1732 -0.0634 -0.0380 3.6709 3.6727 4.3491 4.3530 5.0853 5.0879 5.2343 5.2384 5.4847 5.4909 5.5440 5.5480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3285-0.2406 ( 6771 PWs) bands (ev): -38.2918 -38.2918 -38.2850 -38.2850 -19.5676 -19.5666 -19.5450 -19.5437 -19.2182 -19.2135 -19.1897 -19.1845 -19.1378 -19.1340 -19.1245 -19.1207 -11.7461 -11.7456 -11.7452 -11.7445 -11.7422 -11.7410 -11.7406 -11.7400 -11.3392 -11.3385 -11.3374 -11.3364 -11.2443 -11.2438 -11.2434 -11.2425 -11.2359 -11.2353 -11.2348 -11.2335 -4.8532 -4.8522 -4.7249 -4.7238 -1.3952 -1.3805 -1.2249 -1.2098 -0.8113 -0.7810 -0.6545 -0.6347 -0.0992 -0.0799 0.0291 0.0527 3.5833 3.5856 4.2158 4.2190 5.0354 5.0358 5.3183 5.3218 5.6390 5.6400 5.9009 5.9042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0114 ev ! total energy = -501.49274040 Ry Harris-Foulkes estimate = -501.49274040 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.06320674 Ry hartree contribution = 208.34354763 Ry xc contribution = -116.76513306 Ry ewald contribution = -228.00776261 Ry smearing contrib. (-TS) = -0.00018562 Ry convergence has been achieved in 10 iterations Writing output data file CaGaH4.save init_run : 10.27s CPU 5.48s WALL ( 1 calls) electrons : 283.81s CPU 150.39s WALL ( 1 calls) Called by init_run: wfcinit : 8.93s CPU 4.67s WALL ( 1 calls) potinit : 0.29s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 242.80s CPU 128.90s WALL ( 10 calls) sum_band : 37.26s CPU 19.56s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.13s CPU 0.06s WALL ( 11 calls) newd : 3.58s CPU 1.84s WALL ( 11 calls) mix_rho : 0.20s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.43s WALL ( 1092 calls) cegterg : 234.38s CPU 124.59s WALL ( 520 calls) Called by sum_band: sum_band:bec : 7.79s CPU 3.95s WALL ( 520 calls) addusdens : 1.40s CPU 0.91s WALL ( 10 calls) Called by *egterg: h_psi : 127.79s CPU 67.54s WALL ( 3129 calls) s_psi : 9.99s CPU 5.09s WALL ( 3129 calls) g_psi : 0.28s CPU 0.15s WALL ( 2557 calls) cdiaghg : 76.26s CPU 40.98s WALL ( 3077 calls) cegterg:over : 10.23s CPU 5.30s WALL ( 2557 calls) cegterg:upda : 8.84s CPU 4.82s WALL ( 2557 calls) cegterg:last : 2.04s CPU 1.20s WALL ( 527 calls) cdiaghg:chol : 4.28s CPU 2.29s WALL ( 3077 calls) cdiaghg:inve : 2.61s CPU 1.44s WALL ( 3077 calls) cdiaghg:para : 4.50s CPU 2.49s WALL ( 6154 calls) Called by h_psi: h_psi:vloc : 105.70s CPU 56.24s WALL ( 3129 calls) h_psi:vnl : 21.54s CPU 11.04s WALL ( 3129 calls) add_vuspsi : 12.38s CPU 6.33s WALL ( 3129 calls) General routines calbec : 12.00s CPU 6.22s WALL ( 3649 calls) fft : 0.47s CPU 0.25s WALL ( 325 calls) ffts : 0.06s CPU 0.03s WALL ( 84 calls) fftw : 121.16s CPU 64.31s WALL ( 452796 calls) interpolate : 0.13s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 59.66s CPU 31.00s WALL ( 453205 calls) PWSCF : 5m 0.13s CPU 2m44.31s WALL This run was terminated on: 2:36:51 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=