Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 8:39 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 46 25 7 1932 806 130 Max 47 26 8 1937 831 136 Sum 3315 1867 553 139307 58811 9581 bravais-lattice index = 14 lattice parameter (alat) = 10.9264 a.u. unit-cell volume = 1394.6835 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.926396 celldm(2)= 1.067278 celldm(3)= 1.139398 celldm(4)= -0.374768 celldm(5)= -0.310179 celldm(6)= 0.054253 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.057903 1.065706 0.000000 ) a(3) = ( -0.353417 -0.408438 1.003246 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.054333 0.330154 ) b(2) = ( 0.000000 0.938345 0.382016 ) b(3) = ( 0.000000 0.000000 0.996764 ) 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 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 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 0.2491911), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4983822), wk = 0.0156250 k( 4) = ( 0.0000000 0.2345863 0.0955039), wk = 0.0312500 k( 5) = ( 0.0000000 0.2345863 0.3446950), wk = 0.0312500 k( 6) = ( 0.0000000 0.2345863 -0.4028782), wk = 0.0312500 k( 7) = ( 0.0000000 0.2345863 -0.1536871), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4691726 -0.1910079), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4691726 0.0581832), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4691726 -0.6893900), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0135833 0.0825384), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0135833 0.3317295), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0135833 -0.4158438), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0135833 -0.1666527), wk = 0.0312500 k( 15) = ( 0.2500000 0.2210030 0.1780423), wk = 0.0312500 k( 16) = ( 0.2500000 0.2210030 0.4272334), wk = 0.0312500 k( 17) = ( 0.2500000 0.2210030 -0.3203398), wk = 0.0312500 k( 18) = ( 0.2500000 0.2210030 -0.0711487), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4827559 -0.1084695), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4827559 0.1407216), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4827559 -0.6068516), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4827559 -0.3576606), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2481696 -0.0129655), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2481696 0.2362255), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2481696 -0.5113477), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2481696 -0.2621566), wk = 0.0312500 k( 27) = ( -0.5000000 0.0271666 -0.1650768), wk = 0.0156250 k( 28) = ( -0.5000000 0.0271666 0.0841143), wk = 0.0312500 k( 29) = ( -0.5000000 0.0271666 -0.6634590), wk = 0.0156250 k( 30) = ( -0.5000000 0.2617529 -0.0695729), wk = 0.0312500 k( 31) = ( -0.5000000 0.2617529 0.1796182), wk = 0.0312500 k( 32) = ( -0.5000000 0.2617529 -0.5679550), wk = 0.0312500 k( 33) = ( -0.5000000 0.2617529 -0.3187639), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4420060 -0.3560847), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4420060 -0.1068936), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4420060 -0.8544668), 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: 139307 G-vectors FFT dimensions: ( 64, 72, 72) Smooth grid: 58811 G-vectors FFT dimensions: ( 48, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 212, 94) NL pseudopotentials 0.36 Mb ( 106, 224) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1934) G-vector shells 0.01 Mb ( 1934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 212, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.64 Mb ( 224, 2, 94) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 77.99899, renormalised to 78.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 17.7 secs total energy = -365.31826927 Ry Harris-Foulkes estimate = -366.86384741 Ry estimated scf accuracy < 2.41126287 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 3.8 total cpu time spent up to now is 30.3 secs total energy = -365.74204498 Ry Harris-Foulkes estimate = -366.37329909 Ry estimated scf accuracy < 1.13827939 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.3 secs total energy = -366.01289517 Ry Harris-Foulkes estimate = -366.07762859 Ry estimated scf accuracy < 0.12985294 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.4 total cpu time spent up to now is 50.4 secs total energy = -366.03801539 Ry Harris-Foulkes estimate = -366.05057277 Ry estimated scf accuracy < 0.02488275 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 3.3 total cpu time spent up to now is 61.6 secs total energy = -366.04182162 Ry Harris-Foulkes estimate = -366.04841279 Ry estimated scf accuracy < 0.01898549 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 2.0 total cpu time spent up to now is 70.0 secs total energy = -366.04478595 Ry Harris-Foulkes estimate = -366.04551893 Ry estimated scf accuracy < 0.00186908 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 3.4 total cpu time spent up to now is 80.7 secs total energy = -366.04518154 Ry Harris-Foulkes estimate = -366.04522216 Ry estimated scf accuracy < 0.00010140 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 90.2 secs total energy = -366.04520260 Ry Harris-Foulkes estimate = -366.04520386 Ry estimated scf accuracy < 0.00000306 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.6 total cpu time spent up to now is 101.1 secs total energy = -366.04520356 Ry Harris-Foulkes estimate = -366.04520408 Ry estimated scf accuracy < 0.00000120 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 110.6 secs total energy = -366.04520385 Ry Harris-Foulkes estimate = -366.04520385 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 2.4 total cpu time spent up to now is 121.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7381 PWs) bands (ev): -19.5015 -19.5015 -19.4519 -19.4519 -15.9766 -15.9766 -15.4909 -15.4909 -15.2585 -15.2585 -15.2471 -15.2471 -11.0286 -11.0286 -8.4208 -8.4208 -5.8879 -5.8879 -5.6203 -5.6203 -5.0483 -5.0483 -4.3898 -4.3898 -3.9450 -3.9450 -3.9266 -3.9266 -3.8492 -3.8492 -3.6766 -3.6766 -3.5820 -3.5820 -3.3386 -3.3386 -3.0568 -3.0568 -2.3952 -2.3952 -2.3335 -2.3335 -2.2864 -2.2864 -1.2433 -1.2433 -0.6262 -0.6262 -0.4188 -0.4188 0.2807 0.2807 0.4601 0.4601 0.6539 0.6539 0.7199 0.7199 0.9221 0.9221 0.9831 0.9831 1.1357 1.1357 1.2195 1.2195 1.6208 1.6208 1.8317 1.8317 2.0170 2.0170 2.3305 2.3305 2.7319 2.7319 2.7370 2.7370 6.1831 6.1831 7.0504 7.0504 7.3644 7.3644 7.4100 7.4100 8.1139 8.1139 8.9081 8.9081 9.5237 9.5237 9.5373 9.5373 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 0.0000 0.0000 0.0000 0.0000 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 0.2492 ( 7359 PWs) bands (ev): -19.4981 -19.4981 -19.4549 -19.4549 -15.9702 -15.9702 -15.5008 -15.5008 -15.2619 -15.2619 -15.2441 -15.2441 -11.0193 -11.0193 -8.4293 -8.4293 -5.9070 -5.9070 -5.5914 -5.5914 -5.0900 -5.0900 -4.3318 -4.3318 -4.0127 -4.0127 -3.8635 -3.8635 -3.8048 -3.8048 -3.6804 -3.6804 -3.5872 -3.5872 -3.3850 -3.3850 -2.9831 -2.9831 -2.5656 -2.5656 -2.3779 -2.3779 -2.1517 -2.1517 -1.2466 -1.2466 -0.6607 -0.6607 -0.3952 -0.3952 0.2859 0.2859 0.5035 0.5035 0.6526 0.6526 0.7274 0.7274 0.9232 0.9232 0.9996 0.9996 1.1202 1.1202 1.1925 1.1925 1.5916 1.5916 1.8405 1.8405 2.0166 2.0166 2.3726 2.3726 2.6715 2.6715 2.7528 2.7528 6.2146 6.2146 6.7730 6.7730 7.3824 7.3824 7.7120 7.7120 8.0878 8.0878 8.8530 8.8530 9.3798 9.3798 9.8051 9.8051 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4984 ( 7340 PWs) bands (ev): -19.4941 -19.4941 -19.4585 -19.4585 -15.9636 -15.9636 -15.5108 -15.5108 -15.2647 -15.2647 -15.2417 -15.2417 -11.0099 -11.0099 -8.4380 -8.4380 -5.9228 -5.9228 -5.5647 -5.5647 -5.1281 -5.1281 -4.2288 -4.2288 -4.1151 -4.1151 -3.8527 -3.8527 -3.7891 -3.7891 -3.6194 -3.6194 -3.5121 -3.5121 -3.4859 -3.4859 -2.9243 -2.9243 -2.6991 -2.6991 -2.3760 -2.3760 -2.1110 -2.1110 -1.2524 -1.2524 -0.6915 -0.6915 -0.3744 -0.3744 0.3428 0.3428 0.4700 0.4700 0.6631 0.6631 0.7559 0.7559 0.9416 0.9416 1.0135 1.0135 1.1019 1.1019 1.1383 1.1383 1.6157 1.6157 1.8524 1.8524 2.0077 2.0077 2.3046 2.3046 2.6965 2.6965 2.7553 2.7553 6.2694 6.2694 6.5927 6.5927 7.4269 7.4269 7.8697 7.8697 8.0013 8.0013 8.7616 8.7616 9.4120 9.4120 9.7048 9.7048 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 0.0000 0.0000 0.0000 0.0000 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 0.2346 0.0955 ( 7359 PWs) bands (ev): -19.4942 -19.4942 -19.4588 -19.4588 -15.9762 -15.9762 -15.4908 -15.4908 -15.2582 -15.2582 -15.2476 -15.2476 -11.0270 -11.0270 -8.4250 -8.4250 -5.8893 -5.8893 -5.6271 -5.6271 -5.0875 -5.0875 -4.3342 -4.3342 -3.9729 -3.9729 -3.9405 -3.9405 -3.8513 -3.8513 -3.7112 -3.7112 -3.6086 -3.6086 -3.3492 -3.3492 -2.9273 -2.9273 -2.4804 -2.4804 -2.3714 -2.3714 -2.2150 -2.2150 -1.2349 -1.2349 -0.6480 -0.6480 -0.3028 -0.3028 0.2557 0.2557 0.4607 0.4607 0.6450 0.6450 0.7173 0.7173 0.9070 0.9070 0.9694 0.9694 1.1323 1.1323 1.2334 1.2334 1.6313 1.6313 1.8761 1.8761 2.0655 2.0655 2.2865 2.2865 2.7018 2.7018 2.7925 2.7925 6.0630 6.0630 6.8908 6.8908 7.1350 7.1350 7.8748 7.8748 8.1834 8.1834 9.1232 9.1232 9.5030 9.5030 9.6147 9.6147 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 0.0000 0.0000 0.0000 0.0000 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 0.2346 0.3447 ( 7334 PWs) bands (ev): -19.4893 -19.4893 -19.4632 -19.4632 -15.9698 -15.9698 -15.5006 -15.5006 -15.2620 -15.2620 -15.2442 -15.2442 -11.0176 -11.0176 -8.4335 -8.4335 -5.9085 -5.9085 -5.5966 -5.5966 -5.1190 -5.1190 -4.2615 -4.2615 -4.0587 -4.0587 -3.9584 -3.9584 -3.7841 -3.7841 -3.7189 -3.7189 -3.5837 -3.5837 -3.3347 -3.3347 -2.8909 -2.8909 -2.6271 -2.6271 -2.3705 -2.3705 -2.1446 -2.1446 -1.2423 -1.2423 -0.6699 -0.6699 -0.2893 -0.2893 0.2749 0.2749 0.4975 0.4975 0.6435 0.6435 0.7132 0.7132 0.9033 0.9033 0.9849 0.9849 1.1159 1.1159 1.2019 1.2019 1.6401 1.6401 1.8739 1.8739 2.0363 2.0363 2.3086 2.3086 2.7210 2.7210 2.7661 2.7661 6.0989 6.0989 6.6059 6.6059 7.3828 7.3828 7.9323 7.9323 8.2406 8.2406 8.8035 8.8035 9.2991 9.2991 9.9030 9.9030 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 0.0000 0.0000 0.0000 0.0000 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 0.2346-0.4029 ( 7342 PWs) bands (ev): -19.4889 -19.4889 -19.4634 -19.4634 -15.9635 -15.9635 -15.5095 -15.5095 -15.2614 -15.2614 -15.2450 -15.2450 -11.0094 -11.0094 -8.4458 -8.4458 -5.9253 -5.9253 -5.5683 -5.5683 -5.1524 -5.1524 -4.2090 -4.2090 -4.1090 -4.1090 -3.8717 -3.8717 -3.7761 -3.7761 -3.7058 -3.7058 -3.5280 -3.5280 -3.4182 -3.4182 -2.9406 -2.9406 -2.6314 -2.6314 -2.3756 -2.3756 -2.1466 -2.1466 -1.2547 -1.2547 -0.6696 -0.6696 -0.2899 -0.2899 0.3457 0.3457 0.4656 0.4656 0.6553 0.6553 0.7233 0.7233 0.9100 0.9100 1.0119 1.0119 1.1082 1.1082 1.1363 1.1363 1.7236 1.7236 1.7690 1.7690 2.0343 2.0343 2.3712 2.3712 2.6892 2.6892 2.7340 2.7340 6.1980 6.1980 6.5131 6.5131 7.5053 7.5053 8.0025 8.0025 8.0792 8.0792 8.6707 8.6707 9.4996 9.4996 9.7657 9.7657 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 0.0000 0.0000 0.0000 0.0000 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 0.2346-0.1537 ( 7351 PWs) bands (ev): -19.4939 -19.4939 -19.4589 -19.4589 -15.9701 -15.9701 -15.4994 -15.4994 -15.2570 -15.2570 -15.2491 -15.2491 -11.0188 -11.0188 -8.4372 -8.4372 -5.9096 -5.9096 -5.5950 -5.5950 -5.1240 -5.1240 -4.3094 -4.3094 -3.9879 -3.9879 -3.8636 -3.8636 -3.8094 -3.8094 -3.7150 -3.7150 -3.5761 -3.5761 -3.4204 -3.4204 -2.9819 -2.9819 -2.4635 -2.4635 -2.3959 -2.3959 -2.2151 -2.2151 -1.2472 -1.2472 -0.6477 -0.6477 -0.3035 -0.3035 0.2847 0.2847 0.5033 0.5033 0.6467 0.6467 0.7123 0.7123 0.9101 0.9101 0.9988 0.9988 1.1101 1.1101 1.1940 1.1940 1.6581 1.6581 1.7612 1.7612 2.0656 2.0656 2.4532 2.4532 2.6428 2.6428 2.7308 2.7308 6.1413 6.1413 6.7372 6.7372 7.3016 7.3016 7.9711 7.9711 8.0600 8.0600 9.0498 9.0498 9.3923 9.3923 9.7304 9.7304 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4692-0.1910 ( 7346 PWs) bands (ev): -19.4800 -19.4800 -19.4726 -19.4726 -15.9757 -15.9757 -15.4907 -15.4907 -15.2579 -15.2579 -15.2481 -15.2481 -11.0253 -11.0253 -8.4292 -8.4292 -5.8905 -5.8905 -5.6336 -5.6336 -5.1198 -5.1198 -4.2817 -4.2817 -4.0410 -4.0410 -3.9555 -3.9555 -3.8848 -3.8848 -3.6698 -3.6698 -3.6305 -3.6305 -3.3157 -3.3157 -2.8618 -2.8618 -2.5248 -2.5248 -2.3977 -2.3977 -2.1847 -2.1847 -1.2289 -1.2289 -0.6531 -0.6531 -0.1908 -0.1908 0.2193 0.2193 0.4621 0.4621 0.6409 0.6409 0.6900 0.6900 0.8958 0.8958 0.9504 0.9504 1.1226 1.1226 1.2472 1.2472 1.7312 1.7312 1.8947 1.8947 2.1070 2.1070 2.2073 2.2073 2.6711 2.6711 2.8504 2.8504 5.9607 5.9607 6.7096 6.7096 7.1410 7.1410 8.0646 8.0646 8.4269 8.4269 9.1570 9.1570 9.4261 9.4261 9.5797 9.5797 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4692 0.0582 ( 7361 PWs) bands (ev): -19.4795 -19.4795 -19.4729 -19.4729 -15.9697 -15.9697 -15.4992 -15.4992 -15.2571 -15.2571 -15.2492 -15.2492 -11.0172 -11.0172 -8.4414 -8.4414 -5.9110 -5.9110 -5.6001 -5.6001 -5.1519 -5.1519 -4.2402 -4.2402 -4.0187 -4.0187 -3.9654 -3.9654 -3.8325 -3.8325 -3.7126 -3.7126 -3.5942 -3.5942 -3.3508 -3.3508 -2.8882 -2.8882 -2.5779 -2.5779 -2.3383 -2.3383 -2.2087 -2.2087 -1.2431 -1.2431 -0.6503 -0.6503 -0.1935 -0.1935 0.2645 0.2645 0.4954 0.4954 0.6330 0.6330 0.6962 0.6962 0.8882 0.8882 0.9798 0.9798 1.1116 1.1116 1.2041 1.2041 1.7219 1.7219 1.7849 1.7849 2.0775 2.0775 2.3986 2.3986 2.6589 2.6589 2.7757 2.7757 6.0323 6.0323 6.5646 6.5646 7.3758 7.3758 8.0302 8.0302 8.3774 8.3774 8.7766 8.7766 9.4415 9.4415 9.8612 9.8612 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4692-0.6894 ( 7348 PWs) bands (ev): -19.4788 -19.4788 -19.4733 -19.4733 -15.9634 -15.9634 -15.5081 -15.5081 -15.2533 -15.2533 -15.2531 -15.2531 -11.0090 -11.0090 -8.4537 -8.4537 -5.9277 -5.9277 -5.5721 -5.5721 -5.1794 -5.1794 -4.1663 -4.1663 -4.0957 -4.0957 -3.8350 -3.8350 -3.8222 -3.8222 -3.7787 -3.7787 -3.5608 -3.5608 -3.3890 -3.3890 -2.9395 -2.9395 -2.5302 -2.5302 -2.4119 -2.4119 -2.1793 -2.1793 -1.2521 -1.2521 -0.6488 -0.6488 -0.1982 -0.1982 0.3421 0.3421 0.4588 0.4588 0.6525 0.6525 0.6869 0.6869 0.8787 0.8787 1.0124 1.0124 1.1211 1.1211 1.1371 1.1371 1.6544 1.6544 1.8606 1.8606 2.0723 2.0723 2.4469 2.4469 2.6570 2.6570 2.7076 2.7076 6.1205 6.1205 6.4489 6.4489 7.5740 7.5740 8.0017 8.0017 8.4259 8.4259 8.5252 8.5252 9.5130 9.5130 9.7436 9.7436 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0136 0.0825 ( 7349 PWs) bands (ev): -19.4989 -19.4989 -19.4521 -19.4521 -15.9519 -15.9519 -15.5338 -15.5338 -15.2526 -15.2526 -15.2442 -15.2442 -11.0377 -11.0377 -8.4169 -8.4169 -5.8658 -5.8658 -5.6625 -5.6625 -5.0203 -5.0203 -4.2494 -4.2494 -3.9921 -3.9921 -3.8887 -3.8887 -3.7199 -3.7199 -3.6794 -3.6794 -3.5674 -3.5674 -3.3899 -3.3899 -3.0593 -3.0593 -2.6406 -2.6406 -2.3900 -2.3900 -2.1225 -2.1225 -1.3494 -1.3494 -0.6706 -0.6706 -0.3731 -0.3731 0.2862 0.2862 0.4484 0.4484 0.5492 0.5492 0.6789 0.6789 0.8410 0.8410 0.9688 0.9688 1.1009 1.1009 1.1944 1.1944 1.5638 1.5638 1.9990 1.9990 2.1433 2.1433 2.4474 2.4474 2.6676 2.6676 2.9264 2.9264 6.4003 6.4003 6.5479 6.5479 7.3409 7.3409 7.6013 7.6013 7.9068 7.9068 8.3038 8.3038 9.3512 9.3512 9.9570 9.9570 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0136 0.3317 ( 7360 PWs) bands (ev): -19.4953 -19.4953 -19.4553 -19.4553 -15.9423 -15.9423 -15.5507 -15.5507 -15.2519 -15.2519 -15.2414 -15.2414 -11.0291 -11.0291 -8.4251 -8.4251 -5.8863 -5.8863 -5.6240 -5.6240 -5.0571 -5.0571 -4.1468 -4.1468 -4.0963 -4.0963 -3.8668 -3.8668 -3.7495 -3.7495 -3.6410 -3.6410 -3.5387 -3.5387 -3.4487 -3.4487 -2.9775 -2.9775 -2.6479 -2.6479 -2.4055 -2.4055 -2.1714 -2.1714 -1.3384 -1.3384 -0.6834 -0.6834 -0.3617 -0.3617 0.3412 0.3412 0.4535 0.4535 0.5608 0.5608 0.6455 0.6455 0.8164 0.8164 0.9918 0.9918 1.0922 1.0922 1.1777 1.1777 1.5484 1.5484 1.9433 1.9433 2.1798 2.1798 2.5863 2.5863 2.6698 2.6698 2.7896 2.7896 6.2260 6.2260 6.7111 6.7111 7.4264 7.4264 7.5790 7.5790 7.8930 7.8930 8.3616 8.3616 9.3959 9.3959 9.8618 9.8618 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0136-0.4158 ( 7337 PWs) bands (ev): -19.4939 -19.4939 -19.4565 -19.4565 -15.9515 -15.9515 -15.5311 -15.5311 -15.2557 -15.2557 -15.2467 -15.2467 -11.0386 -11.0386 -8.4174 -8.4174 -5.9031 -5.9031 -5.5972 -5.5972 -5.0351 -5.0351 -4.2455 -4.2455 -3.9762 -3.9762 -3.8776 -3.8776 -3.8189 -3.8189 -3.6434 -3.6434 -3.5583 -3.5583 -3.4223 -3.4223 -2.9688 -2.9688 -2.5138 -2.5138 -2.4121 -2.4121 -2.2630 -2.2630 -1.3375 -1.3375 -0.6636 -0.6636 -0.3819 -0.3819 0.3117 0.3117 0.4167 0.4167 0.5832 0.5832 0.6095 0.6095 0.8298 0.8298 0.9850 0.9850 1.0876 1.0876 1.2186 1.2186 1.5553 1.5553 1.8054 1.8054 2.2484 2.2484 2.5492 2.5492 2.6549 2.6549 2.8976 2.8976 6.1784 6.1784 7.1662 7.1662 7.5434 7.5434 7.6397 7.6397 7.7677 7.7677 8.5488 8.5488 9.0052 9.0052 9.5437 9.5437 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0136-0.1667 ( 7362 PWs) bands (ev): -19.4977 -19.4977 -19.4531 -19.4531 -15.9606 -15.9606 -15.5142 -15.5142 -15.2572 -15.2572 -15.2492 -15.2492 -11.0472 -11.0472 -8.4093 -8.4093 -5.8867 -5.8867 -5.6316 -5.6316 -4.9973 -4.9973 -4.2908 -4.2908 -3.9426 -3.9426 -3.8917 -3.8917 -3.7852 -3.7852 -3.6659 -3.6659 -3.6003 -3.6003 -3.3800 -3.3800 -3.0365 -3.0365 -2.4753 -2.4753 -2.4478 -2.4478 -2.1964 -2.1964 -1.3467 -1.3467 -0.6511 -0.6511 -0.3896 -0.3896 0.2480 0.2480 0.4440 0.4440 0.5574 0.5574 0.6209 0.6209 0.8723 0.8723 0.9687 0.9687 1.0893 1.0893 1.2125 1.2125 1.5676 1.5676 1.8662 1.8662 2.2412 2.2412 2.4380 2.4380 2.6128 2.6128 3.0309 3.0309 6.2744 6.2744 7.0202 7.0202 7.4085 7.4085 7.6103 7.6103 8.0610 8.0610 8.4617 8.4617 8.7522 8.7522 9.8671 9.8671 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 0.0000 0.0000 0.0000 0.0000 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 0.2210 0.1780 ( 7354 PWs) bands (ev): -19.4914 -19.4914 -19.4593 -19.4593 -15.9505 -15.9505 -15.5321 -15.5321 -15.2570 -15.2570 -15.2426 -15.2426 -11.0372 -11.0372 -8.4187 -8.4187 -5.8809 -5.8809 -5.6573 -5.6573 -5.0503 -5.0503 -4.2499 -4.2499 -4.0136 -4.0136 -3.8454 -3.8454 -3.7419 -3.7419 -3.6499 -3.6499 -3.6205 -3.6205 -3.4055 -3.4055 -3.0193 -3.0193 -2.5117 -2.5117 -2.4106 -2.4106 -2.2437 -2.2437 -1.3188 -1.3188 -0.6807 -0.6807 -0.2638 -0.2638 0.2513 0.2513 0.4453 0.4453 0.5398 0.5398 0.6779 0.6779 0.8284 0.8284 0.9595 0.9595 1.0800 1.0800 1.1895 1.1895 1.6734 1.6734 1.9913 1.9913 2.2647 2.2647 2.4031 2.4031 2.5703 2.5703 2.9210 2.9210 6.3266 6.3266 6.4816 6.4816 7.3468 7.3468 7.6639 7.6639 8.1131 8.1131 8.4668 8.4668 9.4659 9.4659 9.8869 9.8869 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 0.0000 0.0000 0.0000 0.0000 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 0.2210 0.4272 ( 7346 PWs) bands (ev): -19.4878 -19.4878 -19.4625 -19.4625 -15.9423 -15.9423 -15.5445 -15.5445 -15.2577 -15.2577 -15.2413 -15.2413 -11.0295 -11.0295 -8.4249 -8.4249 -5.8935 -5.8935 -5.6302 -5.6302 -5.0914 -5.0914 -4.1766 -4.1766 -4.0880 -4.0880 -3.7950 -3.7950 -3.7722 -3.7722 -3.6720 -3.6720 -3.5464 -3.5464 -3.4273 -3.4273 -2.9890 -2.9890 -2.5418 -2.5418 -2.4408 -2.4408 -2.2339 -2.2339 -1.3271 -1.3271 -0.6775 -0.6775 -0.2864 -0.2864 0.3349 0.3349 0.4341 0.4341 0.5598 0.5598 0.6317 0.6317 0.8153 0.8153 0.9852 0.9852 1.0878 1.0878 1.1739 1.1739 1.6504 1.6504 2.0767 2.0767 2.1946 2.1946 2.5081 2.5081 2.6285 2.6285 2.7080 2.7080 6.1705 6.1705 6.7603 6.7603 7.4778 7.4778 7.5854 7.5854 8.0332 8.0332 8.6758 8.6758 9.0762 9.0762 9.4550 9.4550 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 0.0000 0.0000 0.0000 0.0000 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 0.2210-0.3203 ( 7356 PWs) bands (ev): -19.4894 -19.4894 -19.4609 -19.4609 -15.9513 -15.9513 -15.5256 -15.5256 -15.2554 -15.2554 -15.2512 -15.2512 -11.0392 -11.0392 -8.4234 -8.4234 -5.9031 -5.9031 -5.6025 -5.6025 -5.0553 -5.0553 -4.2927 -4.2927 -3.9867 -3.9867 -3.8437 -3.8437 -3.7823 -3.7823 -3.7161 -3.7161 -3.4745 -3.4745 -3.4107 -3.4107 -2.9808 -2.9808 -2.6286 -2.6286 -2.3655 -2.3655 -2.2047 -2.2047 -1.3499 -1.3499 -0.6656 -0.6656 -0.2924 -0.2924 0.3037 0.3037 0.4143 0.4143 0.5514 0.5514 0.6027 0.6027 0.8214 0.8214 0.9874 0.9874 1.0902 1.0902 1.2198 1.2198 1.5972 1.5972 1.9315 1.9315 2.2570 2.2570 2.5135 2.5135 2.6203 2.6203 2.8238 2.8238 6.1411 6.1411 7.0935 7.0935 7.5741 7.5741 7.7700 7.7700 8.1748 8.1748 8.4713 8.4713 8.9561 8.9561 9.2178 9.2178 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 0.0000 0.0000 0.0000 0.0000 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 0.2210-0.0711 ( 7339 PWs) bands (ev): -19.4926 -19.4926 -19.4580 -19.4580 -15.9590 -15.9590 -15.5133 -15.5133 -15.2588 -15.2588 -15.2489 -15.2489 -11.0468 -11.0468 -8.4174 -8.4174 -5.8918 -5.8918 -5.6278 -5.6278 -5.0111 -5.0111 -4.3256 -4.3256 -3.9605 -3.9605 -3.8727 -3.8727 -3.7792 -3.7792 -3.7093 -3.7093 -3.5439 -3.5439 -3.3733 -3.3733 -3.0068 -3.0068 -2.5521 -2.5521 -2.4397 -2.4397 -2.1526 -2.1526 -1.3456 -1.3456 -0.6688 -0.6688 -0.2689 -0.2689 0.2255 0.2255 0.4314 0.4314 0.5461 0.5461 0.6254 0.6254 0.8507 0.8507 0.9685 0.9685 1.0725 1.0725 1.2140 1.2140 1.6262 1.6262 1.9083 1.9083 2.2626 2.2626 2.4047 2.4047 2.5891 2.5891 3.0184 3.0184 6.1967 6.1967 6.9855 6.9855 7.2356 7.2356 7.9564 7.9564 8.0696 8.0696 8.6085 8.6085 8.9682 8.9682 9.6427 9.6427 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4828-0.1085 ( 7344 PWs) bands (ev): -19.4780 -19.4780 -19.4724 -19.4724 -15.9502 -15.9502 -15.5260 -15.5260 -15.2593 -15.2593 -15.2462 -15.2462 -11.0368 -11.0368 -8.4207 -8.4207 -5.8800 -5.8800 -5.6733 -5.6733 -5.1009 -5.1009 -4.2321 -4.2321 -3.9948 -3.9948 -3.8155 -3.8155 -3.7705 -3.7705 -3.6882 -3.6882 -3.6014 -3.6014 -3.4040 -3.4040 -3.0079 -3.0079 -2.5037 -2.5037 -2.3613 -2.3613 -2.2838 -2.2838 -1.3060 -1.3060 -0.6106 -0.6106 -0.2938 -0.2938 0.2818 0.2818 0.4570 0.4570 0.5417 0.5417 0.6766 0.6766 0.8460 0.8460 0.9553 0.9553 1.0734 1.0734 1.1871 1.1871 1.6200 1.6200 1.9774 1.9774 2.2828 2.2828 2.4272 2.4272 2.5208 2.5208 2.9451 2.9451 6.3833 6.3833 6.5192 6.5192 7.3218 7.3218 7.5848 7.5848 8.3751 8.3751 8.8291 8.8291 9.1112 9.1112 9.7587 9.7587 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4828 0.1407 ( 7349 PWs) bands (ev): -19.4772 -19.4772 -19.4729 -19.4729 -15.9419 -15.9419 -15.5394 -15.5394 -15.2587 -15.2587 -15.2444 -15.2444 -11.0292 -11.0292 -8.4332 -8.4332 -5.8848 -5.8848 -5.6477 -5.6477 -5.1301 -5.1301 -4.1370 -4.1370 -4.0982 -4.0982 -3.7915 -3.7915 -3.7612 -3.7612 -3.7172 -3.7172 -3.5227 -3.5227 -3.4285 -3.4285 -2.9498 -2.9498 -2.7014 -2.7014 -2.3618 -2.3618 -2.1554 -2.1554 -1.3352 -1.3352 -0.6190 -0.6190 -0.2912 -0.2912 0.3358 0.3358 0.4429 0.4429 0.5569 0.5569 0.6454 0.6454 0.8201 0.8201 0.9971 0.9971 1.0968 1.0968 1.1683 1.1683 1.5622 1.5622 2.0621 2.0621 2.2056 2.2056 2.5339 2.5339 2.6270 2.6270 2.7118 2.7118 6.2050 6.2050 6.8187 6.8187 7.4590 7.4590 7.6009 7.6009 8.3528 8.3528 8.6151 8.6151 8.9505 8.9505 9.4190 9.4190 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4828-0.6069 ( 7334 PWs) bands (ev): -19.4771 -19.4771 -19.4731 -19.4731 -15.9494 -15.9494 -15.5250 -15.5250 -15.2575 -15.2575 -15.2504 -15.2504 -11.0379 -11.0379 -8.4337 -8.4337 -5.8996 -5.8996 -5.6071 -5.6071 -5.0829 -5.0829 -4.2361 -4.2361 -4.0408 -4.0408 -3.8894 -3.8894 -3.7949 -3.7949 -3.7174 -3.7174 -3.5112 -3.5112 -3.3304 -3.3304 -2.9564 -2.9564 -2.6655 -2.6655 -2.3815 -2.3815 -2.1223 -2.1223 -1.3446 -1.3446 -0.6168 -0.6168 -0.2703 -0.2703 0.3177 0.3177 0.4069 0.4069 0.5525 0.5525 0.6028 0.6028 0.8130 0.8130 0.9941 0.9941 1.0875 1.0875 1.2153 1.2153 1.5026 1.5026 1.8878 1.8878 2.2335 2.2335 2.4918 2.4918 2.6918 2.6918 2.9064 2.9064 6.1579 6.1579 6.9429 6.9429 7.6019 7.6019 7.8974 7.8974 8.2108 8.2108 8.6229 8.6229 8.9753 8.9753 9.3277 9.3277 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4828-0.3577 ( 7325 PWs) bands (ev): -19.4780 -19.4780 -19.4725 -19.4725 -15.9573 -15.9573 -15.5116 -15.5116 -15.2608 -15.2608 -15.2499 -15.2499 -11.0455 -11.0455 -8.4213 -8.4213 -5.8963 -5.8963 -5.6317 -5.6317 -5.0512 -5.0512 -4.2965 -4.2965 -3.9738 -3.9738 -3.8959 -3.8959 -3.7995 -3.7995 -3.7325 -3.7325 -3.5468 -3.5468 -3.3276 -3.3276 -3.0005 -3.0005 -2.4971 -2.4971 -2.3752 -2.3752 -2.2413 -2.2413 -1.3159 -1.3159 -0.6047 -0.6047 -0.2735 -0.2735 0.2480 0.2480 0.4251 0.4251 0.5456 0.5456 0.6235 0.6235 0.8482 0.8482 0.9571 0.9571 1.0672 1.0672 1.2081 1.2081 1.5898 1.5898 1.8533 1.8533 2.2612 2.2612 2.4368 2.4368 2.5632 2.5632 3.1012 3.1012 6.2184 6.2184 6.9358 6.9358 7.1762 7.1762 7.8589 7.8589 8.4809 8.4809 8.6361 8.6361 9.1314 9.1314 9.4630 9.4630 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2482-0.0130 ( 7356 PWs) bands (ev): -19.4926 -19.4926 -19.4581 -19.4581 -15.9516 -15.9516 -15.5279 -15.5279 -15.2531 -15.2531 -15.2496 -15.2496 -11.0372 -11.0372 -8.4191 -8.4191 -5.8648 -5.8648 -5.6786 -5.6786 -5.0774 -5.0774 -4.2153 -4.2153 -3.9501 -3.9501 -3.8293 -3.8293 -3.7885 -3.7885 -3.6873 -3.6873 -3.5870 -3.5870 -3.4443 -3.4443 -3.0107 -3.0107 -2.6373 -2.6373 -2.3378 -2.3378 -2.1614 -2.1614 -1.3322 -1.3322 -0.5874 -0.5874 -0.4099 -0.4099 0.3144 0.3144 0.4633 0.4633 0.5430 0.5430 0.6854 0.6854 0.8635 0.8635 0.9575 0.9575 1.0928 1.0928 1.1916 1.1916 1.5018 1.5018 1.9955 1.9955 2.1680 2.1680 2.4605 2.4605 2.6153 2.6153 2.9526 2.9526 6.4613 6.4613 6.5839 6.5839 7.3278 7.3278 7.5379 7.5379 8.0616 8.0616 8.6001 8.6001 9.0308 9.0308 10.0598 10.0598 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2482 0.2362 ( 7354 PWs) bands (ev): -19.4909 -19.4909 -19.4595 -19.4595 -15.9418 -15.9418 -15.5457 -15.5457 -15.2514 -15.2514 -15.2458 -15.2458 -11.0287 -11.0287 -8.4334 -8.4334 -5.8778 -5.8778 -5.6413 -5.6413 -5.0963 -5.0963 -4.1455 -4.1455 -4.0731 -4.0731 -3.8696 -3.8696 -3.7274 -3.7274 -3.6650 -3.6650 -3.5112 -3.5112 -3.4692 -3.4692 -2.9491 -2.9491 -2.7552 -2.7552 -2.3681 -2.3681 -2.0977 -2.0977 -1.3457 -1.3457 -0.6200 -0.6200 -0.3739 -0.3739 0.3451 0.3451 0.4648 0.4648 0.5571 0.5571 0.6567 0.6567 0.8249 0.8249 1.0017 1.0017 1.1031 1.1031 1.1731 1.1731 1.4726 1.4726 1.9194 1.9194 2.1910 2.1910 2.6013 2.6013 2.6788 2.6788 2.7845 2.7845 6.2633 6.2633 6.7890 6.7890 7.4048 7.4048 7.5284 7.5284 8.0299 8.0299 8.5311 8.5311 9.3080 9.3080 9.5928 9.5928 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2482-0.5113 ( 7341 PWs) bands (ev): -19.4876 -19.4876 -19.4627 -19.4627 -15.9496 -15.9496 -15.5305 -15.5305 -15.2571 -15.2571 -15.2465 -15.2465 -11.0374 -11.0374 -8.4275 -8.4275 -5.8995 -5.8995 -5.6019 -5.6019 -5.0598 -5.0598 -4.1870 -4.1870 -4.0346 -4.0346 -3.9694 -3.9694 -3.7837 -3.7837 -3.6919 -3.6919 -3.5335 -3.5335 -3.3393 -3.3393 -2.9590 -2.9590 -2.5949 -2.5949 -2.3981 -2.3981 -2.1695 -2.1695 -1.3369 -1.3369 -0.6100 -0.6100 -0.3665 -0.3665 0.3260 0.3260 0.4120 0.4120 0.5732 0.5732 0.6322 0.6322 0.8210 0.8210 0.9915 0.9915 1.0881 1.0881 1.2131 1.2131 1.4733 1.4733 1.7356 1.7356 2.2268 2.2268 2.5353 2.5353 2.7206 2.7206 2.9772 2.9772 6.1924 6.1924 7.0010 7.0010 7.5253 7.5253 7.8137 7.8137 7.8657 7.8657 8.6550 8.6550 8.8200 8.8200 9.8291 9.8291 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2482-0.2622 ( 7344 PWs) bands (ev): -19.4896 -19.4896 -19.4609 -19.4609 -15.9589 -15.9589 -15.5126 -15.5126 -15.2586 -15.2586 -15.2508 -15.2508 -11.0459 -11.0459 -8.4132 -8.4132 -5.8914 -5.8914 -5.6354 -5.6354 -5.0394 -5.0394 -4.2344 -4.2344 -3.9940 -3.9940 -3.9050 -3.9050 -3.7910 -3.7910 -3.7424 -3.7424 -3.5613 -3.5613 -3.3439 -3.3439 -3.0093 -3.0093 -2.4134 -2.4134 -2.3707 -2.3707 -2.3161 -2.3161 -1.3186 -1.3186 -0.5772 -0.5772 -0.4014 -0.4014 0.2652 0.2652 0.4422 0.4422 0.5549 0.5549 0.6362 0.6362 0.8694 0.8694 0.9555 0.9555 1.0861 1.0861 1.2024 1.2024 1.5099 1.5099 1.8129 1.8129 2.2628 2.2628 2.4664 2.4664 2.5726 2.5726 3.1175 3.1175 6.2904 6.2904 7.0128 7.0128 7.2154 7.2154 7.7104 7.7104 8.2931 8.2931 8.3997 8.3997 9.2073 9.2073 9.5101 9.5101 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 0.0000 0.0000 0.0000 0.0000 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 0.0272-0.1651 ( 7362 PWs) bands (ev): -19.4962 -19.4962 -19.4524 -19.4524 -15.9184 -15.9184 -15.5892 -15.5892 -15.2447 -15.2447 -15.2393 -15.2393 -11.0478 -11.0478 -8.4131 -8.4131 -5.8348 -5.8348 -5.6953 -5.6953 -4.9794 -4.9794 -4.0688 -4.0688 -4.0530 -4.0530 -3.9188 -3.9188 -3.6709 -3.6709 -3.6537 -3.6537 -3.5918 -3.5918 -3.4012 -3.4012 -3.0465 -3.0465 -2.5958 -2.5958 -2.4311 -2.4311 -2.2348 -2.2348 -1.4415 -1.4415 -0.6851 -0.6851 -0.3407 -0.3407 0.2924 0.2924 0.4064 0.4064 0.5253 0.5253 0.5652 0.5652 0.7931 0.7931 0.9507 0.9507 1.0908 1.0908 1.1432 1.1432 1.4747 1.4747 2.3043 2.3043 2.3702 2.3702 2.5220 2.5220 2.5875 2.5875 2.9108 2.9108 6.4682 6.4682 6.6757 6.6757 7.1832 7.1832 7.3679 7.3679 7.8348 7.8348 7.8987 7.8987 9.6329 9.6330 10.0402 10.0402 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 0.0000 0.0000 0.0000 0.0000 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 0.0272 0.0841 ( 7365 PWs) bands (ev): -19.4950 -19.4950 -19.4534 -19.4534 -15.9309 -15.9309 -15.5648 -15.5648 -15.2483 -15.2483 -15.2466 -15.2466 -11.0566 -11.0566 -8.4061 -8.4061 -5.8601 -5.8601 -5.6678 -5.6678 -4.9630 -4.9630 -4.1372 -4.1372 -3.9403 -3.9403 -3.9292 -3.9292 -3.7476 -3.7476 -3.6330 -3.6330 -3.5469 -3.5469 -3.4368 -3.4368 -3.0316 -3.0316 -2.6536 -2.6536 -2.4039 -2.4039 -2.1992 -2.1992 -1.4304 -1.4304 -0.6804 -0.6804 -0.3587 -0.3587 0.2809 0.2809 0.3803 0.3803 0.4683 0.4683 0.5767 0.5767 0.8275 0.8275 0.9540 0.9540 1.0659 1.0659 1.1860 1.1860 1.4885 1.4885 1.9759 1.9759 2.4384 2.4384 2.5439 2.5439 2.8019 2.8019 2.9126 2.9126 6.4271 6.4271 6.8842 6.8842 7.4024 7.4024 7.4321 7.4321 7.8139 7.8139 8.0183 8.0183 9.0723 9.0723 9.9166 9.9166 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 0.0000 0.0000 0.0000 0.0000 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 0.0272-0.6635 ( 7352 PWs) bands (ev): -19.4938 -19.4938 -19.4545 -19.4545 -15.9421 -15.9421 -15.5402 -15.5402 -15.2555 -15.2555 -15.2515 -15.2515 -11.0654 -11.0654 -8.3989 -8.3989 -5.8782 -5.8782 -5.6486 -5.6486 -4.9465 -4.9465 -4.1588 -4.1588 -3.9562 -3.9562 -3.8410 -3.8410 -3.8259 -3.8259 -3.6013 -3.6013 -3.5126 -3.5126 -3.4783 -3.4783 -3.0331 -3.0331 -2.5774 -2.5774 -2.5201 -2.5201 -2.1532 -2.1532 -1.4112 -1.4112 -0.6777 -0.6777 -0.3733 -0.3733 0.2944 0.2944 0.3384 0.3384 0.4517 0.4517 0.5058 0.5058 0.8859 0.8859 0.9302 0.9302 1.0889 1.0889 1.1809 1.1809 1.5556 1.5556 1.8198 1.8198 2.4207 2.4207 2.6286 2.6286 2.6653 2.6653 3.0973 3.0973 6.4306 6.4306 7.1464 7.1464 7.4732 7.4732 7.5995 7.5995 7.9140 7.9140 8.0918 8.0918 8.8616 8.8616 9.1377 9.1377 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 0.0000 0.0000 0.0000 0.0000 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 0.2618-0.0696 ( 7357 PWs) bands (ev): -19.4897 -19.4897 -19.4587 -19.4587 -15.9182 -15.9182 -15.5803 -15.5803 -15.2552 -15.2552 -15.2376 -15.2376 -11.0483 -11.0483 -8.4133 -8.4133 -5.8475 -5.8475 -5.6992 -5.6992 -5.0238 -5.0238 -4.1066 -4.1066 -4.0608 -4.0608 -3.8260 -3.8260 -3.6830 -3.6830 -3.6361 -3.6361 -3.5452 -3.5452 -3.4663 -3.4663 -3.0251 -3.0251 -2.6869 -2.6869 -2.4263 -2.4263 -2.1499 -2.1499 -1.4143 -1.4143 -0.6356 -0.6356 -0.3706 -0.3706 0.3053 0.3053 0.3875 0.3875 0.4980 0.4980 0.6115 0.6115 0.8208 0.8208 0.9475 0.9475 1.0761 1.0761 1.1504 1.1504 1.5012 1.5012 2.2377 2.2377 2.4029 2.4029 2.5005 2.5005 2.5976 2.5976 2.8386 2.8386 6.4536 6.4536 6.8699 6.8699 7.3180 7.3180 7.4891 7.4891 7.7214 7.7214 8.1863 8.1863 9.1621 9.1621 9.7121 9.7121 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 0.0000 0.0000 0.0000 0.0000 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 0.2618 0.1796 ( 7348 PWs) bands (ev): -19.4881 -19.4881 -19.4602 -19.4602 -15.9304 -15.9304 -15.5554 -15.5554 -15.2579 -15.2579 -15.2463 -15.2463 -11.0572 -11.0572 -8.4061 -8.4061 -5.8687 -5.8687 -5.6750 -5.6750 -5.0005 -5.0005 -4.1978 -4.1978 -3.9583 -3.9583 -3.8364 -3.8364 -3.7713 -3.7713 -3.6215 -3.6215 -3.5001 -3.5001 -3.4308 -3.4308 -3.0300 -3.0300 -2.7374 -2.7374 -2.4015 -2.4015 -2.1246 -2.1246 -1.4059 -1.4059 -0.6303 -0.6303 -0.3809 -0.3809 0.2973 0.2973 0.3660 0.3660 0.4486 0.4486 0.5849 0.5849 0.8606 0.8606 0.9515 0.9515 1.0697 1.0697 1.1829 1.1829 1.4946 1.4946 2.0091 2.0091 2.3796 2.3796 2.5562 2.5562 2.6942 2.6942 2.9416 2.9416 6.4485 6.4485 7.0643 7.0643 7.4020 7.4020 7.7488 7.7488 7.7936 7.7936 8.3128 8.3128 8.6021 8.6021 9.4815 9.4815 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 0.0000 0.0000 0.0000 0.0000 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 0.2618-0.5680 ( 7352 PWs) bands (ev): -19.4880 -19.4880 -19.4602 -19.4602 -15.9394 -15.9394 -15.5378 -15.5378 -15.2587 -15.2587 -15.2522 -15.2522 -11.0653 -11.0653 -8.4070 -8.4070 -5.8717 -5.8717 -5.6544 -5.6544 -4.9697 -4.9697 -4.2341 -4.2341 -3.9235 -3.9235 -3.8471 -3.8471 -3.8285 -3.8285 -3.6024 -3.6024 -3.5035 -3.5035 -3.4149 -3.4149 -3.1043 -3.1043 -2.5338 -2.5338 -2.4263 -2.4263 -2.2031 -2.2031 -1.4308 -1.4308 -0.6182 -0.6182 -0.3617 -0.3617 0.2868 0.2868 0.3487 0.3487 0.4644 0.4644 0.5047 0.5047 0.8776 0.8776 0.9403 0.9403 1.0855 1.0855 1.1797 1.1797 1.5210 1.5210 1.8505 1.8505 2.3753 2.3753 2.4774 2.4774 2.7481 2.7481 3.1549 3.1549 6.4795 6.4795 7.2151 7.2151 7.3898 7.3898 7.6445 7.6445 7.8607 7.8607 8.3299 8.3299 8.9159 8.9159 9.2616 9.2616 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 0.0000 0.0000 0.0000 0.0000 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 0.2618-0.3188 ( 7361 PWs) bands (ev): -19.4896 -19.4896 -19.4587 -19.4587 -15.9281 -15.9281 -15.5628 -15.5628 -15.2532 -15.2532 -15.2453 -15.2453 -11.0565 -11.0565 -8.4141 -8.4141 -5.8526 -5.8526 -5.6780 -5.6780 -4.9931 -4.9931 -4.1707 -4.1707 -3.9853 -3.9853 -3.8853 -3.8853 -3.7337 -3.7337 -3.6183 -3.6183 -3.5102 -3.5102 -3.4517 -3.4517 -3.0944 -3.0944 -2.4896 -2.4896 -2.4182 -2.4182 -2.2648 -2.2648 -1.4412 -1.4412 -0.6227 -0.6227 -0.3493 -0.3493 0.2669 0.2669 0.3896 0.3896 0.4814 0.4814 0.5791 0.5791 0.8297 0.8297 0.9578 0.9578 1.0563 1.0563 1.1897 1.1897 1.4967 1.4967 1.9528 1.9528 2.3579 2.3579 2.4977 2.4977 2.8379 2.8379 2.9590 2.9590 6.4740 6.4740 6.9868 6.9868 7.2987 7.2987 7.5045 7.5045 7.7262 7.7262 8.2828 8.2828 9.1739 9.1739 9.6405 9.6405 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4420-0.3561 ( 7338 PWs) bands (ev): -19.4757 -19.4757 -19.4725 -19.4725 -15.9179 -15.9179 -15.5709 -15.5709 -15.2641 -15.2641 -15.2379 -15.2379 -11.0489 -11.0489 -8.4133 -8.4133 -5.8585 -5.8585 -5.7053 -5.7053 -5.0612 -5.0612 -4.1592 -4.1592 -4.0533 -4.0533 -3.7559 -3.7559 -3.6902 -3.6902 -3.6634 -3.6634 -3.4938 -3.4938 -3.4413 -3.4413 -3.0404 -3.0404 -2.7440 -2.7440 -2.4353 -2.4353 -2.0840 -2.0840 -1.3918 -1.3918 -0.5727 -0.5727 -0.4117 -0.4117 0.3184 0.3184 0.3730 0.3730 0.4898 0.4898 0.6158 0.6158 0.8682 0.8682 0.9283 0.9283 1.0774 1.0774 1.1538 1.1538 1.5210 1.5210 2.2819 2.2819 2.3320 2.3320 2.4945 2.4945 2.6016 2.6016 2.7594 2.7594 6.4507 6.4507 7.0307 7.0307 7.5707 7.5707 7.5720 7.5720 7.8254 7.8254 8.2900 8.2900 8.8673 8.8673 9.2317 9.2317 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4420-0.1069 ( 7340 PWs) bands (ev): -19.4753 -19.4753 -19.4729 -19.4729 -15.9277 -15.9277 -15.5532 -15.5532 -15.2614 -15.2614 -15.2465 -15.2465 -11.0571 -11.0571 -8.4141 -8.4141 -5.8612 -5.8612 -5.6851 -5.6851 -5.0289 -5.0289 -4.2146 -4.2146 -4.0020 -4.0020 -3.8001 -3.8001 -3.7688 -3.7688 -3.6246 -3.6246 -3.4611 -3.4611 -3.4289 -3.4289 -3.0894 -3.0894 -2.6390 -2.6390 -2.3965 -2.3965 -2.1470 -2.1470 -1.4155 -1.4155 -0.5595 -0.5595 -0.3899 -0.3899 0.2853 0.2853 0.3707 0.3707 0.4615 0.4615 0.5829 0.5829 0.8643 0.8643 0.9578 0.9578 1.0646 1.0646 1.1848 1.1848 1.4931 1.4931 2.0290 2.0290 2.2897 2.2897 2.4651 2.4651 2.7582 2.7582 2.9845 2.9845 6.5119 6.5119 7.0875 7.0875 7.4409 7.4409 7.6210 7.6210 7.8858 7.8858 8.5952 8.5952 8.8189 8.8189 9.1165 9.1165 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4420-0.8545 ( 7344 PWs) bands (ev): -19.4746 -19.4746 -19.4736 -19.4736 -15.9368 -15.9368 -15.5354 -15.5354 -15.2626 -15.2626 -15.2523 -15.2523 -11.0653 -11.0653 -8.4152 -8.4152 -5.8651 -5.8651 -5.6600 -5.6600 -4.9959 -4.9959 -4.2646 -4.2646 -3.9609 -3.9609 -3.8269 -3.8269 -3.8230 -3.8230 -3.5816 -3.5816 -3.4950 -3.4950 -3.3804 -3.3804 -3.1683 -3.1683 -2.4180 -2.4180 -2.4061 -2.4061 -2.2603 -2.2603 -1.4423 -1.4423 -0.5461 -0.5461 -0.3677 -0.3677 0.2955 0.2955 0.3377 0.3377 0.4845 0.4845 0.4946 0.4946 0.8782 0.8782 0.9392 0.9392 1.0940 1.0940 1.1699 1.1699 1.4866 1.4866 1.9174 1.9174 2.3183 2.3183 2.3533 2.3533 2.7954 2.7954 3.2034 3.2034 6.5407 6.5407 7.2850 7.2850 7.3582 7.3582 7.5945 7.5945 7.9481 7.9481 8.4832 8.4832 8.8570 8.8570 9.4911 9.4911 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 0.0000 0.0000 0.0000 0.0000 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 4.5341 ev ! total energy = -366.04520386 Ry Harris-Foulkes estimate = -366.04520386 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.59283756 Ry hartree contribution = 122.44717015 Ry xc contribution = -106.02730986 Ry ewald contribution = -220.87222660 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AgH4CN4.save init_run : 4.50s CPU 4.65s WALL ( 1 calls) electrons : 112.80s CPU 114.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 3.96s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 98.06s CPU 99.60s WALL ( 11 calls) sum_band : 13.95s CPU 14.18s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.68s CPU 0.70s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.23s WALL ( 828 calls) cegterg : 96.29s CPU 97.51s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.46s WALL ( 396 calls) addusdens : 0.46s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 62.42s CPU 63.66s WALL ( 1453 calls) s_psi : 4.58s CPU 4.52s WALL ( 1453 calls) g_psi : 0.10s CPU 0.08s WALL ( 1021 calls) cdiaghg : 23.52s CPU 23.64s WALL ( 1417 calls) cegterg:over : 3.84s CPU 3.81s WALL ( 1021 calls) cegterg:upda : 2.14s CPU 2.10s WALL ( 1021 calls) cegterg:last : 0.91s CPU 0.91s WALL ( 396 calls) cdiaghg:chol : 1.07s CPU 1.04s WALL ( 1417 calls) cdiaghg:inve : 0.62s CPU 0.68s WALL ( 1417 calls) cdiaghg:para : 1.27s CPU 1.43s WALL ( 2834 calls) Called by h_psi: h_psi:vloc : 54.18s CPU 55.32s WALL ( 1453 calls) h_psi:vnl : 8.07s CPU 8.19s WALL ( 1453 calls) add_vuspsi : 3.72s CPU 3.78s WALL ( 1453 calls) General routines calbec : 5.92s CPU 5.99s WALL ( 1849 calls) fft : 0.13s CPU 0.15s WALL ( 356 calls) ffts : 0.03s CPU 0.02s WALL ( 92 calls) fftw : 61.70s CPU 63.01s WALL ( 482600 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 41.07s CPU 42.09s WALL ( 483048 calls) PWSCF : 2m 5.33s CPU 2m 9.56s WALL This run was terminated on: 6:10:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=