Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:51:56 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 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 102 55 15 6021 2353 356 Max 103 56 16 6031 2396 360 Sum 3705 2007 571 216997 85637 12903 bravais-lattice index = 14 lattice parameter (alat) = 13.4548 a.u. unit-cell volume = 2173.2790 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 44.0000 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)= 13.454822 celldm(2)= 1.000000 celldm(3)= 1.148266 celldm(4)= 0.152752 celldm(5)= 0.152752 celldm(6)= 0.615025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.615025 0.788508 0.000000 ) a(3) = ( 0.175400 0.085636 1.131555 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.779986 -0.095979 ) b(2) = ( 0.000000 1.268218 -0.095979 ) b(3) = ( 0.000000 0.000000 0.883740 ) PseudoPot. # 1 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2945799), wk = 0.0416667 k( 3) = ( 0.0000000 0.3170546 -0.0239947), wk = 0.0416667 k( 4) = ( 0.0000000 0.3170546 0.2705852), wk = 0.0416667 k( 5) = ( 0.0000000 0.3170546 -0.3185746), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6341092 0.0479894), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6341092 0.3425693), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1949965 -0.0239947), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1949965 0.2705852), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1949965 -0.3185746), wk = 0.0416667 k( 11) = ( 0.2500000 0.1220581 -0.0479894), wk = 0.0416667 k( 12) = ( 0.2500000 0.1220581 0.2465905), wk = 0.0416667 k( 13) = ( 0.2500000 0.1220581 -0.3425693), wk = 0.0416667 k( 14) = ( 0.2500000 -0.8291057 0.0239947), wk = 0.0416667 k( 15) = ( 0.2500000 -0.8291057 0.3185746), wk = 0.0416667 k( 16) = ( 0.2500000 -0.8291057 -0.2705852), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5120511 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5120511 0.2945799), wk = 0.0416667 k( 19) = ( 0.2500000 -0.5120511 -0.2945799), wk = 0.0416667 k( 20) = ( -0.5000000 0.3899930 0.0479894), wk = 0.0208333 k( 21) = ( -0.5000000 0.3899930 0.3425693), wk = 0.0416667 k( 22) = ( -0.5000000 0.7070476 0.0239947), wk = 0.0416667 k( 23) = ( -0.5000000 0.7070476 0.3185746), wk = 0.0416667 k( 24) = ( -0.5000000 0.7070476 -0.2705852), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2441163 0.0959788), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2441163 0.3905587), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 216997 G-vectors FFT dimensions: ( 80, 80, 90) Smooth grid: 85637 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 616, 134) NL pseudopotentials 1.64 Mb ( 308, 348) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6031) G-vector shells 0.05 Mb ( 5909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 616, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.42 Mb ( 348, 2, 134) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 111.98439, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 31.5 secs total energy = -483.82975907 Ry Harris-Foulkes estimate = -486.80944515 Ry estimated scf accuracy < 4.28852563 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.1 total cpu time spent up to now is 54.0 secs total energy = -483.97414831 Ry Harris-Foulkes estimate = -486.68523666 Ry estimated scf accuracy < 5.90348643 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 2.1 total cpu time spent up to now is 72.0 secs total energy = -485.23464000 Ry Harris-Foulkes estimate = -485.60009079 Ry estimated scf accuracy < 0.88336872 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 3.0 total cpu time spent up to now is 90.3 secs total energy = -485.40019910 Ry Harris-Foulkes estimate = -485.42292195 Ry estimated scf accuracy < 0.04871202 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 4.5 total cpu time spent up to now is 113.6 secs total energy = -485.41181477 Ry Harris-Foulkes estimate = -485.41355389 Ry estimated scf accuracy < 0.00389776 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 7.9 total cpu time spent up to now is 142.7 secs total energy = -485.41267423 Ry Harris-Foulkes estimate = -485.41276772 Ry estimated scf accuracy < 0.00022977 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.0 total cpu time spent up to now is 162.5 secs total energy = -485.41271807 Ry Harris-Foulkes estimate = -485.41276549 Ry estimated scf accuracy < 0.00011115 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 179.4 secs total energy = -485.41274158 Ry Harris-Foulkes estimate = -485.41274194 Ry estimated scf accuracy < 0.00000258 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 2.1 total cpu time spent up to now is 198.1 secs total energy = -485.41274236 Ry Harris-Foulkes estimate = -485.41274243 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 2.8 total cpu time spent up to now is 217.2 secs total energy = -485.41274244 Ry Harris-Foulkes estimate = -485.41274247 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 235.7 secs total energy = -485.41274246 Ry Harris-Foulkes estimate = -485.41274247 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 254.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10741 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.4385 -16.4385 -16.2988 -16.2988 -16.2346 -16.2346 -16.2090 -16.2090 -15.0105 -15.0105 -14.9929 -14.9929 -14.9553 -14.9553 -14.9273 -14.9273 -14.2795 -14.2795 -14.2610 -14.2610 -14.2259 -14.2259 -14.1433 -14.1433 -13.0720 -13.0720 -13.0402 -13.0402 -12.0145 -12.0145 -11.9574 -11.9574 -11.9508 -11.9508 -11.9225 -11.9225 -7.6862 -7.6862 -7.6654 -7.6654 -7.6471 -7.6471 -7.6368 -7.6368 -3.4999 -3.4999 -3.2303 -3.2303 -3.0950 -3.0950 -3.0702 -3.0702 -2.8159 -2.8159 -2.5609 -2.5609 -2.3670 -2.3670 -2.3225 -2.3225 -2.0597 -2.0597 -1.7612 -1.7612 -1.5982 -1.5982 -1.5104 -1.5104 -1.4473 -1.4473 -1.4389 -1.4389 -1.2101 -1.2101 -1.2000 -1.2000 -1.0753 -1.0753 -0.9782 -0.9782 -0.9184 -0.9184 -0.8736 -0.8736 -0.4254 -0.4254 -0.2907 -0.2907 -0.2331 -0.2331 -0.2012 -0.2012 0.6488 0.6488 0.6904 0.6904 0.7616 0.7616 0.8466 0.8466 1.7706 1.7706 1.8612 1.8612 2.0111 2.0111 2.1608 2.1608 6.8328 6.8328 7.2093 7.2093 7.4149 7.4149 7.5575 7.5575 7.6725 7.6725 7.7588 7.7588 7.7794 7.7794 8.0060 8.0060 8.0650 8.0650 8.1394 8.1394 8.5293 8.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2946 ( 10716 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.4121 -16.4121 -16.3479 -16.3479 -16.2144 -16.2144 -16.2073 -16.2073 -15.0159 -15.0159 -15.0054 -15.0054 -14.9373 -14.9373 -14.9250 -14.9250 -14.2815 -14.2815 -14.2577 -14.2577 -14.2101 -14.2101 -14.1612 -14.1612 -13.0642 -13.0642 -13.0482 -13.0482 -11.9988 -11.9988 -11.9702 -11.9702 -11.9453 -11.9453 -11.9326 -11.9326 -7.6793 -7.6793 -7.6678 -7.6678 -7.6461 -7.6461 -7.6420 -7.6420 -3.4567 -3.4567 -3.3063 -3.3063 -3.1097 -3.1097 -2.9251 -2.9251 -2.7042 -2.7042 -2.6492 -2.6492 -2.4074 -2.4074 -2.2926 -2.2926 -2.1787 -2.1787 -1.9717 -1.9717 -1.5579 -1.5579 -1.5064 -1.5064 -1.4114 -1.4114 -1.4035 -1.4035 -1.2403 -1.2403 -1.2331 -1.2331 -0.9525 -0.9525 -0.9101 -0.9101 -0.8849 -0.8849 -0.8403 -0.8403 -0.4635 -0.4635 -0.3950 -0.3950 -0.1918 -0.1918 -0.1879 -0.1879 0.6420 0.6420 0.6634 0.6634 0.7850 0.7850 0.8264 0.8264 1.8161 1.8161 1.9418 1.9418 1.9614 1.9614 2.1062 2.1062 7.0775 7.0775 7.2865 7.2865 7.4474 7.4474 7.5683 7.5683 7.5970 7.5970 7.6681 7.6681 7.9664 7.9664 7.9715 7.9715 8.0704 8.0704 8.1630 8.1630 8.3269 8.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3171-0.0240 ( 10718 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.4270 -16.4270 -16.2951 -16.2951 -16.2425 -16.2425 -16.2296 -16.2296 -15.0344 -15.0344 -14.9920 -14.9920 -14.9637 -14.9637 -14.9193 -14.9193 -14.2606 -14.2606 -14.2236 -14.2236 -14.2054 -14.2054 -14.1482 -14.1482 -13.0840 -13.0840 -13.0473 -13.0473 -12.0136 -12.0136 -11.9694 -11.9694 -11.9558 -11.9558 -11.9267 -11.9267 -7.7030 -7.7030 -7.6793 -7.6793 -7.6394 -7.6394 -7.6251 -7.6251 -3.3820 -3.3820 -3.3080 -3.3080 -3.1844 -3.1844 -2.8935 -2.8935 -2.7019 -2.7019 -2.6317 -2.6317 -2.5516 -2.5516 -2.2745 -2.2745 -2.0731 -2.0731 -1.7422 -1.7422 -1.6125 -1.6125 -1.4820 -1.4820 -1.4525 -1.4525 -1.3531 -1.3531 -1.2456 -1.2456 -1.1839 -1.1839 -1.0318 -1.0318 -0.9284 -0.9284 -0.8863 -0.8863 -0.7925 -0.7925 -0.5866 -0.5866 -0.3905 -0.3905 -0.2253 -0.2253 -0.1659 -0.1659 0.5563 0.5563 0.7125 0.7125 0.7706 0.7706 0.8639 0.8639 1.7092 1.7092 1.7630 1.7630 1.9608 1.9608 2.1551 2.1551 7.1056 7.1056 7.1787 7.1787 7.4315 7.4315 7.5062 7.5062 7.6807 7.6807 7.8237 7.8237 7.9560 7.9560 8.0941 8.0941 8.1682 8.1682 8.2131 8.2131 8.5669 8.5670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3171 0.2706 ( 10694 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.4003 -16.4003 -16.3423 -16.3423 -16.2330 -16.2330 -16.2199 -16.2199 -15.0475 -15.0475 -14.9922 -14.9922 -14.9494 -14.9494 -14.9173 -14.9173 -14.2549 -14.2549 -14.2276 -14.2276 -14.2014 -14.2014 -14.1538 -14.1538 -13.0820 -13.0820 -13.0503 -13.0503 -12.0017 -12.0017 -11.9745 -11.9745 -11.9570 -11.9570 -11.9344 -11.9344 -7.6959 -7.6959 -7.6806 -7.6806 -7.6424 -7.6424 -7.6269 -7.6269 -3.3733 -3.3733 -3.2835 -3.2835 -3.1201 -3.1201 -2.8478 -2.8478 -2.7709 -2.7709 -2.6862 -2.6862 -2.5295 -2.5295 -2.2421 -2.2421 -2.1500 -2.1500 -1.9275 -1.9275 -1.5553 -1.5553 -1.4861 -1.4861 -1.3880 -1.3880 -1.3598 -1.3598 -1.2375 -1.2375 -1.1674 -1.1674 -1.0689 -1.0689 -0.9334 -0.9334 -0.7852 -0.7852 -0.7704 -0.7704 -0.6075 -0.6075 -0.3739 -0.3739 -0.2435 -0.2435 -0.1674 -0.1674 0.5534 0.5534 0.6999 0.6999 0.7722 0.7722 0.8502 0.8502 1.7627 1.7627 1.8093 1.8093 1.9648 1.9648 2.0711 2.0711 7.2313 7.2313 7.3215 7.3215 7.4184 7.4184 7.5164 7.5164 7.5949 7.5949 7.7977 7.7977 7.9153 7.9153 8.0644 8.0644 8.1839 8.1839 8.3208 8.3208 8.4964 8.4964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3171-0.3186 ( 10723 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.4022 -16.4022 -16.3370 -16.3370 -16.2315 -16.2315 -16.2255 -16.2255 -15.0381 -15.0381 -14.9988 -14.9988 -14.9556 -14.9556 -14.9124 -14.9124 -14.2724 -14.2724 -14.2169 -14.2169 -14.1834 -14.1834 -14.1659 -14.1659 -13.0800 -13.0800 -13.0525 -13.0525 -12.0011 -12.0011 -11.9773 -11.9773 -11.9530 -11.9530 -11.9362 -11.9362 -7.6948 -7.6948 -7.6814 -7.6814 -7.6413 -7.6413 -7.6284 -7.6284 -3.4183 -3.4183 -3.2310 -3.2310 -3.0748 -3.0748 -2.9787 -2.9787 -2.7546 -2.7546 -2.6304 -2.6304 -2.4604 -2.4604 -2.3152 -2.3152 -2.1368 -2.1368 -1.9203 -1.9203 -1.5526 -1.5526 -1.4891 -1.4891 -1.4385 -1.4385 -1.3400 -1.3400 -1.2201 -1.2201 -1.2097 -1.2097 -1.0013 -1.0013 -0.9451 -0.9451 -0.8459 -0.8459 -0.6863 -0.6863 -0.5655 -0.5655 -0.4244 -0.4244 -0.2587 -0.2587 -0.1796 -0.1796 0.5428 0.5428 0.6918 0.6918 0.7882 0.7882 0.8555 0.8555 1.7265 1.7265 1.8550 1.8550 1.9174 1.9174 2.1050 2.1050 7.1864 7.1864 7.2690 7.2690 7.4437 7.4437 7.5657 7.5657 7.6580 7.6580 7.8599 7.8599 7.9255 7.9255 8.0358 8.0358 8.1994 8.1994 8.3363 8.3363 8.5158 8.5158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6341 0.0480 ( 10692 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.4086 -16.4086 -16.2891 -16.2891 -16.2620 -16.2620 -16.2492 -16.2492 -15.0444 -15.0444 -15.0014 -15.0014 -14.9699 -14.9699 -14.9112 -14.9112 -14.2382 -14.2382 -14.2069 -14.2069 -14.1809 -14.1809 -14.1444 -14.1444 -13.0854 -13.0854 -13.0656 -13.0656 -12.0103 -12.0103 -11.9720 -11.9720 -11.9720 -11.9720 -11.9309 -11.9309 -7.7180 -7.7180 -7.6907 -7.6907 -7.6306 -7.6306 -7.6189 -7.6189 -3.3373 -3.3373 -3.2881 -3.2881 -3.1449 -3.1449 -2.9058 -2.9058 -2.6782 -2.6782 -2.6673 -2.6673 -2.5458 -2.5458 -2.3085 -2.3085 -2.0796 -2.0796 -1.7116 -1.7116 -1.6123 -1.6123 -1.4513 -1.4513 -1.4041 -1.4041 -1.3034 -1.3034 -1.2714 -1.2714 -1.1908 -1.1908 -1.0144 -1.0144 -0.9136 -0.9136 -0.8045 -0.8045 -0.7590 -0.7590 -0.7231 -0.7231 -0.4736 -0.4736 -0.2271 -0.2271 -0.1949 -0.1949 0.5290 0.5290 0.7243 0.7243 0.7951 0.7951 0.8448 0.8448 1.6315 1.6315 1.6836 1.6836 1.9291 1.9291 2.1395 2.1395 7.1337 7.1337 7.3076 7.3076 7.4590 7.4590 7.5107 7.5107 7.8056 7.8056 7.8276 7.8276 8.0923 8.0923 8.2667 8.2667 8.2919 8.2919 8.3981 8.3981 8.4182 8.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6341 0.3426 ( 10696 PWs) bands (ev): -30.2934 -30.2934 -30.2902 -30.2902 -16.3841 -16.3841 -16.3260 -16.3260 -16.2591 -16.2591 -16.2420 -16.2420 -15.0563 -15.0563 -14.9931 -14.9931 -14.9668 -14.9668 -14.9057 -14.9057 -14.2447 -14.2447 -14.2000 -14.2000 -14.1818 -14.1818 -14.1439 -14.1439 -13.0821 -13.0821 -13.0706 -13.0706 -12.0006 -12.0006 -11.9831 -11.9831 -11.9617 -11.9617 -11.9425 -11.9425 -7.7098 -7.7098 -7.6914 -7.6914 -7.6375 -7.6375 -7.6177 -7.6177 -3.3166 -3.3166 -3.2642 -3.2642 -3.0916 -3.0916 -2.9043 -2.9043 -2.7329 -2.7329 -2.6729 -2.6729 -2.5463 -2.5463 -2.3372 -2.3372 -2.0977 -2.0977 -1.8510 -1.8510 -1.5544 -1.5544 -1.4769 -1.4769 -1.3844 -1.3844 -1.3406 -1.3406 -1.2080 -1.2080 -1.1769 -1.1769 -1.0421 -1.0421 -0.8969 -0.8969 -0.8043 -0.8043 -0.7532 -0.7532 -0.6246 -0.6246 -0.4559 -0.4559 -0.2926 -0.2926 -0.1816 -0.1816 0.5092 0.5092 0.7274 0.7274 0.7850 0.7850 0.8547 0.8547 1.6673 1.6673 1.7689 1.7689 1.8799 1.8799 2.0758 2.0758 7.1005 7.1005 7.4446 7.4446 7.4952 7.4952 7.5592 7.5592 7.7473 7.7473 7.8314 7.8314 8.0138 8.0138 8.1196 8.1196 8.3497 8.3497 8.3812 8.3812 8.5295 8.5295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1950-0.0240 ( 10718 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.4270 -16.4270 -16.2951 -16.2951 -16.2425 -16.2425 -16.2296 -16.2296 -15.0344 -15.0344 -14.9920 -14.9920 -14.9637 -14.9637 -14.9193 -14.9193 -14.2606 -14.2606 -14.2236 -14.2236 -14.2054 -14.2054 -14.1482 -14.1482 -13.0840 -13.0840 -13.0473 -13.0473 -12.0136 -12.0136 -11.9694 -11.9694 -11.9558 -11.9558 -11.9267 -11.9267 -7.7030 -7.7030 -7.6793 -7.6793 -7.6394 -7.6394 -7.6251 -7.6251 -3.3820 -3.3820 -3.3080 -3.3080 -3.1844 -3.1844 -2.8935 -2.8935 -2.7019 -2.7019 -2.6317 -2.6317 -2.5516 -2.5516 -2.2745 -2.2745 -2.0731 -2.0731 -1.7422 -1.7422 -1.6125 -1.6125 -1.4820 -1.4820 -1.4526 -1.4526 -1.3531 -1.3531 -1.2456 -1.2456 -1.1839 -1.1839 -1.0318 -1.0318 -0.9284 -0.9284 -0.8863 -0.8863 -0.7925 -0.7925 -0.5866 -0.5866 -0.3905 -0.3905 -0.2253 -0.2253 -0.1659 -0.1659 0.5563 0.5563 0.7125 0.7125 0.7706 0.7706 0.8639 0.8639 1.7092 1.7092 1.7630 1.7630 1.9608 1.9608 2.1551 2.1551 7.1056 7.1056 7.1787 7.1787 7.4315 7.4315 7.5062 7.5062 7.6807 7.6807 7.8237 7.8237 7.9560 7.9560 8.0941 8.0941 8.1682 8.1682 8.2131 8.2131 8.5669 8.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1950 0.2706 ( 10694 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.4003 -16.4003 -16.3423 -16.3423 -16.2330 -16.2330 -16.2199 -16.2199 -15.0475 -15.0475 -14.9921 -14.9921 -14.9494 -14.9494 -14.9174 -14.9174 -14.2549 -14.2549 -14.2276 -14.2276 -14.2014 -14.2014 -14.1538 -14.1538 -13.0820 -13.0820 -13.0503 -13.0503 -12.0017 -12.0017 -11.9745 -11.9745 -11.9570 -11.9570 -11.9344 -11.9344 -7.6959 -7.6959 -7.6806 -7.6806 -7.6424 -7.6424 -7.6269 -7.6269 -3.3733 -3.3733 -3.2835 -3.2835 -3.1201 -3.1201 -2.8478 -2.8478 -2.7709 -2.7709 -2.6862 -2.6862 -2.5295 -2.5295 -2.2421 -2.2421 -2.1500 -2.1500 -1.9275 -1.9275 -1.5553 -1.5553 -1.4861 -1.4861 -1.3879 -1.3879 -1.3598 -1.3598 -1.2375 -1.2375 -1.1674 -1.1674 -1.0689 -1.0689 -0.9334 -0.9334 -0.7852 -0.7852 -0.7704 -0.7704 -0.6075 -0.6075 -0.3738 -0.3738 -0.2434 -0.2434 -0.1674 -0.1674 0.5534 0.5534 0.6999 0.6999 0.7722 0.7722 0.8502 0.8502 1.7627 1.7627 1.8093 1.8093 1.9648 1.9648 2.0711 2.0711 7.2313 7.2313 7.3215 7.3215 7.4184 7.4184 7.5164 7.5164 7.5949 7.5949 7.7977 7.7977 7.9153 7.9153 8.0644 8.0644 8.1839 8.1839 8.3208 8.3208 8.4964 8.4964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1950-0.3186 ( 10723 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.4022 -16.4022 -16.3370 -16.3370 -16.2315 -16.2315 -16.2255 -16.2255 -15.0381 -15.0381 -14.9987 -14.9987 -14.9556 -14.9556 -14.9125 -14.9125 -14.2724 -14.2724 -14.2169 -14.2169 -14.1834 -14.1834 -14.1659 -14.1659 -13.0800 -13.0800 -13.0525 -13.0525 -12.0011 -12.0011 -11.9773 -11.9773 -11.9530 -11.9530 -11.9362 -11.9362 -7.6948 -7.6948 -7.6814 -7.6814 -7.6413 -7.6413 -7.6284 -7.6284 -3.4183 -3.4183 -3.2310 -3.2310 -3.0747 -3.0747 -2.9787 -2.9787 -2.7546 -2.7546 -2.6304 -2.6304 -2.4604 -2.4604 -2.3152 -2.3152 -2.1368 -2.1368 -1.9203 -1.9203 -1.5526 -1.5526 -1.4891 -1.4891 -1.4385 -1.4385 -1.3400 -1.3400 -1.2201 -1.2201 -1.2097 -1.2097 -1.0013 -1.0013 -0.9451 -0.9451 -0.8459 -0.8459 -0.6863 -0.6863 -0.5655 -0.5655 -0.4244 -0.4244 -0.2587 -0.2587 -0.1796 -0.1796 0.5428 0.5428 0.6918 0.6918 0.7882 0.7882 0.8555 0.8555 1.7265 1.7265 1.8550 1.8550 1.9174 1.9174 2.1050 2.1050 7.1864 7.1864 7.2690 7.2690 7.4437 7.4437 7.5657 7.5657 7.6580 7.6580 7.8599 7.8599 7.9255 7.9255 8.0358 8.0358 8.1994 8.1994 8.3363 8.3363 8.5158 8.5158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1221-0.0480 ( 10726 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.4114 -16.4114 -16.2948 -16.2948 -16.2485 -16.2485 -16.2381 -16.2381 -15.0469 -15.0469 -15.0155 -15.0155 -14.9601 -14.9601 -14.8964 -14.8964 -14.2690 -14.2690 -14.2212 -14.2212 -14.1971 -14.1971 -14.1318 -14.1318 -13.0927 -13.0927 -13.0423 -13.0423 -12.0186 -12.0186 -11.9711 -11.9711 -11.9582 -11.9582 -11.9216 -11.9216 -7.7083 -7.7083 -7.6961 -7.6961 -7.6275 -7.6275 -7.6215 -7.6215 -3.4568 -3.4568 -3.2806 -3.2806 -3.2535 -3.2535 -2.8115 -2.8115 -2.7118 -2.7118 -2.5841 -2.5841 -2.5028 -2.5028 -2.3225 -2.3225 -2.0508 -2.0508 -1.7388 -1.7388 -1.6010 -1.6010 -1.5996 -1.5996 -1.4630 -1.4630 -1.4354 -1.4354 -1.2789 -1.2789 -1.2453 -1.2453 -1.0290 -1.0290 -0.8438 -0.8438 -0.8235 -0.8235 -0.7549 -0.7549 -0.6472 -0.6472 -0.4286 -0.4286 -0.1600 -0.1600 -0.0453 -0.0453 0.4516 0.4516 0.7213 0.7213 0.8530 0.8530 0.9448 0.9448 1.7552 1.7552 1.8259 1.8259 1.9427 1.9427 2.0443 2.0443 7.1240 7.1240 7.2674 7.2674 7.4988 7.4988 7.6635 7.6635 7.8280 7.8280 7.8542 7.8542 7.9003 7.9003 7.9356 7.9356 8.1316 8.1316 8.3043 8.3043 8.4747 8.4748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1221 0.2466 ( 10724 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.3837 -16.3837 -16.3403 -16.3403 -16.2493 -16.2493 -16.2209 -16.2209 -15.0724 -15.0724 -14.9935 -14.9935 -14.9259 -14.9259 -14.9229 -14.9229 -14.2724 -14.2724 -14.2260 -14.2260 -14.1884 -14.1884 -14.1345 -14.1345 -13.0889 -13.0889 -13.0467 -13.0467 -12.0044 -12.0044 -11.9743 -11.9743 -11.9646 -11.9646 -11.9277 -11.9277 -7.7040 -7.7040 -7.6973 -7.6973 -7.6302 -7.6302 -7.6216 -7.6216 -3.4120 -3.4120 -3.2726 -3.2726 -3.1770 -3.1770 -2.8542 -2.8542 -2.7423 -2.7423 -2.6375 -2.6375 -2.5006 -2.5006 -2.2418 -2.2418 -2.1370 -2.1370 -1.9554 -1.9554 -1.5545 -1.5545 -1.4846 -1.4846 -1.4695 -1.4695 -1.4448 -1.4448 -1.2793 -1.2793 -1.2244 -1.2244 -1.0264 -1.0264 -0.9701 -0.9701 -0.8071 -0.8071 -0.6423 -0.6423 -0.6137 -0.6137 -0.3840 -0.3840 -0.1680 -0.1680 -0.0457 -0.0457 0.4456 0.4456 0.6953 0.6953 0.8659 0.8659 0.9260 0.9260 1.8044 1.8044 1.8772 1.8772 1.9153 1.9153 1.9883 1.9883 7.1841 7.1841 7.4189 7.4189 7.5080 7.5080 7.7165 7.7165 7.7540 7.7540 7.8027 7.8027 7.9845 7.9845 8.0045 8.0045 8.1276 8.1276 8.2915 8.2915 8.3438 8.3438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1221-0.3426 ( 10707 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.3915 -16.3915 -16.3219 -16.3219 -16.2483 -16.2483 -16.2340 -16.2340 -15.0515 -15.0515 -14.9875 -14.9875 -14.9755 -14.9755 -14.8989 -14.8989 -14.2881 -14.2881 -14.2035 -14.2035 -14.1701 -14.1701 -14.1594 -14.1594 -13.0851 -13.0851 -13.0504 -13.0504 -12.0037 -12.0037 -11.9770 -11.9770 -11.9596 -11.9596 -11.9306 -11.9306 -7.7024 -7.7024 -7.6954 -7.6954 -7.6347 -7.6347 -7.6207 -7.6207 -3.4927 -3.4927 -3.1558 -3.1558 -3.1362 -3.1362 -3.0290 -3.0290 -2.6499 -2.6499 -2.5628 -2.5628 -2.4209 -2.4209 -2.4069 -2.4069 -2.1273 -2.1273 -1.9296 -1.9296 -1.5561 -1.5561 -1.5437 -1.5437 -1.4823 -1.4823 -1.4460 -1.4460 -1.2337 -1.2337 -1.2252 -1.2252 -1.0021 -1.0021 -0.9968 -0.9968 -0.6728 -0.6728 -0.6307 -0.6307 -0.6171 -0.6171 -0.5317 -0.5317 -0.1060 -0.1060 -0.0960 -0.0960 0.5415 0.5415 0.5551 0.5551 0.9096 0.9096 0.9342 0.9342 1.7689 1.7689 1.8888 1.8888 1.8931 1.8931 2.0260 2.0260 7.1734 7.1734 7.3640 7.3640 7.6241 7.6241 7.6266 7.6266 7.8861 7.8861 7.9075 7.9075 7.9523 7.9523 8.0370 8.0370 8.1093 8.1093 8.3486 8.3486 8.3801 8.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8291 0.0240 ( 10730 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.3836 -16.3836 -16.2933 -16.2933 -16.2798 -16.2798 -16.2516 -16.2516 -15.0546 -15.0546 -15.0211 -15.0211 -14.9596 -14.9596 -14.8999 -14.8999 -14.2322 -14.2322 -14.2126 -14.2126 -14.1805 -14.1805 -14.1278 -14.1278 -13.0956 -13.0956 -13.0581 -13.0581 -12.0156 -12.0156 -11.9777 -11.9777 -11.9667 -11.9667 -11.9292 -11.9292 -7.7312 -7.7312 -7.7027 -7.7027 -7.6192 -7.6192 -7.6116 -7.6116 -3.4204 -3.4204 -3.3112 -3.3112 -3.1222 -3.1222 -2.8613 -2.8613 -2.7444 -2.7444 -2.6042 -2.6042 -2.5131 -2.5131 -2.2568 -2.2568 -2.0890 -2.0890 -1.6981 -1.6981 -1.6353 -1.6353 -1.5217 -1.5217 -1.4609 -1.4609 -1.3834 -1.3834 -1.2860 -1.2860 -1.2252 -1.2252 -1.0603 -1.0603 -0.9298 -0.9298 -0.7691 -0.7691 -0.7222 -0.7222 -0.6383 -0.6383 -0.4317 -0.4317 -0.2234 -0.2234 -0.0852 -0.0852 0.4572 0.4572 0.7229 0.7229 0.8055 0.8055 0.9673 0.9673 1.6772 1.6772 1.7106 1.7106 1.9282 1.9282 2.0452 2.0452 7.2011 7.2011 7.3653 7.3653 7.5354 7.5354 7.6328 7.6328 7.8742 7.8742 7.9750 7.9750 8.0657 8.0657 8.1338 8.1338 8.2984 8.2984 8.4539 8.4539 8.4987 8.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8291 0.3186 ( 10704 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.3583 -16.3583 -16.3193 -16.3193 -16.2848 -16.2848 -16.2485 -16.2485 -15.0673 -15.0673 -15.0083 -15.0083 -14.9391 -14.9391 -14.9159 -14.9159 -14.2463 -14.2463 -14.1949 -14.1949 -14.1803 -14.1803 -14.1321 -14.1321 -13.0910 -13.0910 -13.0639 -13.0639 -12.0042 -12.0042 -11.9806 -11.9806 -11.9671 -11.9671 -11.9392 -11.9392 -7.7210 -7.7210 -7.7089 -7.7089 -7.6194 -7.6194 -7.6144 -7.6144 -3.3877 -3.3877 -3.2759 -3.2759 -2.9979 -2.9979 -2.9498 -2.9498 -2.7934 -2.7934 -2.6390 -2.6390 -2.5188 -2.5188 -2.2744 -2.2744 -2.0867 -2.0867 -1.8835 -1.8835 -1.5582 -1.5582 -1.4976 -1.4976 -1.4676 -1.4676 -1.3939 -1.3939 -1.2633 -1.2633 -1.2447 -1.2447 -1.0111 -1.0111 -0.9034 -0.9034 -0.8689 -0.8689 -0.6455 -0.6455 -0.5622 -0.5622 -0.4702 -0.4702 -0.1756 -0.1756 -0.1188 -0.1188 0.4831 0.4831 0.6556 0.6556 0.8556 0.8556 0.9499 0.9499 1.7406 1.7406 1.7711 1.7711 1.8708 1.8708 1.9826 1.9826 7.2332 7.2332 7.4246 7.4246 7.5291 7.5291 7.6806 7.6806 7.8722 7.8722 7.9844 7.9844 8.0849 8.0849 8.1046 8.1046 8.2301 8.2301 8.4085 8.4085 8.5376 8.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.8291-0.2706 ( 10710 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.3650 -16.3650 -16.3027 -16.3027 -16.2761 -16.2761 -16.2679 -16.2679 -15.0483 -15.0483 -15.0167 -15.0167 -14.9628 -14.9628 -14.9028 -14.9028 -14.2421 -14.2421 -14.2010 -14.2010 -14.1650 -14.1650 -14.1450 -14.1450 -13.0880 -13.0880 -13.0666 -13.0666 -12.0031 -12.0031 -11.9834 -11.9834 -11.9622 -11.9622 -11.9424 -11.9424 -7.7224 -7.7224 -7.7052 -7.7052 -7.6244 -7.6244 -7.6118 -7.6118 -3.4029 -3.4029 -3.2733 -3.2733 -3.0712 -3.0712 -2.8327 -2.8327 -2.7913 -2.7913 -2.6247 -2.6247 -2.5090 -2.5090 -2.3462 -2.3462 -2.1031 -2.1031 -1.8604 -1.8604 -1.5763 -1.5763 -1.4984 -1.4984 -1.4493 -1.4493 -1.4063 -1.4063 -1.2692 -1.2692 -1.2028 -1.2028 -1.0359 -1.0359 -0.9145 -0.9145 -0.7639 -0.7639 -0.6860 -0.6860 -0.5547 -0.5547 -0.5054 -0.5054 -0.2024 -0.2024 -0.1169 -0.1169 0.5042 0.5042 0.6256 0.6256 0.8918 0.8918 0.9318 0.9318 1.6921 1.6921 1.7871 1.7871 1.8905 1.8905 1.9906 1.9906 7.1832 7.1832 7.4817 7.4817 7.5863 7.5863 7.7294 7.7294 7.8279 7.8279 7.9137 7.9137 7.9413 7.9413 8.2288 8.2288 8.3875 8.3875 8.3977 8.3977 8.5580 8.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5121 0.0000 ( 10678 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.4075 -16.4075 -16.2834 -16.2834 -16.2702 -16.2702 -16.2485 -16.2485 -15.0312 -15.0312 -15.0131 -15.0131 -14.9590 -14.9590 -14.9221 -14.9221 -14.2594 -14.2594 -14.1944 -14.1944 -14.1707 -14.1707 -14.1464 -14.1464 -13.0903 -13.0903 -13.0609 -13.0609 -12.0110 -12.0110 -11.9765 -11.9765 -11.9679 -11.9679 -11.9297 -11.9297 -7.7275 -7.7275 -7.6896 -7.6896 -7.6301 -7.6301 -7.6109 -7.6109 -3.4144 -3.4144 -3.1474 -3.1474 -3.1257 -3.1257 -2.9344 -2.9344 -2.8655 -2.8655 -2.5682 -2.5682 -2.5393 -2.5393 -2.2229 -2.2229 -2.1308 -2.1308 -1.7298 -1.7298 -1.5545 -1.5545 -1.4686 -1.4686 -1.4580 -1.4580 -1.3225 -1.3225 -1.2103 -1.2103 -1.1662 -1.1662 -1.0952 -1.0952 -0.9005 -0.9005 -0.8575 -0.8575 -0.7141 -0.7141 -0.6530 -0.6530 -0.4964 -0.4964 -0.2582 -0.2582 -0.1732 -0.1732 0.5836 0.5836 0.6133 0.6133 0.8314 0.8314 0.8532 0.8532 1.6490 1.6490 1.6763 1.6763 1.9643 1.9643 2.1018 2.1018 7.0921 7.0921 7.3436 7.3436 7.3507 7.3507 7.6149 7.6149 7.7712 7.7712 7.8834 7.8834 8.1200 8.1200 8.2239 8.2239 8.3365 8.3365 8.3650 8.3650 8.3860 8.3860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5121 0.2946 ( 10690 PWs) bands (ev): -30.2934 -30.2934 -30.2902 -30.2902 -16.3828 -16.3828 -16.3251 -16.3251 -16.2588 -16.2588 -16.2454 -16.2454 -15.0307 -15.0307 -15.0226 -15.0226 -14.9430 -14.9430 -14.9255 -14.9255 -14.2458 -14.2458 -14.2096 -14.2096 -14.1630 -14.1630 -14.1512 -14.1512 -13.0884 -13.0884 -13.0643 -13.0643 -12.0010 -12.0010 -11.9833 -11.9833 -11.9621 -11.9621 -11.9414 -11.9414 -7.7161 -7.7161 -7.6969 -7.6969 -7.6265 -7.6265 -7.6169 -7.6169 -3.3504 -3.3504 -3.2430 -3.2430 -3.0060 -3.0060 -2.9226 -2.9226 -2.8277 -2.8277 -2.7138 -2.7138 -2.4845 -2.4845 -2.2731 -2.2731 -2.1251 -2.1251 -1.8848 -1.8848 -1.5276 -1.5276 -1.4825 -1.4825 -1.3945 -1.3945 -1.3281 -1.3281 -1.2135 -1.2135 -1.1885 -1.1885 -1.0132 -1.0132 -0.9317 -0.9317 -0.7950 -0.7950 -0.7619 -0.7619 -0.5678 -0.5678 -0.5080 -0.5080 -0.2670 -0.2670 -0.2042 -0.2042 0.5918 0.5918 0.6213 0.6213 0.8233 0.8233 0.8393 0.8393 1.6970 1.6970 1.7462 1.7462 1.9295 1.9295 2.0258 2.0258 7.1641 7.1641 7.3275 7.3275 7.4630 7.4630 7.6425 7.6425 7.7067 7.7067 7.9083 7.9083 7.9321 7.9321 8.1572 8.1572 8.3316 8.3316 8.4329 8.4329 8.5113 8.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5121-0.2946 ( 10690 PWs) bands (ev): -30.2934 -30.2934 -30.2902 -30.2902 -16.3828 -16.3828 -16.3251 -16.3251 -16.2588 -16.2588 -16.2454 -16.2454 -15.0307 -15.0307 -15.0226 -15.0226 -14.9430 -14.9430 -14.9255 -14.9255 -14.2458 -14.2458 -14.2096 -14.2096 -14.1630 -14.1630 -14.1512 -14.1512 -13.0884 -13.0884 -13.0643 -13.0643 -12.0010 -12.0010 -11.9833 -11.9833 -11.9621 -11.9621 -11.9414 -11.9414 -7.7161 -7.7161 -7.6969 -7.6969 -7.6266 -7.6266 -7.6168 -7.6168 -3.3504 -3.3504 -3.2430 -3.2430 -3.0060 -3.0060 -2.9227 -2.9227 -2.8277 -2.8277 -2.7137 -2.7137 -2.4845 -2.4845 -2.2731 -2.2731 -2.1251 -2.1251 -1.8848 -1.8848 -1.5276 -1.5276 -1.4825 -1.4825 -1.3945 -1.3945 -1.3281 -1.3281 -1.2135 -1.2135 -1.1885 -1.1885 -1.0132 -1.0132 -0.9317 -0.9317 -0.7950 -0.7950 -0.7619 -0.7619 -0.5678 -0.5678 -0.5080 -0.5080 -0.2671 -0.2671 -0.2042 -0.2042 0.5918 0.5918 0.6213 0.6213 0.8233 0.8233 0.8393 0.8393 1.6970 1.6970 1.7462 1.7462 1.9295 1.9295 2.0258 2.0258 7.1641 7.1641 7.3275 7.3275 7.4630 7.4630 7.6425 7.6425 7.7067 7.7067 7.9083 7.9083 7.9321 7.9321 8.1572 8.1572 8.3316 8.3316 8.4329 8.4329 8.5113 8.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3900 0.0480 ( 10692 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.4086 -16.4086 -16.2891 -16.2891 -16.2620 -16.2620 -16.2492 -16.2492 -15.0444 -15.0444 -15.0014 -15.0014 -14.9699 -14.9699 -14.9112 -14.9112 -14.2382 -14.2382 -14.2069 -14.2069 -14.1809 -14.1809 -14.1444 -14.1444 -13.0854 -13.0854 -13.0656 -13.0656 -12.0103 -12.0103 -11.9720 -11.9720 -11.9720 -11.9720 -11.9309 -11.9309 -7.7180 -7.7180 -7.6907 -7.6907 -7.6306 -7.6306 -7.6189 -7.6189 -3.3373 -3.3373 -3.2881 -3.2881 -3.1449 -3.1449 -2.9058 -2.9058 -2.6782 -2.6782 -2.6673 -2.6673 -2.5458 -2.5458 -2.3085 -2.3085 -2.0796 -2.0796 -1.7116 -1.7116 -1.6122 -1.6122 -1.4513 -1.4513 -1.4042 -1.4042 -1.3034 -1.3034 -1.2713 -1.2713 -1.1908 -1.1908 -1.0144 -1.0144 -0.9135 -0.9135 -0.8045 -0.8045 -0.7590 -0.7590 -0.7230 -0.7230 -0.4736 -0.4736 -0.2270 -0.2270 -0.1949 -0.1949 0.5290 0.5290 0.7243 0.7243 0.7951 0.7951 0.8448 0.8448 1.6315 1.6315 1.6836 1.6836 1.9291 1.9291 2.1395 2.1395 7.1337 7.1337 7.3076 7.3076 7.4590 7.4590 7.5107 7.5107 7.8056 7.8056 7.8276 7.8276 8.0923 8.0923 8.2667 8.2667 8.2919 8.2919 8.3981 8.3981 8.4182 8.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3900 0.3426 ( 10696 PWs) bands (ev): -30.2934 -30.2934 -30.2902 -30.2902 -16.3841 -16.3841 -16.3260 -16.3260 -16.2591 -16.2591 -16.2421 -16.2421 -15.0563 -15.0563 -14.9931 -14.9931 -14.9668 -14.9668 -14.9057 -14.9057 -14.2447 -14.2447 -14.2000 -14.2000 -14.1818 -14.1818 -14.1439 -14.1439 -13.0821 -13.0821 -13.0706 -13.0706 -12.0006 -12.0006 -11.9831 -11.9831 -11.9617 -11.9617 -11.9425 -11.9425 -7.7098 -7.7098 -7.6914 -7.6914 -7.6375 -7.6375 -7.6177 -7.6177 -3.3167 -3.3167 -3.2642 -3.2642 -3.0916 -3.0916 -2.9043 -2.9043 -2.7329 -2.7329 -2.6729 -2.6729 -2.5462 -2.5462 -2.3372 -2.3372 -2.0977 -2.0977 -1.8510 -1.8510 -1.5544 -1.5544 -1.4769 -1.4769 -1.3844 -1.3844 -1.3406 -1.3406 -1.2080 -1.2080 -1.1769 -1.1769 -1.0421 -1.0421 -0.8969 -0.8969 -0.8044 -0.8044 -0.7532 -0.7532 -0.6246 -0.6246 -0.4559 -0.4559 -0.2926 -0.2926 -0.1817 -0.1817 0.5092 0.5092 0.7274 0.7274 0.7850 0.7850 0.8547 0.8547 1.6673 1.6673 1.7689 1.7689 1.8799 1.8799 2.0758 2.0758 7.1005 7.1005 7.4446 7.4446 7.4952 7.4952 7.5592 7.5592 7.7473 7.7473 7.8314 7.8314 8.0138 8.0138 8.1196 8.1196 8.3497 8.3497 8.3812 8.3812 8.5295 8.5295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7070 0.0240 ( 10730 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.3836 -16.3836 -16.2933 -16.2933 -16.2799 -16.2799 -16.2516 -16.2516 -15.0547 -15.0547 -15.0210 -15.0210 -14.9596 -14.9596 -14.8999 -14.8999 -14.2322 -14.2322 -14.2126 -14.2126 -14.1805 -14.1805 -14.1278 -14.1278 -13.0956 -13.0956 -13.0581 -13.0581 -12.0156 -12.0156 -11.9777 -11.9777 -11.9667 -11.9667 -11.9292 -11.9292 -7.7312 -7.7312 -7.7027 -7.7027 -7.6193 -7.6193 -7.6116 -7.6116 -3.4204 -3.4204 -3.3112 -3.3112 -3.1222 -3.1222 -2.8613 -2.8613 -2.7444 -2.7444 -2.6041 -2.6041 -2.5131 -2.5131 -2.2568 -2.2568 -2.0890 -2.0890 -1.6981 -1.6981 -1.6353 -1.6353 -1.5217 -1.5217 -1.4609 -1.4609 -1.3834 -1.3834 -1.2860 -1.2860 -1.2252 -1.2252 -1.0603 -1.0603 -0.9298 -0.9298 -0.7690 -0.7690 -0.7222 -0.7222 -0.6383 -0.6383 -0.4317 -0.4317 -0.2234 -0.2234 -0.0852 -0.0852 0.4572 0.4572 0.7229 0.7229 0.8055 0.8055 0.9673 0.9673 1.6772 1.6772 1.7106 1.7106 1.9282 1.9282 2.0452 2.0452 7.2011 7.2011 7.3653 7.3653 7.5354 7.5354 7.6328 7.6328 7.8742 7.8742 7.9750 7.9750 8.0657 8.0657 8.1338 8.1338 8.2984 8.2984 8.4539 8.4539 8.4987 8.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7070 0.3186 ( 10704 PWs) bands (ev): 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7.9844 8.0849 8.0849 8.1046 8.1046 8.2301 8.2301 8.4085 8.4085 8.5376 8.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7070-0.2706 ( 10710 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.3650 -16.3650 -16.3026 -16.3026 -16.2761 -16.2761 -16.2679 -16.2679 -15.0483 -15.0483 -15.0167 -15.0167 -14.9628 -14.9628 -14.9028 -14.9028 -14.2421 -14.2421 -14.2010 -14.2010 -14.1650 -14.1650 -14.1450 -14.1450 -13.0880 -13.0880 -13.0666 -13.0666 -12.0031 -12.0031 -11.9834 -11.9834 -11.9622 -11.9622 -11.9424 -11.9424 -7.7224 -7.7224 -7.7052 -7.7052 -7.6244 -7.6244 -7.6118 -7.6118 -3.4029 -3.4029 -3.2733 -3.2733 -3.0712 -3.0712 -2.8327 -2.8327 -2.7913 -2.7913 -2.6247 -2.6247 -2.5089 -2.5089 -2.3462 -2.3462 -2.1031 -2.1031 -1.8604 -1.8604 -1.5763 -1.5763 -1.4985 -1.4985 -1.4493 -1.4493 -1.4062 -1.4062 -1.2691 -1.2691 -1.2029 -1.2029 -1.0359 -1.0359 -0.9145 -0.9145 -0.7639 -0.7639 -0.6860 -0.6860 -0.5547 -0.5547 -0.5054 -0.5054 -0.2023 -0.2023 -0.1169 -0.1169 0.5042 0.5042 0.6256 0.6256 0.8918 0.8918 0.9318 0.9318 1.6921 1.6921 1.7871 1.7871 1.8905 1.8905 1.9906 1.9906 7.1832 7.1832 7.4817 7.4817 7.5863 7.5863 7.7294 7.7294 7.8279 7.8279 7.9137 7.9137 7.9413 7.9413 8.2288 8.2288 8.3874 8.3875 8.3977 8.3977 8.5580 8.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2441 0.0960 ( 10736 PWs) bands (ev): -30.2951 -30.2951 -30.2886 -30.2886 -16.3384 -16.3384 -16.3346 -16.3346 -16.2896 -16.2896 -16.2427 -16.2427 -15.0802 -15.0802 -15.0143 -15.0143 -14.9655 -14.9655 -14.8914 -14.8914 -14.2212 -14.2212 -14.2023 -14.2023 -14.1788 -14.1788 -14.1271 -14.1271 -13.1000 -13.1000 -13.0571 -13.0571 -12.0212 -12.0212 -11.9754 -11.9754 -11.9689 -11.9689 -11.9279 -11.9279 -7.7301 -7.7301 -7.7239 -7.7239 -7.6090 -7.6090 -7.6080 -7.6080 -3.4768 -3.4768 -3.3521 -3.3521 -3.0528 -3.0528 -2.9266 -2.9266 -2.6210 -2.6210 -2.5898 -2.5898 -2.5694 -2.5694 -2.1666 -2.1666 -2.1434 -2.1434 -1.7352 -1.7352 -1.6437 -1.6437 -1.5783 -1.5783 -1.5024 -1.5024 -1.4366 -1.4366 -1.3439 -1.3439 -1.2259 -1.2259 -1.0575 -1.0575 -0.9136 -0.9136 -0.8278 -0.8278 -0.6105 -0.6105 -0.5792 -0.5792 -0.4081 -0.4081 -0.2275 -0.2275 0.0271 0.0271 0.3671 0.3671 0.7942 0.7942 0.8280 0.8280 1.0252 1.0252 1.7455 1.7455 1.7773 1.7773 1.8866 1.8866 1.9116 1.9116 7.4366 7.4366 7.4668 7.4668 7.5753 7.5753 7.6279 7.6279 7.8117 7.8117 8.0198 8.0198 8.0651 8.0651 8.1629 8.1629 8.2936 8.2936 8.4511 8.4511 8.5419 8.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2441 0.3906 ( 10720 PWs) bands (ev): -30.2935 -30.2935 -30.2902 -30.2902 -16.3279 -16.3279 -16.3116 -16.3116 -16.3026 -16.3026 -16.2667 -16.2667 -15.0613 -15.0613 -15.0290 -15.0290 -14.9470 -14.9470 -14.9095 -14.9095 -14.2186 -14.2186 -14.2095 -14.2095 -14.1639 -14.1639 -14.1381 -14.1381 -13.0895 -13.0895 -13.0680 -13.0680 -12.0065 -12.0065 -11.9823 -11.9823 -11.9636 -11.9636 -11.9423 -11.9423 -7.7258 -7.7258 -7.7224 -7.7224 -7.6118 -7.6118 -7.6109 -7.6109 -3.4015 -3.4015 -3.3515 -3.3515 -3.0253 -3.0253 -2.8145 -2.8145 -2.7711 -2.7711 -2.6559 -2.6559 -2.5374 -2.5374 -2.3008 -2.3008 -2.0800 -2.0800 -1.8753 -1.8753 -1.5939 -1.5939 -1.5755 -1.5755 -1.4701 -1.4701 -1.4423 -1.4423 -1.3279 -1.3279 -1.2681 -1.2681 -0.9882 -0.9882 -0.8835 -0.8835 -0.8216 -0.8216 -0.6121 -0.6121 -0.5290 -0.5290 -0.5006 -0.5006 -0.1038 -0.1038 -0.0042 -0.0042 0.4323 0.4323 0.6088 0.6088 0.9415 0.9415 1.0044 1.0044 1.7644 1.7644 1.8288 1.8288 1.8462 1.8462 1.8859 1.8859 7.4023 7.4023 7.4299 7.4299 7.6450 7.6450 7.7129 7.7129 7.9776 7.9776 8.0362 8.0362 8.1051 8.1051 8.1338 8.1338 8.2812 8.2812 8.4446 8.4446 8.5303 8.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7296 ev ! total energy = -485.41274247 Ry Harris-Foulkes estimate = -485.41274247 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -203.33068024 Ry hartree contribution = 144.85961390 Ry xc contribution = -142.27123789 Ry ewald contribution = -284.67043824 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file SrxC2N3x2.save init_run : 18.00s CPU 10.18s WALL ( 1 calls) electrons : 377.28s CPU 241.90s WALL ( 1 calls) Called by init_run: wfcinit : 15.81s CPU 8.71s WALL ( 1 calls) potinit : 0.32s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 303.73s CPU 202.91s WALL ( 12 calls) sum_band : 68.45s CPU 35.87s WALL ( 12 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.34s CPU 0.17s WALL ( 13 calls) newd : 4.56s CPU 2.84s WALL ( 13 calls) mix_rho : 0.23s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.36s CPU 0.71s WALL ( 650 calls) cegterg : 292.37s CPU 196.96s WALL ( 312 calls) Called by sum_band: sum_band:bec : 5.09s CPU 2.59s WALL ( 312 calls) addusdens : 2.68s CPU 1.85s WALL ( 12 calls) Called by *egterg: h_psi : 203.08s CPU 120.20s WALL ( 1344 calls) s_psi : 18.91s CPU 12.51s WALL ( 1344 calls) g_psi : 0.43s CPU 0.28s WALL ( 1006 calls) cdiaghg : 44.27s CPU 41.76s WALL ( 1318 calls) cegterg:over : 9.66s CPU 9.59s WALL ( 1006 calls) cegterg:upda : 12.20s CPU 8.83s WALL ( 1006 calls) cegterg:last : 2.91s CPU 2.91s WALL ( 312 calls) cdiaghg:chol : 2.62s CPU 2.55s WALL ( 1318 calls) cdiaghg:inve : 2.01s CPU 1.93s WALL ( 1318 calls) cdiaghg:para : 3.54s CPU 3.42s WALL ( 2636 calls) Called by h_psi: h_psi:vloc : 158.44s CPU 91.29s WALL ( 1344 calls) h_psi:vnl : 43.53s CPU 28.27s WALL ( 1344 calls) add_vuspsi : 21.46s CPU 13.84s WALL ( 1344 calls) General routines calbec : 33.70s CPU 20.35s WALL ( 1656 calls) fft : 0.79s CPU 0.43s WALL ( 387 calls) ffts : 0.09s CPU 0.05s WALL ( 100 calls) fftw : 184.99s CPU 103.79s WALL ( 550580 calls) interpolate : 0.26s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 72.02s CPU 43.48s WALL ( 551067 calls) PWSCF : 6m42.82s CPU 4m23.61s WALL This run was terminated on: 18:56:19 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=