Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:17:49 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 32 9 3037 1357 209 Max 56 33 10 3046 1379 214 Sum 2001 1185 341 109459 49247 7573 bravais-lattice index = 14 lattice parameter (alat) = 6.7879 a.u. unit-cell volume = 509.0990 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 6.787896 celldm(2)= 1.000000 celldm(3)= 1.627784 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.627784 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.614332 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Co 17.00 58.93320 Co( 1.00) Pd 18.00 106.42000 Pd( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1535830), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3071661), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1535830), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.3071661), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1535830), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.3071661), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1535830), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.3071661), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1535830), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.3071661), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1535830), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.3071661), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1535830), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.3071661), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1535830), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.3071661), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1535830), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.3071661), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1535830), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.3071661), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 109459 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 49247 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 356, 96) NL pseudopotentials 0.55 Mb ( 178, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3046) G-vector shells 0.01 Mb ( 1522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 356, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.60 Mb ( 204, 2, 96) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 79.99834, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 14.0 secs total energy = -1108.60623345 Ry Harris-Foulkes estimate = -1109.42953795 Ry estimated scf accuracy < 1.06082006 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.8 secs total energy = -1107.84768708 Ry Harris-Foulkes estimate = -1109.99907105 Ry estimated scf accuracy < 7.45422088 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.2 total cpu time spent up to now is 31.2 secs total energy = -1108.70487926 Ry Harris-Foulkes estimate = -1109.54623914 Ry estimated scf accuracy < 4.42934527 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.1 total cpu time spent up to now is 38.0 secs total energy = -1109.09116620 Ry Harris-Foulkes estimate = -1109.12910555 Ry estimated scf accuracy < 0.11155225 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 2.2 total cpu time spent up to now is 44.6 secs total energy = -1109.10667648 Ry Harris-Foulkes estimate = -1109.10987449 Ry estimated scf accuracy < 0.00727295 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-06, avg # of iterations = 2.6 total cpu time spent up to now is 52.0 secs total energy = -1109.10787897 Ry Harris-Foulkes estimate = -1109.10802554 Ry estimated scf accuracy < 0.00036408 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 2.3 total cpu time spent up to now is 58.9 secs total energy = -1109.10795789 Ry Harris-Foulkes estimate = -1109.10796964 Ry estimated scf accuracy < 0.00004839 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.2 total cpu time spent up to now is 64.9 secs total energy = -1109.10796407 Ry Harris-Foulkes estimate = -1109.10796492 Ry estimated scf accuracy < 0.00000432 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-09, avg # of iterations = 2.9 total cpu time spent up to now is 71.4 secs total energy = -1109.10796472 Ry Harris-Foulkes estimate = -1109.10796480 Ry estimated scf accuracy < 0.00000047 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.2 total cpu time spent up to now is 77.4 secs total energy = -1109.10796478 Ry Harris-Foulkes estimate = -1109.10796478 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 2.9 total cpu time spent up to now is 84.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6155 PWs) bands (ev): -74.3898 -74.3898 -74.3519 -74.3519 -66.4479 -66.4479 -66.4470 -66.4470 -40.2067 -40.2067 -40.0970 -40.0970 -38.6323 -38.6323 -38.4564 -38.4564 -38.2629 -38.2629 -38.2535 -38.2535 -35.2989 -35.2989 -35.2925 -35.2925 -30.8510 -30.8510 -30.8389 -30.8389 -30.8371 -30.8371 -30.8330 -30.8330 3.4397 3.4397 5.9074 5.9074 10.6755 10.6755 11.2244 11.2244 11.9590 11.9590 11.9951 11.9951 12.7912 12.7912 13.0207 13.0207 13.0528 13.0528 13.1984 13.1984 14.3757 14.3757 14.6995 14.6995 14.8439 14.8439 15.2777 15.2777 15.3180 15.3180 15.5906 15.5906 15.6966 15.6966 16.3133 16.3133 16.3885 16.3885 16.5389 16.5389 16.9187 16.9187 17.3959 17.3959 17.5574 17.5574 17.8913 17.8913 18.0208 18.0208 20.7545 20.7545 21.1564 21.1564 21.1690 21.1690 21.5229 21.5229 22.3622 22.3622 24.5363 24.5363 25.3735 25.3741 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 0.0000 0.0000 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 0.1536 ( 6171 PWs) bands (ev): -74.3907 -74.3907 -74.3514 -74.3514 -66.4481 -66.4481 -66.4469 -66.4469 -40.2066 -40.2066 -40.0972 -40.0972 -38.6323 -38.6323 -38.4565 -38.4565 -38.2627 -38.2627 -38.2538 -38.2538 -35.2987 -35.2987 -35.2928 -35.2928 -30.8498 -30.8498 -30.8394 -30.8394 -30.8384 -30.8384 -30.8325 -30.8325 3.5011 3.5011 5.8565 5.8565 10.5146 10.5146 11.0393 11.0393 11.9806 11.9806 12.0162 12.0162 12.8048 12.8048 12.9904 12.9904 13.0221 13.0221 13.3152 13.3152 14.2111 14.2111 14.8199 14.8199 14.9504 14.9504 15.1489 15.1489 15.4650 15.4650 15.8124 15.8124 16.0447 16.0447 16.1517 16.1517 16.1524 16.1524 16.3124 16.3124 16.9755 16.9755 17.4500 17.4500 17.5578 17.5578 18.3054 18.3054 18.4440 18.4440 20.1354 20.1354 21.1183 21.1183 21.1347 21.1347 22.1387 22.1387 22.6845 22.6845 24.5257 24.5257 25.1097 25.1097 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 0.0000 0.0000 k = 0.0000 0.0000-0.3072 ( 6160 PWs) bands (ev): -74.3907 -74.3907 -74.3510 -74.3510 -66.4482 -66.4482 -66.4467 -66.4467 -40.2065 -40.2065 -40.0972 -40.0972 -38.6323 -38.6323 -38.4565 -38.4565 -38.2624 -38.2624 -38.2538 -38.2538 -35.2985 -35.2985 -35.2930 -35.2930 -30.8480 -30.8480 -30.8400 -30.8400 -30.8398 -30.8398 -30.8321 -30.8321 3.5671 3.5671 5.7979 5.7979 10.4324 10.4324 10.8109 10.8109 12.0036 12.0036 12.0388 12.0388 12.8183 12.8183 12.9584 12.9584 12.9906 12.9906 13.4983 13.4983 13.9791 13.9791 15.0251 15.0251 15.0397 15.0397 15.1477 15.1477 15.4567 15.4567 15.7665 15.7665 15.9025 15.9025 15.9209 15.9209 16.2712 16.2712 16.3131 16.3131 17.5003 17.5003 17.5540 17.5540 17.7558 17.7558 18.6454 18.6454 18.8159 18.8159 19.3461 19.3461 21.0405 21.0405 21.0613 21.0613 22.4379 22.4379 23.2790 23.2790 24.0478 24.0478 24.5155 24.5155 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 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 6163 PWs) bands (ev): -74.3880 -74.3880 -74.3537 -74.3537 -66.4478 -66.4478 -66.4470 -66.4470 -40.2013 -40.2013 -40.1025 -40.1025 -38.6241 -38.6241 -38.4656 -38.4656 -38.2628 -38.2628 -38.2545 -38.2545 -35.2988 -35.2988 -35.2931 -35.2931 -30.8506 -30.8506 -30.8403 -30.8403 -30.8373 -30.8373 -30.8340 -30.8340 3.6424 3.6424 5.9577 5.9577 10.8908 10.8908 11.3471 11.3471 11.8674 11.8674 11.9199 11.9199 12.3672 12.3672 12.8691 12.8691 12.9071 12.9071 13.6588 13.6588 14.3145 14.3145 14.4664 14.4664 14.7877 14.7877 15.2652 15.2652 15.3637 15.3637 15.6738 15.6738 15.7000 15.7000 15.9588 15.9588 16.4458 16.4458 16.5186 16.5186 17.2656 17.2656 17.2947 17.2947 17.3219 17.3219 17.3870 17.3870 18.4078 18.4078 19.8510 19.8510 21.2083 21.2083 21.3316 21.3316 22.0814 22.0814 22.7462 22.7462 25.0015 25.0015 25.3075 25.3075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1536 ( 6168 PWs) bands (ev): -74.3888 -74.3888 -74.3531 -74.3531 -66.4479 -66.4479 -66.4469 -66.4469 -40.2012 -40.2012 -40.1027 -40.1027 -38.6240 -38.6240 -38.4657 -38.4657 -38.2626 -38.2626 -38.2547 -38.2547 -35.2987 -35.2987 -35.2933 -35.2933 -30.8496 -30.8496 -30.8412 -30.8412 -30.8380 -30.8380 -30.8335 -30.8335 3.7016 3.7016 5.9170 5.9170 10.6740 10.6740 11.1747 11.1747 11.9237 11.9237 11.9530 11.9530 12.3598 12.3598 12.8220 12.8220 12.8952 12.8952 13.7296 13.7296 14.2791 14.2791 14.4858 14.4858 14.8835 14.8835 15.2453 15.2453 15.5479 15.5479 15.7421 15.7421 15.7687 15.7687 16.0894 16.0894 16.2475 16.2475 16.3986 16.3986 17.0237 17.0237 17.3552 17.3552 17.3716 17.3716 18.0000 18.0000 18.7172 18.7172 19.6333 19.6333 21.3098 21.3098 21.3714 21.3714 22.1079 22.1079 22.9148 22.9148 24.7153 24.7153 25.0997 25.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.3072 ( 6160 PWs) bands (ev): -74.3885 -74.3885 -74.3530 -74.3530 -66.4480 -66.4480 -66.4468 -66.4468 -40.2011 -40.2011 -40.1027 -40.1027 -38.6240 -38.6240 -38.4657 -38.4657 -38.2626 -38.2626 -38.2546 -38.2546 -35.2984 -35.2984 -35.2935 -35.2935 -30.8481 -30.8481 -30.8424 -30.8424 -30.8385 -30.8385 -30.8331 -30.8331 3.7653 3.7653 5.8694 5.8694 10.5419 10.5419 10.9667 10.9667 11.9696 11.9696 11.9904 11.9904 12.3458 12.3458 12.7702 12.7702 12.8858 12.8858 13.9265 13.9265 14.0220 14.0220 14.6519 14.6519 15.0186 15.0186 15.1568 15.1568 15.5007 15.5007 15.5766 15.5766 15.8861 15.8861 16.1623 16.1623 16.1898 16.1898 16.5311 16.5311 17.1916 17.1916 17.3852 17.3852 17.4311 17.4311 18.8268 18.8268 18.9572 18.9572 19.0520 19.0520 21.0311 21.0311 21.2583 21.2583 22.5988 22.5988 23.3102 23.3102 23.8728 23.8728 24.8356 24.8356 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 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 6149 PWs) bands (ev): -74.3826 -74.3826 -74.3582 -74.3582 -66.4476 -66.4476 -66.4470 -66.4470 -40.1861 -40.1861 -40.1179 -40.1179 -38.6006 -38.6006 -38.4911 -38.4911 -38.2624 -38.2624 -38.2568 -38.2568 -35.2984 -35.2984 -35.2944 -35.2944 -30.8498 -30.8498 -30.8430 -30.8430 -30.8387 -30.8387 -30.8356 -30.8356 4.2087 4.2087 5.9879 5.9879 11.2203 11.2203 11.4831 11.4831 11.5712 11.5712 11.8395 11.8395 12.0984 12.0984 12.4797 12.4797 13.1478 13.1478 13.9227 13.9227 13.9643 13.9643 14.3232 14.3232 14.6696 14.6696 14.9332 14.9332 15.1832 15.1832 15.6987 15.6987 15.8251 15.8251 15.9369 15.9369 16.1833 16.1833 16.5114 16.5114 16.5813 16.5813 16.9636 16.9636 17.2951 17.2951 17.7454 17.7454 19.2597 19.2597 19.3966 19.3966 20.3797 20.3797 21.6363 21.6363 22.6401 22.6401 23.0549 23.0549 24.5392 24.5392 24.6535 24.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1536 ( 6150 PWs) bands (ev): -74.3827 -74.3827 -74.3582 -74.3582 -66.4477 -66.4477 -66.4469 -66.4469 -40.1861 -40.1861 -40.1179 -40.1179 -38.6007 -38.6007 -38.4911 -38.4911 -38.2623 -38.2623 -38.2569 -38.2569 -35.2983 -35.2983 -35.2945 -35.2945 -30.8494 -30.8494 -30.8441 -30.8441 -30.8384 -30.8384 -30.8352 -30.8352 4.2618 4.2618 5.9766 5.9766 10.8192 10.8192 11.3881 11.3881 11.7488 11.7488 11.8706 11.8706 11.9902 11.9902 12.4296 12.4296 13.1175 13.1175 13.9517 13.9517 14.1014 14.1014 14.3665 14.3665 14.6788 14.6788 15.0811 15.0811 15.3924 15.3924 15.6305 15.6305 15.8301 15.8301 15.9103 15.9103 16.0959 16.0959 16.4982 16.4982 16.6761 16.6761 17.0548 17.0548 17.2295 17.2295 17.9579 17.9579 19.3861 19.3861 19.5662 19.5662 20.8103 20.8103 21.6638 21.6638 21.9167 21.9167 23.2883 23.2883 23.8402 23.8402 25.0102 25.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3072 ( 6148 PWs) bands (ev): -74.3826 -74.3826 -74.3583 -74.3583 -66.4477 -66.4477 -66.4468 -66.4468 -40.1862 -40.1862 -40.1179 -40.1179 -38.6008 -38.6008 -38.4911 -38.4911 -38.2623 -38.2623 -38.2569 -38.2569 -35.2982 -35.2982 -35.2946 -35.2946 -30.8488 -30.8488 -30.8453 -30.8453 -30.8381 -30.8381 -30.8349 -30.8349 4.3184 4.3184 5.9610 5.9610 10.5799 10.5799 11.2432 11.2432 11.8452 11.8452 11.8862 11.8862 11.9164 11.9164 12.3759 12.3759 13.0893 13.0893 13.9951 13.9951 14.2597 14.2597 14.3093 14.3093 14.6882 14.6882 15.1774 15.1774 15.4861 15.4861 15.7355 15.7355 15.8236 15.8236 15.9899 15.9899 15.9991 15.9991 16.4987 16.4987 16.6471 16.6471 17.1060 17.1060 17.2651 17.2651 18.1100 18.1100 19.7121 19.7121 19.9277 19.9277 20.9316 20.9316 21.4737 21.4737 21.6814 21.6814 23.2682 23.2682 23.4853 23.4853 24.6572 24.6572 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 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 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 0.4286-0.0000 ( 6154 PWs) bands (ev): -74.3749 -74.3749 -74.3660 -74.3660 -66.4473 -66.4473 -66.4471 -66.4471 -40.1643 -40.1643 -40.1400 -40.1400 -38.5663 -38.5663 -38.5273 -38.5273 -38.2614 -38.2614 -38.2594 -38.2594 -35.2975 -35.2975 -35.2961 -35.2961 -30.8488 -30.8488 -30.8465 -30.8465 -30.8386 -30.8386 -30.8372 -30.8372 4.9927 4.9927 5.6936 5.6936 10.9046 10.9046 11.1356 11.1356 11.8770 11.8770 12.0952 12.0952 12.2343 12.2343 12.4581 12.4581 13.4310 13.4310 13.7004 13.7004 13.8228 13.8228 13.8438 13.8438 14.6616 14.6616 14.6975 14.6975 15.3934 15.3934 15.6276 15.6276 15.7500 15.7500 15.8231 15.8231 15.9451 15.9451 15.9931 15.9931 16.5990 16.5990 16.7275 16.7275 17.5419 17.5419 17.7956 17.7956 19.3976 19.3976 19.7935 19.7935 20.5787 20.5787 21.4927 21.4927 22.9046 22.9046 23.1613 23.1613 23.6159 23.6159 23.6851 23.6851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1536 ( 6151 PWs) bands (ev): -74.3750 -74.3750 -74.3657 -74.3657 -66.4473 -66.4473 -66.4471 -66.4471 -40.1643 -40.1643 -40.1401 -40.1401 -38.5663 -38.5663 -38.5273 -38.5273 -38.2613 -38.2613 -38.2595 -38.2595 -35.2975 -35.2975 -35.2961 -35.2961 -30.8491 -30.8491 -30.8472 -30.8472 -30.8380 -30.8380 -30.8367 -30.8367 5.0351 5.0351 5.7163 5.7163 10.6779 10.6779 11.0123 11.0123 11.8859 11.8859 12.0714 12.0714 12.1400 12.1400 12.2877 12.2877 13.4281 13.4281 13.7707 13.7707 13.9681 13.9681 14.1357 14.1357 14.5843 14.5843 14.8559 14.8559 15.4267 15.4267 15.5866 15.5866 15.6877 15.6877 15.7952 15.7952 15.9460 15.9460 16.2031 16.2031 16.6743 16.6743 16.8378 16.8378 17.3872 17.3872 17.6850 17.6850 19.8124 19.8124 20.2116 20.2116 20.6396 20.6396 21.5309 21.5309 22.1049 22.1049 22.6996 22.6996 23.6744 23.6744 24.2994 24.2994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3072 ( 6140 PWs) bands (ev): -74.3744 -74.3744 -74.3659 -74.3659 -66.4473 -66.4473 -66.4470 -66.4470 -40.1643 -40.1643 -40.1399 -40.1399 -38.5663 -38.5663 -38.5272 -38.5272 -38.2613 -38.2613 -38.2593 -38.2593 -35.2975 -35.2975 -35.2961 -35.2961 -30.8493 -30.8493 -30.8479 -30.8479 -30.8375 -30.8375 -30.8362 -30.8362 5.0796 5.0796 5.7386 5.7386 10.4809 10.4809 10.8719 10.8719 11.8971 11.8971 12.0465 12.0465 12.0987 12.0987 12.1331 12.1331 13.4265 13.4265 13.8389 13.8389 14.1865 14.1865 14.3267 14.3267 14.5336 14.5336 14.9330 14.9330 15.4833 15.4833 15.5299 15.5299 15.6089 15.6089 15.7389 15.7389 16.0107 16.0107 16.4170 16.4170 16.7385 16.7385 16.9206 16.9206 17.2780 17.2780 17.5229 17.5229 20.6743 20.6743 20.7881 20.7881 20.8427 20.8427 21.1133 21.1133 21.5725 21.5725 22.1243 22.1243 23.7068 23.7068 24.3368 24.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 6177 PWs) bands (ev): -74.3865 -74.3865 -74.3556 -74.3556 -66.4477 -66.4477 -66.4470 -66.4470 -40.1968 -40.1968 -40.1078 -40.1078 -38.6169 -38.6169 -38.4743 -38.4743 -38.2625 -38.2625 -38.2548 -38.2548 -35.2988 -35.2988 -35.2936 -35.2936 -30.8503 -30.8503 -30.8413 -30.8413 -30.8378 -30.8378 -30.8351 -30.8351 3.8382 3.8382 6.0065 6.0065 11.0838 11.0838 11.5087 11.5087 11.5519 11.5519 11.9648 11.9648 12.1532 12.1532 12.7681 12.7681 12.9224 12.9224 13.7455 13.7455 14.2293 14.2293 14.5241 14.5241 14.9362 14.9362 15.1004 15.1004 15.2103 15.2103 15.5730 15.5730 15.7441 15.7441 15.9779 15.9779 16.2253 16.2253 16.8704 16.8704 16.9696 16.9696 17.3165 17.3165 17.3935 17.3935 17.4468 17.4468 18.0835 18.0835 19.7425 19.7425 20.7595 20.7595 20.9423 20.9423 22.4862 22.4862 23.5337 23.5337 24.7951 24.7951 25.6354 25.6354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 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 = 0.1429 0.1429 0.1536 ( 6150 PWs) bands (ev): -74.3864 -74.3864 -74.3547 -74.3547 -66.4478 -66.4478 -66.4469 -66.4469 -40.1966 -40.1966 -40.1077 -40.1077 -38.6167 -38.6167 -38.4742 -38.4742 -38.2623 -38.2623 -38.2549 -38.2549 -35.2986 -35.2986 -35.2937 -35.2937 -30.8493 -30.8493 -30.8422 -30.8422 -30.8382 -30.8382 -30.8346 -30.8346 3.8957 3.8957 5.9739 5.9739 10.8456 10.8456 11.2583 11.2583 11.6869 11.6869 11.9538 11.9538 12.1801 12.1801 12.6903 12.6903 12.9418 12.9418 13.8337 13.8337 14.3037 14.3037 14.4202 14.4202 14.9977 14.9977 15.1432 15.1432 15.4288 15.4288 15.5416 15.5416 15.8973 15.8973 16.0371 16.0371 16.1429 16.1429 16.5773 16.5773 17.0766 17.0766 17.1216 17.1216 17.4126 17.4126 18.0785 18.0785 18.3777 18.3777 19.6260 19.6260 20.6269 20.6269 21.3417 21.3417 22.2753 22.2753 23.6426 23.6426 24.6595 24.6595 24.8697 24.8697 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1429-0.3072 ( 6160 PWs) bands (ev): -74.3867 -74.3867 -74.3547 -74.3547 -66.4479 -66.4479 -66.4468 -66.4468 -40.1966 -40.1966 -40.1078 -40.1078 -38.6168 -38.6168 -38.4743 -38.4743 -38.2622 -38.2622 -38.2549 -38.2549 -35.2984 -35.2984 -35.2939 -35.2939 -30.8481 -30.8481 -30.8435 -30.8435 -30.8385 -30.8385 -30.8342 -30.8342 3.9572 3.9572 5.9350 5.9350 10.6964 10.6964 11.0468 11.0468 11.7406 11.7406 11.9458 11.9458 12.2024 12.2024 12.6153 12.6153 12.9430 12.9430 14.0513 14.0513 14.1151 14.1151 14.4995 14.4995 15.0493 15.0493 15.2221 15.2221 15.2520 15.2520 15.5574 15.5574 15.9071 15.9071 16.0709 16.0709 16.4327 16.4327 16.4953 16.4953 17.0507 17.0507 17.1553 17.1553 17.4581 17.4581 18.6486 18.6486 18.7968 18.7968 19.3212 19.3212 20.4476 20.4476 21.3502 21.3502 22.3360 22.3360 23.8066 23.8066 23.9930 23.9930 25.2292 25.2293 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 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 6154 PWs) bands (ev): -74.3812 -74.3812 -74.3598 -74.3598 -66.4475 -66.4475 -66.4470 -66.4470 -40.1836 -40.1836 -40.1220 -40.1220 -38.5961 -38.5961 -38.4979 -38.4979 -38.2614 -38.2614 -38.2558 -38.2558 -35.2984 -35.2984 -35.2948 -35.2948 -30.8495 -30.8495 -30.8435 -30.8435 -30.8396 -30.8396 -30.8366 -30.8366 4.3834 4.3834 6.0418 6.0418 11.0975 11.0975 11.1637 11.1637 11.7283 11.7283 12.0160 12.0160 12.2429 12.2429 12.4727 12.4727 13.0306 13.0306 13.8847 13.8847 14.1179 14.1179 14.5317 14.5317 14.7397 14.7397 14.9118 14.9118 15.1277 15.1277 15.3471 15.3471 15.7616 15.7616 16.0262 16.0262 16.1668 16.1668 16.5851 16.5851 16.7821 16.7821 16.8392 16.8392 17.3397 17.3397 17.7544 17.7544 18.6184 18.6184 19.3301 19.3301 20.2958 20.2958 20.6265 20.6265 22.3889 22.3889 24.0082 24.0082 24.7421 24.7421 25.5364 25.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1536 ( 6148 PWs) bands (ev): -74.3811 -74.3811 -74.3597 -74.3597 -66.4476 -66.4476 -66.4469 -66.4469 -40.1836 -40.1836 -40.1219 -40.1219 -38.5961 -38.5961 -38.4979 -38.4979 -38.2614 -38.2614 -38.2557 -38.2557 -35.2983 -35.2983 -35.2949 -35.2949 -30.8491 -30.8491 -30.8445 -30.8445 -30.8392 -30.8392 -30.8364 -30.8364 4.4352 4.4352 6.0334 6.0334 10.9289 10.9289 11.0314 11.0314 11.6374 11.6374 11.9433 11.9433 12.2687 12.2687 12.4164 12.4164 13.1075 13.1075 13.9641 13.9641 14.1563 14.1563 14.4711 14.4711 14.7584 14.7584 15.1043 15.1043 15.2593 15.2593 15.3936 15.3936 15.8544 15.8544 15.9614 15.9614 16.0980 16.0980 16.5388 16.5388 16.7583 16.7583 16.9129 16.9129 17.2899 17.2899 18.0135 18.0135 18.8012 18.8012 19.5197 19.5197 20.5047 20.5047 20.6967 20.6967 22.0280 22.0280 23.6573 23.6573 24.5547 24.5547 25.1057 25.1057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3072 ( 6154 PWs) bands (ev): -74.3815 -74.3815 -74.3595 -74.3595 -66.4476 -66.4476 -66.4468 -66.4468 -40.1836 -40.1836 -40.1221 -40.1221 -38.5961 -38.5961 -38.4979 -38.4979 -38.2613 -38.2613 -38.2559 -38.2559 -35.2982 -35.2982 -35.2950 -35.2950 -30.8485 -30.8485 -30.8456 -30.8456 -30.8389 -30.8389 -30.8362 -30.8362 4.4902 4.4902 6.0211 6.0211 10.7432 10.7432 10.9338 10.9338 11.5957 11.5957 11.8580 11.8580 12.3043 12.3043 12.3600 12.3600 13.1420 13.1420 14.0870 14.0870 14.2371 14.2371 14.3293 14.3293 14.7548 14.7548 15.1671 15.1671 15.3116 15.3116 15.5945 15.5945 15.8569 15.8569 15.9922 15.9922 16.2328 16.2328 16.4411 16.4411 16.6224 16.6224 16.9427 16.9427 17.3150 17.3150 18.1963 18.1963 19.0132 19.0132 20.1726 20.1726 20.2724 20.2724 21.1125 21.1125 21.4132 21.4132 23.0781 23.0781 24.5446 24.5446 24.6714 24.6714 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 0.0668 0.0668 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4286-0.0000 ( 6163 PWs) bands (ev): -74.3743 -74.3743 -74.3669 -74.3669 -66.4472 -66.4472 -66.4471 -66.4471 -40.1644 -40.1644 -40.1423 -40.1423 -38.5657 -38.5657 -38.5307 -38.5307 -38.2598 -38.2598 -38.2575 -38.2575 -35.2977 -35.2977 -35.2964 -35.2964 -30.8489 -30.8489 -30.8462 -30.8462 -30.8402 -30.8402 -30.8379 -30.8379 5.1294 5.1294 5.7807 5.7807 10.7138 10.7138 10.7867 10.7867 12.1241 12.1241 12.2252 12.2252 12.4915 12.4915 12.5052 12.5052 13.2237 13.2237 13.6637 13.6637 14.1161 14.1161 14.1759 14.1759 14.6810 14.6810 14.6909 14.6909 15.2861 15.2861 15.3985 15.3985 15.6564 15.6564 15.8649 15.8649 15.9680 15.9680 16.0503 16.0503 16.7217 16.7217 16.7321 16.7321 17.4833 17.4833 17.7572 17.7572 19.2905 19.2905 19.4594 19.4594 19.8394 19.8394 20.3441 20.3441 22.5164 22.5164 23.3755 23.3755 24.6360 24.6360 25.0265 25.0265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1536 ( 6150 PWs) bands (ev): -74.3742 -74.3742 -74.3664 -74.3664 -66.4473 -66.4473 -66.4470 -66.4470 -40.1643 -40.1643 -40.1423 -40.1423 -38.5656 -38.5656 -38.5307 -38.5307 -38.2597 -38.2597 -38.2575 -38.2575 -35.2976 -35.2976 -35.2964 -35.2964 -30.8490 -30.8490 -30.8469 -30.8469 -30.8395 -30.8395 -30.8376 -30.8376 5.1710 5.1710 5.8030 5.8030 10.5623 10.5623 10.6785 10.6785 12.1185 12.1185 12.2056 12.2056 12.2777 12.2777 12.3572 12.3572 13.3906 13.3906 13.7523 13.7523 14.1598 14.1598 14.2994 14.2994 14.6302 14.6302 14.8604 14.8604 15.2843 15.2843 15.4202 15.4202 15.7189 15.7189 15.8397 15.8397 15.9453 15.9453 16.1984 16.1984 16.7119 16.7119 16.8397 16.8397 17.3424 17.3424 17.6611 17.6611 19.5109 19.5109 19.8126 19.8126 20.1133 20.1133 20.4131 20.4131 22.1416 22.1416 23.0886 23.0886 24.3457 24.3457 24.8536 24.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3072 ( 6144 PWs) bands (ev): -74.3742 -74.3742 -74.3662 -74.3662 -66.4473 -66.4473 -66.4470 -66.4470 -40.1642 -40.1642 -40.1423 -40.1423 -38.5656 -38.5656 -38.5307 -38.5307 -38.2596 -38.2596 -38.2575 -38.2575 -35.2976 -35.2976 -35.2964 -35.2964 -30.8491 -30.8491 -30.8476 -30.8476 -30.8390 -30.8390 -30.8374 -30.8374 5.2147 5.2147 5.8248 5.8248 10.4171 10.4171 10.5664 10.5664 12.0430 12.0430 12.1859 12.1859 12.2087 12.2087 12.2413 12.2413 13.4759 13.4759 13.8789 13.8789 14.2216 14.2216 14.3599 14.3599 14.6002 14.6002 14.9704 14.9704 15.2871 15.2871 15.4685 15.4685 15.7143 15.7143 15.8264 15.8264 15.9786 15.9786 16.3320 16.3320 16.7325 16.7325 16.9003 16.9003 17.2335 17.2335 17.5223 17.5223 19.7032 19.7032 20.2587 20.2587 20.5292 20.5292 20.6837 20.6837 21.6254 21.6254 22.7224 22.7224 24.0832 24.0832 24.5162 24.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 6160 PWs) bands (ev): -74.3783 -74.3783 -74.3628 -74.3628 -66.4473 -66.4473 -66.4469 -66.4469 -40.1758 -40.1758 -40.1332 -40.1332 -38.5829 -38.5829 -38.5159 -38.5159 -38.2587 -38.2587 -38.2542 -38.2542 -35.2984 -35.2984 -35.2959 -35.2959 -30.8492 -30.8492 -30.8446 -30.8446 -30.8419 -30.8419 -30.8384 -30.8384 4.8610 4.8610 6.1153 6.1153 10.5917 10.5917 10.7101 10.7101 12.2242 12.2242 12.3129 12.3129 12.5047 12.5047 12.6081 12.6081 12.9297 12.9297 14.0245 14.0245 14.2223 14.2223 14.6556 14.6556 14.8273 14.8273 14.8378 14.8378 15.0059 15.0059 15.1391 15.1391 15.4763 15.4763 16.0432 16.0432 16.1220 16.1220 16.4606 16.4606 16.8077 16.8077 16.9545 16.9545 17.1718 17.1718 17.8890 17.8890 18.0341 18.0341 19.2702 19.2702 19.5041 19.5041 20.0178 20.0178 21.6027 21.6027 24.0961 24.0961 24.2682 24.2682 25.9146 25.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 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 = 0.2857 0.2857 0.1536 ( 6146 PWs) bands (ev): -74.3776 -74.3776 -74.3629 -74.3629 -66.4474 -66.4474 -66.4469 -66.4469 -40.1758 -40.1758 -40.1331 -40.1331 -38.5829 -38.5829 -38.5158 -38.5158 -38.2587 -38.2587 -38.2540 -38.2540 -35.2983 -35.2983 -35.2959 -35.2959 -30.8488 -30.8488 -30.8454 -30.8454 -30.8413 -30.8413 -30.8385 -30.8385 4.9085 4.9085 6.1178 6.1178 10.5158 10.5158 10.6928 10.6928 11.7380 11.7380 12.2808 12.2808 12.4478 12.4478 12.6397 12.6397 13.2022 13.2022 14.0822 14.0822 14.1776 14.1776 14.5722 14.5722 14.7997 14.7997 14.9505 14.9505 15.1670 15.1670 15.2812 15.2812 15.6334 15.6334 15.9365 15.9365 16.1917 16.1917 16.3911 16.3911 16.7825 16.7825 16.9315 16.9315 17.1455 17.1455 18.1450 18.1450 18.1637 18.1637 19.2140 19.2140 19.6145 19.6145 20.2974 20.2974 21.5266 21.5266 23.6928 23.6928 24.6377 24.6377 24.8444 24.8444 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 0.7563 0.7563 0.4412 0.4412 0.0000 0.0000 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 = 0.2857 0.2857-0.3072 ( 6138 PWs) bands (ev): -74.3776 -74.3776 -74.3625 -74.3625 -66.4474 -66.4474 -66.4469 -66.4469 -40.1757 -40.1757 -40.1330 -40.1330 -38.5828 -38.5828 -38.5157 -38.5157 -38.2586 -38.2586 -38.2540 -38.2540 -35.2983 -35.2983 -35.2959 -35.2959 -30.8484 -30.8484 -30.8462 -30.8462 -30.8409 -30.8409 -30.8385 -30.8385 4.9589 4.9589 6.1175 6.1175 10.4381 10.4381 10.6764 10.6764 11.4666 11.4666 12.1631 12.1631 12.3997 12.3997 12.6692 12.6692 13.3678 13.3678 14.1356 14.1356 14.1950 14.1950 14.4274 14.4274 14.7774 14.7774 15.0096 15.0096 15.3616 15.3616 15.4095 15.4095 15.7380 15.7380 15.9815 15.9815 16.2260 16.2260 16.3773 16.3773 16.6526 16.6526 16.8033 16.8033 17.2129 17.2129 18.3595 18.3595 18.3985 18.3985 18.8549 18.8549 20.1647 20.1647 20.6921 20.6921 21.4389 21.4389 22.6217 22.6217 25.0108 25.0108 25.4623 25.4623 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 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 6146 PWs) bands (ev): -74.3730 -74.3730 -74.3674 -74.3674 -66.4471 -66.4471 -66.4470 -66.4470 -40.1634 -40.1634 -40.1482 -40.1482 -38.5629 -38.5629 -38.5393 -38.5393 -38.2556 -38.2556 -38.2538 -38.2538 -35.2980 -35.2980 -35.2971 -35.2971 -30.8493 -30.8493 -30.8462 -30.8462 -30.8427 -30.8427 -30.8395 -30.8395 5.4850 5.4850 5.9738 5.9738 10.2505 10.2505 10.2739 10.2739 12.4861 12.4861 12.6250 12.6250 12.6942 12.6942 12.7768 12.7768 13.3524 13.3524 13.9626 13.9626 14.3121 14.3121 14.4322 14.4322 14.6790 14.6790 14.7852 14.7852 15.0872 15.0872 15.1809 15.1809 15.4248 15.4248 15.8225 15.8225 15.9553 15.9553 16.0778 16.0778 16.7288 16.7288 16.8714 16.8714 17.3816 17.3816 17.7759 17.7759 18.3107 18.3107 18.7931 18.7931 19.2230 19.2230 19.5767 19.5767 21.7008 21.7008 22.6839 22.6839 24.4528 24.4528 25.0849 25.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1536 ( 6146 PWs) bands (ev): -74.3729 -74.3729 -74.3674 -74.3674 -66.4471 -66.4471 -66.4469 -66.4469 -40.1634 -40.1634 -40.1482 -40.1482 -38.5629 -38.5629 -38.5393 -38.5393 -38.2557 -38.2557 -38.2538 -38.2538 -35.2980 -35.2980 -35.2971 -35.2971 -30.8491 -30.8491 -30.8464 -30.8464 -30.8426 -30.8426 -30.8397 -30.8397 5.5236 5.5236 5.9956 5.9956 10.1800 10.1800 10.2239 10.2239 12.2288 12.2288 12.4696 12.4696 12.5982 12.5982 12.7565 12.7565 13.5840 13.5840 13.9635 13.9635 14.2956 14.2956 14.4621 14.4621 14.7509 14.7509 14.8620 14.8620 15.1178 15.1178 15.2796 15.2796 15.5642 15.5642 15.8474 15.8474 15.9559 15.9559 16.1539 16.1539 16.7509 16.7509 16.8792 16.8792 17.2359 17.2359 17.6736 17.6736 18.4438 18.4438 19.0145 19.0145 19.1744 19.1744 19.7638 19.7638 21.7855 21.7855 22.7446 22.7446 24.7159 24.7159 24.8528 24.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3072 ( 6168 PWs) bands (ev): -74.3735 -74.3735 -74.3676 -74.3676 -66.4471 -66.4471 -66.4469 -66.4469 -40.1634 -40.1634 -40.1483 -40.1483 -38.5630 -38.5630 -38.5393 -38.5393 -38.2557 -38.2557 -38.2539 -38.2539 -35.2980 -35.2980 -35.2972 -35.2972 -30.8489 -30.8489 -30.8466 -30.8466 -30.8425 -30.8425 -30.8399 -30.8399 5.5641 5.5641 6.0170 6.0170 10.1072 10.1072 10.1727 10.1727 12.0032 12.0032 12.3000 12.3000 12.5820 12.5820 12.7772 12.7772 13.7529 13.7529 14.0001 14.0001 14.2093 14.2093 14.4702 14.4702 14.7585 14.7585 14.9650 14.9650 15.1500 15.1500 15.3771 15.3771 15.7331 15.7331 15.9070 15.9070 15.9687 15.9687 16.1811 16.1811 16.7773 16.7773 16.8682 16.8682 17.1119 17.1119 17.5221 17.5221 18.6017 18.6017 19.0500 19.0500 19.3063 19.3063 19.9362 19.9362 22.4338 22.4338 22.6524 22.6524 24.0663 24.0663 24.7180 24.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 6140 PWs) bands (ev): -74.3709 -74.3709 -74.3690 -74.3690 -66.4470 -66.4470 -66.4469 -66.4469 -40.1604 -40.1604 -40.1550 -40.1550 -38.5575 -38.5575 -38.5492 -38.5492 -38.2521 -38.2521 -38.2513 -38.2513 -35.2981 -35.2981 -35.2978 -35.2978 -30.8497 -30.8497 -30.8479 -30.8479 -30.8429 -30.8429 -30.8411 -30.8411 5.8847 5.8847 6.0742 6.0742 9.8906 9.8906 9.9024 9.9024 12.6630 12.6630 12.7668 12.7668 13.0086 13.0086 13.0430 13.0430 13.9364 13.9364 14.2523 14.2523 14.3723 14.3723 14.4997 14.4997 14.5657 14.5657 14.7816 14.7816 14.9816 14.9816 15.0996 15.0996 15.2576 15.2576 15.5950 15.5950 15.8464 15.8464 16.0482 16.0482 16.7835 16.7835 16.8584 16.8584 17.4709 17.4709 18.0036 18.0036 18.0229 18.0229 18.1826 18.1826 18.3610 18.3610 18.9152 18.9152 21.6328 21.6328 22.0530 22.0530 23.8611 23.8611 24.1872 24.1872 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 0.1638 0.1638 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 = 0.4286 0.4286 0.1536 ( 6142 PWs) bands (ev): -74.3709 -74.3709 -74.3691 -74.3691 -66.4470 -66.4470 -66.4469 -66.4469 -40.1605 -40.1605 -40.1550 -40.1550 -38.5576 -38.5576 -38.5492 -38.5492 -38.2521 -38.2521 -38.2512 -38.2512 -35.2981 -35.2981 -35.2978 -35.2978 -30.8491 -30.8491 -30.8473 -30.8473 -30.8436 -30.8436 -30.8416 -30.8416 5.9170 5.9170 6.0989 6.0989 9.8580 9.8580 9.8854 9.8854 12.3541 12.3541 12.4880 12.4880 12.9892 12.9892 13.0637 13.0637 14.0085 14.0085 14.1427 14.1427 14.3285 14.3285 14.6163 14.6163 14.7152 14.7152 14.8279 14.8279 15.1225 15.1225 15.2561 15.2561 15.4356 15.4356 15.7431 15.7431 15.9273 15.9273 16.1324 16.1324 16.7906 16.7906 16.8586 16.8586 17.2254 17.2254 17.7049 17.7049 18.1335 18.1335 18.2223 18.2223 18.3323 18.3323 18.8628 18.8628 21.9717 21.9717 22.3518 22.3518 24.4344 24.4344 24.6687 24.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8783 0.8783 0.0104 0.0104 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 = 0.4286 0.4286-0.3072 ( 6158 PWs) bands (ev): -74.3715 -74.3715 -74.3689 -74.3689 -66.4470 -66.4470 -66.4469 -66.4469 -40.1604 -40.1604 -40.1551 -40.1551 -38.5575 -38.5575 -38.5493 -38.5493 -38.2521 -38.2521 -38.2514 -38.2514 -35.2981 -35.2981 -35.2979 -35.2979 -30.8485 -30.8485 -30.8460 -30.8460 -30.8449 -30.8449 -30.8423 -30.8423 5.9505 5.9505 6.1239 6.1239 9.8231 9.8231 9.8703 9.8703 12.1006 12.1006 12.2612 12.2612 12.9890 12.9890 13.0808 13.0808 14.0458 14.0458 14.0511 14.0511 14.3428 14.3428 14.6760 14.6760 14.7731 14.7731 14.8559 14.8559 15.1765 15.1765 15.3088 15.3088 15.7933 15.7933 16.0242 16.0242 16.1028 16.1028 16.2675 16.2675 16.7140 16.7140 16.8365 16.8365 16.9123 16.9123 17.2356 17.2356 18.1984 18.1984 18.2338 18.2338 18.4355 18.4355 18.8199 18.8199 22.7023 22.7023 22.8066 22.8066 24.5792 24.5792 25.7202 25.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0580 0.0580 0.0045 0.0045 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 18.1604 ev ! total energy = -1109.10796478 Ry Harris-Foulkes estimate = -1109.10796478 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -661.46177853 Ry hartree contribution = 380.26512046 Ry xc contribution = -129.71366936 Ry ewald contribution = -698.19744549 Ry smearing contrib. (-TS) = -0.00019186 Ry convergence has been achieved in 11 iterations Writing output data file CoPPd.save init_run : 2.20s CPU 2.54s WALL ( 1 calls) electrons : 78.49s CPU 80.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.94s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 66.50s CPU 67.86s WALL ( 11 calls) sum_band : 10.53s CPU 10.65s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.07s WALL ( 12 calls) newd : 1.40s CPU 1.44s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.28s WALL ( 690 calls) cegterg : 62.96s CPU 63.64s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.61s WALL ( 330 calls) addusdens : 0.95s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 37.28s CPU 37.74s WALL ( 1244 calls) s_psi : 2.99s CPU 3.03s WALL ( 1244 calls) g_psi : 0.11s CPU 0.10s WALL ( 884 calls) cdiaghg : 15.30s CPU 15.56s WALL ( 1214 calls) cegterg:over : 3.08s CPU 3.05s WALL ( 884 calls) cegterg:upda : 2.16s CPU 2.19s WALL ( 884 calls) cegterg:last : 1.00s CPU 0.97s WALL ( 330 calls) cdiaghg:chol : 0.84s CPU 0.92s WALL ( 1214 calls) cdiaghg:inve : 0.73s CPU 0.68s WALL ( 1214 calls) cdiaghg:para : 1.13s CPU 1.16s WALL ( 2428 calls) Called by h_psi: h_psi:vloc : 29.16s CPU 29.71s WALL ( 1244 calls) h_psi:vnl : 7.88s CPU 7.85s WALL ( 1244 calls) add_vuspsi : 4.41s CPU 4.32s WALL ( 1244 calls) General routines calbec : 4.86s CPU 4.90s WALL ( 1574 calls) fft : 0.09s CPU 0.14s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 32.00s CPU 32.71s WALL ( 386540 calls) interpolate : 0.04s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 12.31s CPU 12.79s WALL ( 386988 calls) PWSCF : 1m25.50s CPU 1m30.09s WALL This run was terminated on: 17:19:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=