Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:56:58 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 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 58 42 12 1796 1083 165 Max 59 43 13 1802 1099 168 Sum 2107 1519 433 64767 39189 5985 bravais-lattice index = 14 lattice parameter (alat) = 9.8334 a.u. unit-cell volume = 672.3462 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 9.833376 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Zr 4.00 91.22400 Zr( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39189 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 282, 92) NL pseudopotentials 0.36 Mb ( 141, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.58 Mb ( 282, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.47 Mb ( 168, 2, 92) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 75.99506, renormalised to 76.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 4.2 total cpu time spent up to now is 19.1 secs total energy = -920.86068805 Ry Harris-Foulkes estimate = -920.98678453 Ry estimated scf accuracy < 0.19240223 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 4.2 total cpu time spent up to now is 29.0 secs total energy = -920.69276784 Ry Harris-Foulkes estimate = -921.04538547 Ry estimated scf accuracy < 1.29142394 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 4.0 total cpu time spent up to now is 38.6 secs total energy = -920.89817035 Ry Harris-Foulkes estimate = -920.95545285 Ry estimated scf accuracy < 0.28701115 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 1.1 total cpu time spent up to now is 44.2 secs total energy = -920.92038265 Ry Harris-Foulkes estimate = -920.92193370 Ry estimated scf accuracy < 0.00567762 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 4.8 total cpu time spent up to now is 55.3 secs total energy = -920.92309897 Ry Harris-Foulkes estimate = -920.92333504 Ry estimated scf accuracy < 0.00182257 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 total cpu time spent up to now is 60.8 secs total energy = -920.92305775 Ry Harris-Foulkes estimate = -920.92314413 Ry estimated scf accuracy < 0.00056456 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 1.6 total cpu time spent up to now is 66.6 secs total energy = -920.92308166 Ry Harris-Foulkes estimate = -920.92308758 Ry estimated scf accuracy < 0.00007408 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-08, avg # of iterations = 3.5 total cpu time spent up to now is 74.0 secs total energy = -920.92308585 Ry Harris-Foulkes estimate = -920.92309100 Ry estimated scf accuracy < 0.00002159 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 2.2 total cpu time spent up to now is 80.3 secs total energy = -920.92308815 Ry Harris-Foulkes estimate = -920.92308817 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 4.6 total cpu time spent up to now is 90.9 secs total energy = -920.92308842 Ry Harris-Foulkes estimate = -920.92308842 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 96.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -73.6166 -73.6166 -73.5371 -73.5371 -73.5371 -73.5371 -73.5371 -73.5371 -40.4753 -40.4753 -40.4627 -40.4627 -40.4626 -40.4626 -40.2673 -40.2673 -27.4465 -27.4465 -27.1620 -27.1620 -27.1019 -27.1019 -27.1019 -27.1019 -26.6720 -26.6720 -26.6720 -26.6720 -26.5320 -26.5320 -26.5320 -26.5320 8.8869 8.8869 11.3542 11.3542 12.0376 12.0376 12.1271 12.1271 12.1271 12.1271 13.5390 13.5390 13.5390 13.5390 13.6766 13.6766 13.6766 13.6766 14.0487 14.0487 16.8890 16.8890 16.8891 16.8891 16.9420 16.9420 16.9420 16.9420 17.5431 17.5431 17.5897 17.5897 17.5897 17.5897 17.7533 17.7533 17.8671 17.8671 17.8671 17.8671 17.9913 17.9913 17.9913 17.9913 18.2289 18.2289 19.6059 19.6059 20.1946 20.1946 20.4294 20.4294 20.4294 20.4294 20.8544 20.8544 21.2368 21.2368 21.2368 21.2368 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 k = 0.0000 0.0000 0.2041 ( 4870 PWs) bands (ev): -73.6127 -73.6127 -73.5410 -73.5410 -73.5370 -73.5370 -73.5370 -73.5370 -40.4724 -40.4724 -40.4624 -40.4624 -40.4548 -40.4548 -40.2769 -40.2769 -27.4200 -27.4200 -27.1509 -27.1509 -27.0978 -27.0978 -27.0738 -27.0738 -26.6942 -26.6942 -26.6733 -26.6733 -26.5805 -26.5805 -26.5399 -26.5399 9.1912 9.1912 11.5914 11.5914 12.1759 12.1759 12.2612 12.2612 12.2993 12.2993 13.5012 13.5012 13.6504 13.6504 13.7123 13.7123 13.7813 13.7813 14.0957 14.0957 16.3975 16.3975 16.4023 16.4023 16.5834 16.5834 16.8275 16.8275 17.0655 17.0655 17.4301 17.4301 17.5882 17.5882 17.6095 17.6095 17.7340 17.7340 18.0428 18.0428 18.0950 18.0950 18.2806 18.2806 18.5614 18.5614 18.6388 18.6388 20.0935 20.0935 20.1866 20.1866 20.7332 20.7332 21.0560 21.0560 21.1073 21.1073 21.3638 21.3638 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 0.9999 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 k = 0.0000 0.0000 0.4082 ( 4879 PWs) bands (ev): -73.6031 -73.6031 -73.5506 -73.5506 -73.5371 -73.5371 -73.5371 -73.5371 -40.4704 -40.4704 -40.4622 -40.4622 -40.4315 -40.4315 -40.3006 -40.3006 -27.3696 -27.3696 -27.1267 -27.1267 -27.0624 -27.0624 -26.9989 -26.9989 -26.7619 -26.7619 -26.7147 -26.7147 -26.6657 -26.6657 -26.5516 -26.5516 9.9222 9.9222 12.1253 12.1253 12.5460 12.5460 12.6483 12.6483 12.6651 12.6651 13.2346 13.2346 13.8796 13.8796 14.0135 14.0135 14.2492 14.2492 14.4086 14.4086 15.3570 15.3570 15.7079 15.7079 15.7660 15.7660 16.0194 16.0194 16.0594 16.0594 16.3290 16.3290 17.3902 17.3902 17.5227 17.5227 17.8204 17.8204 18.0901 18.0901 18.2700 18.2700 18.6940 18.6940 18.8501 18.8501 19.0974 19.0974 19.3202 19.3202 19.3769 19.3769 20.8829 20.8829 21.0269 21.0269 21.2262 21.2262 21.5777 21.5777 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 0.9970 0.9970 0.0035 0.0035 0.0000 0.0000 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 0.0000-0.6124 ( 4910 PWs) bands (ev): -73.5968 -73.5968 -73.5570 -73.5570 -73.5371 -73.5371 -73.5371 -73.5371 -40.4700 -40.4700 -40.4622 -40.4622 -40.4151 -40.4151 -40.3170 -40.3170 -27.3475 -27.3475 -27.1205 -27.1205 -26.9961 -26.9961 -26.9292 -26.9292 -26.8297 -26.8297 -26.8135 -26.8135 -26.6699 -26.6699 -26.5557 -26.5557 10.3707 10.3707 12.6692 12.6692 12.7393 12.7393 12.8468 12.8468 12.8592 12.8592 13.1646 13.1646 14.1276 14.1276 14.4307 14.4307 14.6285 14.6285 14.6698 14.6698 14.8982 14.8982 14.9580 14.9580 15.0617 15.0617 15.1962 15.1962 15.4565 15.4565 15.9143 15.9143 17.3730 17.3730 17.4714 17.4714 17.9231 17.9231 18.1842 18.1842 18.4879 18.4879 18.6586 18.6586 18.7753 18.7753 19.0958 19.0958 19.2469 19.2469 19.4872 19.4872 20.4728 20.4728 21.0466 21.0466 21.1146 21.1146 21.3472 21.3472 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 0.9998 0.9998 0.4596 0.4596 0.0000 0.0000 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 0.1925-0.0680 ( 4870 PWs) bands (ev): -73.6127 -73.6127 -73.5410 -73.5410 -73.5370 -73.5370 -73.5370 -73.5370 -40.4724 -40.4724 -40.4624 -40.4624 -40.4548 -40.4548 -40.2769 -40.2769 -27.4200 -27.4200 -27.1509 -27.1509 -27.0978 -27.0978 -27.0738 -27.0738 -26.6942 -26.6942 -26.6733 -26.6733 -26.5805 -26.5805 -26.5399 -26.5399 9.1912 9.1912 11.5914 11.5914 12.1759 12.1759 12.2612 12.2612 12.2993 12.2993 13.5012 13.5012 13.6504 13.6504 13.7122 13.7122 13.7813 13.7813 14.0957 14.0957 16.3975 16.3975 16.4023 16.4023 16.5835 16.5835 16.8275 16.8275 17.0655 17.0655 17.4301 17.4301 17.5882 17.5882 17.6095 17.6095 17.7340 17.7340 18.0428 18.0428 18.0950 18.0950 18.2806 18.2806 18.5614 18.5614 18.6388 18.6388 20.0935 20.0935 20.1866 20.1866 20.7332 20.7332 21.0560 21.0560 21.1073 21.1073 21.3638 21.3638 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 0.9999 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 k = 0.0000 0.1925 0.1361 ( 4897 PWs) bands (ev): -73.6113 -73.6113 -73.5424 -73.5424 -73.5371 -73.5371 -73.5371 -73.5371 -40.4716 -40.4716 -40.4628 -40.4628 -40.4517 -40.4517 -40.2804 -40.2804 -27.4093 -27.4093 -27.1539 -27.1539 -27.0800 -27.0800 -27.0769 -27.0769 -26.6920 -26.6920 -26.6836 -26.6836 -26.5717 -26.5717 -26.5668 -26.5668 9.2992 9.2992 11.6800 11.6800 12.1011 12.1011 12.3684 12.3684 12.4134 12.4134 13.4951 13.4951 13.6268 13.6268 13.8075 13.8075 13.8129 13.8129 14.1339 14.1339 16.2107 16.2107 16.3225 16.3225 16.5760 16.5760 16.8300 16.8300 16.9539 16.9539 17.1903 17.1903 17.2667 17.2667 17.6854 17.6854 17.7234 17.7234 18.0787 18.0787 18.1799 18.1799 18.3219 18.3219 18.3718 18.3718 18.7335 18.7335 19.9373 19.9373 20.1675 20.1675 20.7475 20.7475 21.0706 21.0706 21.1773 21.1773 21.5253 21.5253 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 0.9481 0.9481 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 0.1925 0.3402 ( 4885 PWs) bands (ev): -73.6031 -73.6031 -73.5506 -73.5506 -73.5371 -73.5371 -73.5371 -73.5371 -40.4698 -40.4698 -40.4628 -40.4628 -40.4318 -40.4318 -40.3005 -40.3005 -27.3612 -27.3612 -27.1393 -27.1393 -27.0669 -27.0669 -27.0068 -27.0068 -26.7522 -26.7522 -26.6928 -26.6928 -26.6530 -26.6530 -26.5794 -26.5794 9.9281 9.9281 12.1385 12.1385 12.2643 12.2643 12.7221 12.7221 12.7814 12.7814 13.3693 13.3693 13.7810 13.7810 13.9648 13.9648 14.1762 14.1762 14.4418 14.4418 15.5286 15.5286 15.7102 15.7102 15.9557 15.9557 16.0350 16.0350 16.2654 16.2654 16.5496 16.5496 16.9959 16.9959 17.2762 17.2762 17.6395 17.6395 18.0572 18.0572 18.2166 18.2166 18.4382 18.4382 18.7407 18.7407 19.1248 19.1248 19.5119 19.5119 20.0116 20.0116 20.5245 20.5245 20.6994 20.6994 21.4012 21.4012 22.0978 22.0978 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 0.9151 0.9151 0.0000 0.0000 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 0.1925-0.6804 ( 4876 PWs) bands (ev): -73.5941 -73.5941 -73.5597 -73.5597 -73.5371 -73.5371 -73.5371 -73.5371 -40.4689 -40.4689 -40.4625 -40.4625 -40.4086 -40.4086 -40.3234 -40.3234 -27.3276 -27.3276 -27.1157 -27.1157 -27.0240 -27.0240 -26.9088 -26.9088 -26.8521 -26.8521 -26.7730 -26.7730 -26.6782 -26.6782 -26.5858 -26.5858 10.5917 10.5917 12.5397 12.5397 12.7380 12.7380 13.0358 13.0358 13.1096 13.1096 13.2559 13.2559 13.9902 13.9902 14.2135 14.2135 14.4592 14.4592 14.7549 14.7549 14.7927 14.7927 15.0368 15.0368 15.1146 15.1146 15.3278 15.3278 15.6106 15.6106 15.9608 15.9608 16.9842 16.9842 17.2373 17.2373 17.5780 17.5780 17.8333 17.8333 18.2333 18.2333 18.9593 18.9593 19.0691 19.0691 19.2334 19.2334 19.4024 19.4024 19.5674 19.5674 20.4129 20.4129 20.8080 20.8080 21.1972 21.1972 21.4886 21.4886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.4763 ( 4897 PWs) bands (ev): -73.5968 -73.5968 -73.5570 -73.5570 -73.5371 -73.5371 -73.5371 -73.5371 -40.4693 -40.4693 -40.4625 -40.4625 -40.4155 -40.4155 -40.3167 -40.3167 -27.3377 -27.3377 -27.1121 -27.1121 -27.0512 -27.0512 -26.9366 -26.9366 -26.8252 -26.8252 -26.7409 -26.7409 -26.6762 -26.6762 -26.5821 -26.5821 10.4099 10.4099 12.4661 12.4661 12.6858 12.6858 12.8966 12.8966 13.0042 13.0042 13.1434 13.1434 13.9866 13.9866 14.1334 14.1334 14.4200 14.4200 14.7316 14.7316 14.8647 14.8647 15.0015 15.0015 15.3182 15.3182 15.6180 15.6180 15.8695 15.8695 16.2443 16.2443 17.0260 17.0260 17.2776 17.2776 17.5759 17.5759 17.7802 17.7802 18.3649 18.3649 18.6948 18.6948 19.0075 19.0075 19.2845 19.2845 19.4747 19.4747 19.7781 19.7781 20.4040 20.4040 20.6496 20.6496 21.2163 21.2163 21.6904 21.6904 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.2722 ( 4872 PWs) bands (ev): -73.6066 -73.6066 -73.5470 -73.5470 -73.5371 -73.5371 -73.5371 -73.5371 -40.4706 -40.4706 -40.4625 -40.4625 -40.4405 -40.4405 -40.2917 -40.2917 -27.3831 -27.3831 -27.1347 -27.1347 -27.0893 -27.0893 -27.0272 -27.0272 -26.7335 -26.7335 -26.6804 -26.6804 -26.6335 -26.6335 -26.5627 -26.5627 9.6594 9.6594 11.9567 11.9567 12.2988 12.2988 12.4872 12.4872 12.6050 12.6050 13.3462 13.3462 13.7626 13.7626 13.8360 13.8360 14.0253 14.0253 14.3361 14.3361 15.6507 15.6507 16.1350 16.1350 16.2380 16.2380 16.3350 16.3350 16.5615 16.5615 16.6237 16.6237 17.2909 17.2909 17.5125 17.5125 17.8296 17.8296 17.8465 17.8465 18.1517 18.1517 18.3525 18.3525 18.6177 18.6177 19.2502 19.2502 19.9786 19.9786 20.0344 20.0344 20.2641 20.2641 20.7183 20.7183 21.0198 21.0198 22.1678 22.1678 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 k = 0.0000 0.3849-0.1361 ( 4879 PWs) bands (ev): -73.6031 -73.6031 -73.5506 -73.5506 -73.5371 -73.5371 -73.5370 -73.5370 -40.4704 -40.4704 -40.4622 -40.4622 -40.4315 -40.4315 -40.3006 -40.3006 -27.3695 -27.3695 -27.1267 -27.1267 -27.0624 -27.0624 -26.9989 -26.9989 -26.7619 -26.7619 -26.7147 -26.7147 -26.6657 -26.6657 -26.5516 -26.5516 9.9222 9.9222 12.1253 12.1253 12.5460 12.5460 12.6483 12.6483 12.6651 12.6651 13.2346 13.2346 13.8796 13.8796 14.0135 14.0135 14.2492 14.2492 14.4086 14.4086 15.3570 15.3570 15.7079 15.7079 15.7660 15.7660 16.0194 16.0194 16.0594 16.0594 16.3290 16.3290 17.3902 17.3902 17.5227 17.5227 17.8204 17.8204 18.0901 18.0901 18.2700 18.2700 18.6940 18.6940 18.8501 18.8501 19.0974 19.0974 19.3202 19.3202 19.3769 19.3769 20.8829 20.8829 21.0269 21.0269 21.2262 21.2262 21.5777 21.5777 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 0.9970 0.9970 0.0035 0.0035 0.0000 0.0000 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 0.3849 0.0680 ( 4885 PWs) bands (ev): -73.6031 -73.6031 -73.5506 -73.5506 -73.5371 -73.5371 -73.5371 -73.5371 -40.4697 -40.4697 -40.4628 -40.4628 -40.4318 -40.4318 -40.3005 -40.3005 -27.3612 -27.3612 -27.1393 -27.1393 -27.0669 -27.0669 -27.0068 -27.0068 -26.7522 -26.7522 -26.6928 -26.6928 -26.6530 -26.6530 -26.5794 -26.5794 9.9281 9.9281 12.1385 12.1385 12.2643 12.2643 12.7221 12.7221 12.7814 12.7814 13.3693 13.3693 13.7810 13.7810 13.9648 13.9648 14.1762 14.1762 14.4418 14.4418 15.5286 15.5286 15.7102 15.7102 15.9557 15.9557 16.0350 16.0350 16.2654 16.2654 16.5496 16.5496 16.9959 16.9959 17.2762 17.2762 17.6395 17.6395 18.0572 18.0572 18.2166 18.2166 18.4382 18.4382 18.7407 18.7407 19.1248 19.1248 19.5119 19.5119 20.0116 20.0116 20.5245 20.5245 20.6994 20.6994 21.4012 21.4012 22.0978 22.0978 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 0.9151 0.9151 0.0000 0.0000 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 0.3849 0.2722 ( 4889 PWs) bands (ev): -73.5967 -73.5967 -73.5571 -73.5571 -73.5371 -73.5371 -73.5371 -73.5371 -40.4680 -40.4680 -40.4636 -40.4636 -40.4160 -40.4160 -40.3163 -40.3163 -27.3156 -27.3156 -27.1637 -27.1637 -27.0144 -27.0144 -26.9860 -26.9860 -26.7694 -26.7694 -26.7325 -26.7325 -26.6415 -26.6415 -26.6386 -26.6386 10.4053 10.4053 12.0565 12.0565 12.5613 12.5613 13.1085 13.1085 13.1585 13.1585 13.4955 13.4955 13.7535 13.7535 14.3059 14.3059 14.3857 14.3857 14.6194 14.6194 15.0663 15.0663 15.2064 15.2064 15.7239 15.7239 15.8155 15.8155 16.0484 16.0484 16.0520 16.0520 16.5840 16.5840 16.6363 16.6363 17.6205 17.6205 18.0488 18.0488 18.0966 18.0966 18.2933 18.2933 18.5387 18.5387 18.8641 18.8641 19.7392 19.7392 19.7882 19.7882 20.5119 20.5119 21.6805 21.6805 21.7866 21.7866 21.9068 21.9068 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 0.0012 0.0012 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 0.3849-0.7485 ( 4889 PWs) bands (ev): -73.5868 -73.5868 -73.5670 -73.5670 -73.5371 -73.5371 -73.5371 -73.5371 -40.4671 -40.4671 -40.4638 -40.4638 -40.3909 -40.3909 -40.3412 -40.3412 -27.2789 -27.2789 -27.1527 -27.1527 -26.9913 -26.9913 -26.8892 -26.8892 -26.8695 -26.8695 -26.7599 -26.7599 -26.6945 -26.6945 -26.6363 -26.6363 11.1201 11.1201 12.0865 12.0865 13.0527 13.0527 13.3623 13.3623 13.5750 13.5750 13.7071 13.7071 13.7998 13.7998 14.1584 14.1584 14.3668 14.3668 14.7517 14.7517 14.7835 14.7835 14.9341 14.9341 15.1302 15.1302 15.3831 15.3831 15.5123 15.5123 15.7595 15.7595 16.3249 16.3249 16.5038 16.5038 17.3874 17.3874 17.5907 17.5907 18.0182 18.0182 18.5132 18.5132 18.8111 18.8111 19.1108 19.1108 19.8178 19.8178 20.0403 20.0403 20.7725 20.7725 21.1673 21.1673 21.5268 21.5268 21.7423 21.7423 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 0.0575 0.0575 0.0000 0.0000 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 0.3849-0.5443 ( 4890 PWs) bands (ev): -73.5868 -73.5868 -73.5669 -73.5669 -73.5371 -73.5371 -73.5371 -73.5371 -40.4677 -40.4677 -40.4631 -40.4631 -40.3907 -40.3907 -40.3414 -40.3414 -27.2950 -27.2950 -27.1085 -27.1085 -27.0191 -27.0191 -26.9071 -26.9071 -26.8426 -26.8426 -26.7717 -26.7717 -26.7044 -26.7044 -26.6239 -26.6239 11.1236 11.1236 12.5098 12.5098 13.0313 13.0313 13.2015 13.2015 13.3000 13.3000 13.5486 13.5486 13.9453 13.9453 14.0523 14.0523 14.2089 14.2089 14.3292 14.3292 14.6279 14.6279 14.9201 14.9201 15.0775 15.0775 15.5378 15.5378 15.8737 15.8737 16.3115 16.3115 16.4611 16.4611 16.6376 16.6376 17.1568 17.1568 17.2552 17.2552 18.3487 18.3487 18.7887 18.7887 19.2421 19.2421 19.3926 19.3926 19.6149 19.6149 19.7838 19.7838 20.4511 20.4511 20.9264 20.9264 21.1697 21.1697 21.5560 21.5560 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 0.2400 0.2400 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3402 ( 4897 PWs) bands (ev): -73.5967 -73.5967 -73.5570 -73.5570 -73.5371 -73.5371 -73.5371 -73.5371 -40.4693 -40.4693 -40.4625 -40.4625 -40.4155 -40.4155 -40.3167 -40.3167 -27.3377 -27.3377 -27.1120 -27.1120 -27.0512 -27.0512 -26.9366 -26.9366 -26.8252 -26.8252 -26.7410 -26.7410 -26.6762 -26.6762 -26.5821 -26.5821 10.4099 10.4099 12.4661 12.4661 12.6858 12.6858 12.8966 12.8966 13.0042 13.0042 13.1434 13.1434 13.9866 13.9866 14.1334 14.1334 14.4200 14.4200 14.7316 14.7316 14.8647 14.8647 15.0015 15.0015 15.3182 15.3182 15.6180 15.6180 15.8695 15.8695 16.2443 16.2443 17.0260 17.0260 17.2776 17.2776 17.5759 17.5759 17.7802 17.7802 18.3649 18.3649 18.6948 18.6948 19.0075 19.0075 19.2845 19.2845 19.4747 19.4747 19.7781 19.7781 20.4040 20.4040 20.6496 20.6496 21.2163 21.2163 21.6904 21.6904 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 4910 PWs) bands (ev): -73.5967 -73.5967 -73.5571 -73.5571 -73.5371 -73.5371 -73.5371 -73.5371 -40.4700 -40.4700 -40.4622 -40.4622 -40.4151 -40.4151 -40.3170 -40.3170 -27.3475 -27.3475 -27.1205 -27.1205 -26.9961 -26.9961 -26.9292 -26.9292 -26.8297 -26.8297 -26.8134 -26.8134 -26.6699 -26.6699 -26.5557 -26.5557 10.3707 10.3707 12.6692 12.6692 12.7393 12.7393 12.8468 12.8468 12.8592 12.8592 13.1646 13.1646 14.1276 14.1276 14.4307 14.4307 14.6285 14.6285 14.6698 14.6698 14.8982 14.8982 14.9580 14.9580 15.0617 15.0617 15.1962 15.1962 15.4565 15.4565 15.9143 15.9143 17.3730 17.3730 17.4714 17.4714 17.9231 17.9231 18.1842 18.1842 18.4879 18.4879 18.6586 18.6586 18.7752 18.7752 19.0958 19.0958 19.2469 19.2469 19.4872 19.4872 20.4728 20.4728 21.0466 21.0466 21.1146 21.1146 21.3472 21.3472 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 0.9998 0.9998 0.4597 0.4597 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 4876 PWs) bands (ev): -73.5941 -73.5941 -73.5597 -73.5597 -73.5371 -73.5371 -73.5371 -73.5371 -40.4689 -40.4689 -40.4625 -40.4625 -40.4087 -40.4087 -40.3234 -40.3234 -27.3276 -27.3276 -27.1157 -27.1157 -27.0240 -27.0240 -26.9088 -26.9088 -26.8521 -26.8521 -26.7730 -26.7730 -26.6782 -26.6782 -26.5858 -26.5858 10.5917 10.5917 12.5397 12.5397 12.7380 12.7380 13.0358 13.0358 13.1096 13.1096 13.2559 13.2559 13.9902 13.9902 14.2135 14.2135 14.4592 14.4592 14.7549 14.7549 14.7927 14.7927 15.0368 15.0368 15.1146 15.1146 15.3278 15.3278 15.6106 15.6106 15.9608 15.9608 16.9842 16.9842 17.2373 17.2373 17.5780 17.5780 17.8333 17.8333 18.2333 18.2333 18.9593 18.9593 19.0691 19.0691 19.2334 19.2334 19.4024 19.4024 19.5674 19.5674 20.4129 20.4129 20.8080 20.8080 21.1972 21.1972 21.4886 21.4886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.6124 ( 4889 PWs) bands (ev): -73.5868 -73.5868 -73.5670 -73.5670 -73.5371 -73.5371 -73.5371 -73.5371 -40.4671 -40.4671 -40.4638 -40.4638 -40.3909 -40.3909 -40.3412 -40.3412 -27.2789 -27.2789 -27.1527 -27.1527 -26.9913 -26.9913 -26.8892 -26.8892 -26.8695 -26.8695 -26.7599 -26.7599 -26.6945 -26.6945 -26.6363 -26.6363 11.1201 11.1201 12.0865 12.0865 13.0527 13.0527 13.3623 13.3623 13.5750 13.5750 13.7071 13.7071 13.7998 13.7998 14.1584 14.1584 14.3668 14.3668 14.7517 14.7517 14.7835 14.7835 14.9341 14.9341 15.1302 15.1302 15.3831 15.3831 15.5123 15.5123 15.7595 15.7595 16.3249 16.3249 16.5038 16.5038 17.3874 17.3874 17.5907 17.5907 18.0182 18.0182 18.5132 18.5132 18.8111 18.8111 19.1108 19.1108 19.8178 19.8178 20.0403 20.0403 20.7725 20.7725 21.1673 21.1673 21.5268 21.5268 21.7423 21.7423 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 0.0575 0.0575 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 4880 PWs) bands (ev): -73.5769 -73.5769 -73.5769 -73.5769 -73.5371 -73.5371 -73.5371 -73.5371 -40.4654 -40.4654 -40.4654 -40.4654 -40.3659 -40.3659 -40.3659 -40.3659 -27.2177 -27.2177 -27.2177 -27.2177 -26.9046 -26.9046 -26.9046 -26.9046 -26.8500 -26.8500 -26.8500 -26.8500 -26.6655 -26.6655 -26.6655 -26.6655 11.6335 11.6335 11.6335 11.6335 13.5412 13.5412 13.5412 13.5412 13.8082 13.8082 13.8082 13.8082 13.9168 13.9168 13.9168 13.9168 14.6630 14.6630 14.6630 14.6630 14.8628 14.8628 14.8628 14.8628 15.1636 15.1636 15.1636 15.1636 15.6024 15.6024 15.6024 15.6024 15.7188 15.7188 15.7188 15.7188 17.6340 17.6340 17.6340 17.6340 18.0617 18.0617 18.0617 18.0617 18.6925 18.6925 18.6925 18.6925 20.1251 20.1251 20.1251 20.1251 21.2213 21.2213 21.2213 21.2213 21.8189 21.8189 21.8189 21.8189 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 0.9973 0.9973 0.9973 0.9973 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 = 0.1667 0.2887-0.2041 ( 4885 PWs) bands (ev): -73.6031 -73.6031 -73.5506 -73.5506 -73.5371 -73.5371 -73.5371 -73.5371 -40.4697 -40.4697 -40.4628 -40.4628 -40.4318 -40.4318 -40.3005 -40.3005 -27.3612 -27.3612 -27.1393 -27.1393 -27.0669 -27.0669 -27.0068 -27.0068 -26.7522 -26.7522 -26.6928 -26.6928 -26.6530 -26.6530 -26.5794 -26.5794 9.9281 9.9281 12.1385 12.1385 12.2643 12.2643 12.7221 12.7221 12.7814 12.7814 13.3693 13.3693 13.7810 13.7810 13.9648 13.9648 14.1762 14.1762 14.4418 14.4418 15.5286 15.5286 15.7102 15.7102 15.9557 15.9557 16.0350 16.0350 16.2654 16.2654 16.5496 16.5496 16.9959 16.9959 17.2762 17.2762 17.6395 17.6395 18.0572 18.0572 18.2166 18.2166 18.4382 18.4382 18.7407 18.7407 19.1248 19.1248 19.5119 19.5119 20.0116 20.0116 20.5245 20.5245 20.6994 20.6994 21.4012 21.4012 22.0978 22.0978 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 0.9151 0.9151 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 4872 PWs) bands (ev): -73.6066 -73.6066 -73.5470 -73.5470 -73.5371 -73.5371 -73.5370 -73.5370 -40.4706 -40.4706 -40.4625 -40.4625 -40.4405 -40.4405 -40.2917 -40.2917 -27.3831 -27.3831 -27.1347 -27.1347 -27.0893 -27.0893 -27.0272 -27.0272 -26.7335 -26.7335 -26.6804 -26.6804 -26.6335 -26.6335 -26.5627 -26.5627 9.6594 9.6594 11.9567 11.9567 12.2988 12.2988 12.4872 12.4872 12.6050 12.6050 13.3462 13.3462 13.7626 13.7626 13.8360 13.8360 14.0253 14.0253 14.3361 14.3361 15.6507 15.6507 16.1350 16.1350 16.2380 16.2380 16.3350 16.3350 16.5615 16.5615 16.6237 16.6237 17.2909 17.2909 17.5125 17.5125 17.8296 17.8296 17.8465 17.8465 18.1517 18.1517 18.3525 18.3525 18.6177 18.6177 19.2501 19.2501 19.9786 19.9786 20.0344 20.0344 20.2641 20.2641 20.7183 20.7183 21.0198 21.0198 22.1678 22.1678 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 k = 0.1667 0.2887-0.8165 ( 4894 PWs) bands (ev): -73.5941 -73.5941 -73.5597 -73.5597 -73.5371 -73.5371 -73.5371 -73.5371 -40.4684 -40.4684 -40.4630 -40.4630 -40.4091 -40.4091 -40.3231 -40.3231 -27.3163 -27.3163 -27.1261 -27.1261 -27.0444 -27.0444 -26.9284 -26.9284 -26.8320 -26.8320 -26.7135 -26.7135 -26.6916 -26.6916 -26.6131 -26.6131 10.6226 10.6226 12.3055 12.3055 12.7018 12.7018 13.0309 13.0309 13.1524 13.1524 13.4904 13.4904 13.8578 13.8578 14.1749 14.1749 14.3481 14.3481 14.7432 14.7432 14.8556 14.8556 15.0031 15.0031 15.3128 15.3128 15.6681 15.6681 15.8741 15.8741 16.1405 16.1405 16.6340 16.6340 16.9773 16.9773 17.3793 17.3793 17.7007 17.7007 18.1027 18.1027 18.7980 18.7980 18.8808 18.8808 19.3568 19.3568 19.5995 19.5995 19.8241 19.8241 20.6835 20.6835 20.9383 20.9383 21.0736 21.0736 21.5729 21.5729 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 0.1374 0.1374 0.0004 0.0004 0.0000 0.0000 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 = 0.1667 0.2887-0.6124 ( 4892 PWs) bands (ev): -73.5868 -73.5868 -73.5670 -73.5670 -73.5371 -73.5371 -73.5371 -73.5371 -40.4678 -40.4678 -40.4631 -40.4631 -40.3907 -40.3907 -40.3414 -40.3414 -27.2951 -27.2951 -27.1081 -27.1081 -27.0194 -27.0194 -26.9073 -26.9073 -26.8429 -26.8429 -26.7714 -26.7714 -26.7039 -26.7039 -26.6242 -26.6242 11.1385 11.1385 12.4257 12.4257 13.0208 13.0208 13.1918 13.1918 13.3926 13.3926 13.6282 13.6282 13.7677 13.7677 14.0249 14.0249 14.2396 14.2396 14.5528 14.5528 14.6501 14.6501 14.9506 14.9506 15.1705 15.1705 15.3423 15.3423 15.7882 15.7882 16.0891 16.0891 16.4200 16.4200 16.8033 16.8033 17.1021 17.1021 17.4139 17.4139 18.3002 18.3002 18.8672 18.8672 19.2006 19.2006 19.4166 19.4166 19.6765 19.6765 19.7865 19.7865 20.5050 20.5050 20.7815 20.7815 21.1087 21.1087 21.5801 21.5801 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.1361 ( 4876 PWs) bands (ev): -73.5941 -73.5941 -73.5597 -73.5597 -73.5371 -73.5371 -73.5370 -73.5370 -40.4689 -40.4689 -40.4625 -40.4625 -40.4087 -40.4087 -40.3234 -40.3234 -27.3276 -27.3276 -27.1157 -27.1157 -27.0240 -27.0240 -26.9088 -26.9088 -26.8521 -26.8521 -26.7730 -26.7730 -26.6782 -26.6782 -26.5858 -26.5858 10.5917 10.5917 12.5397 12.5397 12.7380 12.7380 13.0358 13.0358 13.1096 13.1096 13.2559 13.2559 13.9902 13.9902 14.2135 14.2135 14.4592 14.4592 14.7549 14.7549 14.7927 14.7927 15.0368 15.0368 15.1146 15.1146 15.3278 15.3278 15.6106 15.6106 15.9608 15.9608 16.9842 16.9842 17.2373 17.2373 17.5780 17.5780 17.8333 17.8333 18.2333 18.2333 18.9593 18.9593 19.0691 19.0691 19.2334 19.2334 19.4024 19.4024 19.5674 19.5674 20.4129 20.4129 20.8080 20.8080 21.1972 21.1972 21.4886 21.4886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.3402 ( 4897 PWs) bands (ev): -73.5967 -73.5967 -73.5570 -73.5570 -73.5371 -73.5371 -73.5371 -73.5371 -40.4693 -40.4693 -40.4625 -40.4625 -40.4155 -40.4155 -40.3167 -40.3167 -27.3377 -27.3377 -27.1121 -27.1121 -27.0512 -27.0512 -26.9366 -26.9366 -26.8252 -26.8252 -26.7410 -26.7410 -26.6762 -26.6762 -26.5821 -26.5821 10.4099 10.4099 12.4661 12.4661 12.6858 12.6858 12.8966 12.8966 13.0042 13.0042 13.1434 13.1434 13.9866 13.9866 14.1334 14.1334 14.4200 14.4200 14.7316 14.7316 14.8647 14.8647 15.0015 15.0015 15.3182 15.3182 15.6180 15.6180 15.8695 15.8695 16.2443 16.2443 17.0260 17.0260 17.2776 17.2776 17.5759 17.5759 17.7802 17.7802 18.3649 18.3649 18.6948 18.6948 19.0075 19.0075 19.2845 19.2845 19.4747 19.4747 19.7781 19.7781 20.4040 20.4040 20.6496 20.6496 21.2163 21.2163 21.6904 21.6904 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736 0.5443 ( 4894 PWs) bands (ev): -73.5941 -73.5941 -73.5597 -73.5597 -73.5371 -73.5371 -73.5371 -73.5371 -40.4684 -40.4684 -40.4630 -40.4630 -40.4091 -40.4091 -40.3231 -40.3231 -27.3163 -27.3163 -27.1261 -27.1261 -27.0444 -27.0444 -26.9284 -26.9284 -26.8320 -26.8320 -26.7135 -26.7135 -26.6916 -26.6916 -26.6131 -26.6131 10.6226 10.6226 12.3055 12.3055 12.7018 12.7018 13.0309 13.0309 13.1524 13.1524 13.4904 13.4904 13.8578 13.8578 14.1749 14.1749 14.3481 14.3481 14.7432 14.7432 14.8556 14.8556 15.0032 15.0032 15.3128 15.3128 15.6681 15.6681 15.8741 15.8741 16.1405 16.1405 16.6340 16.6340 16.9773 16.9773 17.3793 17.3793 17.7007 17.7007 18.1027 18.1027 18.7980 18.7980 18.8808 18.8808 19.3568 19.3568 19.5995 19.5995 19.8241 19.8241 20.6835 20.6835 20.9383 20.9383 21.0736 21.0736 21.5729 21.5729 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 0.1374 0.1374 0.0004 0.0004 0.0000 0.0000 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 = 0.1667-0.6736-0.4763 ( 4889 PWs) bands (ev): -73.5868 -73.5868 -73.5670 -73.5670 -73.5371 -73.5371 -73.5371 -73.5371 -40.4671 -40.4671 -40.4638 -40.4638 -40.3909 -40.3909 -40.3412 -40.3412 -27.2789 -27.2789 -27.1527 -27.1527 -26.9913 -26.9913 -26.8892 -26.8892 -26.8695 -26.8695 -26.7599 -26.7599 -26.6945 -26.6945 -26.6363 -26.6363 11.1201 11.1201 12.0865 12.0865 13.0527 13.0527 13.3623 13.3623 13.5750 13.5750 13.7071 13.7071 13.7998 13.7998 14.1584 14.1584 14.3668 14.3668 14.7517 14.7517 14.7835 14.7835 14.9341 14.9341 15.1302 15.1302 15.3831 15.3831 15.5123 15.5123 15.7595 15.7595 16.3249 16.3249 16.5038 16.5038 17.3874 17.3874 17.5907 17.5907 18.0182 18.0182 18.5132 18.5132 18.8111 18.8111 19.1108 19.1108 19.8178 19.8178 20.0403 20.0403 20.7725 20.7725 21.1673 21.1673 21.5268 21.5268 21.7423 21.7423 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 0.0576 0.0576 0.0000 0.0000 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 = 0.1667-0.6736-0.2722 ( 4892 PWs) bands (ev): -73.5769 -73.5769 -73.5769 -73.5769 -73.5371 -73.5371 -73.5371 -73.5371 -40.4667 -40.4667 -40.4638 -40.4638 -40.3670 -40.3670 -40.3652 -40.3652 -27.2682 -27.2682 -27.1365 -27.1365 -26.9722 -26.9722 -26.9365 -26.9365 -26.8084 -26.8084 -26.7891 -26.7891 -26.7219 -26.7219 -26.6430 -26.6430 11.7479 11.7479 11.8199 11.8199 13.3232 13.3232 13.3555 13.3555 13.6418 13.6418 13.6629 13.6629 13.9034 13.9034 13.9826 13.9826 14.3061 14.3061 14.4494 14.4494 14.7712 14.7712 14.7849 14.7849 15.2321 15.2321 15.3653 15.3653 15.5545 15.5545 15.8497 15.8497 16.1626 16.1626 16.3825 16.3825 17.0134 17.0134 17.4130 17.4130 18.3461 18.3461 18.3735 18.3735 19.0706 19.0706 19.2962 19.2962 19.9345 19.9345 20.0799 20.0799 20.7611 20.7611 20.9144 20.9144 21.6633 21.6634 21.7254 21.7254 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.6736-0.0680 ( 4892 PWs) bands (ev): -73.5868 -73.5868 -73.5670 -73.5670 -73.5371 -73.5371 -73.5371 -73.5371 -40.4677 -40.4677 -40.4631 -40.4631 -40.3908 -40.3908 -40.3414 -40.3414 -27.2951 -27.2951 -27.1081 -27.1081 -27.0194 -27.0194 -26.9073 -26.9073 -26.8429 -26.8429 -26.7715 -26.7715 -26.7039 -26.7039 -26.6242 -26.6242 11.1385 11.1385 12.4257 12.4257 13.0208 13.0208 13.1918 13.1918 13.3926 13.3926 13.6282 13.6282 13.7677 13.7677 14.0249 14.0249 14.2396 14.2396 14.5528 14.5528 14.6501 14.6501 14.9506 14.9506 15.1705 15.1705 15.3423 15.3423 15.7882 15.7882 16.0891 16.0891 16.4200 16.4200 16.8033 16.8033 17.1021 17.1021 17.4139 17.4139 18.3002 18.3002 18.8672 18.8672 19.2006 19.2006 19.4166 19.4166 19.6765 19.6765 19.7865 19.7865 20.5050 20.5050 20.7815 20.7815 21.1087 21.1087 21.5801 21.5801 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774 0.0000 ( 4890 PWs) bands (ev): -73.5868 -73.5868 -73.5670 -73.5670 -73.5371 -73.5371 -73.5371 -73.5371 -40.4677 -40.4677 -40.4631 -40.4631 -40.3907 -40.3907 -40.3414 -40.3414 -27.2950 -27.2950 -27.1085 -27.1085 -27.0191 -27.0191 -26.9071 -26.9071 -26.8426 -26.8426 -26.7717 -26.7717 -26.7044 -26.7044 -26.6239 -26.6239 11.1236 11.1236 12.5099 12.5099 13.0313 13.0313 13.2015 13.2015 13.3000 13.3000 13.5486 13.5486 13.9453 13.9453 14.0523 14.0523 14.2089 14.2089 14.3292 14.3292 14.6279 14.6279 14.9201 14.9201 15.0775 15.0775 15.5378 15.5378 15.8737 15.8737 16.3115 16.3115 16.4611 16.4611 16.6377 16.6377 17.1568 17.1568 17.2552 17.2552 18.3487 18.3487 18.7887 18.7887 19.2421 19.2421 19.3926 19.3926 19.6149 19.6149 19.7838 19.7838 20.4511 20.4511 20.9264 20.9264 21.1697 21.1697 21.5560 21.5560 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 0.2400 0.2400 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774 0.2041 ( 4892 PWs) bands (ev): -73.5868 -73.5868 -73.5670 -73.5670 -73.5371 -73.5371 -73.5371 -73.5371 -40.4677 -40.4677 -40.4631 -40.4631 -40.3908 -40.3908 -40.3414 -40.3414 -27.2951 -27.2951 -27.1081 -27.1081 -27.0194 -27.0194 -26.9073 -26.9073 -26.8429 -26.8429 -26.7715 -26.7715 -26.7039 -26.7039 -26.6242 -26.6242 11.1385 11.1385 12.4257 12.4257 13.0208 13.0208 13.1918 13.1918 13.3926 13.3926 13.6282 13.6282 13.7677 13.7677 14.0249 14.0249 14.2396 14.2396 14.5528 14.5528 14.6501 14.6501 14.9506 14.9506 15.1705 15.1705 15.3423 15.3423 15.7882 15.7882 16.0891 16.0891 16.4200 16.4200 16.8033 16.8033 17.1021 17.1021 17.4139 17.4139 18.3002 18.3002 18.8672 18.8672 19.2006 19.2006 19.4166 19.4166 19.6765 19.6765 19.7865 19.7865 20.5050 20.5050 20.7815 20.7815 21.1087 21.1087 21.5801 21.5801 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 18.7731 ev ! total energy = -920.92308842 Ry Harris-Foulkes estimate = -920.92308842 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.50949552 Ry hartree contribution = 229.68490076 Ry xc contribution = -166.06978715 Ry ewald contribution = -604.02839381 Ry smearing contrib. (-TS) = -0.00031269 Ry convergence has been achieved in 11 iterations Writing output data file ZrIr2.save init_run : 2.62s CPU 2.71s WALL ( 1 calls) electrons : 91.31s CPU 92.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.51s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 78.69s CPU 79.82s WALL ( 12 calls) sum_band : 11.86s CPU 11.97s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.05s WALL ( 12 calls) newd : 0.68s CPU 0.69s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.18s WALL ( 800 calls) cegterg : 76.22s CPU 77.17s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.82s WALL ( 384 calls) addusdens : 0.28s CPU 0.28s WALL ( 12 calls) Called by *egterg: h_psi : 47.08s CPU 47.70s WALL ( 1536 calls) s_psi : 3.37s CPU 3.36s WALL ( 1536 calls) g_psi : 0.06s CPU 0.09s WALL ( 1120 calls) cdiaghg : 19.77s CPU 20.05s WALL ( 1472 calls) cegterg:over : 2.86s CPU 2.84s WALL ( 1120 calls) cegterg:upda : 2.04s CPU 2.12s WALL ( 1120 calls) cegterg:last : 0.81s CPU 0.83s WALL ( 384 calls) cdiaghg:chol : 1.10s CPU 1.19s WALL ( 1472 calls) cdiaghg:inve : 0.98s CPU 0.88s WALL ( 1472 calls) cdiaghg:para : 1.60s CPU 1.52s WALL ( 2944 calls) Called by h_psi: h_psi:vloc : 40.54s CPU 40.99s WALL ( 1536 calls) h_psi:vnl : 6.39s CPU 6.54s WALL ( 1536 calls) add_vuspsi : 3.47s CPU 3.47s WALL ( 1536 calls) General routines calbec : 4.08s CPU 4.24s WALL ( 1920 calls) fft : 0.10s CPU 0.12s WALL ( 366 calls) ffts : 0.01s CPU 0.02s WALL ( 96 calls) fftw : 45.22s CPU 45.71s WALL ( 436460 calls) interpolate : 0.04s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 16.01s CPU 16.27s WALL ( 436922 calls) PWSCF : 1m37.69s CPU 1m40.45s WALL This run was terminated on: 19:58:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=