Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:59 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 52 52 14 1485 1485 223 Max 53 53 15 1488 1488 228 Sum 1891 1891 535 53497 53497 8099 bravais-lattice index = 14 lattice parameter (alat) = 9.2174 a.u. unit-cell volume = 553.7402 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 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)= 9.217370 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 2 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Co 17.00 58.93320 Co( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( -0.2500000 ) ( 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: 53497 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 402, 110) NL pseudopotentials 0.63 Mb ( 201, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1488) G-vector shells 0.00 Mb ( 402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 402, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.68 Mb ( 204, 2, 110) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 91.99521, renormalised to 92.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 47.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 20.1 secs total energy = -1373.81583511 Ry Harris-Foulkes estimate = -1375.16951753 Ry estimated scf accuracy < 1.73751256 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 3.2 total cpu time spent up to now is 34.6 secs total energy = -1372.53725966 Ry Harris-Foulkes estimate = -1376.26431206 Ry estimated scf accuracy < 13.95512420 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 3.7 total cpu time spent up to now is 48.5 secs total energy = -1373.88184819 Ry Harris-Foulkes estimate = -1375.13506216 Ry estimated scf accuracy < 7.42345578 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 2.6 total cpu time spent up to now is 59.0 secs total energy = -1374.59178175 Ry Harris-Foulkes estimate = -1374.63334158 Ry estimated scf accuracy < 0.24074352 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.9 total cpu time spent up to now is 68.3 secs total energy = -1374.60856892 Ry Harris-Foulkes estimate = -1374.60973220 Ry estimated scf accuracy < 0.00511799 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 3.7 total cpu time spent up to now is 82.3 secs total energy = -1374.60834007 Ry Harris-Foulkes estimate = -1374.61089888 Ry estimated scf accuracy < 0.02576996 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 2.0 total cpu time spent up to now is 91.9 secs total energy = -1374.60957571 Ry Harris-Foulkes estimate = -1374.60980997 Ry estimated scf accuracy < 0.00169686 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 1.0 total cpu time spent up to now is 100.6 secs total energy = -1374.60967323 Ry Harris-Foulkes estimate = -1374.60969578 Ry estimated scf accuracy < 0.00005425 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 2.8 total cpu time spent up to now is 112.7 secs total energy = -1374.60968147 Ry Harris-Foulkes estimate = -1374.60968391 Ry estimated scf accuracy < 0.00001255 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 1.3 total cpu time spent up to now is 121.6 secs total energy = -1374.60968254 Ry Harris-Foulkes estimate = -1374.60968257 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 136.4 secs total energy = -1374.60968259 Ry Harris-Foulkes estimate = -1374.60968260 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-11, avg # of iterations = 2.0 total cpu time spent up to now is 146.6 secs total energy = -1374.60968260 Ry Harris-Foulkes estimate = -1374.60968260 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 1.2 total cpu time spent up to now is 155.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -73.6851 -73.6851 -73.6272 -73.6272 -73.6272 -73.6272 -73.6272 -73.6272 -43.4461 -43.4461 -43.3581 -43.3581 -39.3687 -39.3687 -39.3462 -39.3462 -39.3462 -39.3462 -39.2252 -39.2252 -37.7334 -37.7334 -37.6675 -37.6675 -37.6305 -37.6305 -37.6305 -37.6305 -37.4903 -37.4903 -37.4903 -37.4903 -37.4659 -37.4659 -37.4659 -37.4659 -17.8726 -17.8726 -17.6284 -17.6284 -10.2900 -10.2900 -10.2900 -10.2900 -9.8320 -9.8320 -9.8320 -9.8320 10.0011 10.0011 13.8361 13.8361 14.4079 14.4079 14.4377 14.4377 14.4377 14.4377 15.2548 15.2548 15.5096 15.5096 15.5096 15.5096 15.6216 15.6216 15.6216 15.6216 16.6934 16.6934 16.6934 16.6934 17.3826 17.3826 17.3826 17.3826 17.4884 17.4884 17.4890 17.4890 17.6047 17.6047 17.6047 17.6047 17.6594 17.6594 17.6594 17.6594 17.7046 17.7046 17.8382 17.8382 17.8382 17.8382 18.8698 18.8698 18.9113 18.9113 18.9113 18.9113 19.4358 19.4358 19.7785 19.7785 19.8075 19.8075 19.8075 19.8075 23.5285 23.5285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6657 PWs) bands (ev): -73.6820 -73.6820 -73.6285 -73.6285 -73.6255 -73.6255 -73.6255 -73.6255 -43.4419 -43.4419 -43.3624 -43.3624 -39.3644 -39.3644 -39.3454 -39.3454 -39.3411 -39.3411 -39.2307 -39.2307 -37.7267 -37.7267 -37.6633 -37.6633 -37.6293 -37.6293 -37.6213 -37.6213 -37.4971 -37.4971 -37.4915 -37.4915 -37.4787 -37.4787 -37.4681 -37.4681 -17.8609 -17.8609 -17.6417 -17.6417 -10.3027 -10.3027 -10.2602 -10.2602 -9.8636 -9.8636 -9.8184 -9.8184 10.3479 10.3479 13.9056 13.9056 14.4300 14.4300 14.4494 14.4494 14.5123 14.5123 15.1074 15.1074 15.4262 15.4262 15.5187 15.5187 15.6753 15.6753 15.6774 15.6774 16.6233 16.6233 16.6490 16.6490 16.9221 16.9221 17.1081 17.1081 17.1704 17.1704 17.4962 17.4962 17.5630 17.5630 17.5906 17.5906 17.6480 17.6480 17.7249 17.7249 17.7808 17.7808 18.0303 18.0303 18.1090 18.1090 18.4142 18.4142 18.9012 18.9012 19.0410 19.0410 19.0632 19.0632 19.6785 19.6785 19.7145 19.7145 20.9217 20.9217 23.3381 23.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 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 ( 6664 PWs) bands (ev): -73.6736 -73.6736 -73.6361 -73.6361 -73.6262 -73.6262 -73.6262 -73.6262 -43.4317 -43.4317 -43.3730 -43.3730 -39.3592 -39.3592 -39.3449 -39.3449 -39.3265 -39.3265 -39.2445 -39.2445 -37.7162 -37.7162 -37.6505 -37.6505 -37.6240 -37.6240 -37.5982 -37.5982 -37.5190 -37.5190 -37.5168 -37.5168 -37.4890 -37.4890 -37.4703 -37.4703 -17.8326 -17.8326 -17.6735 -17.6735 -10.3259 -10.3259 -10.1850 -10.1850 -9.9419 -9.9419 -9.7932 -9.7932 11.3079 11.3079 13.7022 13.7022 14.4800 14.4800 14.5094 14.5094 14.5095 14.5095 14.8549 14.8549 15.5735 15.5735 15.6256 15.6256 15.8125 15.8125 15.8239 15.8239 16.1378 16.1378 16.3644 16.3644 16.3741 16.3741 16.6627 16.6627 16.7338 16.7338 16.7861 16.7861 17.5344 17.5344 17.5635 17.5635 17.6464 17.6464 17.7650 17.7650 17.8407 17.8407 18.4767 18.4767 18.6333 18.6333 18.7775 18.7775 18.9053 18.9053 18.9813 18.9813 18.9992 18.9992 19.6960 19.6960 19.7457 19.7457 21.0104 21.0104 23.0493 23.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6658 PWs) bands (ev): -73.6691 -73.6691 -73.6404 -73.6404 -73.6260 -73.6260 -73.6260 -73.6260 -43.4248 -43.4248 -43.3802 -43.3802 -39.3574 -39.3574 -39.3445 -39.3445 -39.3149 -39.3149 -39.2549 -39.2549 -37.7123 -37.7123 -37.6430 -37.6430 -37.6118 -37.6118 -37.5776 -37.5776 -37.5431 -37.5431 -37.5393 -37.5393 -37.4896 -37.4896 -37.4709 -37.4709 -17.8133 -17.8133 -17.6946 -17.6946 -10.3367 -10.3367 -10.1217 -10.1217 -10.0065 -10.0065 -9.7814 -9.7814 12.6009 12.6009 12.6564 12.6564 14.1922 14.1922 14.5456 14.5456 14.5698 14.5698 15.1659 15.1659 15.7098 15.7098 15.7330 15.7330 15.9508 15.9508 15.9953 15.9953 16.0051 16.0051 16.0261 16.0261 16.0697 16.0697 16.2464 16.2464 16.4660 16.4660 16.5519 16.5519 17.5400 17.5400 17.5506 17.5506 17.6404 17.6404 17.8241 17.8241 17.8883 17.8883 18.6198 18.6198 18.6822 18.6822 18.9034 18.9034 19.0724 19.0724 19.2536 19.2536 19.4034 19.4034 19.7277 19.7277 19.7338 19.7338 20.0601 20.0601 22.9350 22.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6657 PWs) bands (ev): -73.6820 -73.6820 -73.6285 -73.6285 -73.6255 -73.6255 -73.6255 -73.6255 -43.4419 -43.4419 -43.3624 -43.3624 -39.3644 -39.3644 -39.3454 -39.3454 -39.3411 -39.3411 -39.2307 -39.2307 -37.7267 -37.7267 -37.6633 -37.6633 -37.6293 -37.6293 -37.6213 -37.6213 -37.4971 -37.4971 -37.4915 -37.4915 -37.4787 -37.4787 -37.4681 -37.4681 -17.8609 -17.8609 -17.6417 -17.6417 -10.3027 -10.3027 -10.2602 -10.2602 -9.8636 -9.8636 -9.8184 -9.8184 10.3479 10.3479 13.9056 13.9056 14.4300 14.4300 14.4494 14.4494 14.5123 14.5123 15.1074 15.1074 15.4262 15.4262 15.5187 15.5187 15.6753 15.6753 15.6774 15.6774 16.6233 16.6233 16.6490 16.6490 16.9221 16.9221 17.1081 17.1081 17.1704 17.1704 17.4962 17.4962 17.5630 17.5630 17.5906 17.5906 17.6480 17.6480 17.7249 17.7249 17.7808 17.7808 18.0303 18.0303 18.1090 18.1090 18.4142 18.4142 18.9012 18.9012 19.0410 19.0410 19.0632 19.0632 19.6785 19.6785 19.7145 19.7145 20.9217 20.9217 23.3381 23.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 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 ( 6671 PWs) bands (ev): -73.6813 -73.6813 -73.6295 -73.6295 -73.6258 -73.6258 -73.6258 -73.6258 -43.4404 -43.4404 -43.3640 -43.3640 -39.3630 -39.3630 -39.3456 -39.3456 -39.3394 -39.3394 -39.2328 -39.2328 -37.7239 -37.7239 -37.6638 -37.6638 -37.6237 -37.6237 -37.6230 -37.6230 -37.4978 -37.4978 -37.4933 -37.4933 -37.4767 -37.4767 -37.4755 -37.4755 -17.8568 -17.8568 -17.6464 -17.6464 -10.2804 -10.2804 -10.2797 -10.2797 -9.8448 -9.8448 -9.8402 -9.8402 10.4623 10.4623 13.9649 13.9649 14.1627 14.1627 14.6231 14.6231 14.6289 14.6289 15.1534 15.1534 15.4277 15.4277 15.5545 15.5545 15.6679 15.6679 15.7041 15.7041 16.4827 16.4827 16.6512 16.6512 16.7680 16.7680 17.0593 17.0593 17.1317 17.1317 17.3837 17.3837 17.3918 17.3918 17.5866 17.5866 17.7131 17.7131 17.8202 17.8202 17.9179 17.9179 17.9777 17.9777 17.9942 17.9942 18.1818 18.1818 18.9605 18.9605 19.1075 19.1075 19.1504 19.1504 19.7570 19.7570 19.7673 19.7673 21.0774 21.0774 23.0296 23.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8935 0.8935 0.0000 0.0000 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 ( 6693 PWs) bands (ev): -73.6745 -73.6745 -73.6364 -73.6364 -73.6266 -73.6266 -73.6265 -73.6265 -43.4317 -43.4317 -43.3731 -43.3731 -39.3583 -39.3583 -39.3454 -39.3454 -39.3275 -39.3275 -39.2446 -39.2446 -37.7132 -37.7132 -37.6567 -37.6567 -37.6218 -37.6218 -37.6018 -37.6018 -37.5198 -37.5198 -37.5018 -37.5018 -37.4914 -37.4914 -37.4785 -37.4785 -17.8328 -17.8328 -17.6733 -17.6733 -10.3112 -10.3112 -10.2136 -10.2136 -9.9114 -9.9114 -9.8099 -9.8099 11.2127 11.2127 13.9361 13.9361 14.0999 14.0999 14.7745 14.7745 14.8001 14.8001 14.8757 14.8757 15.5430 15.5430 15.6344 15.6344 15.7275 15.7275 15.8362 15.8362 16.2013 16.2013 16.3026 16.3026 16.4551 16.4551 16.5517 16.5517 16.7510 16.7510 17.0115 17.0115 17.3053 17.3053 17.3757 17.3757 17.5951 17.5951 17.7933 17.7933 17.8707 17.8707 18.0989 18.0989 18.2965 18.2965 18.3863 18.3863 19.0932 19.0932 19.2607 19.2607 19.4481 19.4481 19.5186 19.5186 19.8716 19.8716 21.6634 21.6634 22.5656 22.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 ( 6701 PWs) bands (ev): -73.6680 -73.6680 -73.6431 -73.6431 -73.6270 -73.6270 -73.6267 -73.6267 -43.4219 -43.4219 -43.3832 -43.3832 -39.3558 -39.3558 -39.3449 -39.3449 -39.3120 -39.3120 -39.2589 -39.2589 -37.7075 -37.7075 -37.6431 -37.6431 -37.6156 -37.6156 -37.5729 -37.5729 -37.5513 -37.5513 -37.5273 -37.5273 -37.4933 -37.4933 -37.4795 -37.4795 -17.8057 -17.8057 -17.7027 -17.7027 -10.3346 -10.3346 -10.1226 -10.1226 -10.0035 -10.0035 -9.7858 -9.7858 12.3994 12.3994 13.2186 13.2186 14.2291 14.2291 14.3767 14.3767 14.7515 14.7515 15.1855 15.1855 15.6376 15.6376 15.6906 15.6906 15.8026 15.8026 15.9801 15.9801 16.0160 16.0160 16.0840 16.0840 16.2028 16.2028 16.2347 16.2347 16.4294 16.4294 16.5280 16.5280 17.3196 17.3196 17.3881 17.3881 17.5043 17.5043 17.7336 17.7336 17.8278 17.8278 18.4170 18.4170 18.4718 18.4718 18.7748 18.7748 18.9942 18.9942 19.1027 19.1027 19.6697 19.6697 19.8677 19.8677 20.1209 20.1209 20.8562 20.8562 22.5063 22.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6681 PWs) bands (ev): -73.6696 -73.6696 -73.6409 -73.6409 -73.6265 -73.6265 -73.6263 -73.6263 -43.4247 -43.4247 -43.3802 -43.3802 -39.3564 -39.3564 -39.3448 -39.3448 -39.3165 -39.3165 -39.2545 -39.2545 -37.7095 -37.7095 -37.6433 -37.6433 -37.6219 -37.6219 -37.5806 -37.5806 -37.5435 -37.5435 -37.5183 -37.5183 -37.4927 -37.4927 -37.4788 -37.4788 -17.8137 -17.8137 -17.6942 -17.6942 -10.3343 -10.3343 -10.1367 -10.1367 -9.9892 -9.9892 -9.7862 -9.7862 11.9700 11.9700 13.5723 13.5723 14.2543 14.2543 14.5021 14.5021 14.5264 14.5264 15.0760 15.0760 15.5797 15.5797 15.7991 15.7991 15.8826 15.8826 15.8898 15.8898 15.9830 15.9830 16.1549 16.1549 16.2039 16.2039 16.2835 16.2835 16.6099 16.6099 16.7216 16.7216 17.3473 17.3473 17.4086 17.4086 17.4632 17.4632 17.7016 17.7016 17.8992 17.8992 18.2377 18.2377 18.4046 18.4046 18.9302 18.9302 19.0920 19.0920 19.1735 19.1735 19.4612 19.4612 19.6671 19.6671 20.0121 20.0121 21.1675 21.1675 22.1070 22.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6679 PWs) bands (ev): -73.6772 -73.6772 -73.6337 -73.6337 -73.6264 -73.6264 -73.6258 -73.6258 -43.4355 -43.4355 -43.3691 -43.3691 -39.3603 -39.3603 -39.3452 -39.3452 -39.3328 -39.3328 -39.2394 -39.2394 -37.7184 -37.7184 -37.6570 -37.6570 -37.6274 -37.6274 -37.6076 -37.6076 -37.5125 -37.5125 -37.4961 -37.4961 -37.4881 -37.4881 -37.4749 -37.4749 -17.8432 -17.8432 -17.6618 -17.6618 -10.3153 -10.3153 -10.2193 -10.2193 -9.9055 -9.9055 -9.8056 -9.8056 10.8972 10.8972 13.9660 13.9660 14.3584 14.3584 14.3789 14.3789 14.7886 14.7886 14.8461 14.8461 15.4909 15.4909 15.6098 15.6098 15.7464 15.7464 15.7873 15.7873 16.2272 16.2272 16.5276 16.5276 16.6621 16.6621 16.7967 16.7967 16.8954 16.8954 17.0808 17.0808 17.4289 17.4289 17.5025 17.5025 17.6097 17.6097 17.7953 17.7953 17.9088 17.9088 17.9299 17.9299 18.2000 18.2000 18.6267 18.6267 19.0156 19.0156 19.2582 19.2582 19.3098 19.3098 19.4872 19.4872 19.5486 19.5486 21.5759 21.5759 22.7335 22.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6874 0.6874 0.0000 0.0000 0.0000 0.0000 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 ( 6664 PWs) bands (ev): -73.6736 -73.6736 -73.6361 -73.6361 -73.6262 -73.6262 -73.6262 -73.6262 -43.4317 -43.4317 -43.3730 -43.3730 -39.3592 -39.3592 -39.3449 -39.3449 -39.3265 -39.3265 -39.2445 -39.2445 -37.7162 -37.7162 -37.6505 -37.6505 -37.6240 -37.6240 -37.5982 -37.5982 -37.5190 -37.5190 -37.5168 -37.5168 -37.4890 -37.4890 -37.4703 -37.4703 -17.8326 -17.8326 -17.6735 -17.6735 -10.3259 -10.3259 -10.1850 -10.1850 -9.9419 -9.9419 -9.7932 -9.7932 11.3079 11.3079 13.7022 13.7022 14.4800 14.4800 14.5094 14.5094 14.5095 14.5095 14.8549 14.8549 15.5735 15.5735 15.6256 15.6256 15.8125 15.8125 15.8239 15.8239 16.1378 16.1378 16.3644 16.3644 16.3741 16.3741 16.6627 16.6627 16.7338 16.7338 16.7861 16.7861 17.5344 17.5344 17.5635 17.5635 17.6464 17.6464 17.7650 17.7650 17.8407 17.8407 18.4767 18.4767 18.6333 18.6333 18.7775 18.7775 18.9053 18.9053 18.9813 18.9813 18.9992 18.9992 19.6960 19.6960 19.7457 19.7457 21.0104 21.0104 23.0497 23.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6693 PWs) bands (ev): -73.6745 -73.6745 -73.6364 -73.6364 -73.6266 -73.6266 -73.6265 -73.6265 -43.4317 -43.4317 -43.3731 -43.3731 -39.3583 -39.3583 -39.3454 -39.3454 -39.3275 -39.3275 -39.2446 -39.2446 -37.7132 -37.7132 -37.6567 -37.6567 -37.6218 -37.6218 -37.6018 -37.6018 -37.5198 -37.5198 -37.5018 -37.5018 -37.4914 -37.4914 -37.4785 -37.4785 -17.8328 -17.8328 -17.6733 -17.6733 -10.3112 -10.3112 -10.2136 -10.2136 -9.9114 -9.9114 -9.8099 -9.8099 11.2127 11.2127 13.9361 13.9361 14.0999 14.0999 14.7745 14.7745 14.8001 14.8001 14.8757 14.8757 15.5430 15.5430 15.6344 15.6344 15.7275 15.7275 15.8362 15.8362 16.2013 16.2013 16.3026 16.3026 16.4551 16.4551 16.5517 16.5517 16.7510 16.7510 17.0115 17.0115 17.3052 17.3052 17.3757 17.3757 17.5951 17.5951 17.7933 17.7933 17.8707 17.8707 18.0989 18.0989 18.2965 18.2965 18.3863 18.3863 19.0932 19.0932 19.2607 19.2607 19.4481 19.4481 19.5186 19.5186 19.8716 19.8716 21.6634 21.6634 22.5656 22.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 ( 6698 PWs) bands (ev): -73.6703 -73.6703 -73.6412 -73.6412 -73.6265 -73.6265 -73.6265 -73.6265 -43.4247 -43.4247 -43.3803 -43.3803 -39.3545 -39.3545 -39.3460 -39.3460 -39.3178 -39.3178 -39.2543 -39.2543 -37.7008 -37.7008 -37.6634 -37.6634 -37.6040 -37.6040 -37.5974 -37.5974 -37.5275 -37.5275 -37.5142 -37.5142 -37.4923 -37.4923 -37.4893 -37.4893 -17.8141 -17.8141 -17.6937 -17.6937 -10.2622 -10.2622 -10.2608 -10.2608 -9.8659 -9.8659 -9.8577 -9.8577 11.7168 11.7168 13.7626 13.7626 14.2620 14.2620 14.8226 14.8226 15.0641 15.0641 15.1092 15.1092 15.4313 15.4313 15.7241 15.7241 15.8405 15.8405 15.8940 15.8940 16.0010 16.0010 16.0980 16.0980 16.2457 16.2457 16.4026 16.4026 16.4150 16.4150 16.7617 16.7617 17.0523 17.0523 17.1174 17.1174 17.5886 17.5886 17.8232 17.8232 17.8398 17.8398 17.9146 17.9146 18.0040 18.0040 18.2037 18.2037 19.3886 19.3886 19.4199 19.4199 19.5729 19.5729 20.0803 20.0803 20.1189 20.1189 21.8844 21.8844 22.3135 22.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6267 0.6267 0.0000 0.0000 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 ( 6699 PWs) bands (ev): -73.6629 -73.6629 -73.6482 -73.6482 -73.6270 -73.6270 -73.6267 -73.6267 -43.4137 -43.4137 -43.3915 -43.3915 -39.3520 -39.3520 -39.3462 -39.3462 -39.3014 -39.3014 -39.2698 -39.2698 -37.6944 -37.6944 -37.6562 -37.6562 -37.6005 -37.6005 -37.5665 -37.5665 -37.5581 -37.5581 -37.5257 -37.5257 -37.5030 -37.5030 -37.4886 -37.4886 -17.7846 -17.7846 -17.7249 -17.7249 -10.3108 -10.3108 -10.1762 -10.1762 -9.9476 -9.9476 -9.8121 -9.8121 12.6545 12.6545 13.6509 13.6509 14.1311 14.1311 14.3521 14.3521 15.2230 15.2230 15.2708 15.2708 15.4781 15.4781 15.6393 15.6393 15.6929 15.6929 15.9605 15.9605 16.0014 16.0014 16.0597 16.0597 16.1402 16.1402 16.1958 16.1958 16.3520 16.3520 16.4186 16.4186 16.9098 16.9098 16.9724 16.9724 17.4948 17.4948 17.5669 17.5669 17.7593 17.7593 18.0160 18.0160 18.1980 18.1980 18.3637 18.3637 19.3729 19.3729 19.6358 19.6358 20.0270 20.0270 20.1065 20.1065 20.2817 20.2817 21.5752 21.5752 22.0450 22.0450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7180 0.7180 0.0000 0.0000 0.0000 0.0000 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 ( 6689 PWs) bands (ev): -73.6628 -73.6628 -73.6490 -73.6490 -73.6269 -73.6269 -73.6254 -73.6254 -43.4138 -43.4138 -43.3914 -43.3914 -39.3529 -39.3529 -39.3451 -39.3451 -39.3012 -39.3012 -39.2700 -39.2700 -37.7001 -37.7001 -37.6401 -37.6401 -37.6137 -37.6137 -37.5664 -37.5664 -37.5543 -37.5543 -37.5258 -37.5258 -37.5059 -37.5059 -37.4864 -37.4864 -17.7845 -17.7845 -17.7250 -17.7250 -10.3362 -10.3362 -10.0767 -10.0767 -10.0473 -10.0473 -9.7864 -9.7864 12.9474 12.9474 13.6498 13.6498 13.7449 13.7449 14.3228 14.3228 14.8473 14.8473 15.2104 15.2104 15.6294 15.6294 15.6705 15.6705 15.7669 15.7669 15.8085 15.8085 15.9763 15.9763 16.0036 16.0036 16.0759 16.0759 16.3309 16.3309 16.4829 16.4829 16.8306 16.8306 16.8927 16.8927 17.1539 17.1539 17.3026 17.3026 17.3576 17.3576 17.8828 17.8828 18.1492 18.1492 18.3335 18.3335 18.6447 18.6447 19.2599 19.2599 19.3954 19.3954 19.9093 19.9093 19.9481 19.9481 20.7675 20.7675 21.0442 21.0442 21.8684 21.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 ( 6681 PWs) bands (ev): -73.6696 -73.6696 -73.6409 -73.6409 -73.6265 -73.6265 -73.6263 -73.6263 -43.4247 -43.4247 -43.3802 -43.3802 -39.3565 -39.3565 -39.3448 -39.3448 -39.3165 -39.3165 -39.2545 -39.2545 -37.7095 -37.7095 -37.6433 -37.6433 -37.6219 -37.6219 -37.5806 -37.5806 -37.5435 -37.5435 -37.5183 -37.5183 -37.4927 -37.4927 -37.4788 -37.4788 -17.8137 -17.8137 -17.6942 -17.6942 -10.3343 -10.3343 -10.1367 -10.1367 -9.9892 -9.9892 -9.7862 -9.7862 11.9700 11.9700 13.5723 13.5723 14.2543 14.2543 14.5021 14.5021 14.5264 14.5264 15.0760 15.0760 15.5797 15.5797 15.7991 15.7991 15.8826 15.8826 15.8898 15.8898 15.9830 15.9830 16.1549 16.1549 16.2039 16.2039 16.2836 16.2836 16.6099 16.6099 16.7216 16.7216 17.3473 17.3473 17.4086 17.4086 17.4632 17.4632 17.7016 17.7016 17.8992 17.8992 18.2377 18.2377 18.4046 18.4046 18.9302 18.9302 19.0920 19.0920 19.1735 19.1735 19.4612 19.4612 19.6671 19.6671 20.0121 20.0121 21.1675 21.1675 22.1070 22.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6658 PWs) bands (ev): -73.6691 -73.6691 -73.6404 -73.6404 -73.6260 -73.6260 -73.6260 -73.6260 -43.4248 -43.4248 -43.3802 -43.3802 -39.3574 -39.3574 -39.3445 -39.3445 -39.3149 -39.3149 -39.2549 -39.2549 -37.7123 -37.7123 -37.6430 -37.6430 -37.6118 -37.6118 -37.5776 -37.5776 -37.5431 -37.5431 -37.5393 -37.5393 -37.4896 -37.4896 -37.4709 -37.4709 -17.8133 -17.8133 -17.6946 -17.6946 -10.3367 -10.3367 -10.1217 -10.1217 -10.0064 -10.0064 -9.7814 -9.7814 12.6009 12.6009 12.6564 12.6564 14.1922 14.1922 14.5456 14.5456 14.5698 14.5698 15.1659 15.1659 15.7098 15.7098 15.7330 15.7330 15.9508 15.9508 15.9953 15.9953 16.0051 16.0051 16.0261 16.0261 16.0697 16.0697 16.2464 16.2464 16.4660 16.4660 16.5519 16.5519 17.5400 17.5400 17.5506 17.5506 17.6404 17.6404 17.8241 17.8241 17.8883 17.8883 18.6198 18.6198 18.6822 18.6822 18.9034 18.9034 19.0724 19.0724 19.2536 19.2536 19.4034 19.4034 19.7277 19.7277 19.7338 19.7338 20.0601 20.0601 22.9350 22.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6701 PWs) bands (ev): -73.6680 -73.6680 -73.6431 -73.6431 -73.6270 -73.6270 -73.6267 -73.6267 -43.4219 -43.4219 -43.3832 -43.3832 -39.3558 -39.3558 -39.3450 -39.3450 -39.3120 -39.3120 -39.2589 -39.2589 -37.7075 -37.7075 -37.6431 -37.6431 -37.6156 -37.6156 -37.5729 -37.5729 -37.5513 -37.5513 -37.5273 -37.5273 -37.4933 -37.4933 -37.4795 -37.4795 -17.8057 -17.8057 -17.7027 -17.7027 -10.3346 -10.3346 -10.1226 -10.1226 -10.0035 -10.0035 -9.7858 -9.7858 12.3994 12.3994 13.2186 13.2186 14.2291 14.2291 14.3767 14.3767 14.7515 14.7515 15.1855 15.1855 15.6376 15.6376 15.6906 15.6906 15.8026 15.8026 15.9801 15.9801 16.0160 16.0160 16.0840 16.0840 16.2028 16.2028 16.2347 16.2347 16.4294 16.4294 16.5280 16.5280 17.3196 17.3196 17.3881 17.3881 17.5043 17.5043 17.7336 17.7336 17.8278 17.8278 18.4170 18.4170 18.4718 18.4718 18.7748 18.7748 18.9942 18.9942 19.1027 19.1027 19.6697 19.6697 19.8677 19.8677 20.1209 20.1209 20.8562 20.8562 22.5064 22.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6699 PWs) bands (ev): -73.6629 -73.6629 -73.6482 -73.6482 -73.6270 -73.6270 -73.6267 -73.6267 -43.4137 -43.4137 -43.3915 -43.3915 -39.3520 -39.3520 -39.3462 -39.3462 -39.3014 -39.3014 -39.2698 -39.2698 -37.6944 -37.6944 -37.6562 -37.6562 -37.6005 -37.6005 -37.5665 -37.5665 -37.5581 -37.5581 -37.5257 -37.5257 -37.5030 -37.5030 -37.4886 -37.4886 -17.7846 -17.7846 -17.7249 -17.7249 -10.3108 -10.3108 -10.1762 -10.1762 -9.9476 -9.9476 -9.8121 -9.8121 12.6545 12.6545 13.6509 13.6509 14.1311 14.1311 14.3521 14.3521 15.2230 15.2230 15.2708 15.2708 15.4781 15.4781 15.6393 15.6393 15.6929 15.6929 15.9605 15.9605 16.0014 16.0014 16.0597 16.0597 16.1402 16.1402 16.1958 16.1958 16.3520 16.3520 16.4186 16.4186 16.9098 16.9098 16.9724 16.9724 17.4948 17.4948 17.5669 17.5669 17.7593 17.7593 18.0160 18.0160 18.1980 18.1980 18.3637 18.3637 19.3729 19.3729 19.6358 19.6358 20.0270 20.0270 20.1065 20.1065 20.2817 20.2817 21.5752 21.5752 22.0450 22.0450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7180 0.7180 0.0000 0.0000 0.0000 0.0000 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 ( 6710 PWs) bands (ev): -73.6552 -73.6552 -73.6551 -73.6551 -73.6276 -73.6276 -73.6276 -73.6276 -43.4026 -43.4026 -43.4026 -43.4026 -39.3489 -39.3489 -39.3489 -39.3489 -39.2853 -39.2853 -39.2853 -39.2853 -37.6765 -37.6765 -37.6765 -37.6765 -37.5707 -37.5707 -37.5707 -37.5707 -37.5552 -37.5552 -37.5552 -37.5552 -37.4949 -37.4949 -37.4949 -37.4949 -17.7550 -17.7550 -17.7550 -17.7550 -10.2531 -10.2531 -10.2531 -10.2531 -9.8704 -9.8704 -9.8704 -9.8704 13.2433 13.2433 13.2433 13.2433 14.2761 14.2761 14.2761 14.2761 15.3905 15.3905 15.3905 15.3905 15.5212 15.5212 15.5212 15.5212 15.8379 15.8379 15.8379 15.8379 16.0795 16.0795 16.0795 16.0795 16.1060 16.1060 16.1060 16.1060 16.3563 16.3563 16.3563 16.3563 16.5766 16.5766 16.5766 16.5766 17.6739 17.6739 17.6739 17.6739 17.7465 17.7465 17.7465 17.7465 18.1366 18.1366 18.1366 18.1366 19.6377 19.6377 19.6377 19.6377 20.3449 20.3449 20.3449 20.3449 20.6688 20.6688 20.6688 20.6688 22.6480 22.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.9957 0.9957 0.0000 0.0000 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 ( 6693 PWs) bands (ev): -73.6745 -73.6745 -73.6364 -73.6364 -73.6266 -73.6266 -73.6265 -73.6265 -43.4317 -43.4317 -43.3731 -43.3731 -39.3583 -39.3583 -39.3454 -39.3454 -39.3275 -39.3275 -39.2446 -39.2446 -37.7132 -37.7132 -37.6567 -37.6567 -37.6218 -37.6218 -37.6018 -37.6018 -37.5198 -37.5198 -37.5018 -37.5018 -37.4914 -37.4914 -37.4785 -37.4785 -17.8328 -17.8328 -17.6733 -17.6733 -10.3112 -10.3112 -10.2136 -10.2136 -9.9114 -9.9114 -9.8099 -9.8099 11.2127 11.2127 13.9361 13.9361 14.0999 14.0999 14.7745 14.7745 14.8001 14.8001 14.8757 14.8757 15.5430 15.5430 15.6344 15.6344 15.7275 15.7275 15.8362 15.8362 16.2013 16.2013 16.3026 16.3026 16.4551 16.4551 16.5517 16.5517 16.7510 16.7510 17.0115 17.0115 17.3052 17.3052 17.3757 17.3757 17.5951 17.5951 17.7933 17.7933 17.8707 17.8707 18.0989 18.0989 18.2965 18.2965 18.3863 18.3863 19.0932 19.0932 19.2607 19.2607 19.4481 19.4481 19.5186 19.5186 19.8716 19.8716 21.6634 21.6634 22.5656 22.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 ( 6679 PWs) bands (ev): -73.6772 -73.6772 -73.6337 -73.6337 -73.6264 -73.6264 -73.6258 -73.6258 -43.4355 -43.4355 -43.3691 -43.3691 -39.3603 -39.3603 -39.3452 -39.3452 -39.3328 -39.3328 -39.2394 -39.2394 -37.7184 -37.7184 -37.6570 -37.6570 -37.6274 -37.6274 -37.6076 -37.6076 -37.5125 -37.5125 -37.4961 -37.4961 -37.4881 -37.4881 -37.4749 -37.4749 -17.8432 -17.8432 -17.6618 -17.6618 -10.3153 -10.3153 -10.2193 -10.2193 -9.9055 -9.9055 -9.8056 -9.8056 10.8972 10.8972 13.9660 13.9660 14.3584 14.3584 14.3789 14.3789 14.7886 14.7886 14.8461 14.8461 15.4909 15.4909 15.6098 15.6098 15.7464 15.7464 15.7873 15.7873 16.2272 16.2272 16.5276 16.5276 16.6621 16.6621 16.7967 16.7967 16.8954 16.8954 17.0808 17.0808 17.4289 17.4289 17.5025 17.5025 17.6097 17.6097 17.7953 17.7953 17.9088 17.9088 17.9299 17.9299 18.2000 18.2000 18.6267 18.6267 19.0156 19.0156 19.2582 19.2582 19.3098 19.3098 19.4872 19.4872 19.5486 19.5486 21.5759 21.5759 22.7335 22.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6874 0.6874 0.0000 0.0000 0.0000 0.0000 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 ( 6693 PWs) bands (ev): -73.6678 -73.6678 -73.6432 -73.6432 -73.6268 -73.6268 -73.6264 -73.6264 -43.4218 -43.4218 -43.3833 -43.3833 -39.3546 -39.3546 -39.3453 -39.3453 -39.3130 -39.3130 -39.2584 -39.2584 -37.7038 -37.7038 -37.6492 -37.6492 -37.6168 -37.6168 -37.5784 -37.5784 -37.5463 -37.5463 -37.5079 -37.5079 -37.5026 -37.5026 -37.4852 -37.4852 -17.8061 -17.8061 -17.7023 -17.7023 -10.3248 -10.3248 -10.1578 -10.1578 -9.9666 -9.9666 -9.7973 -9.7973 12.0676 12.0676 13.8950 13.8950 13.9827 13.9827 14.5130 14.5130 14.8782 14.8782 15.1351 15.1351 15.5661 15.5661 15.6847 15.6847 15.8021 15.8021 15.8952 15.8952 15.9687 15.9687 16.1454 16.1454 16.2229 16.2229 16.2755 16.2755 16.5239 16.5239 16.7084 16.7084 17.0447 17.0447 17.2564 17.2564 17.4666 17.4666 17.5827 17.5827 17.8199 17.8199 18.1698 18.1698 18.2405 18.2405 18.5761 18.5761 19.3202 19.3202 19.3725 19.3725 19.5915 19.5915 19.8391 19.8391 20.1675 20.1675 21.7386 21.7386 21.9604 21.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9530 0.9530 0.1010 0.1010 0.0000 0.0000 0.0000 0.0000 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 ( 6708 PWs) bands (ev): -73.6629 -73.6629 -73.6486 -73.6486 -73.6270 -73.6270 -73.6270 -73.6270 -43.4138 -43.4138 -43.3914 -43.3914 -39.3531 -39.3531 -39.3454 -39.3454 -39.3011 -39.3011 -39.2700 -39.2700 -37.7003 -37.7003 -37.6399 -37.6399 -37.6142 -37.6142 -37.5664 -37.5664 -37.5546 -37.5546 -37.5257 -37.5257 -37.5055 -37.5055 -37.4868 -37.4868 -17.7845 -17.7845 -17.7251 -17.7251 -10.3361 -10.3361 -10.0771 -10.0771 -10.0469 -10.0469 -9.7864 -9.7864 13.0811 13.0811 13.2663 13.2663 14.0865 14.0865 14.2122 14.2122 14.9201 14.9201 15.2983 15.2983 15.4622 15.4622 15.7121 15.7121 15.7254 15.7254 15.8190 15.8190 15.8479 15.8479 16.1185 16.1185 16.2255 16.2255 16.2722 16.2722 16.5218 16.5218 16.5832 16.5832 16.9293 16.9293 17.1892 17.1892 17.3097 17.3097 17.4095 17.4095 17.8830 17.8830 18.1948 18.1948 18.3768 18.3768 18.5941 18.5941 19.3149 19.3149 19.3368 19.3368 19.7937 19.7937 19.8887 19.8887 20.7716 20.7716 21.2599 21.2599 21.9585 21.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7635 0.7635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6701 PWs) bands (ev): -73.6680 -73.6680 -73.6431 -73.6431 -73.6270 -73.6270 -73.6267 -73.6267 -43.4219 -43.4219 -43.3832 -43.3832 -39.3558 -39.3558 -39.3450 -39.3450 -39.3120 -39.3120 -39.2589 -39.2589 -37.7075 -37.7075 -37.6431 -37.6431 -37.6156 -37.6156 -37.5729 -37.5729 -37.5513 -37.5513 -37.5273 -37.5273 -37.4933 -37.4933 -37.4795 -37.4795 -17.8057 -17.8057 -17.7027 -17.7027 -10.3346 -10.3346 -10.1226 -10.1226 -10.0035 -10.0035 -9.7858 -9.7858 12.3994 12.3994 13.2186 13.2186 14.2291 14.2291 14.3767 14.3767 14.7515 14.7515 15.1855 15.1855 15.6376 15.6376 15.6906 15.6906 15.8026 15.8026 15.9801 15.9801 16.0160 16.0160 16.0840 16.0840 16.2028 16.2028 16.2347 16.2347 16.4294 16.4294 16.5280 16.5280 17.3196 17.3196 17.3881 17.3881 17.5043 17.5043 17.7336 17.7336 17.8278 17.8278 18.4170 18.4170 18.4718 18.4718 18.7748 18.7748 18.9942 18.9942 19.1027 19.1027 19.6697 19.6697 19.8677 19.8677 20.1209 20.1209 20.8562 20.8562 22.5064 22.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6681 PWs) bands (ev): -73.6696 -73.6696 -73.6409 -73.6409 -73.6265 -73.6265 -73.6263 -73.6263 -43.4247 -43.4247 -43.3802 -43.3802 -39.3565 -39.3565 -39.3448 -39.3448 -39.3165 -39.3165 -39.2545 -39.2545 -37.7095 -37.7095 -37.6433 -37.6433 -37.6219 -37.6219 -37.5806 -37.5806 -37.5435 -37.5435 -37.5183 -37.5183 -37.4927 -37.4927 -37.4788 -37.4788 -17.8137 -17.8137 -17.6942 -17.6942 -10.3343 -10.3343 -10.1367 -10.1367 -9.9892 -9.9892 -9.7862 -9.7862 11.9700 11.9700 13.5723 13.5723 14.2543 14.2543 14.5021 14.5021 14.5264 14.5264 15.0760 15.0760 15.5797 15.5797 15.7991 15.7991 15.8826 15.8826 15.8898 15.8898 15.9830 15.9830 16.1549 16.1549 16.2039 16.2039 16.2836 16.2836 16.6099 16.6099 16.7216 16.7216 17.3473 17.3473 17.4086 17.4086 17.4632 17.4632 17.7016 17.7016 17.8992 17.8992 18.2377 18.2377 18.4046 18.4046 18.9302 18.9302 19.0920 19.0920 19.1735 19.1735 19.4612 19.4612 19.6671 19.6671 20.0121 20.0121 21.1675 21.1675 22.1070 22.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6693 PWs) bands (ev): -73.6678 -73.6678 -73.6432 -73.6432 -73.6268 -73.6268 -73.6264 -73.6264 -43.4218 -43.4218 -43.3833 -43.3833 -39.3546 -39.3546 -39.3453 -39.3453 -39.3130 -39.3130 -39.2584 -39.2584 -37.7038 -37.7038 -37.6492 -37.6492 -37.6168 -37.6168 -37.5784 -37.5784 -37.5463 -37.5463 -37.5079 -37.5079 -37.5026 -37.5026 -37.4852 -37.4852 -17.8061 -17.8061 -17.7023 -17.7023 -10.3248 -10.3248 -10.1578 -10.1578 -9.9666 -9.9666 -9.7973 -9.7973 12.0676 12.0676 13.8950 13.8950 13.9827 13.9827 14.5130 14.5130 14.8782 14.8782 15.1351 15.1351 15.5661 15.5661 15.6847 15.6847 15.8021 15.8021 15.8952 15.8952 15.9687 15.9687 16.1454 16.1454 16.2229 16.2229 16.2755 16.2755 16.5239 16.5239 16.7084 16.7084 17.0447 17.0447 17.2564 17.2564 17.4666 17.4666 17.5827 17.5827 17.8199 17.8199 18.1698 18.1698 18.2405 18.2405 18.5761 18.5761 19.3202 19.3202 19.3725 19.3725 19.5915 19.5915 19.8391 19.8391 20.1675 20.1675 21.7386 21.7386 21.9604 21.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9530 0.9530 0.1010 0.1010 0.0000 0.0000 0.0000 0.0000 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 ( 6699 PWs) bands (ev): -73.6629 -73.6629 -73.6482 -73.6482 -73.6270 -73.6270 -73.6267 -73.6267 -43.4137 -43.4137 -43.3915 -43.3915 -39.3520 -39.3520 -39.3462 -39.3462 -39.3014 -39.3014 -39.2698 -39.2698 -37.6944 -37.6944 -37.6562 -37.6562 -37.6005 -37.6005 -37.5665 -37.5665 -37.5581 -37.5581 -37.5257 -37.5257 -37.5030 -37.5030 -37.4886 -37.4886 -17.7846 -17.7846 -17.7249 -17.7249 -10.3108 -10.3108 -10.1762 -10.1762 -9.9476 -9.9476 -9.8121 -9.8121 12.6545 12.6545 13.6509 13.6509 14.1311 14.1311 14.3521 14.3521 15.2230 15.2230 15.2708 15.2708 15.4781 15.4781 15.6393 15.6393 15.6929 15.6929 15.9605 15.9605 16.0014 16.0014 16.0597 16.0597 16.1402 16.1402 16.1958 16.1958 16.3520 16.3520 16.4186 16.4186 16.9098 16.9098 16.9724 16.9724 17.4948 17.4948 17.5669 17.5669 17.7593 17.7593 18.0160 18.0160 18.1980 18.1980 18.3637 18.3637 19.3729 19.3729 19.6358 19.6358 20.0270 20.0270 20.1065 20.1065 20.2817 20.2817 21.5752 21.5752 22.0450 22.0450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7180 0.7180 0.0000 0.0000 0.0000 0.0000 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 ( 6708 PWs) bands (ev): -73.6558 -73.6558 -73.6558 -73.6558 -73.6269 -73.6269 -73.6269 -73.6269 -43.4027 -43.4027 -43.4026 -43.4026 -39.3510 -39.3510 -39.3464 -39.3464 -39.2867 -39.2867 -39.2844 -39.2844 -37.6936 -37.6936 -37.6491 -37.6491 -37.6003 -37.6003 -37.5730 -37.5730 -37.5426 -37.5426 -37.5357 -37.5357 -37.5111 -37.5111 -37.4893 -37.4893 -17.7569 -17.7569 -17.7532 -17.7532 -10.3247 -10.3247 -10.1314 -10.1314 -9.9918 -9.9918 -9.7989 -9.7989 13.3881 13.3881 13.4513 13.4513 14.0135 14.0135 14.0668 14.0668 15.2957 15.2957 15.3321 15.3321 15.4654 15.4654 15.4810 15.4810 15.6588 15.6588 15.6908 15.6908 15.9619 15.9619 15.9675 15.9675 16.3067 16.3067 16.3375 16.3375 16.4680 16.4680 16.5051 16.5051 16.8026 16.8026 16.8031 16.8031 17.3130 17.3130 17.4192 17.4192 17.9264 17.9264 17.9368 17.9368 18.3620 18.3620 18.3639 18.3639 19.5633 19.5633 19.5715 19.5715 19.8984 19.8984 19.9553 19.9553 21.0679 21.0679 21.1803 21.1803 22.3311 22.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6708 PWs) bands (ev): -73.6629 -73.6629 -73.6486 -73.6486 -73.6270 -73.6270 -73.6270 -73.6270 -43.4138 -43.4138 -43.3914 -43.3914 -39.3531 -39.3531 -39.3454 -39.3454 -39.3011 -39.3011 -39.2700 -39.2700 -37.7003 -37.7003 -37.6399 -37.6399 -37.6142 -37.6142 -37.5664 -37.5664 -37.5546 -37.5546 -37.5257 -37.5257 -37.5055 -37.5055 -37.4868 -37.4868 -17.7845 -17.7845 -17.7251 -17.7251 -10.3361 -10.3361 -10.0771 -10.0771 -10.0469 -10.0469 -9.7864 -9.7864 13.0811 13.0811 13.2663 13.2663 14.0865 14.0865 14.2122 14.2122 14.9201 14.9201 15.2983 15.2983 15.4622 15.4622 15.7121 15.7121 15.7254 15.7254 15.8190 15.8190 15.8479 15.8479 16.1185 16.1185 16.2255 16.2255 16.2722 16.2722 16.5218 16.5218 16.5832 16.5832 16.9293 16.9293 17.1892 17.1892 17.3097 17.3097 17.4095 17.4095 17.8830 17.8830 18.1948 18.1948 18.3768 18.3768 18.5941 18.5941 19.3149 19.3149 19.3368 19.3368 19.7937 19.7937 19.8887 19.8887 20.7716 20.7716 21.2599 21.2599 21.9585 21.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7634 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6689 PWs) bands (ev): -73.6628 -73.6628 -73.6490 -73.6490 -73.6269 -73.6269 -73.6254 -73.6254 -43.4138 -43.4138 -43.3914 -43.3914 -39.3529 -39.3529 -39.3451 -39.3451 -39.3012 -39.3012 -39.2700 -39.2700 -37.7001 -37.7001 -37.6401 -37.6401 -37.6137 -37.6137 -37.5664 -37.5664 -37.5543 -37.5543 -37.5258 -37.5258 -37.5059 -37.5059 -37.4864 -37.4864 -17.7845 -17.7845 -17.7250 -17.7250 -10.3362 -10.3362 -10.0767 -10.0767 -10.0473 -10.0473 -9.7864 -9.7864 12.9474 12.9474 13.6498 13.6498 13.7449 13.7449 14.3228 14.3228 14.8473 14.8473 15.2104 15.2104 15.6294 15.6294 15.6705 15.6705 15.7669 15.7669 15.8085 15.8085 15.9763 15.9763 16.0036 16.0036 16.0759 16.0759 16.3309 16.3309 16.4829 16.4829 16.8306 16.8306 16.8927 16.8927 17.1539 17.1539 17.3026 17.3026 17.3576 17.3576 17.8828 17.8828 18.1492 18.1492 18.3335 18.3335 18.6447 18.6447 19.2599 19.2599 19.3954 19.3954 19.9093 19.9093 19.9481 19.9481 20.7675 20.7675 21.0442 21.0442 21.8684 21.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 ( 6708 PWs) bands (ev): -73.6629 -73.6629 -73.6486 -73.6486 -73.6270 -73.6270 -73.6270 -73.6270 -43.4138 -43.4138 -43.3914 -43.3914 -39.3531 -39.3531 -39.3454 -39.3454 -39.3011 -39.3011 -39.2700 -39.2700 -37.7003 -37.7003 -37.6399 -37.6399 -37.6142 -37.6142 -37.5664 -37.5664 -37.5546 -37.5546 -37.5257 -37.5257 -37.5055 -37.5055 -37.4868 -37.4868 -17.7845 -17.7845 -17.7251 -17.7251 -10.3361 -10.3361 -10.0771 -10.0771 -10.0469 -10.0469 -9.7864 -9.7864 13.0811 13.0811 13.2663 13.2663 14.0865 14.0865 14.2122 14.2122 14.9201 14.9201 15.2983 15.2983 15.4622 15.4622 15.7121 15.7121 15.7254 15.7254 15.8190 15.8190 15.8479 15.8479 16.1185 16.1185 16.2255 16.2255 16.2722 16.2722 16.5218 16.5218 16.5832 16.5832 16.9293 16.9293 17.1892 17.1892 17.3097 17.3097 17.4095 17.4095 17.8830 17.8830 18.1948 18.1948 18.3768 18.3768 18.5941 18.5941 19.3149 19.3149 19.3368 19.3368 19.7937 19.7937 19.8887 19.8887 20.7716 20.7716 21.2599 21.2599 21.9585 21.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7634 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.2107 ev ! total energy = -1374.60968260 Ry Harris-Foulkes estimate = -1374.60968260 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -678.54016385 Ry hartree contribution = 392.43350727 Ry xc contribution = -199.11599640 Ry ewald contribution = -889.38644231 Ry smearing contrib. (-TS) = -0.00058730 Ry convergence has been achieved in 13 iterations Writing output data file HfCo2.save init_run : 3.64s CPU 4.01s WALL ( 1 calls) electrons : 147.66s CPU 150.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 3.60s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 127.89s CPU 130.21s WALL ( 13 calls) sum_band : 18.74s CPU 18.87s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.05s WALL ( 14 calls) newd : 0.96s CPU 0.98s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.36s WALL ( 864 calls) cegterg : 122.94s CPU 124.11s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.09s WALL ( 416 calls) addusdens : 0.24s CPU 0.25s WALL ( 13 calls) Called by *egterg: h_psi : 82.91s CPU 83.72s WALL ( 1505 calls) s_psi : 3.46s CPU 3.52s WALL ( 1505 calls) g_psi : 0.15s CPU 0.16s WALL ( 1057 calls) cdiaghg : 24.97s CPU 25.29s WALL ( 1473 calls) cegterg:over : 4.84s CPU 4.82s WALL ( 1057 calls) cegterg:upda : 3.71s CPU 3.78s WALL ( 1057 calls) cegterg:last : 1.63s CPU 1.61s WALL ( 416 calls) cdiaghg:chol : 1.42s CPU 1.52s WALL ( 1473 calls) cdiaghg:inve : 1.16s CPU 1.12s WALL ( 1473 calls) cdiaghg:para : 1.97s CPU 2.00s WALL ( 2946 calls) Called by h_psi: h_psi:vloc : 71.10s CPU 71.79s WALL ( 1505 calls) h_psi:vnl : 11.49s CPU 11.63s WALL ( 1505 calls) add_vuspsi : 6.12s CPU 6.34s WALL ( 1505 calls) General routines calbec : 7.44s CPU 7.39s WALL ( 1921 calls) fft : 0.08s CPU 0.08s WALL ( 262 calls) fftw : 80.95s CPU 81.97s WALL ( 551024 calls) Parallel routines fft_scatter : 24.84s CPU 25.33s WALL ( 551286 calls) PWSCF : 2m36.41s CPU 2m42.91s WALL This run was terminated on: 17:11:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=