Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 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 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 44 12 2501 1165 177 Max 74 45 13 2505 1183 180 Sum 2653 1615 451 90129 42255 6423 bravais-lattice index = 14 lattice parameter (alat) = 10.2824 a.u. unit-cell volume = 768.7097 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.282352 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c 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 1233 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rh 17.00 102.90550 Rh( 1.00) Sr 10.00 87.62000 Sr( 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 =( 1.0000000 ) ( -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 =( -0.2500000 ) ( 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 =( 0.5000000 ) ( -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 =( 0.7500000 ) ( 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: 90129 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42255 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 304, 106) NL pseudopotentials 0.47 Mb ( 152, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.00 Mb ( 566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 304, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.66 Mb ( 204, 2, 106) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 87.98283, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 50.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 1.4 total cpu time spent up to now is 25.4 secs total energy = -1046.20372415 Ry Harris-Foulkes estimate = -1046.50924861 Ry estimated scf accuracy < 0.40039582 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 3.7 total cpu time spent up to now is 38.4 secs total energy = -1045.95268435 Ry Harris-Foulkes estimate = -1046.80353030 Ry estimated scf accuracy < 2.72382693 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 3.2 total cpu time spent up to now is 49.7 secs total energy = -1046.41367923 Ry Harris-Foulkes estimate = -1046.42314779 Ry estimated scf accuracy < 0.03324042 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 2.0 total cpu time spent up to now is 58.3 secs total energy = -1046.41740463 Ry Harris-Foulkes estimate = -1046.41769211 Ry estimated scf accuracy < 0.00083003 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 3.4 total cpu time spent up to now is 70.1 secs total energy = -1046.41765897 Ry Harris-Foulkes estimate = -1046.41767848 Ry estimated scf accuracy < 0.00003786 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.8 secs total energy = -1046.41760472 Ry Harris-Foulkes estimate = -1046.41773082 Ry estimated scf accuracy < 0.00107579 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 2.8 total cpu time spent up to now is 90.6 secs total energy = -1046.41766954 Ry Harris-Foulkes estimate = -1046.41767035 Ry estimated scf accuracy < 0.00000584 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 1.6 total cpu time spent up to now is 98.6 secs total energy = -1046.41767000 Ry Harris-Foulkes estimate = -1046.41767002 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 109.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -62.2647 -62.2647 -62.1991 -62.1991 -62.1991 -62.1991 -62.1991 -62.1991 -32.8778 -32.8778 -32.8523 -32.8523 -32.8523 -32.8523 -32.6932 -32.6932 -29.1845 -29.1845 -29.0792 -29.0792 -28.9761 -28.9761 -28.9761 -28.9761 -28.7562 -28.7562 -28.7562 -28.7562 -28.7369 -28.7369 -28.7369 -28.7369 -18.7056 -18.7056 -18.4971 -18.4971 -1.8015 -1.8015 -1.3232 -1.3232 -0.7254 -0.7254 -0.7254 -0.7254 -0.1781 -0.1781 -0.1781 -0.1781 9.6912 9.6912 11.2261 11.2261 11.5718 11.5718 11.6046 11.6046 11.6046 11.6046 12.4693 12.4693 12.4693 12.4693 12.9985 12.9985 12.9985 12.9985 13.1052 13.1052 14.9908 14.9908 14.9908 14.9908 15.0652 15.0652 15.0652 15.0652 15.1071 15.1071 15.2761 15.2761 15.3115 15.3115 15.3115 15.3115 16.6772 16.6772 16.6772 16.6772 16.9278 16.9278 17.0244 17.0244 17.0244 17.0244 17.2901 17.2901 17.3930 17.3930 17.3930 17.3930 17.8076 17.8076 19.7408 19.7408 19.8645 19.8645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5270 PWs) bands (ev): -62.2615 -62.2615 -62.2024 -62.2024 -62.1991 -62.1991 -62.1991 -62.1991 -32.8737 -32.8737 -32.8520 -32.8520 -32.8466 -32.8466 -32.7011 -32.7011 -29.1738 -29.1738 -29.0730 -29.0730 -28.9772 -28.9772 -28.9635 -28.9635 -28.7732 -28.7732 -28.7630 -28.7630 -28.7435 -28.7435 -28.7400 -28.7400 -18.6948 -18.6948 -18.5076 -18.5076 -1.7854 -1.7854 -1.3765 -1.3765 -0.7384 -0.7384 -0.6621 -0.6621 -0.2119 -0.2119 -0.1618 -0.1618 9.9344 9.9344 11.4430 11.4430 11.6781 11.6781 11.7167 11.7167 11.7333 11.7333 12.5463 12.5463 12.5520 12.5520 12.9008 12.9008 13.0281 13.0281 13.1213 13.1213 14.7280 14.7280 14.7535 14.7535 14.9279 14.9279 14.9604 14.9604 14.9705 14.9705 15.0909 15.0909 15.2373 15.2373 15.2819 15.2819 16.0221 16.0221 16.1175 16.1175 16.5888 16.5888 16.9909 16.9909 17.2889 17.2889 17.3391 17.3391 17.4486 17.4486 17.9628 17.9628 18.0613 18.0613 19.6253 19.6253 19.7030 19.7030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5303 PWs) bands (ev): -62.2537 -62.2537 -62.2104 -62.2104 -62.1992 -62.1992 -62.1992 -62.1992 -32.8685 -32.8685 -32.8515 -32.8515 -32.8283 -32.8283 -32.7206 -32.7206 -29.1550 -29.1550 -29.0484 -29.0484 -28.9822 -28.9822 -28.9312 -28.9312 -28.8180 -28.8180 -28.7927 -28.7927 -28.7477 -28.7477 -28.7420 -28.7420 -18.6687 -18.6687 -18.5331 -18.5331 -1.7468 -1.7468 -1.4807 -1.4807 -0.7619 -0.7619 -0.5399 -0.5399 -0.2785 -0.2785 -0.1318 -0.1318 10.4759 10.4759 11.8470 11.8470 11.9766 11.9766 11.9987 11.9987 12.1059 12.1059 12.7156 12.7156 12.8141 12.8141 12.8265 12.8265 13.2015 13.2015 13.2767 13.2767 14.0298 14.0298 14.2551 14.2551 14.3713 14.3713 14.5311 14.5311 14.5445 14.5445 14.8698 14.8698 15.0373 15.0373 15.0770 15.0770 15.2602 15.2602 15.4219 15.4219 15.5565 15.5565 16.9891 16.9891 17.6205 17.6205 18.0772 18.0772 18.1252 18.1252 18.5131 18.5131 18.6136 18.6136 19.3535 19.3535 19.4220 19.4220 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 0.9374 0.9374 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 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 ( 5252 PWs) bands (ev): -62.2483 -62.2483 -62.2156 -62.2156 -62.1992 -62.1992 -62.1991 -62.1991 -32.8668 -32.8668 -32.8512 -32.8512 -32.8143 -32.8143 -32.7341 -32.7341 -29.1477 -29.1477 -29.0198 -29.0198 -28.9929 -28.9929 -28.9067 -28.9067 -28.8468 -28.8468 -28.8174 -28.8174 -28.7483 -28.7483 -28.7426 -28.7426 -18.6511 -18.6511 -18.5502 -18.5502 -1.7188 -1.7188 -1.5395 -1.5395 -0.7726 -0.7726 -0.4728 -0.4728 -0.3171 -0.3171 -0.1179 -0.1179 10.7557 10.7557 12.0655 12.0655 12.1166 12.1166 12.1181 12.1181 12.5833 12.5833 12.9146 12.9146 13.0927 13.0927 13.1999 13.1999 13.4153 13.4153 13.5985 13.5985 13.6678 13.6678 13.6697 13.6697 13.7374 13.7374 13.7934 13.7934 14.0027 14.0027 14.2059 14.2059 15.0145 15.0145 15.0209 15.0209 15.1907 15.1907 15.3452 15.3452 15.4822 15.4822 16.9895 16.9895 17.9603 17.9603 18.3099 18.3099 18.3302 18.3302 18.8727 18.8727 19.0120 19.0120 19.2207 19.2207 19.2326 19.2326 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 0.9998 0.9998 0.1507 0.1507 0.0000 0.0000 0.0000 0.0000 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 ( 5270 PWs) bands (ev): -62.2615 -62.2615 -62.2024 -62.2024 -62.1992 -62.1992 -62.1991 -62.1991 -32.8737 -32.8737 -32.8520 -32.8520 -32.8466 -32.8466 -32.7011 -32.7011 -29.1738 -29.1738 -29.0730 -29.0730 -28.9772 -28.9772 -28.9635 -28.9635 -28.7732 -28.7732 -28.7630 -28.7630 -28.7435 -28.7435 -28.7400 -28.7400 -18.6948 -18.6948 -18.5076 -18.5076 -1.7854 -1.7854 -1.3765 -1.3765 -0.7384 -0.7384 -0.6621 -0.6621 -0.2119 -0.2119 -0.1618 -0.1618 9.9344 9.9344 11.4430 11.4430 11.6781 11.6781 11.7167 11.7167 11.7333 11.7333 12.5463 12.5463 12.5520 12.5520 12.9008 12.9008 13.0281 13.0281 13.1213 13.1213 14.7280 14.7280 14.7535 14.7535 14.9279 14.9279 14.9604 14.9604 14.9705 14.9705 15.0909 15.0909 15.2373 15.2373 15.2819 15.2819 16.0221 16.0221 16.1175 16.1175 16.5888 16.5888 16.9909 16.9909 17.2889 17.2889 17.3391 17.3391 17.4486 17.4486 17.9628 17.9628 18.0613 18.0613 19.6253 19.6253 19.7030 19.7030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5285 PWs) bands (ev): -62.2604 -62.2604 -62.2036 -62.2036 -62.1992 -62.1992 -62.1992 -62.1992 -32.8722 -32.8722 -32.8525 -32.8525 -32.8440 -32.8440 -32.7039 -32.7039 -29.1692 -29.1692 -29.0733 -29.0733 -28.9681 -28.9681 -28.9677 -28.9677 -28.7756 -28.7756 -28.7651 -28.7651 -28.7481 -28.7481 -28.7421 -28.7421 -18.6910 -18.6910 -18.5113 -18.5113 -1.7799 -1.7799 -1.3927 -1.3927 -0.7079 -0.7079 -0.6819 -0.6819 -0.1997 -0.1997 -0.1751 -0.1751 10.0183 10.0183 11.5240 11.5240 11.6354 11.6354 11.7957 11.7957 11.8127 11.8127 12.5120 12.5120 12.6279 12.6279 12.8221 12.8221 13.0815 13.0815 13.1670 13.1670 14.5656 14.5656 14.8082 14.8082 14.8567 14.8567 14.8836 14.8836 15.0341 15.0341 15.0371 15.0371 15.1108 15.1108 15.2514 15.2514 16.0825 16.0825 16.2288 16.2288 16.2683 16.2683 16.5151 16.5151 17.0011 17.0011 17.4990 17.4990 17.8252 17.8252 18.0999 18.0999 18.1652 18.1652 19.6417 19.6417 19.7158 19.7158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5290 PWs) bands (ev): -62.2537 -62.2537 -62.2103 -62.2103 -62.1992 -62.1992 -62.1992 -62.1992 -32.8673 -32.8673 -32.8524 -32.8524 -32.8288 -32.8288 -32.7204 -32.7204 -29.1504 -29.1504 -29.0600 -29.0600 -28.9726 -28.9726 -28.9380 -28.9380 -28.8132 -28.8132 -28.7805 -28.7805 -28.7578 -28.7578 -28.7448 -28.7448 -18.6689 -18.6689 -18.5328 -18.5328 -1.7489 -1.7489 -1.4760 -1.4760 -0.7385 -0.7385 -0.5807 -0.5807 -0.2536 -0.2536 -0.1425 -0.1425 10.4889 10.4889 11.7681 11.7681 11.9527 11.9527 12.0665 12.0665 12.0923 12.0923 12.6139 12.6139 12.7189 12.7189 12.8466 12.8466 13.2120 13.2120 13.3332 13.3332 14.0639 14.0639 14.2795 14.2795 14.4656 14.4656 14.5686 14.5686 14.7658 14.7658 14.9270 14.9270 15.0324 15.0324 15.0632 15.0632 15.1948 15.1948 15.4313 15.4313 16.0758 16.0758 16.3842 16.3842 16.8596 16.8596 17.8127 17.8127 18.4907 18.4907 18.5523 18.5523 18.8399 18.8399 19.4786 19.4786 19.5444 19.5444 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 0.8825 0.8825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5308 PWs) bands (ev): -62.2462 -62.2462 -62.2179 -62.2179 -62.1993 -62.1993 -62.1992 -62.1992 -32.8649 -32.8649 -32.8520 -32.8520 -32.8096 -32.8096 -32.7393 -32.7393 -29.1394 -29.1394 -29.0291 -29.0291 -28.9861 -28.9861 -28.9026 -28.9026 -28.8522 -28.8522 -28.8079 -28.8079 -28.7616 -28.7616 -28.7450 -28.7450 -18.6445 -18.6445 -18.5568 -18.5568 -1.7149 -1.7149 -1.5498 -1.5498 -0.7678 -0.7678 -0.4727 -0.4727 -0.3214 -0.3214 -0.1119 -0.1119 10.9216 10.9216 12.0774 12.0774 12.1498 12.1498 12.2819 12.2819 12.6104 12.6104 12.7318 12.7318 12.9384 12.9384 13.1170 13.1170 13.3655 13.3655 13.5496 13.5496 13.6621 13.6621 13.7268 13.7268 13.8205 13.8205 13.9403 13.9403 14.1003 14.1003 14.4138 14.4138 14.8894 14.8894 14.9860 14.9860 15.1211 15.1211 15.3396 15.3396 15.5247 15.5247 16.4599 16.4599 17.0544 17.0544 18.2001 18.2001 18.6368 18.6368 19.0939 19.0939 19.1624 19.1624 19.3969 19.3969 19.8217 19.8217 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 0.9998 0.9998 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 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 ( 5315 PWs) bands (ev): -62.2484 -62.2484 -62.2157 -62.2157 -62.1992 -62.1992 -62.1992 -62.1992 -32.8657 -32.8657 -32.8519 -32.8519 -32.8153 -32.8153 -32.7338 -32.7338 -29.1431 -29.1431 -29.0344 -29.0344 -28.9866 -28.9866 -28.9108 -28.9108 -28.8441 -28.8441 -28.7970 -28.7970 -28.7621 -28.7621 -28.7442 -28.7442 -18.6516 -18.6516 -18.5498 -18.5498 -1.7258 -1.7258 -1.5297 -1.5297 -0.7692 -0.7692 -0.4809 -0.4809 -0.3199 -0.3199 -0.1134 -0.1134 10.8107 10.8107 11.9908 11.9908 12.1428 12.1428 12.2205 12.2205 12.4315 12.4315 12.6821 12.6821 12.8984 12.8984 12.9567 12.9567 13.2707 13.2707 13.5358 13.5358 13.6944 13.6944 13.7649 13.7649 13.9282 13.9282 14.2361 14.2361 14.4370 14.4370 14.6302 14.6302 14.9252 14.9252 14.9717 14.9717 15.1379 15.1379 15.4492 15.4492 15.5762 15.5762 16.4669 16.4669 16.8692 16.8692 18.3834 18.3834 18.5193 18.5193 18.9224 18.9224 19.1404 19.1404 19.3530 19.3530 19.5791 19.5791 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 0.6681 0.6681 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 ( 5286 PWs) bands (ev): -62.2566 -62.2566 -62.2074 -62.2074 -62.1992 -62.1992 -62.1992 -62.1992 -32.8695 -32.8695 -32.8520 -32.8520 -32.8357 -32.8357 -32.7132 -32.7132 -29.1593 -29.1593 -29.0623 -29.0623 -28.9779 -28.9779 -28.9450 -28.9450 -28.8024 -28.8024 -28.7684 -28.7684 -28.7561 -28.7561 -28.7425 -28.7425 -18.6784 -18.6784 -18.5236 -18.5236 -1.7623 -1.7623 -1.4431 -1.4431 -0.7493 -0.7493 -0.5892 -0.5892 -0.2536 -0.2536 -0.1417 -0.1417 10.2916 10.2916 11.7687 11.7687 11.7817 11.7817 11.9079 11.9079 11.9600 11.9600 12.6163 12.6163 12.6913 12.6913 12.7640 12.7640 13.0986 13.0986 13.2924 13.2924 14.2205 14.2205 14.4468 14.4468 14.6902 14.6902 14.8217 14.8217 14.8719 14.8719 14.9427 14.9427 15.0379 15.0379 15.0954 15.0954 15.2545 15.2545 16.0073 16.0073 16.3831 16.3831 16.4990 16.4990 16.6533 16.6533 17.8857 17.8857 17.9740 17.9740 18.4665 18.4665 18.6624 18.6624 19.4539 19.4539 19.5266 19.5266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5303 PWs) bands (ev): -62.2537 -62.2537 -62.2103 -62.2103 -62.1992 -62.1992 -62.1992 -62.1992 -32.8685 -32.8685 -32.8515 -32.8515 -32.8283 -32.8283 -32.7206 -32.7206 -29.1550 -29.1550 -29.0484 -29.0484 -28.9822 -28.9822 -28.9312 -28.9312 -28.8180 -28.8180 -28.7927 -28.7927 -28.7477 -28.7477 -28.7420 -28.7420 -18.6687 -18.6687 -18.5331 -18.5331 -1.7468 -1.7468 -1.4807 -1.4807 -0.7619 -0.7619 -0.5399 -0.5399 -0.2785 -0.2785 -0.1318 -0.1318 10.4759 10.4759 11.8470 11.8470 11.9766 11.9766 11.9987 11.9987 12.1059 12.1059 12.7156 12.7156 12.8141 12.8141 12.8265 12.8265 13.2015 13.2015 13.2767 13.2767 14.0298 14.0298 14.2551 14.2551 14.3713 14.3713 14.5311 14.5311 14.5445 14.5445 14.8698 14.8698 15.0373 15.0373 15.0770 15.0770 15.2602 15.2602 15.4219 15.4219 15.5565 15.5565 16.9891 16.9891 17.6205 17.6205 18.0772 18.0772 18.1252 18.1252 18.5131 18.5131 18.6136 18.6136 19.3535 19.3535 19.4220 19.4220 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 0.9374 0.9374 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 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 ( 5290 PWs) bands (ev): -62.2537 -62.2537 -62.2103 -62.2103 -62.1992 -62.1992 -62.1992 -62.1992 -32.8674 -32.8674 -32.8524 -32.8524 -32.8288 -32.8288 -32.7204 -32.7204 -29.1504 -29.1504 -29.0600 -29.0600 -28.9726 -28.9726 -28.9379 -28.9379 -28.8132 -28.8132 -28.7805 -28.7805 -28.7578 -28.7578 -28.7448 -28.7448 -18.6689 -18.6689 -18.5328 -18.5328 -1.7489 -1.7489 -1.4760 -1.4760 -0.7385 -0.7385 -0.5807 -0.5807 -0.2536 -0.2536 -0.1425 -0.1425 10.4889 10.4889 11.7681 11.7681 11.9527 11.9527 12.0665 12.0665 12.0923 12.0923 12.6139 12.6139 12.7189 12.7189 12.8466 12.8466 13.2120 13.2120 13.3333 13.3333 14.0639 14.0639 14.2795 14.2795 14.4656 14.4656 14.5686 14.5686 14.7658 14.7658 14.9270 14.9270 15.0324 15.0324 15.0632 15.0632 15.1948 15.1948 15.4313 15.4313 16.0758 16.0758 16.3842 16.3842 16.8596 16.8596 17.8127 17.8127 18.4907 18.4907 18.5523 18.5523 18.8399 18.8399 19.4786 19.4786 19.5444 19.5444 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 0.8824 0.8824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5293 PWs) bands (ev): -62.2485 -62.2485 -62.2155 -62.2155 -62.1992 -62.1992 -62.1992 -62.1992 -32.8635 -32.8635 -32.8539 -32.8539 -32.8159 -32.8159 -32.7333 -32.7333 -29.1301 -29.1301 -29.0690 -29.0690 -28.9437 -28.9437 -28.9406 -28.9406 -28.8225 -28.8225 -28.8054 -28.8054 -28.7582 -28.7582 -28.7528 -28.7528 -18.6520 -18.6520 -18.5494 -18.5494 -1.7246 -1.7246 -1.5258 -1.5258 -0.6739 -0.6739 -0.6381 -0.6381 -0.2091 -0.2091 -0.1696 -0.1696 10.8373 10.8373 11.7158 11.7158 12.2571 12.2571 12.3246 12.3246 12.3432 12.3432 12.6386 12.6386 12.6797 12.6797 13.0792 13.0792 13.3819 13.3819 13.4651 13.4651 13.6836 13.6836 14.0873 14.0873 14.2748 14.2748 14.2832 14.2832 14.4514 14.4514 14.8596 14.8596 14.8803 14.8803 15.0196 15.0196 15.2079 15.2079 15.4096 15.4096 15.4223 15.4223 15.6376 15.6376 16.8538 16.8538 17.8957 17.8957 18.8612 18.8612 18.9080 18.9080 19.0706 19.0706 19.6576 19.6576 19.7057 19.7057 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 0.9736 0.9736 0.9355 0.9355 0.0000 0.0000 0.0000 0.0000 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 ( 5286 PWs) bands (ev): -62.2402 -62.2402 -62.2238 -62.2238 -62.1992 -62.1992 -62.1992 -62.1992 -32.8611 -32.8611 -32.8542 -32.8542 -32.7952 -32.7952 -32.7539 -32.7539 -29.1179 -29.1179 -29.0564 -29.0564 -28.9563 -28.9563 -28.8994 -28.8994 -28.8574 -28.8574 -28.8165 -28.8165 -28.7728 -28.7728 -28.7503 -28.7503 -18.6260 -18.6260 -18.5751 -18.5751 -1.6911 -1.6911 -1.5867 -1.5867 -0.7293 -0.7293 -0.5431 -0.5431 -0.2622 -0.2622 -0.1265 -0.1265 11.3183 11.3183 11.8633 11.8633 12.3516 12.3516 12.5830 12.5830 12.6419 12.6419 12.7879 12.7879 12.9026 12.9026 13.1599 13.1599 13.2280 13.2280 13.5797 13.5797 13.7142 13.7142 13.8022 13.8022 13.9210 13.9210 13.9337 13.9337 14.0343 14.0343 14.3297 14.3297 14.7206 14.7206 14.8103 14.8103 15.0499 15.0499 15.2442 15.2442 15.3183 15.3183 15.6641 15.6641 16.9083 16.9083 17.7383 17.7383 18.9486 18.9486 19.3582 19.3582 19.6715 19.6715 19.7641 19.7641 19.8386 19.8386 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 k = 0.0000 0.3849-0.5443 ( 5330 PWs) bands (ev): -62.2403 -62.2403 -62.2239 -62.2239 -62.1993 -62.1993 -62.1992 -62.1992 -32.8622 -32.8622 -32.8530 -32.8530 -32.7950 -32.7950 -32.7541 -32.7541 -29.1268 -29.1268 -29.0283 -29.0283 -28.9851 -28.9851 -28.8853 -28.8853 -28.8665 -28.8665 -28.8040 -28.8040 -28.7843 -28.7843 -28.7471 -28.7471 -18.6258 -18.6258 -18.5753 -18.5753 -1.6973 -1.6973 -1.5830 -1.5830 -0.7674 -0.7674 -0.4472 -0.4472 -0.3417 -0.3417 -0.1005 -0.1005 11.2903 11.2903 12.1472 12.1472 12.3816 12.3816 12.5282 12.5282 12.7399 12.7399 12.7644 12.7644 12.8463 12.8463 12.9062 12.9062 13.1254 13.1254 13.3110 13.3110 13.4420 13.4420 13.5834 13.5834 14.0114 14.0114 14.1755 14.1755 14.4152 14.4152 14.6087 14.6087 14.7448 14.7448 14.8355 14.8355 14.9442 14.9442 15.0486 15.0486 15.4625 15.4625 15.8641 15.8641 16.5662 16.5662 18.1175 18.1175 18.8005 18.8005 19.3872 19.3872 19.5037 19.5037 19.5453 19.5453 20.5181 20.5181 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 0.4297 0.4297 0.0000 0.0000 0.0000 0.0000 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 ( 5315 PWs) bands (ev): -62.2484 -62.2484 -62.2156 -62.2156 -62.1993 -62.1993 -62.1992 -62.1992 -32.8657 -32.8657 -32.8519 -32.8519 -32.8153 -32.8153 -32.7338 -32.7338 -29.1431 -29.1431 -29.0344 -29.0344 -28.9866 -28.9866 -28.9108 -28.9108 -28.8441 -28.8441 -28.7969 -28.7969 -28.7622 -28.7622 -28.7442 -28.7442 -18.6516 -18.6516 -18.5498 -18.5498 -1.7258 -1.7258 -1.5297 -1.5297 -0.7692 -0.7692 -0.4809 -0.4809 -0.3199 -0.3199 -0.1134 -0.1134 10.8107 10.8107 11.9908 11.9908 12.1428 12.1428 12.2205 12.2205 12.4315 12.4315 12.6822 12.6822 12.8984 12.8984 12.9567 12.9567 13.2707 13.2707 13.5358 13.5358 13.6944 13.6944 13.7649 13.7649 13.9282 13.9282 14.2361 14.2361 14.4370 14.4370 14.6302 14.6302 14.9252 14.9252 14.9717 14.9717 15.1379 15.1379 15.4492 15.4492 15.5762 15.5762 16.4669 16.4669 16.8692 16.8692 18.3834 18.3834 18.5193 18.5193 18.9224 18.9224 19.1404 19.1404 19.3530 19.3530 19.5791 19.5791 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 0.6680 0.6680 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 ( 5252 PWs) bands (ev): -62.2483 -62.2483 -62.2156 -62.2156 -62.1992 -62.1992 -62.1992 -62.1992 -32.8668 -32.8668 -32.8513 -32.8513 -32.8143 -32.8143 -32.7342 -32.7342 -29.1477 -29.1477 -29.0198 -29.0198 -28.9928 -28.9928 -28.9067 -28.9067 -28.8468 -28.8468 -28.8173 -28.8173 -28.7483 -28.7483 -28.7426 -28.7426 -18.6511 -18.6511 -18.5502 -18.5502 -1.7188 -1.7188 -1.5395 -1.5395 -0.7726 -0.7726 -0.4728 -0.4728 -0.3171 -0.3171 -0.1179 -0.1179 10.7557 10.7557 12.0655 12.0655 12.1166 12.1166 12.1181 12.1181 12.5833 12.5833 12.9146 12.9146 13.0927 13.0927 13.1999 13.1999 13.4153 13.4153 13.5985 13.5985 13.6678 13.6678 13.6697 13.6697 13.7374 13.7374 13.7934 13.7934 14.0027 14.0027 14.2059 14.2059 15.0145 15.0145 15.0209 15.0209 15.1907 15.1907 15.3452 15.3452 15.4822 15.4822 16.9895 16.9895 17.9603 17.9603 18.3099 18.3099 18.3302 18.3302 18.8727 18.8727 19.0120 19.0120 19.2207 19.2207 19.2326 19.2326 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 0.9998 0.9998 0.1507 0.1507 0.0000 0.0000 0.0000 0.0000 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 ( 5308 PWs) bands (ev): -62.2462 -62.2462 -62.2178 -62.2178 -62.1993 -62.1993 -62.1992 -62.1992 -32.8649 -32.8649 -32.8520 -32.8520 -32.8096 -32.8096 -32.7394 -32.7394 -29.1394 -29.1394 -29.0291 -29.0291 -28.9860 -28.9860 -28.9026 -28.9026 -28.8522 -28.8522 -28.8079 -28.8079 -28.7616 -28.7616 -28.7450 -28.7450 -18.6445 -18.6445 -18.5568 -18.5568 -1.7149 -1.7149 -1.5498 -1.5498 -0.7678 -0.7678 -0.4727 -0.4727 -0.3214 -0.3214 -0.1119 -0.1119 10.9216 10.9216 12.0774 12.0774 12.1498 12.1498 12.2818 12.2818 12.6104 12.6104 12.7318 12.7318 12.9384 12.9384 13.1170 13.1170 13.3655 13.3655 13.5496 13.5496 13.6621 13.6621 13.7268 13.7268 13.8205 13.8205 13.9403 13.9403 14.1003 14.1003 14.4138 14.4138 14.8894 14.8894 14.9860 14.9860 15.1211 15.1211 15.3396 15.3396 15.5247 15.5247 16.4599 16.4599 17.0544 17.0544 18.2001 18.2001 18.6368 18.6368 19.0939 19.0939 19.1624 19.1624 19.3969 19.3969 19.8217 19.8217 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 0.9998 0.9998 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 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 ( 5286 PWs) bands (ev): -62.2402 -62.2402 -62.2238 -62.2238 -62.1992 -62.1992 -62.1992 -62.1992 -32.8611 -32.8611 -32.8542 -32.8542 -32.7952 -32.7952 -32.7539 -32.7539 -29.1179 -29.1179 -29.0564 -29.0564 -28.9563 -28.9563 -28.8994 -28.8994 -28.8574 -28.8574 -28.8165 -28.8165 -28.7728 -28.7728 -28.7503 -28.7503 -18.6260 -18.6260 -18.5751 -18.5751 -1.6911 -1.6911 -1.5867 -1.5867 -0.7293 -0.7293 -0.5431 -0.5431 -0.2622 -0.2622 -0.1265 -0.1265 11.3183 11.3183 11.8633 11.8633 12.3516 12.3516 12.5830 12.5830 12.6419 12.6419 12.7879 12.7879 12.9026 12.9026 13.1599 13.1599 13.2280 13.2280 13.5797 13.5797 13.7142 13.7142 13.8022 13.8022 13.9210 13.9210 13.9337 13.9337 14.0343 14.0343 14.3297 14.3297 14.7206 14.7206 14.8103 14.8103 15.0499 15.0499 15.2442 15.2442 15.3183 15.3183 15.6641 15.6641 16.9083 16.9083 17.7383 17.7383 18.9486 18.9486 19.3582 19.3582 19.6715 19.6715 19.7641 19.7641 19.8386 19.8386 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 k = 0.0000-0.5774-0.4082 ( 5346 PWs) bands (ev): -62.2321 -62.2321 -62.2320 -62.2320 -62.1993 -62.1993 -62.1993 -62.1993 -32.8574 -32.8574 -32.8574 -32.8574 -32.7745 -32.7745 -32.7744 -32.7744 -29.0887 -29.0887 -29.0887 -29.0887 -28.9164 -28.9164 -28.9164 -28.9164 -28.8495 -28.8495 -28.8495 -28.8495 -28.7600 -28.7600 -28.7599 -28.7599 -18.6005 -18.6005 -18.6005 -18.6005 -1.6422 -1.6422 -1.6422 -1.6422 -0.6464 -0.6464 -0.6464 -0.6464 -0.1814 -0.1814 -0.1814 -0.1814 11.6357 11.6357 11.6357 11.6357 12.5887 12.5887 12.5887 12.5887 12.7702 12.7702 12.7703 12.7703 13.0886 13.0886 13.0886 13.0886 13.6567 13.6567 13.6567 13.6567 13.7823 13.7823 13.7823 13.7823 13.8635 13.8635 13.8635 13.8635 13.9023 13.9023 13.9023 13.9023 14.4569 14.4569 14.4569 14.4569 15.1418 15.1418 15.1418 15.1418 15.3167 15.3167 15.3167 15.3167 17.3944 17.3944 17.3944 17.3944 19.1730 19.1730 19.1730 19.1730 19.9010 19.9010 19.9010 19.9010 20.4399 20.4399 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 k = 0.1667 0.2887-0.2041 ( 5290 PWs) bands (ev): -62.2537 -62.2537 -62.2103 -62.2103 -62.1992 -62.1992 -62.1992 -62.1992 -32.8674 -32.8674 -32.8524 -32.8524 -32.8288 -32.8288 -32.7204 -32.7204 -29.1504 -29.1504 -29.0600 -29.0600 -28.9726 -28.9726 -28.9380 -28.9380 -28.8132 -28.8132 -28.7805 -28.7805 -28.7578 -28.7578 -28.7448 -28.7448 -18.6689 -18.6689 -18.5328 -18.5328 -1.7489 -1.7489 -1.4760 -1.4760 -0.7385 -0.7385 -0.5807 -0.5807 -0.2536 -0.2536 -0.1425 -0.1425 10.4889 10.4889 11.7681 11.7681 11.9527 11.9527 12.0665 12.0665 12.0923 12.0923 12.6139 12.6139 12.7189 12.7189 12.8466 12.8466 13.2120 13.2120 13.3332 13.3332 14.0639 14.0639 14.2795 14.2795 14.4656 14.4656 14.5686 14.5686 14.7658 14.7658 14.9270 14.9270 15.0324 15.0324 15.0632 15.0632 15.1948 15.1948 15.4313 15.4313 16.0758 16.0758 16.3842 16.3842 16.8596 16.8596 17.8127 17.8127 18.4907 18.4907 18.5523 18.5523 18.8399 18.8399 19.4786 19.4786 19.5444 19.5444 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 0.8825 0.8825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5286 PWs) bands (ev): -62.2566 -62.2566 -62.2074 -62.2074 -62.1992 -62.1992 -62.1992 -62.1992 -32.8695 -32.8695 -32.8520 -32.8520 -32.8357 -32.8357 -32.7132 -32.7132 -29.1593 -29.1593 -29.0623 -29.0623 -28.9779 -28.9779 -28.9450 -28.9450 -28.8024 -28.8024 -28.7684 -28.7684 -28.7561 -28.7561 -28.7425 -28.7425 -18.6784 -18.6784 -18.5236 -18.5236 -1.7623 -1.7623 -1.4431 -1.4431 -0.7493 -0.7493 -0.5892 -0.5892 -0.2536 -0.2536 -0.1417 -0.1417 10.2916 10.2916 11.7687 11.7687 11.7817 11.7817 11.9079 11.9079 11.9600 11.9600 12.6163 12.6163 12.6913 12.6913 12.7640 12.7640 13.0986 13.0986 13.2924 13.2924 14.2205 14.2205 14.4468 14.4468 14.6902 14.6902 14.8217 14.8217 14.8719 14.8719 14.9427 14.9427 15.0379 15.0379 15.0954 15.0954 15.2545 15.2545 16.0073 16.0073 16.3831 16.3831 16.4990 16.4990 16.6533 16.6533 17.8857 17.8857 17.9740 17.9740 18.4665 18.4665 18.6624 18.6624 19.4539 19.4539 19.5266 19.5266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5287 PWs) bands (ev): -62.2462 -62.2462 -62.2178 -62.2178 -62.1992 -62.1992 -62.1992 -62.1992 -32.8638 -32.8638 -32.8528 -32.8528 -32.8103 -32.8103 -32.7390 -32.7390 -29.1337 -29.1337 -29.0464 -29.0464 -28.9744 -28.9744 -28.9095 -28.9095 -28.8468 -28.8468 -28.7901 -28.7901 -28.7764 -28.7764 -28.7467 -28.7467 -18.6448 -18.6448 -18.5564 -18.5564 -1.7183 -1.7183 -1.5437 -1.5437 -0.7528 -0.7528 -0.5114 -0.5114 -0.2949 -0.2949 -0.1178 -0.1178 10.9773 10.9773 11.9018 11.9018 12.2466 12.2466 12.3013 12.3013 12.4826 12.4826 12.7249 12.7249 12.7944 12.7944 13.0457 13.0457 13.2398 13.2398 13.5461 13.5461 13.6840 13.6840 13.7621 13.7621 13.9460 13.9460 14.2453 14.2453 14.4753 14.4753 14.6728 14.6728 14.7744 14.7744 14.9698 14.9698 15.0784 15.0784 15.3669 15.3669 15.4847 15.4847 16.1893 16.1893 16.6759 16.6759 17.7874 17.7874 18.9981 18.9981 19.0132 19.0132 19.4327 19.4327 19.4919 19.4919 19.6270 19.6270 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 0.9988 0.9988 0.1290 0.1290 0.0000 0.0000 0.0000 0.0000 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 ( 5292 PWs) bands (ev): -62.2402 -62.2402 -62.2239 -62.2239 -62.1992 -62.1992 -62.1992 -62.1992 -32.8622 -32.8622 -32.8530 -32.8530 -32.7950 -32.7950 -32.7541 -32.7541 -29.1268 -29.1268 -29.0280 -29.0280 -28.9853 -28.9853 -28.8853 -28.8853 -28.8665 -28.8665 -28.8040 -28.8040 -28.7840 -28.7840 -28.7472 -28.7472 -18.6257 -18.6257 -18.5753 -18.5753 -1.6969 -1.6969 -1.5834 -1.5834 -0.7671 -0.7671 -0.4486 -0.4486 -0.3402 -0.3402 -0.1008 -0.1008 11.3050 11.3050 12.1430 12.1430 12.2949 12.2949 12.5422 12.5422 12.6105 12.6105 12.7675 12.7675 12.8632 12.8632 13.0490 13.0490 13.1703 13.1703 13.3927 13.3927 13.5386 13.5386 13.7838 13.7838 13.8509 13.8509 13.9645 13.9645 14.2853 14.2853 14.5544 14.5544 14.6531 14.6531 14.9033 14.9033 14.9581 14.9581 15.0971 15.0971 15.4662 15.4662 16.0071 16.0071 16.7576 16.7576 17.7113 17.7113 19.1136 19.1136 19.2074 19.2074 19.4632 19.4632 19.5716 19.5716 20.5976 20.5976 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 0.3662 0.3662 0.0000 0.0000 0.0000 0.0000 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 ( 5308 PWs) bands (ev): -62.2462 -62.2462 -62.2178 -62.2178 -62.1993 -62.1993 -62.1992 -62.1992 -32.8649 -32.8649 -32.8520 -32.8520 -32.8096 -32.8096 -32.7394 -32.7394 -29.1394 -29.1394 -29.0291 -29.0291 -28.9860 -28.9860 -28.9026 -28.9026 -28.8522 -28.8522 -28.8079 -28.8079 -28.7616 -28.7616 -28.7450 -28.7450 -18.6445 -18.6445 -18.5568 -18.5568 -1.7149 -1.7149 -1.5498 -1.5498 -0.7678 -0.7678 -0.4727 -0.4727 -0.3214 -0.3214 -0.1119 -0.1119 10.9216 10.9216 12.0774 12.0774 12.1498 12.1498 12.2818 12.2818 12.6104 12.6104 12.7318 12.7318 12.9384 12.9384 13.1170 13.1170 13.3655 13.3655 13.5496 13.5496 13.6621 13.6621 13.7268 13.7268 13.8205 13.8205 13.9403 13.9403 14.1003 14.1003 14.4138 14.4138 14.8894 14.8894 14.9860 14.9860 15.1211 15.1211 15.3396 15.3396 15.5247 15.5247 16.4599 16.4599 17.0544 17.0544 18.2000 18.2000 18.6368 18.6368 19.0939 19.0939 19.1624 19.1624 19.3969 19.3969 19.8217 19.8217 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 0.9998 0.9998 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 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 ( 5315 PWs) bands (ev): -62.2484 -62.2484 -62.2156 -62.2156 -62.1993 -62.1993 -62.1992 -62.1992 -32.8657 -32.8657 -32.8519 -32.8519 -32.8153 -32.8153 -32.7338 -32.7338 -29.1431 -29.1431 -29.0344 -29.0344 -28.9866 -28.9866 -28.9108 -28.9108 -28.8441 -28.8441 -28.7969 -28.7969 -28.7621 -28.7621 -28.7442 -28.7442 -18.6516 -18.6516 -18.5498 -18.5498 -1.7258 -1.7258 -1.5297 -1.5297 -0.7692 -0.7692 -0.4809 -0.4809 -0.3199 -0.3199 -0.1134 -0.1134 10.8107 10.8107 11.9908 11.9908 12.1428 12.1428 12.2205 12.2205 12.4315 12.4315 12.6822 12.6822 12.8984 12.8984 12.9567 12.9567 13.2707 13.2707 13.5358 13.5358 13.6945 13.6945 13.7649 13.7649 13.9282 13.9282 14.2361 14.2361 14.4370 14.4370 14.6302 14.6302 14.9252 14.9252 14.9717 14.9717 15.1379 15.1379 15.4492 15.4492 15.5762 15.5762 16.4669 16.4669 16.8692 16.8692 18.3834 18.3834 18.5193 18.5193 18.9224 18.9224 19.1404 19.1404 19.3530 19.3530 19.5791 19.5791 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 0.6680 0.6680 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 ( 5287 PWs) bands (ev): -62.2462 -62.2462 -62.2178 -62.2178 -62.1992 -62.1992 -62.1992 -62.1992 -32.8638 -32.8638 -32.8528 -32.8528 -32.8102 -32.8102 -32.7390 -32.7390 -29.1337 -29.1337 -29.0464 -29.0464 -28.9744 -28.9744 -28.9095 -28.9095 -28.8468 -28.8468 -28.7901 -28.7901 -28.7764 -28.7764 -28.7467 -28.7467 -18.6448 -18.6448 -18.5564 -18.5564 -1.7183 -1.7183 -1.5437 -1.5437 -0.7528 -0.7528 -0.5114 -0.5114 -0.2949 -0.2949 -0.1178 -0.1178 10.9773 10.9773 11.9018 11.9018 12.2466 12.2466 12.3013 12.3013 12.4826 12.4826 12.7249 12.7249 12.7944 12.7944 13.0457 13.0457 13.2398 13.2398 13.5461 13.5461 13.6840 13.6840 13.7621 13.7621 13.9460 13.9460 14.2453 14.2453 14.4753 14.4753 14.6728 14.6728 14.7744 14.7744 14.9698 14.9698 15.0784 15.0784 15.3669 15.3669 15.4847 15.4847 16.1893 16.1893 16.6759 16.6759 17.7874 17.7874 18.9981 18.9981 19.0132 19.0132 19.4327 19.4327 19.4919 19.4919 19.6270 19.6270 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 0.9988 0.9988 0.1290 0.1290 0.0000 0.0000 0.0000 0.0000 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 ( 5286 PWs) bands (ev): -62.2402 -62.2402 -62.2238 -62.2238 -62.1992 -62.1992 -62.1992 -62.1992 -32.8611 -32.8611 -32.8542 -32.8542 -32.7952 -32.7952 -32.7539 -32.7539 -29.1179 -29.1179 -29.0564 -29.0564 -28.9563 -28.9563 -28.8994 -28.8994 -28.8574 -28.8574 -28.8165 -28.8165 -28.7728 -28.7728 -28.7503 -28.7503 -18.6260 -18.6260 -18.5751 -18.5751 -1.6911 -1.6911 -1.5867 -1.5867 -0.7293 -0.7293 -0.5431 -0.5431 -0.2622 -0.2622 -0.1265 -0.1265 11.3183 11.3183 11.8633 11.8633 12.3516 12.3516 12.5830 12.5830 12.6419 12.6419 12.7879 12.7879 12.9026 12.9026 13.1599 13.1599 13.2280 13.2280 13.5797 13.5797 13.7142 13.7142 13.8022 13.8022 13.9210 13.9210 13.9337 13.9337 14.0343 14.0343 14.3297 14.3297 14.7206 14.7206 14.8103 14.8103 15.0499 15.0499 15.2442 15.2442 15.3183 15.3183 15.6641 15.6641 16.9084 16.9084 17.7383 17.7383 18.9486 18.9486 19.3582 19.3582 19.6715 19.6715 19.7641 19.7641 19.8386 19.8386 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 k = 0.1667-0.6736-0.2722 ( 5296 PWs) bands (ev): -62.2320 -62.2320 -62.2320 -62.2320 -62.1992 -62.1992 -62.1992 -62.1992 -32.8601 -32.8601 -32.8544 -32.8544 -32.7764 -32.7764 -32.7727 -32.7727 -29.1153 -29.1153 -29.0456 -29.0456 -28.9661 -28.9661 -28.8814 -28.8814 -28.8689 -28.8689 -28.8179 -28.8179 -28.7839 -28.7839 -28.7497 -28.7497 -18.6005 -18.6005 -18.6004 -18.6004 -1.6759 -1.6759 -1.6111 -1.6111 -0.7485 -0.7485 -0.4980 -0.4980 -0.2950 -0.2950 -0.1088 -0.1088 11.7574 11.7574 11.7749 11.7749 12.4570 12.4570 12.4884 12.4884 12.6766 12.6766 12.7218 12.7218 12.9609 12.9609 13.0451 13.0451 13.4089 13.4089 13.4800 13.4800 13.6590 13.6590 13.7049 13.7049 13.9066 13.9066 13.9708 13.9708 14.1072 14.1072 14.1864 14.1864 14.6415 14.6415 14.7302 14.7302 14.9393 14.9393 15.0101 15.0101 15.5425 15.5425 15.5898 15.5898 17.1700 17.1700 17.1808 17.1808 19.2763 19.2763 19.2989 19.2989 19.6819 19.6819 19.6983 19.6983 20.7358 20.7363 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 0.0021 0.0021 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 k = 0.1667-0.6736-0.0680 ( 5292 PWs) bands (ev): -62.2402 -62.2402 -62.2239 -62.2239 -62.1992 -62.1992 -62.1992 -62.1992 -32.8622 -32.8622 -32.8530 -32.8530 -32.7950 -32.7950 -32.7541 -32.7541 -29.1268 -29.1268 -29.0280 -29.0280 -28.9853 -28.9853 -28.8853 -28.8853 -28.8665 -28.8665 -28.8040 -28.8040 -28.7840 -28.7840 -28.7472 -28.7472 -18.6257 -18.6257 -18.5753 -18.5753 -1.6969 -1.6969 -1.5834 -1.5834 -0.7671 -0.7671 -0.4486 -0.4486 -0.3402 -0.3402 -0.1008 -0.1008 11.3050 11.3050 12.1430 12.1430 12.2949 12.2949 12.5422 12.5422 12.6105 12.6105 12.7675 12.7675 12.8632 12.8632 13.0490 13.0490 13.1703 13.1703 13.3927 13.3927 13.5386 13.5386 13.7838 13.7838 13.8509 13.8509 13.9645 13.9645 14.2853 14.2853 14.5544 14.5544 14.6531 14.6531 14.9033 14.9033 14.9581 14.9581 15.0971 15.0971 15.4662 15.4662 16.0071 16.0071 16.7576 16.7576 17.7113 17.7113 19.1136 19.1136 19.2074 19.2074 19.4632 19.4632 19.5716 19.5716 20.5976 20.5976 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 0.3662 0.3662 0.0000 0.0000 0.0000 0.0000 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 ( 5330 PWs) bands (ev): -62.2403 -62.2403 -62.2239 -62.2239 -62.1993 -62.1993 -62.1992 -62.1992 -32.8622 -32.8622 -32.8530 -32.8530 -32.7950 -32.7950 -32.7541 -32.7541 -29.1268 -29.1268 -29.0283 -29.0283 -28.9851 -28.9851 -28.8853 -28.8853 -28.8665 -28.8665 -28.8040 -28.8040 -28.7843 -28.7843 -28.7471 -28.7471 -18.6258 -18.6258 -18.5753 -18.5753 -1.6973 -1.6973 -1.5830 -1.5830 -0.7674 -0.7674 -0.4472 -0.4472 -0.3417 -0.3417 -0.1005 -0.1005 11.2903 11.2903 12.1472 12.1472 12.3816 12.3816 12.5282 12.5282 12.7399 12.7399 12.7644 12.7644 12.8463 12.8463 12.9062 12.9062 13.1254 13.1254 13.3110 13.3110 13.4420 13.4420 13.5834 13.5834 14.0113 14.0113 14.1755 14.1755 14.4152 14.4152 14.6087 14.6087 14.7448 14.7448 14.8355 14.8355 14.9442 14.9442 15.0486 15.0486 15.4625 15.4625 15.8641 15.8641 16.5662 16.5662 18.1175 18.1175 18.8005 18.8005 19.3872 19.3872 19.5037 19.5037 19.5453 19.5453 20.5181 20.5181 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 0.4297 0.4297 0.0000 0.0000 0.0000 0.0000 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 ( 5292 PWs) bands (ev): -62.2402 -62.2402 -62.2238 -62.2238 -62.1992 -62.1992 -62.1992 -62.1992 -32.8622 -32.8622 -32.8530 -32.8530 -32.7950 -32.7950 -32.7541 -32.7541 -29.1268 -29.1268 -29.0280 -29.0280 -28.9853 -28.9853 -28.8853 -28.8853 -28.8665 -28.8665 -28.8040 -28.8040 -28.7840 -28.7840 -28.7472 -28.7472 -18.6257 -18.6257 -18.5753 -18.5753 -1.6969 -1.6969 -1.5834 -1.5834 -0.7671 -0.7671 -0.4486 -0.4486 -0.3402 -0.3402 -0.1008 -0.1008 11.3050 11.3050 12.1430 12.1430 12.2949 12.2949 12.5422 12.5422 12.6105 12.6105 12.7675 12.7675 12.8632 12.8632 13.0490 13.0490 13.1703 13.1703 13.3927 13.3927 13.5386 13.5386 13.7838 13.7838 13.8509 13.8509 13.9645 13.9645 14.2853 14.2853 14.5544 14.5544 14.6531 14.6531 14.9033 14.9033 14.9581 14.9581 15.0971 15.0971 15.4662 15.4662 16.0071 16.0071 16.7576 16.7576 17.7113 17.7113 19.1136 19.1136 19.2074 19.2074 19.4632 19.4632 19.5716 19.5716 20.5976 20.5976 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 0.3662 0.3662 0.0000 0.0000 0.0000 0.0000 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 15.4587 ev ! total energy = -1046.41767003 Ry Harris-Foulkes estimate = -1046.41767003 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -406.37154422 Ry hartree contribution = 249.16614742 Ry xc contribution = -155.73691385 Ry ewald contribution = -733.47476199 Ry smearing contrib. (-TS) = -0.00059739 Ry convergence has been achieved in 9 iterations Writing output data file SrRh2.save init_run : 3.08s CPU 3.15s WALL ( 1 calls) electrons : 103.45s CPU 104.58s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 2.81s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 88.36s CPU 89.35s WALL ( 10 calls) sum_band : 14.06s CPU 14.16s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 1.00s CPU 1.03s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.22s WALL ( 672 calls) cegterg : 85.45s CPU 86.26s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.32s WALL ( 320 calls) addusdens : 0.63s CPU 0.63s WALL ( 10 calls) Called by *egterg: h_psi : 54.42s CPU 55.00s WALL ( 1278 calls) s_psi : 3.98s CPU 3.97s WALL ( 1278 calls) g_psi : 0.10s CPU 0.10s WALL ( 926 calls) cdiaghg : 20.09s CPU 20.40s WALL ( 1214 calls) cegterg:over : 3.35s CPU 3.31s WALL ( 926 calls) cegterg:upda : 2.42s CPU 2.40s WALL ( 926 calls) cegterg:last : 0.97s CPU 0.98s WALL ( 320 calls) cdiaghg:chol : 1.16s CPU 1.21s WALL ( 1214 calls) cdiaghg:inve : 0.80s CPU 0.91s WALL ( 1214 calls) cdiaghg:para : 1.74s CPU 1.63s WALL ( 2428 calls) Called by h_psi: h_psi:vloc : 46.13s CPU 46.71s WALL ( 1278 calls) h_psi:vnl : 8.14s CPU 8.11s WALL ( 1278 calls) add_vuspsi : 4.52s CPU 4.51s WALL ( 1278 calls) General routines calbec : 4.96s CPU 4.97s WALL ( 1598 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 51.42s CPU 52.22s WALL ( 422700 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 15.40s CPU 15.86s WALL ( 423084 calls) PWSCF : 1m51.73s CPU 1m58.25s WALL This run was terminated on: 21:10:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=