Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:25: 7 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 60 38 11 1831 952 152 Max 61 39 12 1833 969 154 Sum 2161 1393 421 65955 34621 5521 bravais-lattice index = 14 lattice parameter (alat) = 10.0819 a.u. unit-cell volume = 724.6266 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 10.081916 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Hf 12.00 178.49000 Hf( 1.00) Mo 14.00 95.94000 Mo( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 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: 65955 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 34621 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 256, 96) NL pseudopotentials 0.40 Mb ( 128, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1832) G-vector shells 0.00 Mb ( 478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 256, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.60 Mb ( 204, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 79.99279, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 42.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 12.7 secs total energy = -808.15891907 Ry Harris-Foulkes estimate = -808.84892224 Ry estimated scf accuracy < 0.87449296 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.6 total cpu time spent up to now is 25.4 secs total energy = -807.22147528 Ry Harris-Foulkes estimate = -809.92225502 Ry estimated scf accuracy < 10.38029265 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.7 total cpu time spent up to now is 38.0 secs total energy = -808.65727503 Ry Harris-Foulkes estimate = -808.68376606 Ry estimated scf accuracy < 0.10998921 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.2 secs total energy = -808.66476774 Ry Harris-Foulkes estimate = -808.66709340 Ry estimated scf accuracy < 0.00676405 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-06, avg # of iterations = 5.3 total cpu time spent up to now is 57.7 secs total energy = -808.66694294 Ry Harris-Foulkes estimate = -808.66719981 Ry estimated scf accuracy < 0.00084181 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.2 total cpu time spent up to now is 65.4 secs total energy = -808.66703896 Ry Harris-Foulkes estimate = -808.66706765 Ry estimated scf accuracy < 0.00006085 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 3.9 total cpu time spent up to now is 74.6 secs total energy = -808.66704815 Ry Harris-Foulkes estimate = -808.66708242 Ry estimated scf accuracy < 0.00016827 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 82.3 secs total energy = -808.66706405 Ry Harris-Foulkes estimate = -808.66706439 Ry estimated scf accuracy < 0.00000057 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-10, avg # of iterations = 4.2 total cpu time spent up to now is 93.3 secs total energy = -808.66706438 Ry Harris-Foulkes estimate = -808.66706443 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 2.2 total cpu time spent up to now is 100.0 secs total energy = -808.66706439 Ry Harris-Foulkes estimate = -808.66706440 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 4.0 total cpu time spent up to now is 109.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -43.3285 -43.3285 -43.2983 -43.2983 -42.6136 -42.6136 -42.3223 -42.3223 -42.3223 -42.3223 -42.3223 -42.3223 -18.6622 -18.6622 -18.4185 -18.4185 -18.4185 -18.4185 -17.9860 -17.9860 -17.6718 -17.6718 -17.5081 -17.5081 -16.2259 -16.2259 -16.0939 -16.0939 -16.0938 -16.0938 -15.9901 -15.9901 -15.4305 -15.4305 -15.4305 -15.4305 -15.1466 -15.1466 -15.1466 -15.1466 -10.0022 -10.0022 -10.0022 -10.0022 -9.7749 -9.7749 -9.7749 -9.7749 11.2469 11.2469 12.5512 12.5512 14.1444 14.1444 14.1540 14.1540 14.1540 14.1540 14.9809 14.9809 15.3042 15.3042 15.3042 15.3042 15.6158 15.6158 15.6158 15.6158 17.7385 17.7385 17.7385 17.7385 18.3411 18.3411 18.5817 18.5817 18.5818 18.5818 18.9434 18.9434 18.9434 18.9434 19.1477 19.1477 19.5871 19.5871 19.5871 19.5871 19.8770 19.8770 19.8770 19.8770 20.0035 20.0035 21.1067 21.1067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4345 PWs) bands (ev): -43.3266 -43.3266 -43.2997 -43.2997 -42.6002 -42.6002 -42.3378 -42.3378 -42.3230 -42.3230 -42.3229 -42.3229 -18.6248 -18.6248 -18.4144 -18.4144 -18.3956 -18.3956 -17.9888 -17.9888 -17.6708 -17.6708 -17.5264 -17.5264 -16.2206 -16.2206 -16.0845 -16.0845 -16.0534 -16.0534 -15.9847 -15.9847 -15.4707 -15.4707 -15.4354 -15.4354 -15.2247 -15.2247 -15.1581 -15.1581 -10.0033 -10.0033 -9.9853 -9.9853 -9.7950 -9.7950 -9.7727 -9.7727 11.5723 11.5723 12.7857 12.7857 14.2357 14.2357 14.3124 14.3124 14.3251 14.3251 14.8776 14.8776 15.2458 15.2458 15.3829 15.3829 15.7375 15.7375 15.7450 15.7450 17.6245 17.6245 17.6528 17.6528 17.8656 17.8656 18.1090 18.1090 18.2168 18.2168 18.9899 18.9899 19.0082 19.0082 19.2117 19.2117 19.5396 19.5396 19.5825 19.5825 19.8440 19.8440 20.0400 20.0400 20.0885 20.0885 20.2295 20.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2965 0.2965 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 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 4323 PWs) bands (ev): -43.3221 -43.3221 -43.3030 -43.3030 -42.5672 -42.5672 -42.3737 -42.3737 -42.3227 -42.3227 -42.3227 -42.3227 -18.5569 -18.5569 -18.4057 -18.4057 -18.3238 -18.3238 -18.0084 -18.0084 -17.6645 -17.6645 -17.5677 -17.5677 -16.2256 -16.2256 -16.0733 -16.0733 -15.9397 -15.9397 -15.9185 -15.9185 -15.5887 -15.5887 -15.4526 -15.4526 -15.4062 -15.4062 -15.1752 -15.1752 -10.0048 -10.0048 -9.9466 -9.9466 -9.8382 -9.8382 -9.7682 -9.7682 12.4429 12.4429 13.2322 13.2322 14.1876 14.1876 14.6588 14.6588 14.6953 14.6953 14.7510 14.7510 15.5268 15.5268 15.6214 15.6214 16.1062 16.1062 16.1425 16.1425 16.8424 16.8424 17.2720 17.2720 17.3160 17.3160 17.4278 17.4278 17.5390 17.5390 18.3170 18.3170 19.1472 19.1472 19.2473 19.2473 19.5130 19.5130 19.6022 19.6022 19.7425 19.7425 19.8212 19.8212 20.1654 20.1654 20.2132 20.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4338 PWs) bands (ev): -43.3193 -43.3193 -43.3054 -43.3054 -42.5448 -42.5448 -42.3975 -42.3975 -42.3230 -42.3230 -42.3230 -42.3230 -18.5293 -18.5293 -18.4016 -18.4016 -18.2630 -18.2630 -18.0347 -18.0347 -17.6568 -17.6568 -17.5940 -17.5940 -16.2362 -16.2362 -16.0707 -16.0707 -15.8262 -15.8262 -15.8151 -15.8151 -15.7179 -15.7179 -15.5667 -15.5667 -15.4413 -15.4413 -15.1815 -15.1815 -10.0055 -10.0055 -9.9198 -9.9198 -9.8675 -9.8675 -9.7660 -9.7660 13.2055 13.2055 13.5613 13.5613 13.7039 13.7039 14.8118 14.8118 14.8867 14.8867 14.8886 14.8886 15.8376 15.8376 15.8789 15.8789 16.5587 16.5587 16.6063 16.6063 16.6452 16.6452 16.7897 16.7897 16.8571 16.8571 16.9655 16.9655 17.0874 17.0874 17.2922 17.2922 19.5603 19.5603 19.6011 19.6011 19.6013 19.6013 19.6144 19.6144 19.7404 19.7404 19.8685 19.8685 19.9010 19.9010 20.2849 20.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4345 PWs) bands (ev): -43.3266 -43.3266 -43.2997 -43.2997 -42.6002 -42.6002 -42.3378 -42.3378 -42.3229 -42.3229 -42.3229 -42.3229 -18.6248 -18.6248 -18.4144 -18.4144 -18.3957 -18.3957 -17.9888 -17.9888 -17.6708 -17.6708 -17.5264 -17.5264 -16.2206 -16.2206 -16.0845 -16.0845 -16.0534 -16.0534 -15.9847 -15.9847 -15.4707 -15.4707 -15.4354 -15.4354 -15.2247 -15.2247 -15.1581 -15.1581 -10.0033 -10.0033 -9.9853 -9.9853 -9.7950 -9.7950 -9.7727 -9.7727 11.5723 11.5723 12.7857 12.7857 14.2357 14.2357 14.3124 14.3124 14.3251 14.3251 14.8777 14.8777 15.2458 15.2458 15.3829 15.3829 15.7375 15.7375 15.7450 15.7450 17.6245 17.6245 17.6528 17.6528 17.8656 17.8656 18.1090 18.1090 18.2168 18.2168 18.9899 18.9899 19.0082 19.0082 19.2117 19.2117 19.5396 19.5396 19.5825 19.5825 19.8440 19.8440 20.0400 20.0400 20.0885 20.0885 20.2295 20.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2964 0.2964 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 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4356 PWs) bands (ev): -43.3259 -43.3259 -43.3002 -43.3002 -42.5954 -42.5954 -42.3431 -42.3431 -42.3231 -42.3231 -42.3231 -42.3231 -18.6106 -18.6106 -18.4128 -18.4128 -18.3893 -18.3893 -17.9907 -17.9907 -17.6701 -17.6701 -17.5321 -17.5321 -16.2149 -16.2149 -16.0684 -16.0684 -16.0594 -16.0594 -15.9822 -15.9822 -15.4663 -15.4663 -15.4546 -15.4546 -15.2126 -15.2126 -15.1984 -15.1984 -9.9936 -9.9936 -9.9910 -9.9910 -9.7891 -9.7891 -9.7831 -9.7831 11.6788 11.6788 12.8821 12.8821 14.2107 14.2107 14.4036 14.4036 14.4076 14.4076 14.8005 14.8005 15.3072 15.3072 15.4752 15.4752 15.6951 15.6951 15.8305 15.8305 17.5403 17.5403 17.5601 17.5601 17.6894 17.6894 18.0839 18.0839 18.1704 18.1704 18.8438 18.8438 18.8830 18.8830 19.0580 19.0580 19.4942 19.4942 19.5937 19.5937 20.0502 20.0502 20.0669 20.0669 20.1152 20.1152 20.3029 20.3029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7269 0.7269 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4315 PWs) bands (ev): -43.3222 -43.3222 -43.3030 -43.3030 -42.5669 -42.5669 -42.3736 -42.3736 -42.3228 -42.3228 -42.3227 -42.3227 -18.5485 -18.5485 -18.4059 -18.4059 -18.3345 -18.3345 -18.0084 -18.0084 -17.6646 -17.6646 -17.5648 -17.5648 -16.2123 -16.2123 -16.0580 -16.0580 -16.0001 -16.0001 -15.9136 -15.9136 -15.5613 -15.5613 -15.4665 -15.4665 -15.3494 -15.3494 -15.2187 -15.2187 -9.9997 -9.9997 -9.9575 -9.9575 -9.8240 -9.8240 -9.7764 -9.7764 12.3659 12.3659 13.3381 13.3381 14.3302 14.3302 14.4002 14.4002 14.7502 14.7502 14.8646 14.8646 15.5514 15.5514 15.6728 15.6728 15.8551 15.8551 16.1928 16.1928 17.0096 17.0096 17.2138 17.2138 17.2474 17.2474 17.4095 17.4095 17.6864 17.6864 18.6021 18.6021 18.6802 18.6802 18.7779 18.7779 19.2882 19.2882 19.4764 19.4764 19.6667 19.6667 20.1053 20.1053 20.3890 20.3890 20.6410 20.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4336 PWs) bands (ev): -43.3183 -43.3183 -43.3062 -43.3062 -42.5352 -42.5352 -42.4077 -42.4077 -42.3229 -42.3229 -42.3228 -42.3228 -18.5073 -18.5073 -18.4001 -18.4001 -18.2567 -18.2567 -18.0460 -18.0460 -17.6549 -17.6549 -17.5981 -17.5981 -16.2301 -16.2301 -16.0509 -16.0509 -15.9013 -15.9013 -15.7680 -15.7680 -15.7064 -15.7064 -15.5391 -15.5391 -15.4564 -15.4564 -15.2288 -15.2288 -10.0062 -10.0062 -9.9172 -9.9172 -9.8658 -9.8658 -9.7697 -9.7697 13.3389 13.3389 13.6046 13.6046 13.9908 13.9908 14.7748 14.7748 14.9742 14.9742 15.0957 15.0957 15.8338 15.8338 15.8967 15.8967 16.0805 16.0805 16.5342 16.5342 16.6725 16.6725 16.7890 16.7890 16.8400 16.8400 17.0971 17.0971 17.1064 17.1064 17.2390 17.2390 18.7202 18.7202 18.8359 18.8359 19.1845 19.1845 19.5788 19.5788 19.8191 19.8191 20.1116 20.1116 20.5207 20.5207 20.5515 20.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4337 PWs) bands (ev): -43.3194 -43.3194 -43.3052 -43.3052 -42.5446 -42.5446 -42.3977 -42.3977 -42.3230 -42.3230 -42.3229 -42.3229 -18.5185 -18.5185 -18.4003 -18.4003 -18.2802 -18.2802 -18.0326 -18.0326 -17.6586 -17.6586 -17.5892 -17.5892 -16.2290 -16.2290 -16.0501 -16.0501 -15.9406 -15.9406 -15.8051 -15.8051 -15.6619 -15.6619 -15.4999 -15.4999 -15.4468 -15.4468 -15.2222 -15.2222 -10.0072 -10.0072 -9.9231 -9.9231 -9.8595 -9.8595 -9.7689 -9.7689 13.0286 13.0286 13.5380 13.5380 14.0775 14.0775 14.7825 14.7825 14.9119 14.9119 14.9392 14.9392 15.6718 15.6718 15.9277 15.9277 16.2040 16.2040 16.3366 16.3366 16.4930 16.4930 16.8442 16.8442 17.0151 17.0151 17.1461 17.1461 17.4602 17.4602 17.5993 17.5993 18.7704 18.7704 18.8850 18.8850 19.0348 19.0348 19.4647 19.4647 19.9001 19.9001 20.2570 20.2570 20.3808 20.3808 20.5557 20.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4333 PWs) bands (ev): -43.3238 -43.3238 -43.3018 -43.3018 -42.5793 -42.5793 -42.3603 -42.3603 -42.3230 -42.3230 -42.3230 -42.3230 -18.5750 -18.5750 -18.4076 -18.4076 -18.3579 -18.3579 -17.9988 -17.9988 -17.6676 -17.6676 -17.5519 -17.5519 -16.2177 -16.2177 -16.0629 -16.0629 -16.0212 -16.0212 -15.9393 -15.9393 -15.5313 -15.5313 -15.4506 -15.4506 -15.3151 -15.3151 -15.1921 -15.1921 -10.0040 -10.0040 -9.9622 -9.9622 -9.8191 -9.8191 -9.7721 -9.7721 12.0812 12.0812 13.1329 13.1329 14.2799 14.2799 14.5469 14.5469 14.5742 14.5742 14.6716 14.6716 15.4160 15.4160 15.5517 15.5517 15.8635 15.8635 16.0355 16.0355 17.1358 17.1358 17.4079 17.4079 17.5583 17.5583 17.7058 17.7058 17.8480 17.8480 18.6341 18.6341 18.8823 18.8823 19.1755 19.1755 19.2888 19.2888 19.4242 19.4242 19.5710 19.5710 19.9850 19.9850 20.2666 20.2666 20.6231 20.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4323 PWs) bands (ev): -43.3221 -43.3221 -43.3030 -43.3030 -42.5672 -42.5672 -42.3737 -42.3737 -42.3227 -42.3227 -42.3227 -42.3227 -18.5569 -18.5569 -18.4057 -18.4057 -18.3238 -18.3238 -18.0084 -18.0084 -17.6645 -17.6645 -17.5677 -17.5677 -16.2256 -16.2256 -16.0733 -16.0733 -15.9397 -15.9397 -15.9186 -15.9186 -15.5887 -15.5887 -15.4526 -15.4526 -15.4062 -15.4062 -15.1752 -15.1752 -10.0048 -10.0048 -9.9466 -9.9466 -9.8382 -9.8382 -9.7682 -9.7682 12.4429 12.4429 13.2322 13.2322 14.1876 14.1876 14.6588 14.6588 14.6953 14.6953 14.7510 14.7510 15.5268 15.5268 15.6214 15.6214 16.1062 16.1062 16.1425 16.1425 16.8424 16.8424 17.2720 17.2720 17.3159 17.3159 17.4278 17.4278 17.5390 17.5390 18.3170 18.3170 19.1472 19.1472 19.2473 19.2473 19.5130 19.5130 19.6022 19.6022 19.7425 19.7425 19.8212 19.8212 20.1654 20.1654 20.2132 20.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4315 PWs) bands (ev): -43.3222 -43.3222 -43.3030 -43.3030 -42.5669 -42.5669 -42.3736 -42.3736 -42.3228 -42.3228 -42.3227 -42.3227 -18.5485 -18.5485 -18.4059 -18.4059 -18.3346 -18.3346 -18.0084 -18.0084 -17.6646 -17.6646 -17.5648 -17.5648 -16.2123 -16.2123 -16.0579 -16.0579 -16.0001 -16.0001 -15.9136 -15.9136 -15.5613 -15.5613 -15.4665 -15.4665 -15.3494 -15.3494 -15.2187 -15.2187 -9.9997 -9.9997 -9.9575 -9.9575 -9.8240 -9.8240 -9.7764 -9.7764 12.3659 12.3659 13.3381 13.3381 14.3302 14.3302 14.4002 14.4002 14.7503 14.7503 14.8646 14.8646 15.5514 15.5514 15.6728 15.6728 15.8551 15.8551 16.1928 16.1928 17.0096 17.0096 17.2137 17.2137 17.2474 17.2474 17.4095 17.4095 17.6864 17.6864 18.6021 18.6021 18.6802 18.6802 18.7779 18.7779 19.2882 19.2882 19.4764 19.4764 19.6667 19.6667 20.1053 20.1053 20.3890 20.3890 20.6410 20.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4320 PWs) bands (ev): -43.3196 -43.3196 -43.3051 -43.3051 -42.5442 -42.5442 -42.3978 -42.3978 -42.3228 -42.3228 -42.3228 -42.3228 -18.5024 -18.5024 -18.4072 -18.4072 -18.2947 -18.2947 -18.0319 -18.0319 -17.6580 -17.6580 -17.5843 -17.5843 -16.1826 -16.1826 -16.0791 -16.0791 -15.9556 -15.9556 -15.8820 -15.8820 -15.5816 -15.5816 -15.5331 -15.5331 -15.3320 -15.3320 -15.3098 -15.3098 -9.9771 -9.9771 -9.9730 -9.9730 -9.8094 -9.8094 -9.7989 -9.7989 12.8082 12.8082 13.7966 13.7966 14.2561 14.2561 14.5311 14.5311 15.0009 15.0009 15.0184 15.0184 15.6028 15.6028 15.9726 15.9726 16.1022 16.1022 16.3583 16.3583 16.5700 16.5700 16.6373 16.6373 17.2137 17.2137 17.2687 17.2687 17.2700 17.2700 18.1965 18.1965 18.3108 18.3108 18.3986 18.3986 19.1913 19.1913 19.4733 19.4733 19.6415 19.6415 20.2883 20.2883 20.3316 20.3316 20.6949 20.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 ( 4319 PWs) bands (ev): -43.3157 -43.3157 -43.3086 -43.3086 -42.5083 -42.5083 -42.4352 -42.4352 -42.3228 -42.3228 -42.3227 -42.3227 -18.4636 -18.4636 -18.4076 -18.4076 -18.2180 -18.2180 -18.0831 -18.0831 -17.6462 -17.6462 -17.6114 -17.6114 -16.2012 -16.2012 -16.0496 -16.0496 -15.9032 -15.9032 -15.7613 -15.7613 -15.7123 -15.7123 -15.5563 -15.5563 -15.4315 -15.4315 -15.3165 -15.3165 -9.9958 -9.9958 -9.9360 -9.9360 -9.8429 -9.8429 -9.7843 -9.7843 13.5832 13.5832 14.1487 14.1487 14.3522 14.3522 14.5152 14.5152 15.1866 15.1866 15.4421 15.4421 15.5900 15.5900 15.8807 15.8807 16.1257 16.1257 16.3704 16.3704 16.5679 16.5679 16.6915 16.6915 16.8349 16.8349 17.0140 17.0140 17.1223 17.1223 17.1914 17.1914 17.9759 17.9759 18.1903 18.1903 19.1581 19.1581 19.2829 19.2829 19.7173 19.7173 20.0077 20.0077 20.5774 20.5774 20.7588 20.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0011 0.0011 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 ( 4330 PWs) bands (ev): -43.3156 -43.3156 -43.3086 -43.3086 -42.5086 -42.5086 -42.4351 -42.4351 -42.3231 -42.3231 -42.3226 -42.3226 -18.4723 -18.4723 -18.4000 -18.4000 -18.2132 -18.2132 -18.0847 -18.0847 -17.6467 -17.6467 -17.6136 -17.6136 -16.2293 -16.2293 -16.0152 -16.0152 -15.9040 -15.9040 -15.7816 -15.7816 -15.6516 -15.6516 -15.5649 -15.5649 -15.4931 -15.4931 -15.2920 -15.2920 -10.0079 -10.0079 -9.8949 -9.8949 -9.8838 -9.8838 -9.7725 -9.7725 13.8811 13.8811 13.9586 13.9586 14.0124 14.0124 14.8830 14.8830 15.1022 15.1022 15.4920 15.4920 15.8719 15.8719 15.8906 15.8906 16.0938 16.0938 16.1134 16.1134 16.3166 16.3166 16.4467 16.4467 16.5013 16.5013 16.9978 16.9978 17.3257 17.3257 17.5132 17.5132 18.0610 18.0610 18.6641 18.6641 18.8174 18.8174 18.8848 18.8848 20.1202 20.1202 20.4316 20.4316 20.7266 20.7266 20.9641 20.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9346 0.9346 0.0000 0.0000 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 ( 4337 PWs) bands (ev): -43.3194 -43.3194 -43.3052 -43.3052 -42.5446 -42.5446 -42.3977 -42.3977 -42.3230 -42.3230 -42.3228 -42.3228 -18.5185 -18.5185 -18.4003 -18.4003 -18.2802 -18.2802 -18.0326 -18.0326 -17.6586 -17.6586 -17.5892 -17.5892 -16.2290 -16.2290 -16.0501 -16.0501 -15.9406 -15.9406 -15.8051 -15.8051 -15.6619 -15.6619 -15.4999 -15.4999 -15.4467 -15.4467 -15.2222 -15.2222 -10.0072 -10.0072 -9.9231 -9.9231 -9.8595 -9.8595 -9.7689 -9.7689 13.0286 13.0286 13.5380 13.5380 14.0775 14.0775 14.7825 14.7825 14.9119 14.9119 14.9392 14.9392 15.6718 15.6718 15.9277 15.9277 16.2040 16.2040 16.3366 16.3366 16.4930 16.4930 16.8442 16.8442 17.0151 17.0151 17.1461 17.1461 17.4602 17.4602 17.5993 17.5993 18.7704 18.7704 18.8850 18.8850 19.0348 19.0348 19.4647 19.4647 19.9001 19.9001 20.2570 20.2570 20.3808 20.3808 20.5557 20.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4338 PWs) bands (ev): -43.3193 -43.3193 -43.3054 -43.3054 -42.5448 -42.5448 -42.3975 -42.3975 -42.3230 -42.3230 -42.3229 -42.3229 -18.5293 -18.5293 -18.4016 -18.4016 -18.2630 -18.2630 -18.0347 -18.0347 -17.6568 -17.6568 -17.5940 -17.5940 -16.2362 -16.2362 -16.0707 -16.0707 -15.8262 -15.8262 -15.8151 -15.8151 -15.7179 -15.7179 -15.5667 -15.5667 -15.4413 -15.4413 -15.1815 -15.1815 -10.0055 -10.0055 -9.9198 -9.9198 -9.8675 -9.8675 -9.7660 -9.7660 13.2055 13.2055 13.5613 13.5613 13.7039 13.7039 14.8118 14.8118 14.8867 14.8867 14.8886 14.8886 15.8376 15.8376 15.8789 15.8789 16.5587 16.5587 16.6063 16.6063 16.6452 16.6452 16.7897 16.7897 16.8571 16.8571 16.9655 16.9655 17.0874 17.0874 17.2922 17.2922 19.5603 19.5603 19.6011 19.6011 19.6013 19.6013 19.6144 19.6144 19.7404 19.7404 19.8685 19.8685 19.9011 19.9011 20.2849 20.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4336 PWs) bands (ev): -43.3183 -43.3183 -43.3062 -43.3062 -42.5351 -42.5351 -42.4077 -42.4077 -42.3229 -42.3229 -42.3228 -42.3228 -18.5073 -18.5073 -18.4000 -18.4000 -18.2567 -18.2567 -18.0460 -18.0460 -17.6549 -17.6549 -17.5981 -17.5981 -16.2301 -16.2301 -16.0509 -16.0509 -15.9013 -15.9013 -15.7680 -15.7680 -15.7064 -15.7064 -15.5391 -15.5391 -15.4564 -15.4564 -15.2288 -15.2288 -10.0062 -10.0062 -9.9172 -9.9172 -9.8658 -9.8658 -9.7697 -9.7697 13.3389 13.3389 13.6046 13.6046 13.9908 13.9908 14.7748 14.7748 14.9742 14.9742 15.0958 15.0958 15.8339 15.8339 15.8967 15.8967 16.0805 16.0805 16.5342 16.5342 16.6725 16.6725 16.7890 16.7890 16.8400 16.8400 17.0971 17.0971 17.1064 17.1064 17.2390 17.2390 18.7202 18.7202 18.8359 18.8359 19.1845 19.1845 19.5788 19.5788 19.8191 19.8191 20.1116 20.1116 20.5207 20.5207 20.5515 20.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4319 PWs) bands (ev): -43.3157 -43.3157 -43.3086 -43.3086 -42.5083 -42.5083 -42.4352 -42.4352 -42.3228 -42.3228 -42.3227 -42.3227 -18.4636 -18.4636 -18.4076 -18.4076 -18.2180 -18.2180 -18.0830 -18.0830 -17.6462 -17.6462 -17.6114 -17.6114 -16.2012 -16.2012 -16.0496 -16.0496 -15.9032 -15.9032 -15.7613 -15.7613 -15.7123 -15.7123 -15.5563 -15.5563 -15.4315 -15.4315 -15.3165 -15.3165 -9.9958 -9.9958 -9.9360 -9.9360 -9.8429 -9.8429 -9.7843 -9.7843 13.5832 13.5832 14.1487 14.1487 14.3522 14.3522 14.5152 14.5152 15.1866 15.1866 15.4421 15.4421 15.5900 15.5900 15.8807 15.8807 16.1257 16.1257 16.3704 16.3704 16.5679 16.5679 16.6915 16.6915 16.8349 16.8349 17.0140 17.0140 17.1223 17.1223 17.1913 17.1913 17.9759 17.9759 18.1903 18.1903 19.1580 19.1580 19.2829 19.2829 19.7173 19.7173 20.0077 20.0077 20.5774 20.5774 20.7588 20.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0011 0.0011 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 ( 4328 PWs) bands (ev): -43.3120 -43.3120 -43.3120 -43.3120 -42.4723 -42.4723 -42.4723 -42.4723 -42.3226 -42.3226 -42.3225 -42.3225 -18.4293 -18.4293 -18.4292 -18.4292 -18.1471 -18.1471 -18.1471 -18.1471 -17.6301 -17.6301 -17.6301 -17.6301 -16.1320 -16.1320 -16.1320 -16.1320 -15.8014 -15.8014 -15.8014 -15.8014 -15.6747 -15.6747 -15.6747 -15.6747 -15.3710 -15.3710 -15.3709 -15.3709 -9.9688 -9.9688 -9.9688 -9.9688 -9.8109 -9.8109 -9.8109 -9.8109 14.0140 14.0140 14.0141 14.0141 14.5973 14.5973 14.5973 14.5973 15.3284 15.3284 15.3284 15.3284 15.5227 15.5227 15.5227 15.5227 16.5425 16.5425 16.5425 16.5425 16.8577 16.8577 16.8577 16.8577 16.8808 16.8808 16.8808 16.8808 16.9406 16.9406 16.9406 16.9406 17.5650 17.5650 17.5650 17.5650 19.5580 19.5580 19.5580 19.5580 19.8228 19.8228 19.8228 19.8228 19.9450 19.9450 19.9450 19.9450 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 k = 0.1667 0.2887-0.2041 ( 4315 PWs) bands (ev): -43.3222 -43.3222 -43.3030 -43.3030 -42.5669 -42.5669 -42.3736 -42.3736 -42.3227 -42.3227 -42.3227 -42.3227 -18.5485 -18.5485 -18.4059 -18.4059 -18.3346 -18.3346 -18.0084 -18.0084 -17.6646 -17.6646 -17.5648 -17.5648 -16.2123 -16.2123 -16.0579 -16.0579 -16.0001 -16.0001 -15.9136 -15.9136 -15.5613 -15.5613 -15.4665 -15.4665 -15.3494 -15.3494 -15.2187 -15.2187 -9.9997 -9.9997 -9.9575 -9.9575 -9.8240 -9.8240 -9.7764 -9.7764 12.3659 12.3659 13.3381 13.3381 14.3302 14.3302 14.4002 14.4002 14.7503 14.7503 14.8646 14.8646 15.5514 15.5514 15.6728 15.6728 15.8551 15.8551 16.1928 16.1928 17.0096 17.0096 17.2137 17.2137 17.2474 17.2474 17.4095 17.4095 17.6864 17.6864 18.6021 18.6021 18.6802 18.6802 18.7779 18.7779 19.2882 19.2882 19.4764 19.4764 19.6667 19.6667 20.1053 20.1053 20.3890 20.3890 20.6410 20.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4333 PWs) bands (ev): -43.3238 -43.3238 -43.3018 -43.3018 -42.5793 -42.5793 -42.3603 -42.3603 -42.3230 -42.3230 -42.3229 -42.3229 -18.5750 -18.5750 -18.4076 -18.4076 -18.3579 -18.3579 -17.9988 -17.9988 -17.6676 -17.6676 -17.5519 -17.5519 -16.2177 -16.2177 -16.0629 -16.0629 -16.0212 -16.0212 -15.9393 -15.9393 -15.5313 -15.5313 -15.4506 -15.4506 -15.3151 -15.3151 -15.1921 -15.1921 -10.0040 -10.0040 -9.9622 -9.9622 -9.8191 -9.8191 -9.7721 -9.7721 12.0812 12.0812 13.1329 13.1329 14.2799 14.2799 14.5469 14.5469 14.5742 14.5742 14.6717 14.6717 15.4160 15.4160 15.5517 15.5517 15.8635 15.8635 16.0355 16.0355 17.1357 17.1357 17.4079 17.4079 17.5583 17.5583 17.7058 17.7058 17.8480 17.8480 18.6341 18.6341 18.8823 18.8823 19.1755 19.1755 19.2888 19.2888 19.4242 19.4242 19.5710 19.5710 19.9850 19.9850 20.2666 20.2666 20.6231 20.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4317 PWs) bands (ev): -43.3185 -43.3185 -43.3061 -43.3061 -42.5349 -42.5349 -42.4077 -42.4077 -42.3229 -42.3229 -42.3226 -42.3226 -18.4968 -18.4968 -18.4017 -18.4017 -18.2701 -18.2701 -18.0441 -18.0441 -17.6558 -17.6558 -17.5942 -17.5942 -16.2183 -16.2183 -16.0250 -16.0250 -15.9726 -15.9726 -15.7978 -15.7978 -15.6653 -15.6653 -15.4981 -15.4981 -15.4303 -15.4303 -15.2732 -15.2732 -10.0033 -10.0033 -9.9298 -9.9298 -9.8500 -9.8500 -9.7754 -9.7754 13.1240 13.1240 13.8306 13.8306 14.1806 14.1806 14.5307 14.5307 15.0235 15.0235 15.2953 15.2953 15.7040 15.7040 15.8521 15.8521 15.9945 15.9945 16.4166 16.4166 16.4657 16.4657 16.8484 16.8484 16.9046 16.9046 17.1271 17.1271 17.3741 17.3741 17.7054 17.7054 18.2111 18.2111 18.5318 18.5318 19.1155 19.1155 19.2483 19.2483 19.8544 19.8544 20.3386 20.3386 20.5073 20.5073 20.8844 20.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 k = 0.1667 0.2887-0.6124 ( 4318 PWs) bands (ev): -43.3156 -43.3156 -43.3086 -43.3086 -42.5086 -42.5086 -42.4349 -42.4349 -42.3229 -42.3229 -42.3227 -42.3227 -18.4717 -18.4717 -18.4008 -18.4008 -18.2126 -18.2126 -18.0849 -18.0849 -17.6464 -17.6464 -17.6137 -17.6137 -16.2309 -16.2309 -16.0069 -16.0069 -15.9081 -15.9081 -15.7854 -15.7854 -15.6596 -15.6596 -15.5585 -15.5585 -15.4871 -15.4871 -15.2950 -15.2950 -10.0077 -10.0077 -9.8959 -9.8959 -9.8828 -9.8828 -9.7725 -9.7725 13.9219 13.9219 13.9519 13.9519 14.0017 14.0017 14.8091 14.8091 15.1233 15.1233 15.5121 15.5121 15.7819 15.7819 15.9289 15.9289 15.9546 15.9546 16.1397 16.1397 16.2166 16.2166 16.7443 16.7443 16.7976 16.7976 16.9357 16.9357 17.1752 17.1752 17.4871 17.4871 17.9886 17.9886 18.5013 18.5013 18.7724 18.7724 19.0716 19.0716 20.1666 20.1666 20.4040 20.4040 20.7144 20.7144 20.9317 20.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 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 ( 4336 PWs) bands (ev): -43.3183 -43.3183 -43.3062 -43.3062 -42.5351 -42.5351 -42.4077 -42.4077 -42.3229 -42.3229 -42.3228 -42.3228 -18.5073 -18.5073 -18.4000 -18.4000 -18.2567 -18.2567 -18.0460 -18.0460 -17.6549 -17.6549 -17.5981 -17.5981 -16.2301 -16.2301 -16.0509 -16.0509 -15.9013 -15.9013 -15.7680 -15.7680 -15.7064 -15.7064 -15.5391 -15.5391 -15.4564 -15.4564 -15.2288 -15.2288 -10.0062 -10.0062 -9.9172 -9.9172 -9.8658 -9.8658 -9.7697 -9.7697 13.3389 13.3389 13.6046 13.6046 13.9908 13.9908 14.7748 14.7748 14.9742 14.9742 15.0958 15.0958 15.8338 15.8338 15.8967 15.8967 16.0805 16.0805 16.5342 16.5342 16.6725 16.6725 16.7890 16.7890 16.8400 16.8400 17.0971 17.0971 17.1064 17.1064 17.2390 17.2390 18.7202 18.7202 18.8359 18.8359 19.1845 19.1845 19.5788 19.5788 19.8191 19.8191 20.1116 20.1116 20.5207 20.5207 20.5515 20.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4337 PWs) bands (ev): -43.3194 -43.3194 -43.3052 -43.3052 -42.5446 -42.5446 -42.3977 -42.3977 -42.3230 -42.3230 -42.3229 -42.3229 -18.5185 -18.5185 -18.4003 -18.4003 -18.2802 -18.2802 -18.0326 -18.0326 -17.6586 -17.6586 -17.5892 -17.5892 -16.2290 -16.2290 -16.0501 -16.0501 -15.9406 -15.9406 -15.8051 -15.8051 -15.6619 -15.6619 -15.4999 -15.4999 -15.4467 -15.4467 -15.2222 -15.2222 -10.0072 -10.0072 -9.9231 -9.9231 -9.8595 -9.8595 -9.7689 -9.7689 13.0286 13.0286 13.5380 13.5380 14.0775 14.0775 14.7825 14.7825 14.9119 14.9119 14.9392 14.9392 15.6718 15.6718 15.9277 15.9277 16.2040 16.2040 16.3366 16.3366 16.4929 16.4929 16.8442 16.8442 17.0151 17.0151 17.1461 17.1461 17.4602 17.4602 17.5993 17.5993 18.7704 18.7704 18.8850 18.8850 19.0348 19.0348 19.4647 19.4647 19.9001 19.9001 20.2570 20.2570 20.3808 20.3808 20.5557 20.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4317 PWs) bands (ev): -43.3185 -43.3185 -43.3061 -43.3061 -42.5349 -42.5349 -42.4077 -42.4077 -42.3229 -42.3229 -42.3226 -42.3226 -18.4968 -18.4968 -18.4017 -18.4017 -18.2701 -18.2701 -18.0440 -18.0440 -17.6558 -17.6558 -17.5942 -17.5942 -16.2183 -16.2183 -16.0250 -16.0250 -15.9726 -15.9726 -15.7978 -15.7978 -15.6653 -15.6653 -15.4981 -15.4981 -15.4303 -15.4303 -15.2732 -15.2732 -10.0033 -10.0033 -9.9298 -9.9298 -9.8500 -9.8500 -9.7754 -9.7754 13.1240 13.1240 13.8306 13.8306 14.1806 14.1806 14.5307 14.5307 15.0235 15.0235 15.2953 15.2953 15.7040 15.7040 15.8521 15.8521 15.9945 15.9945 16.4166 16.4166 16.4657 16.4657 16.8484 16.8484 16.9046 16.9046 17.1271 17.1271 17.3741 17.3741 17.7054 17.7054 18.2111 18.2111 18.5318 18.5318 19.1155 19.1155 19.2483 19.2483 19.8544 19.8544 20.3386 20.3386 20.5073 20.5073 20.8845 20.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 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 k = 0.1667-0.6736-0.4763 ( 4319 PWs) bands (ev): -43.3157 -43.3157 -43.3086 -43.3086 -42.5083 -42.5083 -42.4352 -42.4352 -42.3228 -42.3228 -42.3227 -42.3227 -18.4636 -18.4636 -18.4076 -18.4076 -18.2180 -18.2180 -18.0830 -18.0830 -17.6462 -17.6462 -17.6114 -17.6114 -16.2012 -16.2012 -16.0496 -16.0496 -15.9032 -15.9032 -15.7613 -15.7613 -15.7123 -15.7123 -15.5563 -15.5563 -15.4315 -15.4315 -15.3165 -15.3165 -9.9958 -9.9958 -9.9360 -9.9360 -9.8429 -9.8429 -9.7843 -9.7843 13.5832 13.5832 14.1487 14.1487 14.3522 14.3522 14.5152 14.5152 15.1866 15.1866 15.4421 15.4421 15.5900 15.5900 15.8807 15.8807 16.1257 16.1257 16.3704 16.3704 16.5679 16.5679 16.6915 16.6915 16.8349 16.8349 17.0140 17.0140 17.1223 17.1223 17.1913 17.1913 17.9759 17.9759 18.1903 18.1903 19.1580 19.1580 19.2829 19.2829 19.7173 19.7173 20.0077 20.0077 20.5774 20.5774 20.7588 20.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0011 0.0011 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 ( 4316 PWs) bands (ev): -43.3120 -43.3120 -43.3120 -43.3120 -42.4720 -42.4720 -42.4720 -42.4720 -42.3227 -42.3227 -42.3227 -42.3227 -18.4467 -18.4467 -18.4101 -18.4101 -18.1477 -18.1477 -18.1465 -18.1465 -17.6335 -17.6335 -17.6289 -17.6289 -16.2182 -16.2182 -16.0104 -16.0104 -15.8561 -15.8561 -15.8386 -15.8386 -15.6466 -15.6466 -15.5798 -15.5798 -15.4697 -15.4697 -15.3379 -15.3379 -10.0025 -10.0025 -9.9166 -9.9166 -9.8607 -9.8607 -9.7793 -9.7793 14.0970 14.0970 14.1113 14.1113 14.5168 14.5168 14.5223 14.5223 15.3303 15.3303 15.3818 15.3818 15.7697 15.7697 15.7809 15.7809 15.9546 15.9546 16.0180 16.0180 16.4929 16.4929 16.4999 16.4999 17.0491 17.0491 17.0770 17.0770 17.1475 17.1475 17.1937 17.1937 17.8891 17.8891 17.8985 17.8985 18.7910 18.7910 18.9644 18.9644 20.1948 20.1948 20.2163 20.2163 20.6617 20.6617 20.7298 20.7298 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 k = 0.1667-0.6736-0.0680 ( 4318 PWs) bands (ev): -43.3156 -43.3156 -43.3086 -43.3086 -42.5086 -42.5086 -42.4349 -42.4349 -42.3229 -42.3229 -42.3227 -42.3227 -18.4717 -18.4717 -18.4008 -18.4008 -18.2126 -18.2126 -18.0849 -18.0849 -17.6464 -17.6464 -17.6137 -17.6137 -16.2309 -16.2309 -16.0069 -16.0069 -15.9081 -15.9081 -15.7854 -15.7854 -15.6596 -15.6596 -15.5585 -15.5585 -15.4871 -15.4871 -15.2950 -15.2950 -10.0077 -10.0077 -9.8959 -9.8959 -9.8828 -9.8828 -9.7725 -9.7725 13.9219 13.9219 13.9519 13.9519 14.0017 14.0017 14.8091 14.8091 15.1233 15.1233 15.5121 15.5121 15.7819 15.7819 15.9289 15.9289 15.9546 15.9546 16.1397 16.1397 16.2166 16.2166 16.7443 16.7443 16.7976 16.7976 16.9357 16.9357 17.1752 17.1752 17.4871 17.4871 17.9886 17.9886 18.5013 18.5013 18.7724 18.7724 19.0716 19.0716 20.1666 20.1666 20.4040 20.4040 20.7144 20.7144 20.9318 20.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 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 ( 4330 PWs) bands (ev): -43.3156 -43.3156 -43.3086 -43.3086 -42.5086 -42.5086 -42.4351 -42.4351 -42.3231 -42.3231 -42.3226 -42.3226 -18.4723 -18.4723 -18.4000 -18.4000 -18.2132 -18.2132 -18.0847 -18.0847 -17.6467 -17.6467 -17.6136 -17.6136 -16.2293 -16.2293 -16.0152 -16.0152 -15.9040 -15.9040 -15.7816 -15.7816 -15.6516 -15.6516 -15.5649 -15.5649 -15.4931 -15.4931 -15.2919 -15.2919 -10.0079 -10.0079 -9.8949 -9.8949 -9.8838 -9.8838 -9.7725 -9.7725 13.8811 13.8811 13.9586 13.9586 14.0124 14.0124 14.8830 14.8830 15.1022 15.1022 15.4920 15.4920 15.8719 15.8719 15.8906 15.8906 16.0938 16.0938 16.1134 16.1134 16.3166 16.3166 16.4467 16.4467 16.5013 16.5013 16.9978 16.9978 17.3257 17.3257 17.5132 17.5132 18.0610 18.0610 18.6641 18.6641 18.8174 18.8174 18.8848 18.8848 20.1202 20.1202 20.4316 20.4316 20.7266 20.7266 20.9641 20.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9346 0.9346 0.0000 0.0000 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 ( 4318 PWs) bands (ev): -43.3156 -43.3156 -43.3086 -43.3086 -42.5086 -42.5086 -42.4349 -42.4349 -42.3229 -42.3229 -42.3227 -42.3227 -18.4717 -18.4717 -18.4008 -18.4008 -18.2126 -18.2126 -18.0849 -18.0849 -17.6464 -17.6464 -17.6137 -17.6137 -16.2309 -16.2309 -16.0069 -16.0069 -15.9081 -15.9081 -15.7854 -15.7854 -15.6596 -15.6596 -15.5585 -15.5585 -15.4871 -15.4871 -15.2950 -15.2950 -10.0077 -10.0077 -9.8959 -9.8959 -9.8828 -9.8828 -9.7725 -9.7725 13.9219 13.9219 13.9519 13.9519 14.0017 14.0017 14.8091 14.8091 15.1233 15.1233 15.5121 15.5121 15.7819 15.7819 15.9289 15.9289 15.9545 15.9545 16.1397 16.1397 16.2166 16.2166 16.7443 16.7443 16.7976 16.7976 16.9357 16.9357 17.1752 17.1752 17.4871 17.4871 17.9886 17.9886 18.5013 18.5013 18.7724 18.7724 19.0715 19.0715 20.1666 20.1666 20.4040 20.4040 20.7144 20.7144 20.9317 20.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 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 18.0972 ev ! total energy = -808.66706440 Ry Harris-Foulkes estimate = -808.66706440 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.06872892 Ry hartree contribution = 115.73113788 Ry xc contribution = -161.11400459 Ry ewald contribution = -614.21535896 Ry smearing contrib. (-TS) = -0.00010981 Ry convergence has been achieved in 11 iterations Writing output data file HfMo2.save init_run : 2.84s CPU 2.95s WALL ( 1 calls) electrons : 102.90s CPU 104.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 89.32s CPU 90.53s WALL ( 11 calls) sum_band : 12.44s CPU 12.62s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 1.08s CPU 1.11s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 736 calls) cegterg : 86.60s CPU 87.66s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.50s WALL ( 352 calls) addusdens : 0.49s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 50.23s CPU 50.89s WALL ( 1717 calls) s_psi : 3.90s CPU 4.01s WALL ( 1717 calls) g_psi : 0.12s CPU 0.09s WALL ( 1333 calls) cdiaghg : 26.21s CPU 26.53s WALL ( 1685 calls) cegterg:over : 3.05s CPU 3.04s WALL ( 1333 calls) cegterg:upda : 2.42s CPU 2.47s WALL ( 1333 calls) cegterg:last : 0.84s CPU 0.83s WALL ( 352 calls) cdiaghg:chol : 1.50s CPU 1.57s WALL ( 1685 calls) cdiaghg:inve : 1.15s CPU 1.17s WALL ( 1685 calls) cdiaghg:para : 2.10s CPU 2.07s WALL ( 3370 calls) Called by h_psi: h_psi:vloc : 42.07s CPU 42.64s WALL ( 1717 calls) h_psi:vnl : 8.02s CPU 8.12s WALL ( 1717 calls) add_vuspsi : 4.61s CPU 4.55s WALL ( 1717 calls) General routines calbec : 4.66s CPU 4.83s WALL ( 2069 calls) fft : 0.12s CPU 0.12s WALL ( 356 calls) ffts : 0.03s CPU 0.02s WALL ( 92 calls) fftw : 46.79s CPU 47.20s WALL ( 444444 calls) interpolate : 0.06s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 14.86s CPU 15.06s WALL ( 444892 calls) PWSCF : 1m50.19s CPU 1m53.40s WALL This run was terminated on: 19:27: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=