Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:40 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 120 35 10 5257 842 135 Max 122 36 11 5260 863 139 Sum 4339 1285 379 189293 30731 4909 bravais-lattice index = 14 lattice parameter (alat) = 9.8855 a.u. unit-cell volume = 683.0925 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.885489 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) V 13.00 50.94150 V( 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 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 =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 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: 189293 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 30731 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 228, 92) NL pseudopotentials 0.35 Mb ( 114, 204) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5259) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 228, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.57 Mb ( 204, 2, 92) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 75.99274, renormalised to 76.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 13.1 secs total energy = -831.82294706 Ry Harris-Foulkes estimate = -832.62214694 Ry estimated scf accuracy < 1.00398886 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 5.2 total cpu time spent up to now is 26.9 secs total energy = -830.18315796 Ry Harris-Foulkes estimate = -834.77202009 Ry estimated scf accuracy < 22.60226568 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 6.0 total cpu time spent up to now is 40.2 secs total energy = -832.43261263 Ry Harris-Foulkes estimate = -832.49105379 Ry estimated scf accuracy < 0.27260719 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.7 total cpu time spent up to now is 47.2 secs total energy = -832.45182150 Ry Harris-Foulkes estimate = -832.45737485 Ry estimated scf accuracy < 0.01906221 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 7.9 total cpu time spent up to now is 62.1 secs total energy = -832.45781321 Ry Harris-Foulkes estimate = -832.46220844 Ry estimated scf accuracy < 0.02335029 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 5.8 total cpu time spent up to now is 71.8 secs total energy = -832.45649803 Ry Harris-Foulkes estimate = -832.46557008 Ry estimated scf accuracy < 0.09826445 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 3.8 total cpu time spent up to now is 79.6 secs total energy = -832.46055951 Ry Harris-Foulkes estimate = -832.46062655 Ry estimated scf accuracy < 0.00028495 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.75E-07, avg # of iterations = 8.1 total cpu time spent up to now is 94.5 secs total energy = -832.46077318 Ry Harris-Foulkes estimate = -832.46085442 Ry estimated scf accuracy < 0.00053579 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 2.6 total cpu time spent up to now is 101.3 secs total energy = -832.46080714 Ry Harris-Foulkes estimate = -832.46081049 Ry estimated scf accuracy < 0.00005326 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 3.3 total cpu time spent up to now is 109.0 secs total energy = -832.46081151 Ry Harris-Foulkes estimate = -832.46081284 Ry estimated scf accuracy < 0.00001090 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.7 total cpu time spent up to now is 117.0 secs total energy = -832.46081293 Ry Harris-Foulkes estimate = -832.46081300 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 4.7 total cpu time spent up to now is 127.2 secs total energy = -832.46081314 Ry Harris-Foulkes estimate = -832.46081316 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 1.1 total cpu time spent up to now is 133.3 secs total energy = -832.46081314 Ry Harris-Foulkes estimate = -832.46081315 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 4.1 total cpu time spent up to now is 142.0 secs total energy = -832.46081315 Ry Harris-Foulkes estimate = -832.46081315 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 1.3 total cpu time spent up to now is 148.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -48.6254 -48.6254 -48.4700 -48.4700 -48.4699 -48.4699 -48.4699 -48.4699 -46.0234 -46.0234 -45.9887 -45.9887 -23.1627 -23.1627 -23.0223 -23.0223 -23.0223 -23.0223 -22.8018 -22.8018 -22.2688 -22.2688 -22.2688 -22.2688 -22.2505 -22.2505 -22.1181 -22.1181 -21.9560 -21.9560 -21.9560 -21.9560 -21.7689 -21.7689 -21.7689 -21.7689 -20.3917 -20.3917 -20.2592 -20.2592 -12.7436 -12.7436 -12.7436 -12.7436 -12.4879 -12.4879 -12.4879 -12.4879 8.3509 8.3509 11.8731 11.8731 12.7436 12.7436 12.7525 12.7525 12.7525 12.7525 13.3583 13.3583 13.7234 13.7234 13.7234 13.7234 14.3132 14.3132 14.3132 14.3132 14.6164 14.6164 14.6164 14.6164 15.1196 15.1196 15.3944 15.3944 15.3944 15.3944 16.4695 16.4695 16.4695 16.4695 16.5771 16.5771 16.8688 16.8688 16.8688 16.8689 17.0187 17.0187 17.0188 17.0199 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 k = 0.0000 0.0000 0.2041 ( 3801 PWs) bands (ev): -48.6177 -48.6177 -48.4777 -48.4777 -48.4699 -48.4699 -48.4699 -48.4699 -46.0218 -46.0218 -45.9904 -45.9904 -23.1381 -23.1381 -23.0188 -23.0188 -23.0079 -23.0079 -22.8024 -22.8024 -22.2681 -22.2681 -22.2512 -22.2512 -22.2492 -22.2492 -22.1219 -22.1219 -21.9750 -21.9750 -21.9585 -21.9585 -21.8061 -21.8061 -21.7743 -21.7743 -20.3833 -20.3833 -20.2671 -20.2671 -12.7480 -12.7480 -12.7259 -12.7259 -12.5069 -12.5069 -12.4822 -12.4822 8.6556 8.6556 11.9671 11.9671 12.7588 12.7588 12.7639 12.7639 12.7907 12.7907 13.1817 13.1817 13.6276 13.6276 13.7880 13.7880 14.3705 14.3705 14.3773 14.3773 14.6872 14.6872 14.7192 14.7192 14.9446 14.9446 15.1213 15.1213 15.2627 15.2627 16.4304 16.4304 16.4935 16.4935 16.5755 16.5755 16.7013 16.7013 16.8344 16.8344 16.8448 16.8448 16.9982 16.9982 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3831 PWs) bands (ev): -48.5991 -48.5991 -48.4966 -48.4966 -48.4700 -48.4700 -48.4700 -48.4700 -46.0178 -46.0178 -45.9946 -45.9946 -23.0939 -23.0939 -23.0120 -23.0120 -22.9618 -22.9618 -22.8117 -22.8117 -22.2709 -22.2709 -22.2558 -22.2558 -22.1940 -22.1940 -22.1130 -22.1130 -22.0307 -22.0307 -21.9628 -21.9628 -21.8944 -21.8944 -21.7833 -21.7833 -20.3648 -20.3648 -20.2862 -20.2862 -12.7571 -12.7571 -12.6831 -12.6831 -12.5527 -12.5527 -12.4717 -12.4717 9.5042 9.5042 11.7827 11.7827 12.4274 12.4274 12.8135 12.8135 12.8194 12.8194 13.1613 13.1613 13.8666 13.8666 14.0061 14.0061 14.4710 14.4710 14.5005 14.5005 14.5537 14.5537 14.6735 14.6735 14.6996 14.6996 14.8975 14.8975 15.1413 15.1413 15.5530 15.5530 16.5840 16.5840 16.6216 16.6216 16.7597 16.7597 16.8076 16.8076 16.8421 16.8421 16.9423 16.9423 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 0.0705 0.0705 0.0000 0.0000 0.0000 0.0000 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 ( 3828 PWs) bands (ev): -48.5865 -48.5865 -48.5093 -48.5093 -48.4700 -48.4700 -48.4700 -48.4700 -46.0151 -46.0151 -45.9974 -45.9974 -23.0763 -23.0763 -23.0086 -23.0086 -22.9196 -22.9196 -22.8284 -22.8284 -22.2767 -22.2767 -22.2591 -22.2591 -22.1291 -22.1291 -22.0966 -22.0966 -22.0884 -22.0884 -21.9646 -21.9646 -21.9562 -21.9562 -21.7871 -21.7871 -20.3523 -20.3523 -20.2988 -20.2988 -12.7613 -12.7613 -12.6483 -12.6483 -12.5888 -12.5888 -12.4668 -12.4668 10.5533 10.5533 10.8741 10.8741 12.1505 12.1505 12.8601 12.8601 12.8693 12.8693 13.5153 13.5153 14.1069 14.1069 14.1772 14.1772 14.4405 14.4405 14.4891 14.4891 14.6204 14.6204 14.6606 14.6606 14.6619 14.6619 14.7244 14.7244 14.8603 14.8603 15.0116 15.0116 16.7981 16.7981 16.8403 16.8403 16.8901 16.8901 16.9035 16.9035 16.9424 16.9424 17.0455 17.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5380 0.5380 0.0000 0.0000 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 ( 3801 PWs) bands (ev): -48.6177 -48.6177 -48.4777 -48.4777 -48.4700 -48.4700 -48.4699 -48.4699 -46.0218 -46.0218 -45.9904 -45.9904 -23.1381 -23.1381 -23.0188 -23.0188 -23.0079 -23.0079 -22.8024 -22.8024 -22.2681 -22.2681 -22.2512 -22.2512 -22.2492 -22.2492 -22.1218 -22.1218 -21.9750 -21.9750 -21.9585 -21.9585 -21.8061 -21.8061 -21.7743 -21.7743 -20.3833 -20.3833 -20.2671 -20.2671 -12.7480 -12.7480 -12.7259 -12.7259 -12.5069 -12.5069 -12.4822 -12.4822 8.6556 8.6556 11.9671 11.9671 12.7588 12.7588 12.7639 12.7639 12.7907 12.7907 13.1817 13.1817 13.6276 13.6276 13.7880 13.7880 14.3705 14.3705 14.3773 14.3773 14.6872 14.6872 14.7192 14.7192 14.9446 14.9446 15.1213 15.1213 15.2627 15.2627 16.4304 16.4304 16.4935 16.4935 16.5755 16.5755 16.7013 16.7013 16.8343 16.8343 16.8447 16.8447 16.9981 16.9982 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3839 PWs) bands (ev): -48.6150 -48.6150 -48.4804 -48.4804 -48.4700 -48.4700 -48.4700 -48.4700 -46.0212 -46.0212 -45.9910 -45.9910 -23.1287 -23.1287 -23.0162 -23.0162 -23.0056 -23.0056 -22.8029 -22.8029 -22.2596 -22.2596 -22.2529 -22.2529 -22.2485 -22.2485 -22.1250 -22.1250 -21.9719 -21.9719 -21.9688 -21.9688 -21.8026 -21.8026 -21.7912 -21.7912 -20.3810 -20.3810 -20.2699 -20.2699 -12.7363 -12.7363 -12.7353 -12.7353 -12.4977 -12.4977 -12.4945 -12.4945 8.7559 8.7559 12.0339 12.0339 12.4770 12.4770 12.9274 12.9274 12.9554 12.9554 13.2476 13.2476 13.6079 13.6079 13.7761 13.7761 14.3552 14.3552 14.3953 14.3953 14.5732 14.5732 14.7496 14.7496 14.7770 14.7770 15.1330 15.1330 15.2332 15.2332 16.3951 16.3951 16.4074 16.4074 16.4696 16.4696 16.5528 16.5528 16.8252 16.8252 16.8699 16.8699 17.1002 17.1015 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 0.9998 0.9998 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3828 PWs) bands (ev): -48.5991 -48.5991 -48.4965 -48.4965 -48.4700 -48.4700 -48.4700 -48.4700 -46.0178 -46.0178 -45.9946 -45.9946 -23.0878 -23.0878 -23.0099 -23.0099 -22.9729 -22.9729 -22.8100 -22.8100 -22.2642 -22.2642 -22.2465 -22.2465 -22.2129 -22.2129 -22.1215 -22.1215 -22.0153 -22.0153 -21.9733 -21.9733 -21.8679 -21.8679 -21.8023 -21.8023 -20.3656 -20.3656 -20.2852 -20.2852 -12.7496 -12.7496 -12.6981 -12.6981 -12.5359 -12.5359 -12.4811 -12.4811 9.4192 9.4192 12.0675 12.0675 12.3433 12.3433 12.7923 12.7923 13.0663 13.0663 13.1798 13.1798 13.7865 13.7865 13.9885 13.9885 14.2262 14.2262 14.4673 14.4673 14.5838 14.5838 14.6355 14.6355 14.7650 14.7650 14.8500 14.8500 15.0501 15.0501 15.6944 15.6944 16.2394 16.2394 16.3034 16.3034 16.5368 16.5368 16.7938 16.7938 16.8682 16.8682 17.1564 17.1564 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 0.9992 0.9992 0.7142 0.7142 0.0000 0.0000 0.0000 0.0000 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 ( 3832 PWs) bands (ev): -48.5813 -48.5813 -48.5144 -48.5144 -48.4700 -48.4700 -48.4700 -48.4700 -46.0140 -46.0140 -45.9987 -45.9987 -23.0610 -23.0610 -23.0047 -23.0047 -22.9230 -22.9230 -22.8304 -22.8304 -22.2769 -22.2769 -22.2482 -22.2482 -22.1553 -22.1553 -22.0945 -22.0945 -22.0687 -22.0687 -21.9755 -21.9755 -21.9465 -21.9465 -21.8083 -21.8083 -20.3492 -20.3492 -20.3018 -20.3018 -12.7602 -12.7602 -12.6486 -12.6486 -12.5863 -12.5863 -12.4701 -12.4701 10.4758 10.4758 11.3096 11.3096 12.1992 12.1992 12.6266 12.6266 13.0444 13.0444 13.5391 13.5391 14.0470 14.0470 14.1132 14.1132 14.3696 14.3696 14.4736 14.4736 14.5770 14.5770 14.6339 14.6339 14.6815 14.6815 14.7212 14.7212 14.8557 14.8557 14.9528 14.9528 16.1595 16.1595 16.3294 16.3294 16.6244 16.6244 16.7247 16.7247 16.9933 16.9933 17.2478 17.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6218 0.6218 0.0013 0.0013 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 ( 3834 PWs) bands (ev): -48.5866 -48.5866 -48.5092 -48.5092 -48.4701 -48.4701 -48.4700 -48.4700 -46.0151 -46.0151 -45.9975 -45.9975 -23.0681 -23.0681 -23.0051 -23.0051 -22.9385 -22.9385 -22.8228 -22.8228 -22.2737 -22.2737 -22.2509 -22.2509 -22.1759 -22.1759 -22.0924 -22.0924 -22.0553 -22.0553 -21.9745 -21.9745 -21.9290 -21.9290 -21.8047 -21.8047 -20.3539 -20.3539 -20.2971 -20.2971 -12.7606 -12.7606 -12.6565 -12.6565 -12.5782 -12.5782 -12.4698 -12.4698 10.0974 10.0974 11.6424 11.6424 12.2234 12.2234 12.7463 12.7463 12.8375 12.8375 13.4157 13.4157 13.9411 13.9411 14.2198 14.2198 14.4188 14.4188 14.4894 14.4894 14.5464 14.5464 14.5959 14.5959 14.6300 14.6300 14.7864 14.7864 14.9802 14.9802 15.1567 15.1567 16.2210 16.2210 16.3493 16.3493 16.4686 16.4686 16.6471 16.6471 17.1230 17.1230 17.2571 17.2571 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 0.9963 0.9963 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 = 0.0000 0.1925-0.2722 ( 3821 PWs) bands (ev): -48.6060 -48.6060 -48.4896 -48.4896 -48.4700 -48.4700 -48.4699 -48.4699 -46.0193 -46.0193 -45.9931 -45.9931 -23.1052 -23.1052 -23.0123 -23.0123 -22.9861 -22.9861 -22.8062 -22.8062 -22.2632 -22.2632 -22.2548 -22.2548 -22.2232 -22.2232 -22.1206 -22.1206 -22.0014 -22.0014 -21.9663 -21.9663 -21.8511 -21.8511 -21.7897 -21.7897 -20.3718 -20.3718 -20.2789 -20.2789 -12.7527 -12.7527 -12.7021 -12.7021 -12.5316 -12.5316 -12.4777 -12.4777 9.1404 9.1404 12.0504 12.0504 12.5647 12.5647 12.6980 12.6980 12.9235 12.9235 13.1013 13.1013 13.7083 13.7083 13.9612 13.9612 14.4196 14.4196 14.4695 14.4695 14.5478 14.5478 14.6684 14.6684 14.8437 14.8437 14.9469 14.9469 15.1158 15.1158 15.9300 15.9300 16.3848 16.3848 16.4860 16.4860 16.5709 16.5709 16.6440 16.6440 16.8201 16.8201 17.0929 17.0929 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 0.7989 0.7989 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 ( 3831 PWs) bands (ev): -48.5991 -48.5991 -48.4966 -48.4966 -48.4700 -48.4700 -48.4700 -48.4700 -46.0178 -46.0178 -45.9946 -45.9946 -23.0939 -23.0939 -23.0120 -23.0120 -22.9618 -22.9618 -22.8117 -22.8117 -22.2709 -22.2709 -22.2558 -22.2558 -22.1940 -22.1940 -22.1130 -22.1130 -22.0307 -22.0307 -21.9628 -21.9628 -21.8944 -21.8944 -21.7834 -21.7834 -20.3648 -20.3648 -20.2862 -20.2862 -12.7571 -12.7571 -12.6831 -12.6831 -12.5527 -12.5527 -12.4717 -12.4717 9.5042 9.5042 11.7827 11.7827 12.4274 12.4274 12.8135 12.8135 12.8194 12.8194 13.1613 13.1613 13.8666 13.8666 14.0061 14.0061 14.4710 14.4710 14.5005 14.5005 14.5537 14.5537 14.6735 14.6735 14.6996 14.6996 14.8975 14.8975 15.1413 15.1413 15.5530 15.5530 16.5840 16.5840 16.6216 16.6216 16.7597 16.7597 16.8076 16.8076 16.8421 16.8421 16.9423 16.9423 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 0.0705 0.0705 0.0000 0.0000 0.0000 0.0000 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 ( 3828 PWs) bands (ev): -48.5991 -48.5991 -48.4965 -48.4965 -48.4700 -48.4700 -48.4700 -48.4700 -46.0178 -46.0178 -45.9946 -45.9946 -23.0878 -23.0878 -23.0099 -23.0099 -22.9729 -22.9729 -22.8100 -22.8100 -22.2642 -22.2642 -22.2465 -22.2465 -22.2128 -22.2128 -22.1215 -22.1215 -22.0153 -22.0153 -21.9733 -21.9733 -21.8679 -21.8679 -21.8023 -21.8023 -20.3656 -20.3656 -20.2852 -20.2852 -12.7496 -12.7496 -12.6981 -12.6981 -12.5359 -12.5359 -12.4811 -12.4811 9.4192 9.4192 12.0675 12.0675 12.3433 12.3433 12.7923 12.7923 13.0663 13.0663 13.1798 13.1798 13.7865 13.7865 13.9885 13.9885 14.2262 14.2262 14.4673 14.4673 14.5838 14.5838 14.6355 14.6355 14.7650 14.7650 14.8500 14.8500 15.0501 15.0501 15.6944 15.6944 16.2394 16.2394 16.3034 16.3034 16.5368 16.5368 16.7938 16.7938 16.8682 16.8682 17.1564 17.1564 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 0.9992 0.9992 0.7141 0.7141 0.0000 0.0000 0.0000 0.0000 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 ( 3856 PWs) bands (ev): -48.5866 -48.5866 -48.5090 -48.5090 -48.4701 -48.4701 -48.4700 -48.4700 -46.0151 -46.0151 -45.9975 -45.9975 -23.0579 -23.0579 -23.0069 -23.0069 -22.9530 -22.9530 -22.8185 -22.8185 -22.2550 -22.2550 -22.2283 -22.2283 -22.2082 -22.2082 -22.1290 -22.1290 -22.0220 -22.0220 -22.0060 -22.0060 -21.8645 -21.8645 -21.8417 -21.8417 -20.3554 -20.3554 -20.2956 -20.2956 -12.7229 -12.7229 -12.7211 -12.7211 -12.5137 -12.5137 -12.5080 -12.5080 9.8670 9.8670 12.1125 12.1125 12.3696 12.3696 12.6618 12.6618 13.3438 13.3438 13.4345 13.4345 13.7444 13.7444 13.9159 13.9159 14.1061 14.1061 14.5412 14.5412 14.5563 14.5563 14.5778 14.5778 14.6539 14.6539 14.7148 14.7148 14.7312 14.7312 15.3999 15.3999 15.8913 15.8913 15.9638 15.9638 16.5482 16.5482 16.8301 16.8301 16.9098 16.9098 17.2934 17.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3846 PWs) bands (ev): -48.5673 -48.5673 -48.5285 -48.5285 -48.4701 -48.4701 -48.4701 -48.4701 -46.0108 -46.0108 -46.0020 -46.0020 -23.0327 -23.0327 -23.0042 -23.0042 -22.9105 -22.9105 -22.8425 -22.8425 -22.2713 -22.2713 -22.2178 -22.2178 -22.1741 -22.1741 -22.1008 -22.1008 -22.0723 -22.0723 -22.0113 -22.0113 -21.9103 -21.9103 -21.8495 -21.8495 -20.3398 -20.3398 -20.3111 -20.3111 -12.7473 -12.7473 -12.6759 -12.6759 -12.5570 -12.5570 -12.4856 -12.4856 10.7270 10.7270 11.9325 11.9325 12.0762 12.0762 12.3030 12.3030 13.4978 13.4978 13.6601 13.6601 13.8260 13.8260 14.0288 14.0288 14.1252 14.1252 14.3917 14.3917 14.4620 14.4620 14.4926 14.4926 14.6578 14.6578 14.7908 14.7908 14.8210 14.8210 14.8978 14.8978 15.6422 15.6422 15.8233 15.8233 16.5521 16.5521 16.7266 16.7266 16.9472 16.9472 17.1811 17.1811 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 0.9948 0.9948 0.9545 0.9545 0.0691 0.0691 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 ( 3833 PWs) bands (ev): -48.5672 -48.5672 -48.5286 -48.5286 -48.4701 -48.4701 -48.4700 -48.4700 -46.0108 -46.0108 -46.0019 -46.0019 -23.0376 -23.0376 -22.9991 -22.9991 -22.9065 -22.9065 -22.8461 -22.8461 -22.2836 -22.2836 -22.2268 -22.2268 -22.1583 -22.1583 -22.1108 -22.1108 -22.0374 -22.0374 -21.9994 -21.9994 -21.9546 -21.9546 -21.8372 -21.8372 -20.3391 -20.3391 -20.3119 -20.3119 -12.7610 -12.7610 -12.6235 -12.6235 -12.6094 -12.6094 -12.4716 -12.4716 11.0265 11.0265 11.6769 11.6769 11.7459 11.7459 12.4528 12.4528 13.1590 13.1590 13.6041 13.6041 14.0082 14.0082 14.1546 14.1546 14.2110 14.2110 14.4028 14.4028 14.4250 14.4250 14.5703 14.5703 14.7522 14.7522 14.7656 14.7656 14.8639 14.8639 14.9946 14.9946 15.6140 15.6140 16.1104 16.1104 16.3499 16.3499 16.4180 16.4180 17.2140 17.2140 17.3543 17.3543 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 0.9997 0.9997 0.9992 0.9992 0.4729 0.4729 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 k = 0.0000 0.3849-0.3402 ( 3834 PWs) bands (ev): -48.5866 -48.5866 -48.5091 -48.5091 -48.4701 -48.4701 -48.4700 -48.4700 -46.0151 -46.0151 -45.9975 -45.9975 -23.0681 -23.0681 -23.0051 -23.0051 -22.9385 -22.9385 -22.8228 -22.8228 -22.2737 -22.2737 -22.2509 -22.2509 -22.1759 -22.1759 -22.0923 -22.0923 -22.0553 -22.0553 -21.9745 -21.9745 -21.9290 -21.9290 -21.8047 -21.8047 -20.3539 -20.3539 -20.2971 -20.2971 -12.7606 -12.7606 -12.6565 -12.6565 -12.5782 -12.5782 -12.4698 -12.4698 10.0974 10.0974 11.6424 11.6424 12.2234 12.2234 12.7463 12.7463 12.8375 12.8375 13.4157 13.4157 13.9411 13.9411 14.2198 14.2198 14.4188 14.4188 14.4894 14.4894 14.5464 14.5464 14.5959 14.5959 14.6300 14.6300 14.7864 14.7864 14.9802 14.9802 15.1567 15.1567 16.2210 16.2210 16.3493 16.3493 16.4686 16.4686 16.6471 16.6471 17.1230 17.1230 17.2571 17.2571 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 0.9963 0.9963 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 = 0.0000-0.5774 0.2041 ( 3828 PWs) bands (ev): -48.5865 -48.5865 -48.5093 -48.5093 -48.4700 -48.4700 -48.4700 -48.4700 -46.0151 -46.0151 -45.9974 -45.9974 -23.0763 -23.0763 -23.0086 -23.0086 -22.9195 -22.9195 -22.8284 -22.8284 -22.2767 -22.2767 -22.2591 -22.2591 -22.1291 -22.1291 -22.0965 -22.0965 -22.0883 -22.0883 -21.9647 -21.9647 -21.9562 -21.9562 -21.7871 -21.7871 -20.3523 -20.3523 -20.2988 -20.2988 -12.7613 -12.7613 -12.6483 -12.6483 -12.5888 -12.5888 -12.4668 -12.4668 10.5533 10.5533 10.8741 10.8741 12.1505 12.1505 12.8601 12.8601 12.8693 12.8693 13.5153 13.5153 14.1068 14.1068 14.1772 14.1772 14.4405 14.4405 14.4891 14.4891 14.6204 14.6204 14.6606 14.6606 14.6619 14.6619 14.7244 14.7244 14.8604 14.8604 15.0116 15.0116 16.7981 16.7981 16.8403 16.8403 16.8901 16.8901 16.9035 16.9035 16.9424 16.9424 17.0455 17.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5377 0.5377 0.0000 0.0000 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 ( 3832 PWs) bands (ev): -48.5814 -48.5814 -48.5144 -48.5144 -48.4701 -48.4701 -48.4700 -48.4700 -46.0140 -46.0140 -45.9987 -45.9987 -23.0610 -23.0610 -23.0047 -23.0047 -22.9230 -22.9230 -22.8304 -22.8304 -22.2769 -22.2769 -22.2482 -22.2482 -22.1553 -22.1553 -22.0945 -22.0945 -22.0687 -22.0687 -21.9755 -21.9755 -21.9466 -21.9466 -21.8083 -21.8083 -20.3492 -20.3492 -20.3018 -20.3018 -12.7602 -12.7602 -12.6486 -12.6486 -12.5863 -12.5863 -12.4701 -12.4701 10.4758 10.4758 11.3096 11.3096 12.1992 12.1992 12.6266 12.6266 13.0444 13.0444 13.5391 13.5391 14.0470 14.0470 14.1132 14.1132 14.3696 14.3696 14.4736 14.4736 14.5770 14.5770 14.6340 14.6340 14.6815 14.6815 14.7212 14.7212 14.8557 14.8557 14.9528 14.9528 16.1595 16.1595 16.3294 16.3294 16.6244 16.6244 16.7247 16.7247 16.9933 16.9933 17.2478 17.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6216 0.6216 0.0013 0.0013 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 ( 3846 PWs) bands (ev): -48.5673 -48.5673 -48.5285 -48.5285 -48.4701 -48.4701 -48.4701 -48.4701 -46.0108 -46.0108 -46.0020 -46.0020 -23.0327 -23.0327 -23.0042 -23.0042 -22.9105 -22.9105 -22.8425 -22.8425 -22.2713 -22.2713 -22.2178 -22.2178 -22.1741 -22.1741 -22.1008 -22.1008 -22.0723 -22.0723 -22.0113 -22.0113 -21.9103 -21.9103 -21.8495 -21.8495 -20.3398 -20.3398 -20.3111 -20.3111 -12.7473 -12.7473 -12.6759 -12.6759 -12.5570 -12.5570 -12.4856 -12.4856 10.7270 10.7270 11.9325 11.9325 12.0762 12.0762 12.3030 12.3030 13.4978 13.4978 13.6601 13.6601 13.8260 13.8260 14.0288 14.0288 14.1252 14.1252 14.3917 14.3917 14.4620 14.4620 14.4926 14.4926 14.6578 14.6578 14.7908 14.7908 14.8210 14.8210 14.8978 14.8978 15.6422 15.6422 15.8233 15.8233 16.5521 16.5521 16.7266 16.7266 16.9472 16.9472 17.1811 17.1811 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 0.9948 0.9948 0.9545 0.9545 0.0691 0.0691 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 ( 3860 PWs) bands (ev): -48.5479 -48.5479 -48.5479 -48.5479 -48.4701 -48.4701 -48.4701 -48.4701 -46.0064 -46.0064 -46.0064 -46.0064 -23.0146 -23.0146 -23.0146 -23.0146 -22.8727 -22.8727 -22.8727 -22.8727 -22.2416 -22.2416 -22.2416 -22.2416 -22.1335 -22.1335 -22.1334 -22.1334 -22.0588 -22.0588 -22.0588 -22.0588 -21.8788 -21.8788 -21.8787 -21.8787 -20.3255 -20.3255 -20.3255 -20.3255 -12.7161 -12.7161 -12.7161 -12.7161 -12.5170 -12.5170 -12.5170 -12.5170 11.3425 11.3425 11.3425 11.3425 12.2698 12.2698 12.2698 12.2698 13.8545 13.8545 13.8545 13.8545 13.9078 13.9078 13.9078 13.9078 14.0397 14.0397 14.0397 14.0397 14.5225 14.5225 14.5225 14.5225 14.5915 14.5915 14.5915 14.5915 14.8486 14.8486 14.8486 14.8486 15.4863 15.4863 15.4863 15.4863 16.8484 16.8484 16.8484 16.8484 17.1058 17.1058 17.1059 17.1059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7348 0.7348 0.7346 0.7346 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 ( 3828 PWs) bands (ev): -48.5991 -48.5991 -48.4965 -48.4965 -48.4700 -48.4700 -48.4700 -48.4700 -46.0178 -46.0178 -45.9946 -45.9946 -23.0878 -23.0878 -23.0099 -23.0099 -22.9729 -22.9729 -22.8100 -22.8100 -22.2642 -22.2642 -22.2465 -22.2465 -22.2129 -22.2129 -22.1215 -22.1215 -22.0153 -22.0153 -21.9733 -21.9733 -21.8679 -21.8679 -21.8023 -21.8023 -20.3656 -20.3656 -20.2852 -20.2852 -12.7496 -12.7496 -12.6981 -12.6981 -12.5359 -12.5359 -12.4811 -12.4811 9.4192 9.4192 12.0675 12.0675 12.3433 12.3433 12.7923 12.7923 13.0663 13.0663 13.1798 13.1798 13.7865 13.7865 13.9885 13.9885 14.2262 14.2262 14.4673 14.4673 14.5838 14.5838 14.6355 14.6355 14.7650 14.7650 14.8500 14.8500 15.0501 15.0501 15.6944 15.6944 16.2394 16.2394 16.3034 16.3034 16.5368 16.5368 16.7938 16.7938 16.8682 16.8682 17.1564 17.1564 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 0.9992 0.9992 0.7142 0.7142 0.0000 0.0000 0.0000 0.0000 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 ( 3821 PWs) bands (ev): -48.6060 -48.6060 -48.4895 -48.4895 -48.4700 -48.4700 -48.4699 -48.4699 -46.0193 -46.0193 -45.9931 -45.9931 -23.1052 -23.1052 -23.0123 -23.0123 -22.9860 -22.9860 -22.8062 -22.8062 -22.2632 -22.2632 -22.2548 -22.2548 -22.2232 -22.2232 -22.1206 -22.1206 -22.0014 -22.0014 -21.9663 -21.9663 -21.8511 -21.8511 -21.7897 -21.7897 -20.3718 -20.3718 -20.2789 -20.2789 -12.7527 -12.7527 -12.7021 -12.7021 -12.5316 -12.5316 -12.4777 -12.4777 9.1404 9.1404 12.0504 12.0504 12.5647 12.5647 12.6980 12.6980 12.9235 12.9235 13.1013 13.1013 13.7083 13.7083 13.9612 13.9612 14.4196 14.4196 14.4695 14.4695 14.5478 14.5478 14.6684 14.6684 14.8437 14.8437 14.9469 14.9469 15.1158 15.1158 15.9300 15.9300 16.3848 16.3848 16.4860 16.4860 16.5709 16.5709 16.6441 16.6441 16.8201 16.8201 17.0929 17.0929 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 0.7988 0.7988 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 ( 3841 PWs) bands (ev): -48.5814 -48.5814 -48.5143 -48.5143 -48.4701 -48.4701 -48.4700 -48.4700 -46.0139 -46.0139 -45.9987 -45.9987 -23.0534 -23.0534 -23.0033 -23.0033 -22.9381 -22.9381 -22.8256 -22.8256 -22.2749 -22.2749 -22.2278 -22.2278 -22.1923 -22.1923 -22.0963 -22.0963 -22.0549 -22.0549 -21.9878 -21.9878 -21.9113 -21.9113 -21.8274 -21.8274 -20.3506 -20.3506 -20.3004 -20.3004 -12.7555 -12.7555 -12.6672 -12.6672 -12.5663 -12.5663 -12.4766 -12.4766 10.1869 10.1869 12.0617 12.0617 12.1068 12.1068 12.4820 12.4820 13.1425 13.1425 13.4771 13.4771 13.9387 13.9387 14.0432 14.0432 14.2396 14.2396 14.4314 14.4314 14.4889 14.4889 14.5797 14.5797 14.6656 14.6656 14.8187 14.8187 14.9880 14.9880 15.0985 15.0985 15.8523 15.8523 16.1232 16.1232 16.4383 16.4383 16.6231 16.6231 17.0604 17.0604 17.3547 17.3547 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 0.9613 0.9613 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 0.2887-0.6124 ( 3834 PWs) bands (ev): -48.5672 -48.5672 -48.5285 -48.5285 -48.4701 -48.4701 -48.4701 -48.4701 -46.0108 -46.0108 -46.0019 -46.0019 -23.0367 -23.0367 -23.0005 -23.0005 -22.9059 -22.9059 -22.8462 -22.8462 -22.2863 -22.2863 -22.2202 -22.2202 -22.1588 -22.1588 -22.1151 -22.1151 -22.0420 -22.0420 -21.9960 -21.9960 -21.9512 -21.9512 -21.8385 -21.8385 -20.3390 -20.3390 -20.3119 -20.3119 -12.7609 -12.7609 -12.6241 -12.6241 -12.6089 -12.6089 -12.4716 -12.4716 11.1222 11.1222 11.3458 11.3458 12.0918 12.0918 12.3295 12.3295 13.2071 13.2071 13.6858 13.6858 13.8547 13.8547 14.1699 14.1699 14.2347 14.2347 14.3415 14.3415 14.4179 14.4179 14.5684 14.5684 14.6891 14.6891 14.8364 14.8364 14.9076 14.9076 15.0404 15.0404 15.5968 15.5968 16.0232 16.0232 16.3616 16.3616 16.4851 16.4851 17.2870 17.2870 17.3701 17.3701 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 0.8713 0.8713 0.0347 0.0347 0.0000 0.0000 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 ( 3832 PWs) bands (ev): -48.5814 -48.5814 -48.5144 -48.5144 -48.4700 -48.4700 -48.4700 -48.4700 -46.0140 -46.0140 -45.9987 -45.9987 -23.0610 -23.0610 -23.0047 -23.0047 -22.9230 -22.9230 -22.8304 -22.8304 -22.2769 -22.2769 -22.2482 -22.2482 -22.1553 -22.1553 -22.0945 -22.0945 -22.0687 -22.0687 -21.9755 -21.9755 -21.9465 -21.9465 -21.8083 -21.8083 -20.3492 -20.3492 -20.3018 -20.3018 -12.7602 -12.7602 -12.6486 -12.6486 -12.5863 -12.5863 -12.4701 -12.4701 10.4758 10.4758 11.3096 11.3096 12.1992 12.1992 12.6266 12.6266 13.0444 13.0444 13.5391 13.5391 14.0470 14.0470 14.1132 14.1132 14.3696 14.3696 14.4736 14.4736 14.5770 14.5770 14.6340 14.6340 14.6815 14.6815 14.7212 14.7212 14.8557 14.8557 14.9528 14.9528 16.1595 16.1595 16.3294 16.3294 16.6244 16.6244 16.7247 16.7247 16.9933 16.9933 17.2477 17.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6216 0.6216 0.0013 0.0013 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 ( 3834 PWs) bands (ev): -48.5866 -48.5866 -48.5091 -48.5091 -48.4701 -48.4701 -48.4700 -48.4700 -46.0151 -46.0151 -45.9975 -45.9975 -23.0681 -23.0681 -23.0051 -23.0051 -22.9385 -22.9385 -22.8228 -22.8228 -22.2737 -22.2737 -22.2509 -22.2509 -22.1759 -22.1759 -22.0923 -22.0923 -22.0553 -22.0553 -21.9745 -21.9745 -21.9290 -21.9290 -21.8047 -21.8047 -20.3539 -20.3539 -20.2971 -20.2971 -12.7606 -12.7606 -12.6565 -12.6565 -12.5782 -12.5782 -12.4698 -12.4698 10.0974 10.0974 11.6424 11.6424 12.2234 12.2234 12.7463 12.7463 12.8375 12.8375 13.4157 13.4157 13.9411 13.9411 14.2198 14.2198 14.4188 14.4188 14.4894 14.4894 14.5464 14.5464 14.5959 14.5959 14.6300 14.6300 14.7864 14.7864 14.9802 14.9802 15.1567 15.1567 16.2210 16.2210 16.3493 16.3493 16.4686 16.4686 16.6471 16.6471 17.1230 17.1230 17.2571 17.2571 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 0.9963 0.9963 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 0.5443 ( 3841 PWs) bands (ev): -48.5814 -48.5814 -48.5143 -48.5143 -48.4701 -48.4701 -48.4700 -48.4700 -46.0139 -46.0139 -45.9987 -45.9987 -23.0534 -23.0534 -23.0033 -23.0033 -22.9381 -22.9381 -22.8256 -22.8256 -22.2749 -22.2749 -22.2278 -22.2278 -22.1923 -22.1923 -22.0963 -22.0963 -22.0549 -22.0549 -21.9878 -21.9878 -21.9113 -21.9113 -21.8274 -21.8274 -20.3506 -20.3506 -20.3004 -20.3004 -12.7555 -12.7555 -12.6672 -12.6672 -12.5663 -12.5663 -12.4766 -12.4766 10.1869 10.1869 12.0617 12.0617 12.1068 12.1068 12.4820 12.4820 13.1425 13.1425 13.4771 13.4771 13.9387 13.9387 14.0432 14.0432 14.2396 14.2396 14.4314 14.4314 14.4889 14.4889 14.5797 14.5797 14.6656 14.6656 14.8187 14.8187 14.9880 14.9880 15.0985 15.0985 15.8523 15.8523 16.1232 16.1232 16.4383 16.4383 16.6231 16.6231 17.0604 17.0604 17.3547 17.3547 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 0.9613 0.9613 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 = 0.1667-0.6736-0.4763 ( 3846 PWs) bands (ev): -48.5673 -48.5673 -48.5285 -48.5285 -48.4701 -48.4701 -48.4701 -48.4701 -46.0108 -46.0108 -46.0020 -46.0020 -23.0327 -23.0327 -23.0042 -23.0042 -22.9105 -22.9105 -22.8425 -22.8425 -22.2713 -22.2713 -22.2178 -22.2178 -22.1741 -22.1741 -22.1008 -22.1008 -22.0723 -22.0723 -22.0113 -22.0113 -21.9103 -21.9103 -21.8495 -21.8495 -20.3398 -20.3398 -20.3111 -20.3111 -12.7473 -12.7473 -12.6759 -12.6759 -12.5570 -12.5570 -12.4856 -12.4856 10.7270 10.7270 11.9325 11.9325 12.0762 12.0762 12.3030 12.3030 13.4978 13.4978 13.6601 13.6601 13.8260 13.8260 14.0288 14.0288 14.1252 14.1252 14.3917 14.3917 14.4620 14.4620 14.4926 14.4926 14.6578 14.6578 14.7908 14.7908 14.8210 14.8210 14.8978 14.8978 15.6422 15.6422 15.8233 15.8233 16.5521 16.5521 16.7266 16.7266 16.9472 16.9472 17.1811 17.1811 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 0.9948 0.9948 0.9545 0.9545 0.0691 0.0691 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 ( 3840 PWs) bands (ev): -48.5479 -48.5479 -48.5479 -48.5479 -48.4701 -48.4701 -48.4701 -48.4701 -46.0064 -46.0064 -46.0064 -46.0064 -23.0203 -23.0203 -23.0050 -23.0050 -22.8827 -22.8827 -22.8664 -22.8664 -22.2843 -22.2843 -22.1937 -22.1937 -22.1652 -22.1652 -22.1308 -22.1308 -22.0450 -22.0450 -22.0194 -22.0194 -21.9265 -21.9265 -21.8602 -21.8602 -20.3273 -20.3273 -20.3236 -20.3236 -12.7546 -12.7546 -12.6521 -12.6521 -12.5801 -12.5801 -12.4789 -12.4789 11.5166 11.5166 11.5336 11.5336 11.9920 11.9920 12.0271 12.0271 13.5839 13.5839 13.6611 13.6611 13.8807 13.8807 13.9020 13.9020 14.1730 14.1730 14.1801 14.1801 14.4463 14.4463 14.4507 14.4507 14.7860 14.7860 14.8371 14.8371 14.9757 14.9757 14.9829 14.9829 15.5495 15.5495 15.5518 15.5518 16.4267 16.4267 16.4942 16.4942 17.2757 17.2757 17.2872 17.2873 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 0.9964 0.9964 0.8658 0.8658 0.0002 0.0002 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 k = 0.1667-0.6736-0.0680 ( 3834 PWs) bands (ev): -48.5672 -48.5672 -48.5285 -48.5285 -48.4701 -48.4701 -48.4701 -48.4701 -46.0108 -46.0108 -46.0019 -46.0019 -23.0367 -23.0367 -23.0005 -23.0005 -22.9059 -22.9059 -22.8462 -22.8462 -22.2863 -22.2863 -22.2202 -22.2202 -22.1588 -22.1588 -22.1151 -22.1151 -22.0420 -22.0420 -21.9960 -21.9960 -21.9512 -21.9512 -21.8385 -21.8385 -20.3390 -20.3390 -20.3119 -20.3119 -12.7609 -12.7609 -12.6241 -12.6241 -12.6089 -12.6089 -12.4716 -12.4716 11.1222 11.1222 11.3458 11.3458 12.0918 12.0918 12.3295 12.3295 13.2071 13.2071 13.6858 13.6858 13.8547 13.8547 14.1699 14.1699 14.2347 14.2347 14.3415 14.3415 14.4179 14.4179 14.5684 14.5684 14.6891 14.6891 14.8364 14.8364 14.9077 14.9077 15.0404 15.0404 15.5968 15.5968 16.0232 16.0232 16.3616 16.3616 16.4851 16.4851 17.2870 17.2870 17.3701 17.3701 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 0.8713 0.8713 0.0347 0.0347 0.0000 0.0000 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 ( 3833 PWs) bands (ev): -48.5672 -48.5672 -48.5285 -48.5285 -48.4701 -48.4701 -48.4701 -48.4701 -46.0108 -46.0108 -46.0019 -46.0019 -23.0376 -23.0376 -22.9991 -22.9991 -22.9065 -22.9065 -22.8461 -22.8461 -22.2836 -22.2836 -22.2268 -22.2268 -22.1582 -22.1582 -22.1108 -22.1108 -22.0374 -22.0374 -21.9994 -21.9994 -21.9546 -21.9546 -21.8372 -21.8372 -20.3391 -20.3391 -20.3119 -20.3119 -12.7610 -12.7610 -12.6235 -12.6235 -12.6094 -12.6094 -12.4716 -12.4716 11.0265 11.0265 11.6769 11.6769 11.7459 11.7459 12.4528 12.4528 13.1590 13.1590 13.6041 13.6041 14.0082 14.0082 14.1546 14.1546 14.2110 14.2110 14.4028 14.4028 14.4250 14.4250 14.5703 14.5703 14.7522 14.7522 14.7656 14.7656 14.8639 14.8639 14.9946 14.9946 15.6140 15.6140 16.1104 16.1104 16.3499 16.3499 16.4180 16.4180 17.2140 17.2140 17.3543 17.3543 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 0.9997 0.9997 0.9992 0.9992 0.4730 0.4730 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 k = 0.3333-0.5774 0.2041 ( 3834 PWs) bands (ev): -48.5672 -48.5672 -48.5285 -48.5285 -48.4701 -48.4701 -48.4701 -48.4701 -46.0108 -46.0108 -46.0019 -46.0019 -23.0367 -23.0367 -23.0005 -23.0005 -22.9059 -22.9059 -22.8462 -22.8462 -22.2863 -22.2863 -22.2202 -22.2202 -22.1588 -22.1588 -22.1151 -22.1151 -22.0420 -22.0420 -21.9960 -21.9960 -21.9512 -21.9512 -21.8385 -21.8385 -20.3390 -20.3390 -20.3119 -20.3119 -12.7609 -12.7609 -12.6241 -12.6241 -12.6089 -12.6089 -12.4716 -12.4716 11.1222 11.1222 11.3458 11.3458 12.0918 12.0918 12.3295 12.3295 13.2071 13.2071 13.6858 13.6858 13.8547 13.8547 14.1699 14.1699 14.2347 14.2347 14.3415 14.3415 14.4179 14.4179 14.5684 14.5684 14.6891 14.6891 14.8364 14.8364 14.9077 14.9077 15.0404 15.0404 15.5968 15.5968 16.0232 16.0232 16.3616 16.3616 16.4851 16.4851 17.2870 17.2870 17.3701 17.3701 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 0.8714 0.8714 0.0347 0.0347 0.0000 0.0000 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 14.8624 ev ! total energy = -832.46081315 Ry Harris-Foulkes estimate = -832.46081315 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.84606613 Ry hartree contribution = 164.77020978 Ry xc contribution = -164.33572285 Ry ewald contribution = -566.04842336 Ry smearing contrib. (-TS) = -0.00081057 Ry convergence has been achieved in 15 iterations Writing output data file HfV2.save init_run : 3.04s CPU 3.20s WALL ( 1 calls) electrons : 138.76s CPU 142.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.65s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 117.44s CPU 118.83s WALL ( 15 calls) sum_band : 18.62s CPU 20.05s WALL ( 15 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.19s CPU 0.19s WALL ( 16 calls) newd : 2.44s CPU 3.80s WALL ( 16 calls) mix_rho : 0.10s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 992 calls) cegterg : 114.08s CPU 115.32s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.43s CPU 3.39s WALL ( 480 calls) addusdens : 1.38s CPU 2.67s WALL ( 15 calls) Called by *egterg: h_psi : 63.83s CPU 64.61s WALL ( 2526 calls) s_psi : 4.72s CPU 4.71s WALL ( 2526 calls) g_psi : 0.12s CPU 0.10s WALL ( 2014 calls) cdiaghg : 37.96s CPU 38.37s WALL ( 2494 calls) cegterg:over : 3.37s CPU 3.51s WALL ( 2014 calls) cegterg:upda : 2.83s CPU 2.88s WALL ( 2014 calls) cegterg:last : 0.91s CPU 0.90s WALL ( 480 calls) cdiaghg:chol : 2.30s CPU 2.29s WALL ( 2494 calls) cdiaghg:inve : 1.69s CPU 1.70s WALL ( 2494 calls) cdiaghg:para : 3.00s CPU 2.99s WALL ( 4988 calls) Called by h_psi: h_psi:vloc : 53.84s CPU 54.53s WALL ( 2526 calls) h_psi:vnl : 9.85s CPU 9.92s WALL ( 2526 calls) add_vuspsi : 5.60s CPU 5.61s WALL ( 2526 calls) General routines calbec : 5.85s CPU 5.88s WALL ( 3006 calls) fft : 0.39s CPU 0.38s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 56.67s CPU 57.36s WALL ( 564504 calls) interpolate : 0.13s CPU 0.13s WALL ( 124 calls) Parallel routines fft_scatter : 18.60s CPU 18.55s WALL ( 565108 calls) PWSCF : 2m25.86s CPU 2m31.58s WALL This run was terminated on: 18:59:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=