Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:25: 4 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 43 31 9 1132 691 110 Max 44 32 11 1136 705 113 Sum 1555 1135 337 40821 25101 4015 bravais-lattice index = 14 lattice parameter (alat) = 9.2281 a.u. unit-cell volume = 555.6691 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 9.228060 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 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: 40821 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 25101 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 186, 76) NL pseudopotentials 0.29 Mb ( 93, 204) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1134) G-vector shells 0.00 Mb ( 339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 186, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.47 Mb ( 204, 2, 76) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 63.99537, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs total energy = -651.29027391 Ry Harris-Foulkes estimate = -653.07118458 Ry estimated scf accuracy < 2.07488698 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 6.3 total cpu time spent up to now is 20.0 secs total energy = -645.50260282 Ry Harris-Foulkes estimate = -661.26513660 Ry estimated scf accuracy < 98.19436298 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 5.6 total cpu time spent up to now is 30.6 secs total energy = -652.79826253 Ry Harris-Foulkes estimate = -652.83649775 Ry estimated scf accuracy < 0.24617828 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 1.5 total cpu time spent up to now is 35.2 secs total energy = -652.79876606 Ry Harris-Foulkes estimate = -652.80811133 Ry estimated scf accuracy < 0.04757078 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 2.9 total cpu time spent up to now is 40.3 secs total energy = -652.80299799 Ry Harris-Foulkes estimate = -652.80672716 Ry estimated scf accuracy < 0.03057356 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 1.6 total cpu time spent up to now is 44.9 secs total energy = -652.80567442 Ry Harris-Foulkes estimate = -652.80570189 Ry estimated scf accuracy < 0.00055356 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.65E-07, avg # of iterations = 5.1 total cpu time spent up to now is 54.6 secs total energy = -652.80625781 Ry Harris-Foulkes estimate = -652.80703159 Ry estimated scf accuracy < 0.00231043 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-07, avg # of iterations = 2.9 total cpu time spent up to now is 61.0 secs total energy = -652.80648216 Ry Harris-Foulkes estimate = -652.80648491 Ry estimated scf accuracy < 0.00009437 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.3 total cpu time spent up to now is 65.5 secs total energy = -652.80645193 Ry Harris-Foulkes estimate = -652.80648977 Ry estimated scf accuracy < 0.00011907 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 70.3 secs total energy = -652.80646434 Ry Harris-Foulkes estimate = -652.80646479 Ry estimated scf accuracy < 0.00000100 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 4.8 total cpu time spent up to now is 79.8 secs total energy = -652.80646660 Ry Harris-Foulkes estimate = -652.80646667 Ry estimated scf accuracy < 0.00000035 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 1.1 total cpu time spent up to now is 84.2 secs total energy = -652.80646661 Ry Harris-Foulkes estimate = -652.80646662 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 3.1 total cpu time spent up to now is 89.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -46.5364 -46.5364 -46.4502 -46.4502 -20.9460 -20.9460 -20.7075 -20.7075 -13.3494 -13.3494 -13.3494 -13.3494 -12.9025 -12.9025 -12.9025 -12.9025 6.6851 6.6851 10.9104 10.9104 11.3152 11.3152 11.3607 11.3607 11.3607 11.3607 12.1672 12.1672 12.3411 12.3411 12.3411 12.3411 12.4624 12.4624 12.4624 12.4624 13.5915 13.5915 13.5915 13.5915 13.9590 13.9590 13.9590 13.9590 14.0888 14.0888 14.0888 14.0888 14.0912 14.0912 14.2000 14.2000 14.2000 14.2000 14.2092 14.2092 14.2877 14.2877 14.6321 14.6321 14.6321 14.6321 15.1901 15.1901 15.2434 15.2434 15.2434 15.2434 15.8665 15.8665 16.4022 16.4022 16.4609 16.4609 16.4609 16.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3116 PWs) bands (ev): -46.5322 -46.5322 -46.4545 -46.4545 -20.9348 -20.9348 -20.7203 -20.7203 -13.3625 -13.3625 -13.3209 -13.3209 -12.9327 -12.9327 -12.8886 -12.8886 7.0235 7.0235 10.9406 10.9406 11.3261 11.3261 11.3555 11.3555 11.4056 11.4056 12.0250 12.0250 12.2906 12.2906 12.3565 12.3565 12.5072 12.5072 12.5076 12.5076 13.4237 13.4237 13.4361 13.4361 13.6321 13.6321 13.7931 13.7931 13.8081 13.8081 14.0582 14.0582 14.0942 14.0942 14.1824 14.1824 14.2096 14.2096 14.2906 14.2906 14.3564 14.3564 14.6492 14.6492 14.7471 14.7471 14.9770 14.9770 15.2263 15.2263 15.4812 15.4812 15.5276 15.5276 16.3075 16.3075 16.3608 16.3608 17.4751 17.4751 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 0.2138 0.2138 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3124 PWs) bands (ev): -46.5218 -46.5218 -46.4649 -46.4649 -20.9076 -20.9076 -20.7512 -20.7512 -13.3869 -13.3869 -13.2480 -13.2480 -13.0088 -13.0088 -12.8630 -12.8630 7.9661 7.9661 10.5335 10.5335 11.3530 11.3530 11.3833 11.3833 11.4568 11.4568 11.7787 11.7787 12.4295 12.4295 12.4548 12.4548 12.6297 12.6297 12.6369 12.6369 12.9116 12.9116 13.1310 13.1310 13.1456 13.1456 13.3746 13.3746 13.3962 13.3962 13.4127 13.4127 14.0647 14.0647 14.0704 14.0704 14.1931 14.1931 14.2776 14.2776 14.3696 14.3696 15.0930 15.0930 15.2262 15.2262 15.3297 15.3297 15.4777 15.4777 15.6765 15.6765 15.6938 15.6938 16.1941 16.1941 16.2905 16.2905 17.5586 17.5586 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 0.9999 0.9999 0.2595 0.2595 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 ( 3142 PWs) bands (ev): -46.5149 -46.5149 -46.4719 -46.4719 -20.8891 -20.8891 -20.7718 -20.7718 -13.3983 -13.3983 -13.1855 -13.1855 -13.0730 -13.0730 -12.8511 -12.8511 9.2263 9.2263 9.3710 9.3710 11.2161 11.2161 11.3944 11.3944 11.4231 11.4231 12.0833 12.0833 12.5420 12.5420 12.5423 12.5423 12.7447 12.7447 12.7958 12.7958 12.7991 12.7991 12.8002 12.8002 12.8723 12.8723 12.9616 12.9616 13.1950 13.1950 13.2224 13.2224 14.0575 14.0575 14.0630 14.0630 14.1835 14.1835 14.2991 14.2991 14.3833 14.3833 15.2242 15.2242 15.4032 15.4032 15.4871 15.4871 15.6579 15.6579 16.0119 16.0119 16.1295 16.1295 16.1578 16.1578 16.2155 16.2155 16.7050 16.7050 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 0.9882 0.9882 0.1494 0.1494 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 ( 3116 PWs) bands (ev): -46.5322 -46.5322 -46.4545 -46.4545 -20.9348 -20.9348 -20.7203 -20.7203 -13.3625 -13.3625 -13.3208 -13.3208 -12.9327 -12.9327 -12.8887 -12.8887 7.0235 7.0235 10.9406 10.9406 11.3261 11.3261 11.3555 11.3555 11.4056 11.4056 12.0250 12.0250 12.2906 12.2906 12.3565 12.3565 12.5072 12.5072 12.5076 12.5076 13.4237 13.4237 13.4361 13.4361 13.6321 13.6321 13.7931 13.7931 13.8081 13.8081 14.0582 14.0582 14.0942 14.0942 14.1824 14.1824 14.2096 14.2096 14.2906 14.2906 14.3564 14.3564 14.6492 14.6492 14.7471 14.7471 14.9770 14.9770 15.2263 15.2263 15.4812 15.4812 15.5276 15.5276 16.3075 16.3075 16.3608 16.3608 17.4751 17.4751 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 0.2138 0.2138 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3143 PWs) bands (ev): -46.5307 -46.5307 -46.4560 -46.4560 -20.9311 -20.9311 -20.7251 -20.7251 -13.3413 -13.3413 -13.3402 -13.3402 -12.9140 -12.9140 -12.9102 -12.9102 7.1350 7.1350 11.0024 11.0024 11.0475 11.0475 11.5187 11.5187 11.5257 11.5257 12.0690 12.0690 12.2921 12.2921 12.3819 12.3819 12.4991 12.4991 12.5298 12.5298 13.3062 13.3062 13.4217 13.4217 13.4990 13.4990 13.7397 13.7397 13.7863 13.7863 13.9786 13.9786 13.9806 13.9806 14.1331 14.1331 14.3399 14.3399 14.3917 14.3917 14.4290 14.4290 14.5086 14.5086 14.5371 14.5371 14.7853 14.7853 15.3721 15.3721 15.5689 15.5689 15.6445 15.6445 16.3630 16.3630 16.3829 16.3829 17.6204 17.6204 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 0.9988 0.9988 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3119 PWs) bands (ev): -46.5218 -46.5218 -46.4649 -46.4649 -20.9075 -20.9075 -20.7511 -20.7511 -13.3721 -13.3721 -13.2762 -13.2762 -12.9789 -12.9789 -12.8794 -12.8794 7.8702 7.8702 10.7918 10.7918 11.0248 11.0248 11.6417 11.6417 11.7325 11.7325 11.7635 11.7635 12.3977 12.3977 12.4622 12.4622 12.5508 12.5508 12.6479 12.6479 12.9796 12.9796 13.0941 13.0941 13.1986 13.1986 13.2715 13.2715 13.4356 13.4356 13.6133 13.6133 13.8922 13.8922 13.9731 13.9731 14.1266 14.1266 14.3083 14.3083 14.4114 14.4114 14.6518 14.6518 14.7691 14.7691 15.0393 15.0393 15.7193 15.7193 15.8148 15.8148 16.0338 16.0338 16.1795 16.1795 16.3660 16.3660 18.1538 18.1538 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 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 ( 3111 PWs) bands (ev): -46.5120 -46.5120 -46.4747 -46.4747 -20.8813 -20.8813 -20.7796 -20.7796 -13.3957 -13.3957 -13.1868 -13.1868 -13.0696 -13.0696 -12.8552 -12.8552 9.0442 9.0442 9.9303 9.9303 11.1457 11.1457 11.2909 11.2909 11.5911 11.5911 12.0945 12.0945 12.4460 12.4460 12.5151 12.5151 12.6212 12.6212 12.7753 12.7753 12.8023 12.8023 12.8769 12.8769 12.9425 12.9425 12.9968 12.9968 13.1746 13.1746 13.2199 13.2199 13.8974 13.8974 13.9603 13.9603 14.0796 14.0796 14.2495 14.2495 14.3384 14.3384 14.8667 14.8667 14.9466 14.9466 15.4142 15.4142 15.7249 15.7249 15.8638 15.8638 16.2207 16.2207 16.3886 16.3886 16.8022 16.8022 17.4281 17.4281 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 0.9739 0.9739 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 ( 3114 PWs) bands (ev): -46.5149 -46.5149 -46.4718 -46.4718 -20.8890 -20.8890 -20.7713 -20.7713 -13.3954 -13.3954 -13.2007 -13.2007 -13.0554 -13.0554 -12.8557 -12.8557 8.6189 8.6189 10.3323 10.3323 11.1380 11.1380 11.3636 11.3636 11.4448 11.4448 11.9842 11.9842 12.4164 12.4164 12.6108 12.6108 12.6867 12.6867 12.6982 12.6982 12.7713 12.7713 12.9085 12.9085 12.9778 12.9778 13.0298 13.0298 13.3041 13.3041 13.4170 13.4170 13.9240 13.9240 13.9651 13.9651 14.0549 14.0549 14.2321 14.2321 14.3870 14.3870 14.7701 14.7701 14.8640 14.8640 15.5653 15.5653 15.8122 15.8122 15.8978 15.8978 15.9851 15.9851 16.2263 16.2263 16.6532 16.6532 17.7226 17.7226 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 0.0006 0.0006 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 ( 3108 PWs) bands (ev): -46.5256 -46.5256 -46.4610 -46.4610 -20.9176 -20.9176 -20.7397 -20.7397 -13.3758 -13.3758 -13.2815 -13.2815 -12.9732 -12.9732 -12.8753 -12.8753 7.5610 7.5610 10.9414 10.9414 11.2044 11.2044 11.2479 11.2479 11.6922 11.6922 11.7938 11.7938 12.3478 12.3478 12.4468 12.4468 12.5657 12.5657 12.6039 12.6039 13.0231 13.0231 13.2782 13.2782 13.3846 13.3846 13.5030 13.5030 13.5737 13.5737 13.6898 13.6898 13.9899 13.9899 14.0573 14.0573 14.1355 14.1355 14.3640 14.3640 14.4700 14.4700 14.4912 14.4912 14.7507 14.7507 15.2086 15.2086 15.4529 15.4529 15.7920 15.7920 15.8746 15.8746 16.1443 16.1443 16.2301 16.2301 18.0627 18.0627 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 0.6844 0.6844 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 ( 3124 PWs) bands (ev): -46.5218 -46.5218 -46.4649 -46.4649 -20.9076 -20.9076 -20.7512 -20.7512 -13.3869 -13.3869 -13.2480 -13.2480 -13.0088 -13.0088 -12.8630 -12.8630 7.9661 7.9661 10.5335 10.5335 11.3530 11.3530 11.3833 11.3833 11.4569 11.4569 11.7786 11.7786 12.4295 12.4295 12.4548 12.4548 12.6297 12.6297 12.6369 12.6369 12.9116 12.9116 13.1310 13.1310 13.1456 13.1456 13.3746 13.3746 13.3962 13.3962 13.4127 13.4127 14.0647 14.0647 14.0704 14.0704 14.1931 14.1931 14.2776 14.2776 14.3696 14.3696 15.0930 15.0930 15.2262 15.2262 15.3298 15.3298 15.4778 15.4778 15.6765 15.6765 15.6937 15.6937 16.1941 16.1941 16.2905 16.2905 17.5586 17.5586 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 0.9999 0.9999 0.2591 0.2591 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 ( 3119 PWs) bands (ev): -46.5218 -46.5218 -46.4649 -46.4649 -20.9075 -20.9075 -20.7511 -20.7511 -13.3722 -13.3722 -13.2762 -13.2762 -12.9789 -12.9789 -12.8794 -12.8794 7.8702 7.8702 10.7918 10.7918 11.0248 11.0248 11.6417 11.6417 11.7326 11.7326 11.7635 11.7635 12.3977 12.3977 12.4622 12.4622 12.5508 12.5508 12.6478 12.6478 12.9795 12.9795 13.0941 13.0941 13.1986 13.1986 13.2715 13.2715 13.4356 13.4356 13.6133 13.6133 13.8922 13.8922 13.9731 13.9731 14.1266 14.1266 14.3083 14.3083 14.4114 14.4114 14.6518 14.6518 14.7691 14.7691 15.0393 15.0393 15.7193 15.7193 15.8148 15.8148 16.0338 16.0338 16.1795 16.1795 16.3660 16.3660 18.1538 18.1538 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 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 ( 3090 PWs) bands (ev): -46.5149 -46.5149 -46.4718 -46.4718 -20.8891 -20.8891 -20.7708 -20.7708 -13.3248 -13.3248 -13.3226 -13.3226 -12.9332 -12.9332 -12.9262 -12.9262 8.3628 8.3628 10.5597 10.5597 11.1924 11.1924 11.7427 11.7427 11.9275 11.9275 11.9585 11.9585 12.3039 12.3039 12.5487 12.5487 12.6270 12.6270 12.6903 12.6903 12.7962 12.7962 12.8963 12.8963 13.0410 13.0410 13.1362 13.1362 13.1505 13.1505 13.3688 13.3688 13.6873 13.6873 13.7404 13.7404 14.1285 14.1285 14.3296 14.3296 14.3379 14.3379 14.4366 14.4366 14.5190 14.5190 14.9072 14.9072 16.0675 16.0675 16.1112 16.1112 16.1508 16.1508 16.4884 16.4884 16.5077 16.5077 18.6171 18.6171 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 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 ( 3123 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8605 -20.8605 -20.8016 -20.8016 -13.3726 -13.3726 -13.2402 -13.2402 -13.0143 -13.0143 -12.8810 -12.8810 9.2853 9.2853 10.3416 10.3416 10.9784 10.9784 11.3116 11.3116 12.0509 12.0509 12.1694 12.1694 12.2925 12.2925 12.4612 12.4612 12.5144 12.5144 12.7434 12.7434 12.7832 12.7832 12.8452 12.8452 12.9212 12.9212 12.9534 12.9534 13.1099 13.1099 13.1296 13.1296 13.5588 13.5588 13.6170 13.6170 14.0652 14.0652 14.1374 14.1374 14.2758 14.2758 14.4877 14.4877 14.7158 14.7158 14.9512 14.9512 16.0510 16.0510 16.3342 16.3342 16.5208 16.5208 16.6043 16.6043 16.8221 16.8221 18.2506 18.2506 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 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 ( 3136 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8605 -20.8605 -20.8019 -20.8019 -13.3974 -13.3974 -13.1420 -13.1420 -13.1130 -13.1130 -12.8558 -12.8558 9.5645 9.5645 10.3994 10.3994 10.4959 10.4959 11.2810 11.2810 11.6802 11.6802 12.1097 12.1097 12.4520 12.4520 12.5072 12.5072 12.5711 12.5711 12.6256 12.6256 12.7607 12.7607 12.7747 12.7747 12.8662 12.8662 13.0657 13.0657 13.2438 13.2438 13.5077 13.5077 13.5588 13.5588 13.7409 13.7409 13.9159 13.9159 13.9737 13.9737 14.3627 14.3627 14.6054 14.6054 14.7853 14.7853 15.2323 15.2323 15.9320 15.9320 16.1245 16.1245 16.3705 16.3705 16.5844 16.5844 17.4429 17.4429 17.6935 17.6935 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 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 ( 3114 PWs) bands (ev): -46.5149 -46.5149 -46.4718 -46.4718 -20.8890 -20.8890 -20.7713 -20.7713 -13.3954 -13.3954 -13.2007 -13.2007 -13.0554 -13.0554 -12.8557 -12.8557 8.6189 8.6189 10.3323 10.3323 11.1380 11.1380 11.3636 11.3636 11.4448 11.4448 11.9842 11.9842 12.4164 12.4164 12.6108 12.6108 12.6867 12.6867 12.6982 12.6982 12.7713 12.7713 12.9085 12.9085 12.9778 12.9778 13.0298 13.0298 13.3041 13.3041 13.4170 13.4170 13.9240 13.9240 13.9651 13.9651 14.0549 14.0549 14.2321 14.2321 14.3870 14.3870 14.7701 14.7701 14.8640 14.8640 15.5653 15.5653 15.8122 15.8122 15.8978 15.8978 15.9851 15.9851 16.2263 16.2263 16.6532 16.6532 17.7226 17.7226 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 0.0006 0.0006 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 ( 3142 PWs) bands (ev): -46.5149 -46.5149 -46.4719 -46.4719 -20.8891 -20.8891 -20.7718 -20.7718 -13.3983 -13.3983 -13.1855 -13.1855 -13.0730 -13.0730 -12.8511 -12.8511 9.2263 9.2263 9.3709 9.3709 11.2162 11.2162 11.3944 11.3944 11.4231 11.4231 12.0833 12.0833 12.5420 12.5420 12.5424 12.5424 12.7447 12.7447 12.7958 12.7958 12.7991 12.7991 12.8002 12.8002 12.8723 12.8723 12.9616 12.9616 13.1950 13.1950 13.2224 13.2224 14.0575 14.0575 14.0631 14.0631 14.1835 14.1835 14.2991 14.2991 14.3833 14.3833 15.2242 15.2242 15.4032 15.4032 15.4871 15.4871 15.6579 15.6579 16.0119 16.0119 16.1295 16.1295 16.1578 16.1578 16.2155 16.2155 16.7050 16.7050 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 0.9882 0.9882 0.1493 0.1493 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 ( 3111 PWs) bands (ev): -46.5120 -46.5120 -46.4747 -46.4747 -20.8813 -20.8813 -20.7796 -20.7796 -13.3958 -13.3958 -13.1868 -13.1868 -13.0696 -13.0696 -12.8552 -12.8552 9.0442 9.0442 9.9303 9.9303 11.1457 11.1457 11.2909 11.2909 11.5911 11.5911 12.0945 12.0945 12.4460 12.4460 12.5151 12.5151 12.6212 12.6212 12.7753 12.7753 12.8023 12.8023 12.8769 12.8769 12.9424 12.9424 12.9967 12.9967 13.1746 13.1746 13.2199 13.2199 13.8974 13.8974 13.9603 13.9603 14.0797 14.0797 14.2495 14.2495 14.3384 14.3384 14.8667 14.8667 14.9466 14.9466 15.4142 15.4142 15.7249 15.7249 15.8637 15.8637 16.2207 16.2207 16.3886 16.3886 16.8022 16.8022 17.4281 17.4281 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 0.9739 0.9739 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 ( 3123 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8605 -20.8605 -20.8016 -20.8016 -13.3726 -13.3726 -13.2402 -13.2402 -13.0143 -13.0143 -12.8810 -12.8810 9.2853 9.2853 10.3416 10.3416 10.9784 10.9784 11.3116 11.3116 12.0509 12.0509 12.1694 12.1694 12.2925 12.2925 12.4612 12.4612 12.5144 12.5144 12.7434 12.7434 12.7832 12.7832 12.8452 12.8452 12.9211 12.9211 12.9534 12.9534 13.1099 13.1099 13.1296 13.1296 13.5588 13.5588 13.6170 13.6170 14.0652 14.0652 14.1374 14.1374 14.2758 14.2758 14.4877 14.4877 14.7158 14.7158 14.9512 14.9512 16.0510 16.0510 16.3342 16.3342 16.5208 16.5208 16.6043 16.6043 16.8221 16.8221 18.2506 18.2506 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 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 ( 3138 PWs) bands (ev): -46.4934 -46.4934 -46.4934 -46.4934 -20.8314 -20.8314 -20.8314 -20.8314 -13.3161 -13.3161 -13.3161 -13.3161 -12.9383 -12.9383 -12.9383 -12.9383 9.8673 9.8673 9.8673 9.8673 11.2069 11.2069 11.2069 11.2069 12.2642 12.2642 12.2643 12.2643 12.3794 12.3794 12.3794 12.3794 12.5833 12.5833 12.5834 12.5834 12.8569 12.8569 12.8569 12.8569 12.8724 12.8724 12.8725 12.8725 13.1092 13.1092 13.1092 13.1092 13.2574 13.2574 13.2574 13.2574 14.1970 14.1970 14.1970 14.1970 14.2824 14.2824 14.2824 14.2824 14.7169 14.7169 14.7170 14.7170 16.3296 16.3296 16.3296 16.3296 16.6678 16.6678 16.6678 16.6678 17.3360 17.3360 17.3360 17.3360 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 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 ( 3119 PWs) bands (ev): -46.5218 -46.5218 -46.4649 -46.4649 -20.9075 -20.9075 -20.7511 -20.7511 -13.3722 -13.3722 -13.2762 -13.2762 -12.9789 -12.9789 -12.8794 -12.8794 7.8702 7.8702 10.7918 10.7918 11.0248 11.0248 11.6417 11.6417 11.7326 11.7326 11.7635 11.7635 12.3977 12.3977 12.4622 12.4622 12.5508 12.5508 12.6478 12.6478 12.9795 12.9795 13.0941 13.0941 13.1986 13.1986 13.2715 13.2715 13.4356 13.4356 13.6132 13.6132 13.8922 13.8922 13.9731 13.9731 14.1266 14.1266 14.3083 14.3083 14.4114 14.4114 14.6518 14.6518 14.7691 14.7691 15.0393 15.0393 15.7193 15.7193 15.8148 15.8148 16.0338 16.0338 16.1795 16.1795 16.3660 16.3660 18.1538 18.1538 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 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 ( 3108 PWs) bands (ev): -46.5256 -46.5256 -46.4610 -46.4610 -20.9176 -20.9176 -20.7397 -20.7397 -13.3758 -13.3758 -13.2815 -13.2815 -12.9731 -12.9731 -12.8753 -12.8753 7.5610 7.5610 10.9414 10.9414 11.2044 11.2044 11.2479 11.2479 11.6922 11.6922 11.7938 11.7938 12.3478 12.3478 12.4467 12.4467 12.5657 12.5657 12.6039 12.6039 13.0230 13.0230 13.2782 13.2782 13.3846 13.3846 13.5030 13.5030 13.5737 13.5737 13.6898 13.6898 13.9899 13.9899 14.0573 14.0573 14.1355 14.1355 14.3640 14.3640 14.4700 14.4700 14.4912 14.4912 14.7507 14.7507 15.2087 15.2087 15.4529 15.4529 15.7920 15.7920 15.8746 15.8746 16.1443 16.1443 16.2301 16.2301 18.0628 18.0628 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 0.6844 0.6844 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 ( 3113 PWs) bands (ev): -46.5120 -46.5120 -46.4747 -46.4747 -20.8814 -20.8814 -20.7795 -20.7795 -13.3860 -13.3860 -13.2219 -13.2219 -13.0330 -13.0330 -12.8665 -12.8665 8.7112 8.7112 10.6497 10.6497 10.8496 10.8496 11.4659 11.4659 11.6958 11.6958 12.0315 12.0315 12.4016 12.4016 12.5093 12.5093 12.6056 12.6056 12.7101 12.7101 12.7708 12.7708 12.8919 12.8919 12.9688 12.9688 13.0518 13.0518 13.2377 13.2377 13.3938 13.3938 13.6802 13.6802 13.8697 13.8697 14.0291 14.0291 14.1510 14.1510 14.3307 14.3307 14.6655 14.6655 14.7075 14.7075 15.1475 15.1475 16.0474 16.0474 16.0810 16.0810 16.1282 16.1282 16.3574 16.3574 16.7570 16.7570 18.3914 18.3915 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 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 ( 3128 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8606 -20.8606 -20.8017 -20.8017 -13.3974 -13.3974 -13.1423 -13.1423 -13.1127 -13.1127 -12.8558 -12.8558 9.6608 9.6608 10.0286 10.0286 10.8530 10.8530 11.1865 11.1865 11.7463 11.7463 12.2033 12.2033 12.2832 12.2832 12.5392 12.5392 12.5550 12.5550 12.6295 12.6295 12.6580 12.6580 12.8795 12.8795 12.9782 12.9782 13.0212 13.0212 13.2292 13.2292 13.3276 13.3276 13.5799 13.5799 13.8089 13.8089 13.9104 13.9104 14.0111 14.0111 14.3658 14.3658 14.6490 14.6490 14.8309 14.8309 15.1318 15.1318 16.0319 16.0319 16.0453 16.0453 16.3229 16.3229 16.5034 16.5034 17.4622 17.4622 17.8646 17.8646 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 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 ( 3111 PWs) bands (ev): -46.5120 -46.5120 -46.4747 -46.4747 -20.8813 -20.8813 -20.7796 -20.7796 -13.3958 -13.3958 -13.1868 -13.1868 -13.0696 -13.0696 -12.8552 -12.8552 9.0442 9.0442 9.9303 9.9303 11.1457 11.1457 11.2909 11.2909 11.5911 11.5911 12.0945 12.0945 12.4460 12.4460 12.5151 12.5151 12.6212 12.6212 12.7753 12.7753 12.8023 12.8023 12.8769 12.8769 12.9424 12.9424 12.9967 12.9967 13.1746 13.1746 13.2199 13.2199 13.8974 13.8974 13.9603 13.9603 14.0797 14.0797 14.2495 14.2495 14.3384 14.3384 14.8667 14.8667 14.9466 14.9466 15.4142 15.4142 15.7249 15.7249 15.8638 15.8638 16.2207 16.2207 16.3886 16.3886 16.8022 16.8022 17.4281 17.4281 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 0.9739 0.9739 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 ( 3114 PWs) bands (ev): -46.5149 -46.5149 -46.4718 -46.4718 -20.8890 -20.8890 -20.7713 -20.7713 -13.3954 -13.3954 -13.2007 -13.2007 -13.0554 -13.0554 -12.8557 -12.8557 8.6189 8.6189 10.3323 10.3323 11.1380 11.1380 11.3636 11.3636 11.4448 11.4448 11.9842 11.9842 12.4164 12.4164 12.6108 12.6108 12.6867 12.6867 12.6982 12.6982 12.7713 12.7713 12.9085 12.9085 12.9778 12.9778 13.0298 13.0298 13.3041 13.3041 13.4170 13.4170 13.9240 13.9240 13.9651 13.9651 14.0549 14.0549 14.2321 14.2321 14.3870 14.3870 14.7701 14.7701 14.8640 14.8640 15.5653 15.5653 15.8122 15.8122 15.8978 15.8978 15.9851 15.9851 16.2263 16.2263 16.6532 16.6532 17.7226 17.7226 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 0.0006 0.0006 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 ( 3113 PWs) bands (ev): -46.5120 -46.5120 -46.4747 -46.4747 -20.8814 -20.8814 -20.7795 -20.7795 -13.3860 -13.3860 -13.2219 -13.2219 -13.0330 -13.0330 -12.8665 -12.8665 8.7112 8.7112 10.6497 10.6497 10.8496 10.8496 11.4659 11.4659 11.6958 11.6958 12.0315 12.0315 12.4016 12.4016 12.5093 12.5093 12.6056 12.6056 12.7101 12.7101 12.7708 12.7708 12.8919 12.8919 12.9688 12.9688 13.0518 13.0518 13.2377 13.2377 13.3938 13.3938 13.6802 13.6802 13.8697 13.8697 14.0291 14.0291 14.1510 14.1510 14.3307 14.3307 14.6655 14.6655 14.7075 14.7075 15.1475 15.1475 16.0474 16.0474 16.0810 16.0810 16.1282 16.1282 16.3574 16.3574 16.7570 16.7570 18.3914 18.3914 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 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 ( 3123 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8605 -20.8605 -20.8016 -20.8016 -13.3726 -13.3726 -13.2402 -13.2402 -13.0143 -13.0143 -12.8810 -12.8810 9.2853 9.2853 10.3416 10.3416 10.9784 10.9784 11.3116 11.3116 12.0509 12.0509 12.1694 12.1694 12.2925 12.2925 12.4612 12.4612 12.5144 12.5144 12.7434 12.7434 12.7832 12.7832 12.8452 12.8452 12.9212 12.9212 12.9534 12.9534 13.1099 13.1099 13.1296 13.1296 13.5588 13.5588 13.6170 13.6170 14.0652 14.0652 14.1374 14.1374 14.2758 14.2758 14.4877 14.4877 14.7158 14.7158 14.9512 14.9512 16.0510 16.0510 16.3342 16.3342 16.5208 16.5208 16.6043 16.6043 16.8221 16.8221 18.2506 18.2506 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 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 ( 3142 PWs) bands (ev): -46.4934 -46.4934 -46.4934 -46.4934 -20.8331 -20.8331 -20.8299 -20.8299 -13.3863 -13.3863 -13.1962 -13.1962 -13.0581 -13.0581 -12.8680 -12.8680 9.9980 9.9980 10.0705 10.0705 10.9105 10.9105 10.9849 10.9849 12.1210 12.1210 12.1552 12.1552 12.3196 12.3196 12.3468 12.3468 12.4916 12.4916 12.5227 12.5227 12.7521 12.7521 12.7575 12.7575 13.0434 13.0434 13.0779 13.0779 13.1849 13.1849 13.2247 13.2247 13.4835 13.4835 13.4938 13.4938 13.9112 13.9112 14.0308 14.0308 14.4092 14.4092 14.4226 14.4226 14.8633 14.8633 14.8649 14.8649 16.2658 16.2658 16.2880 16.2880 16.4066 16.4066 16.4746 16.4746 17.6742 17.6742 17.7924 17.7924 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 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 ( 3128 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8606 -20.8606 -20.8017 -20.8017 -13.3974 -13.3974 -13.1423 -13.1423 -13.1127 -13.1127 -12.8558 -12.8558 9.6608 9.6608 10.0286 10.0286 10.8530 10.8530 11.1866 11.1866 11.7463 11.7463 12.2033 12.2033 12.2832 12.2832 12.5392 12.5392 12.5550 12.5550 12.6295 12.6295 12.6580 12.6580 12.8795 12.8795 12.9782 12.9782 13.0212 13.0212 13.2292 13.2292 13.3276 13.3276 13.5799 13.5799 13.8089 13.8089 13.9104 13.9104 14.0111 14.0111 14.3658 14.3658 14.6490 14.6490 14.8309 14.8309 15.1318 15.1318 16.0319 16.0319 16.0453 16.0453 16.3229 16.3229 16.5035 16.5035 17.4622 17.4622 17.8646 17.8646 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 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 ( 3136 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8605 -20.8605 -20.8019 -20.8019 -13.3974 -13.3974 -13.1420 -13.1420 -13.1130 -13.1130 -12.8558 -12.8558 9.5645 9.5645 10.3994 10.3994 10.4959 10.4959 11.2810 11.2810 11.6802 11.6802 12.1098 12.1098 12.4520 12.4520 12.5072 12.5072 12.5711 12.5711 12.6256 12.6256 12.7607 12.7607 12.7747 12.7747 12.8662 12.8662 13.0657 13.0657 13.2438 13.2438 13.5077 13.5077 13.5588 13.5588 13.7409 13.7409 13.9159 13.9159 13.9737 13.9737 14.3627 14.3627 14.6054 14.6054 14.7853 14.7853 15.2324 15.2324 15.9320 15.9320 16.1245 16.1245 16.3705 16.3705 16.5844 16.5844 17.4429 17.4429 17.6935 17.6935 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 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 ( 3128 PWs) bands (ev): -46.5041 -46.5041 -46.4826 -46.4826 -20.8606 -20.8606 -20.8017 -20.8017 -13.3974 -13.3974 -13.1423 -13.1423 -13.1127 -13.1127 -12.8558 -12.8558 9.6608 9.6608 10.0286 10.0286 10.8530 10.8530 11.1866 11.1866 11.7463 11.7463 12.2033 12.2033 12.2832 12.2832 12.5392 12.5392 12.5550 12.5550 12.6295 12.6295 12.6580 12.6580 12.8795 12.8795 12.9782 12.9782 13.0212 13.0212 13.2292 13.2292 13.3276 13.3276 13.5799 13.5799 13.8089 13.8089 13.9104 13.9104 14.0111 14.0111 14.3658 14.3658 14.6490 14.6490 14.8309 14.8309 15.1318 15.1318 16.0319 16.0319 16.0453 16.0453 16.3229 16.3229 16.5035 16.5035 17.4622 17.4622 17.8646 17.8646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4635 ev ! total energy = -652.80646661 Ry Harris-Foulkes estimate = -652.80646662 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.60844242 Ry hartree contribution = 111.56294140 Ry xc contribution = -250.11246670 Ry ewald contribution = -435.64829831 Ry smearing contrib. (-TS) = -0.00020057 Ry convergence has been achieved in 13 iterations Writing output data file HfNi2.save init_run : 2.46s CPU 2.56s WALL ( 1 calls) electrons : 83.98s CPU 85.10s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.29s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 71.66s CPU 72.60s WALL ( 13 calls) sum_band : 11.20s CPU 11.34s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.04s WALL ( 14 calls) newd : 1.07s CPU 1.09s WALL ( 14 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 864 calls) cegterg : 69.41s CPU 70.18s WALL ( 416 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.80s WALL ( 416 calls) addusdens : 0.38s CPU 0.38s WALL ( 13 calls) Called by *egterg: h_psi : 45.72s CPU 46.40s WALL ( 1734 calls) s_psi : 3.32s CPU 3.38s WALL ( 1734 calls) g_psi : 0.07s CPU 0.06s WALL ( 1286 calls) cdiaghg : 16.76s CPU 16.76s WALL ( 1702 calls) cegterg:over : 2.06s CPU 2.04s WALL ( 1286 calls) cegterg:upda : 1.32s CPU 1.36s WALL ( 1286 calls) cegterg:last : 0.86s CPU 0.83s WALL ( 509 calls) cdiaghg:chol : 1.12s CPU 1.00s WALL ( 1702 calls) cdiaghg:inve : 0.62s CPU 0.65s WALL ( 1702 calls) cdiaghg:para : 1.02s CPU 1.18s WALL ( 3404 calls) Called by h_psi: h_psi:vloc : 38.38s CPU 39.04s WALL ( 1734 calls) h_psi:vnl : 7.26s CPU 7.28s WALL ( 1734 calls) add_vuspsi : 4.11s CPU 4.17s WALL ( 1734 calls) General routines calbec : 4.13s CPU 4.07s WALL ( 2150 calls) fft : 0.09s CPU 0.09s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 42.59s CPU 43.38s WALL ( 430220 calls) interpolate : 0.04s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 13.46s CPU 13.86s WALL ( 430746 calls) PWSCF : 1m29.97s CPU 1m32.48s WALL This run was terminated on: 19:26:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=