Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23:15 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 87 55 15 3259 1628 245 Max 89 56 16 3261 1645 248 Sum 3169 1993 571 117373 58887 8873 bravais-lattice index = 14 lattice parameter (alat) = 10.4093 a.u. unit-cell volume = 797.5334 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.409294 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Na 9.00 22.98980 Na( 1.00) Au 11.00 196.96660 Au( 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: 117373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 58887 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 416, 74) NL pseudopotentials 0.52 Mb ( 208, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3261) G-vector shells 0.01 Mb ( 722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 416, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.37 Mb ( 164, 2, 74) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 61.98698, renormalised to 62.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 3.9 total cpu time spent up to now is 22.3 secs total energy = -535.01485749 Ry Harris-Foulkes estimate = -535.29136127 Ry estimated scf accuracy < 0.40296643 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-04, avg # of iterations = 3.5 total cpu time spent up to now is 32.4 secs total energy = -535.12253097 Ry Harris-Foulkes estimate = -535.28448454 Ry estimated scf accuracy < 0.30061135 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 2.4 total cpu time spent up to now is 40.6 secs total energy = -535.18302862 Ry Harris-Foulkes estimate = -535.18378563 Ry estimated scf accuracy < 0.00199308 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 7.3 total cpu time spent up to now is 54.7 secs total energy = -535.18607703 Ry Harris-Foulkes estimate = -535.18653834 Ry estimated scf accuracy < 0.00110637 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 2.1 total cpu time spent up to now is 61.4 secs total energy = -535.18608933 Ry Harris-Foulkes estimate = -535.18616851 Ry estimated scf accuracy < 0.00012520 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 72.7 secs total energy = -535.18617050 Ry Harris-Foulkes estimate = -535.18618233 Ry estimated scf accuracy < 0.00003757 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 1.1 total cpu time spent up to now is 79.1 secs total energy = -535.18616965 Ry Harris-Foulkes estimate = -535.18617238 Ry estimated scf accuracy < 0.00001146 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.4 total cpu time spent up to now is 85.6 secs total energy = -535.18616879 Ry Harris-Foulkes estimate = -535.18617038 Ry estimated scf accuracy < 0.00000439 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-09, avg # of iterations = 3.5 total cpu time spent up to now is 95.1 secs total energy = -535.18616972 Ry Harris-Foulkes estimate = -535.18616981 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 3.4 total cpu time spent up to now is 103.3 secs total energy = -535.18616973 Ry Harris-Foulkes estimate = -535.18616977 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.8 total cpu time spent up to now is 113.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -41.7236 -41.7236 -41.7183 -41.7183 -13.7902 -13.7902 -13.7623 -13.7623 -13.6125 -13.6125 -13.6125 -13.6125 -13.5838 -13.5838 -13.5838 -13.5838 1.3606 1.3606 3.6613 3.6613 3.6989 3.6989 3.6989 3.6989 3.8381 3.8381 4.4132 4.4132 4.4132 4.4132 4.6863 4.6863 4.6863 4.6863 5.5586 5.5586 6.9048 6.9048 6.9048 6.9048 7.0619 7.0619 7.0619 7.0619 7.2913 7.2913 7.6094 7.6094 7.8353 7.8353 7.8353 7.8353 8.8064 8.8064 9.1552 9.1552 9.1553 9.1553 10.2283 10.2283 11.1265 11.1265 11.1265 11.1265 11.3214 11.3214 13.5998 13.5998 13.5998 13.5998 13.8557 13.8557 14.2790 14.2790 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 0.9831 0.9831 0.0000 0.0000 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 ( 7402 PWs) bands (ev): -41.7233 -41.7233 -41.7186 -41.7186 -13.7891 -13.7891 -13.7642 -13.7642 -13.6133 -13.6133 -13.6104 -13.6104 -13.5857 -13.5857 -13.5831 -13.5831 1.5678 1.5678 3.7339 3.7339 3.8089 3.8089 3.8108 3.8108 3.9930 3.9930 4.4683 4.4683 4.4944 4.4944 4.7229 4.7229 4.7723 4.7723 5.6369 5.6369 6.7799 6.7799 6.7923 6.7923 6.9344 6.9344 7.0416 7.0416 7.1744 7.1744 7.4684 7.4684 7.7030 7.7030 7.7384 7.7384 8.3560 8.3560 8.6279 8.6279 9.0512 9.0512 9.1870 9.1870 10.8453 10.8453 11.4533 11.4533 11.5928 11.5928 13.2262 13.2262 13.2728 13.2728 14.4937 14.4937 14.7572 14.7572 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 0.0000 0.0000 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 ( 7399 PWs) bands (ev): -41.7227 -41.7227 -41.7192 -41.7192 -13.7860 -13.7860 -13.7686 -13.7686 -13.6146 -13.6146 -13.6051 -13.6051 -13.5902 -13.5902 -13.5818 -13.5818 2.0527 2.0527 3.9385 3.9385 4.0185 4.0185 4.0694 4.0694 4.3617 4.3617 4.6960 4.6960 4.7382 4.7382 4.8746 4.8746 5.0296 5.0296 5.8568 5.8568 6.2068 6.2068 6.4766 6.4766 6.6235 6.6235 6.9033 6.9033 6.9672 6.9672 7.0169 7.0169 7.2511 7.2511 7.2997 7.2997 7.6613 7.6613 7.7526 7.7526 8.0300 8.0300 9.0257 9.0257 10.7971 10.7971 11.7689 11.7689 12.0338 12.0338 12.7567 12.7567 12.9191 12.9191 15.6883 15.6883 15.8570 15.8572 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 0.0000 0.0000 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 ( 7366 PWs) bands (ev): -41.7222 -41.7222 -41.7196 -41.7196 -13.7839 -13.7839 -13.7712 -13.7712 -13.6153 -13.6153 -13.6010 -13.6010 -13.5938 -13.5938 -13.5810 -13.5810 2.3359 2.3359 4.0962 4.0962 4.1016 4.1016 4.3497 4.3497 4.5094 4.5094 4.9166 4.9166 4.9712 4.9712 5.2089 5.2089 5.4659 5.4659 5.4934 5.4934 5.7444 5.7444 6.2147 6.2147 6.3737 6.3737 6.4041 6.4041 6.6467 6.6467 6.6917 6.6917 7.0212 7.0212 7.1481 7.1481 7.3289 7.3289 7.6845 7.6845 7.9173 7.9173 9.0185 9.0185 10.7861 10.7861 11.8365 11.8365 12.3189 12.3189 12.4400 12.4400 12.8108 12.8108 16.0396 16.0396 16.9076 16.9076 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 0.0000 0.0000 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 ( 7402 PWs) bands (ev): -41.7233 -41.7233 -41.7186 -41.7186 -13.7891 -13.7891 -13.7642 -13.7642 -13.6133 -13.6133 -13.6104 -13.6104 -13.5857 -13.5857 -13.5831 -13.5831 1.5678 1.5678 3.7339 3.7339 3.8089 3.8089 3.8108 3.8108 3.9930 3.9930 4.4683 4.4683 4.4944 4.4944 4.7229 4.7229 4.7723 4.7723 5.6369 5.6369 6.7799 6.7799 6.7923 6.7923 6.9344 6.9344 7.0416 7.0416 7.1744 7.1744 7.4684 7.4684 7.7030 7.7030 7.7385 7.7385 8.3560 8.3560 8.6279 8.6279 9.0512 9.0512 9.1870 9.1870 10.8454 10.8454 11.4533 11.4533 11.5928 11.5928 13.2262 13.2262 13.2728 13.2728 14.4937 14.4937 14.7572 14.7572 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 0.0000 0.0000 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 ( 7443 PWs) bands (ev): -41.7232 -41.7232 -41.7187 -41.7187 -13.7887 -13.7887 -13.7649 -13.7649 -13.6119 -13.6119 -13.6116 -13.6116 -13.5849 -13.5849 -13.5843 -13.5843 1.6448 1.6448 3.7185 3.7185 3.8563 3.8563 3.8845 3.8845 4.0443 4.0443 4.4431 4.4431 4.5614 4.5614 4.7416 4.7416 4.7855 4.7855 5.6601 5.6601 6.7393 6.7393 6.8144 6.8144 6.8572 6.8572 6.9818 6.9818 7.1373 7.1373 7.4664 7.4664 7.6263 7.6263 7.7365 7.7365 8.3380 8.3380 8.4681 8.4681 8.7463 8.7463 9.2565 9.2565 11.0770 11.0770 11.0892 11.0892 11.1372 11.1372 12.6938 12.6938 14.1858 14.1858 14.9716 14.9716 15.2277 15.2278 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 0.0000 0.0000 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 ( 7405 PWs) bands (ev): -41.7227 -41.7227 -41.7192 -41.7192 -13.7861 -13.7861 -13.7684 -13.7684 -13.6137 -13.6137 -13.6070 -13.6070 -13.5885 -13.5885 -13.5826 -13.5826 2.0758 2.0758 3.8161 3.8161 4.0779 4.0779 4.1253 4.1253 4.3521 4.3521 4.5692 4.5692 4.7364 4.7364 4.8565 4.8565 4.9866 4.9866 5.8450 5.8450 6.2869 6.2869 6.4863 6.4863 6.6850 6.6850 6.8612 6.8612 6.9815 6.9815 7.1570 7.1570 7.2830 7.2830 7.4449 7.4449 7.6524 7.6524 7.8516 7.8516 8.4769 8.4769 8.6331 8.6331 10.0880 10.0880 11.1709 11.1709 11.7737 11.7737 13.0200 13.0200 14.2109 14.2109 14.8932 14.8932 16.3874 16.3875 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 0.0000 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 ( 7399 PWs) bands (ev): -41.7221 -41.7221 -41.7198 -41.7198 -13.7833 -13.7833 -13.7722 -13.7722 -13.6151 -13.6151 -13.6012 -13.6012 -13.5938 -13.5938 -13.5813 -13.5813 2.5122 2.5122 4.0703 4.0703 4.2209 4.2209 4.3564 4.3564 4.6058 4.6058 4.7568 4.7568 4.9402 4.9402 5.1055 5.1055 5.2530 5.2530 5.6724 5.6724 5.8839 5.8839 6.1811 6.1811 6.3039 6.3039 6.4765 6.4765 6.6677 6.6677 6.8320 6.8320 7.0077 7.0077 7.1672 7.1672 7.5018 7.5018 7.5937 7.5937 7.9453 7.9453 8.5979 8.5979 9.7130 9.7130 11.3332 11.3332 11.7333 11.7333 13.7891 13.7891 14.2445 14.2445 15.2364 15.2364 16.7573 16.7573 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 0.0000 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 ( 7390 PWs) bands (ev): -41.7223 -41.7223 -41.7196 -41.7196 -13.7841 -13.7841 -13.7711 -13.7711 -13.6151 -13.6151 -13.6019 -13.6019 -13.5930 -13.5930 -13.5813 -13.5813 2.3914 2.3914 4.0053 4.0053 4.1926 4.1926 4.2731 4.2731 4.5726 4.5726 4.7572 4.7572 4.8508 4.8508 4.9745 4.9745 5.1423 5.1423 5.7377 5.7377 5.9816 5.9816 6.2390 6.2390 6.4333 6.4333 6.6086 6.6086 6.7612 6.7612 6.9783 6.9783 7.0417 7.0417 7.2656 7.2656 7.5776 7.5776 7.6683 7.6683 7.9944 7.9944 8.6264 8.6264 9.5743 9.5743 11.5125 11.5125 11.9095 11.9095 13.4686 13.4686 14.3178 14.3178 15.4345 15.4345 15.9679 15.9679 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 0.0000 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 ( 7383 PWs) bands (ev): -41.7229 -41.7229 -41.7190 -41.7190 -13.7871 -13.7871 -13.7669 -13.7669 -13.6140 -13.6140 -13.6074 -13.6074 -13.5882 -13.5882 -13.5824 -13.5824 1.8876 1.8876 3.8059 3.8059 3.9832 3.9832 4.0006 4.0006 4.2348 4.2348 4.5192 4.5192 4.6343 4.6343 4.7938 4.7938 4.9298 4.9298 5.7752 5.7752 6.4770 6.4770 6.5821 6.5821 6.8136 6.8136 6.8854 6.8854 7.0723 7.0723 7.2577 7.2577 7.3826 7.3826 7.5610 7.5610 7.7628 7.7628 8.3248 8.3248 8.7160 8.7160 8.8025 8.8025 9.7874 9.7874 11.5746 11.5746 12.3627 12.3627 12.6824 12.6824 14.1307 14.1307 14.5487 14.5487 14.9333 14.9333 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 0.0000 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 ( 7399 PWs) bands (ev): -41.7227 -41.7227 -41.7192 -41.7192 -13.7860 -13.7860 -13.7686 -13.7686 -13.6146 -13.6146 -13.6051 -13.6051 -13.5902 -13.5902 -13.5818 -13.5818 2.0527 2.0527 3.9385 3.9385 4.0185 4.0185 4.0694 4.0694 4.3617 4.3617 4.6960 4.6960 4.7382 4.7382 4.8746 4.8746 5.0296 5.0296 5.8568 5.8568 6.2067 6.2067 6.4766 6.4766 6.6235 6.6235 6.9033 6.9033 6.9671 6.9671 7.0169 7.0169 7.2511 7.2511 7.2997 7.2997 7.6613 7.6613 7.7526 7.7526 8.0300 8.0300 9.0258 9.0258 10.7971 10.7971 11.7689 11.7689 12.0338 12.0338 12.7567 12.7567 12.9191 12.9191 15.6883 15.6883 15.8570 15.8571 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 0.0000 0.0000 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 ( 7405 PWs) bands (ev): -41.7227 -41.7227 -41.7192 -41.7192 -13.7861 -13.7861 -13.7684 -13.7684 -13.6137 -13.6137 -13.6070 -13.6070 -13.5885 -13.5885 -13.5826 -13.5826 2.0758 2.0758 3.8161 3.8161 4.0779 4.0779 4.1253 4.1253 4.3521 4.3521 4.5692 4.5692 4.7364 4.7364 4.8565 4.8565 4.9866 4.9866 5.8450 5.8450 6.2869 6.2869 6.4863 6.4863 6.6850 6.6850 6.8612 6.8612 6.9815 6.9815 7.1570 7.1570 7.2829 7.2829 7.4449 7.4449 7.6524 7.6524 7.8516 7.8516 8.4769 8.4769 8.6331 8.6331 10.0880 10.0880 11.1709 11.1709 11.7737 11.7737 13.0200 13.0200 14.2109 14.2109 14.8932 14.8932 16.3874 16.3875 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 0.0000 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 ( 7371 PWs) bands (ev): -41.7222 -41.7222 -41.7196 -41.7196 -13.7842 -13.7842 -13.7708 -13.7708 -13.6104 -13.6104 -13.6099 -13.6099 -13.5860 -13.5860 -13.5850 -13.5850 2.4307 2.4307 3.7407 3.7407 4.3162 4.3162 4.3231 4.3231 4.4776 4.4776 4.7410 4.7410 4.8870 4.8870 4.9425 4.9425 5.0355 5.0355 5.9104 5.9104 6.0377 6.0377 6.3103 6.3103 6.6366 6.6366 6.6902 6.6902 6.8827 6.8827 7.0694 7.0694 7.1703 7.1703 7.2276 7.2276 7.5364 7.5364 7.6528 7.6528 7.7890 7.7890 8.0594 8.0594 10.9619 10.9619 11.0093 11.0093 11.0401 11.0401 11.7214 11.7214 15.7356 15.7356 16.8667 16.8667 16.9921 16.9921 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 0.0000 0.0000 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 ( 7361 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7811 -13.7811 -13.7746 -13.7746 -13.6134 -13.6134 -13.6044 -13.6044 -13.5904 -13.5904 -13.5826 -13.5826 2.9454 2.9454 3.7517 3.7517 4.3788 4.3788 4.5605 4.5605 4.6967 4.6967 4.9103 4.9103 4.9534 4.9534 5.0765 5.0765 5.2546 5.2546 5.6878 5.6878 5.9916 5.9916 6.1363 6.1363 6.2775 6.2775 6.4685 6.4685 6.5694 6.5694 6.7400 6.7400 6.9252 6.9252 7.1585 7.1585 7.3276 7.3276 7.5131 7.5131 7.7087 7.7087 7.9644 7.9644 9.5921 9.5921 11.0566 11.0566 11.3091 11.3091 12.9389 12.9389 15.7343 15.7343 16.3708 16.3708 17.4337 17.4337 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 0.0000 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 ( 7408 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7812 -13.7812 -13.7747 -13.7747 -13.6152 -13.6152 -13.5986 -13.5986 -13.5961 -13.5961 -13.5812 -13.5812 2.9214 2.9214 4.0384 4.0384 4.3848 4.3848 4.4325 4.4325 4.7365 4.7365 4.8284 4.8284 4.8808 4.8808 4.9987 4.9987 5.0589 5.0589 5.6251 5.6251 5.8707 5.8707 6.2104 6.2104 6.3960 6.3960 6.4877 6.4877 6.6703 6.6703 6.8224 6.8224 7.0524 7.0524 7.1998 7.1998 7.3662 7.3662 7.5359 7.5359 7.8181 7.8181 8.0002 8.0002 8.8359 8.8359 11.2372 11.2372 11.4868 11.4868 14.8642 14.8642 15.2968 15.2968 15.5402 15.5402 15.8522 15.8522 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 0.0000 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 ( 7390 PWs) bands (ev): -41.7223 -41.7223 -41.7196 -41.7196 -13.7841 -13.7841 -13.7711 -13.7711 -13.6151 -13.6151 -13.6019 -13.6019 -13.5930 -13.5930 -13.5813 -13.5813 2.3914 2.3914 4.0053 4.0053 4.1926 4.1926 4.2731 4.2731 4.5726 4.5726 4.7571 4.7571 4.8508 4.8508 4.9744 4.9744 5.1423 5.1423 5.7377 5.7377 5.9815 5.9815 6.2390 6.2390 6.4332 6.4332 6.6086 6.6086 6.7612 6.7612 6.9783 6.9783 7.0417 7.0417 7.2656 7.2656 7.5776 7.5776 7.6683 7.6683 7.9944 7.9944 8.6264 8.6264 9.5743 9.5743 11.5125 11.5125 11.9095 11.9095 13.4686 13.4686 14.3178 14.3178 15.4345 15.4345 15.9679 15.9680 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 0.0000 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 ( 7366 PWs) bands (ev): -41.7222 -41.7222 -41.7196 -41.7196 -13.7839 -13.7839 -13.7712 -13.7712 -13.6153 -13.6153 -13.6010 -13.6010 -13.5938 -13.5938 -13.5810 -13.5810 2.3360 2.3360 4.0963 4.0963 4.1016 4.1016 4.3497 4.3497 4.5094 4.5094 4.9166 4.9166 4.9712 4.9712 5.2089 5.2089 5.4658 5.4658 5.4934 5.4934 5.7444 5.7444 6.2147 6.2147 6.3737 6.3737 6.4041 6.4041 6.6467 6.6467 6.6917 6.6917 7.0212 7.0212 7.1481 7.1481 7.3289 7.3289 7.6845 7.6845 7.9173 7.9173 9.0185 9.0185 10.7861 10.7861 11.8365 11.8365 12.3189 12.3189 12.4400 12.4400 12.8108 12.8108 16.0396 16.0396 16.9075 16.9076 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 0.0000 0.0000 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 ( 7399 PWs) bands (ev): -41.7221 -41.7221 -41.7198 -41.7198 -13.7833 -13.7833 -13.7722 -13.7722 -13.6151 -13.6151 -13.6012 -13.6012 -13.5938 -13.5938 -13.5813 -13.5813 2.5122 2.5122 4.0703 4.0703 4.2209 4.2209 4.3564 4.3564 4.6058 4.6058 4.7568 4.7568 4.9402 4.9402 5.1054 5.1054 5.2530 5.2530 5.6724 5.6724 5.8839 5.8839 6.1811 6.1811 6.3039 6.3039 6.4765 6.4765 6.6677 6.6677 6.8320 6.8320 7.0077 7.0077 7.1672 7.1672 7.5018 7.5018 7.5937 7.5937 7.9453 7.9453 8.5979 8.5979 9.7130 9.7130 11.3332 11.3332 11.7333 11.7333 13.7891 13.7891 14.2445 14.2445 15.2364 15.2364 16.7573 16.7573 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 0.0000 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 ( 7361 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7811 -13.7811 -13.7746 -13.7746 -13.6134 -13.6134 -13.6044 -13.6044 -13.5904 -13.5904 -13.5826 -13.5826 2.9454 2.9454 3.7517 3.7517 4.3788 4.3788 4.5605 4.5605 4.6967 4.6967 4.9103 4.9103 4.9534 4.9534 5.0765 5.0765 5.2546 5.2546 5.6878 5.6878 5.9916 5.9916 6.1363 6.1363 6.2775 6.2775 6.4685 6.4685 6.5694 6.5694 6.7400 6.7400 6.9252 6.9252 7.1585 7.1585 7.3276 7.3276 7.5131 7.5131 7.7087 7.7087 7.9644 7.9644 9.5921 9.5921 11.0566 11.0566 11.3091 11.3091 12.9389 12.9389 15.7343 15.7343 16.3708 16.3708 17.4337 17.4337 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 0.0000 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 ( 7344 PWs) bands (ev): -41.7209 -41.7209 -41.7209 -41.7209 -13.7779 -13.7779 -13.7779 -13.7779 -13.6094 -13.6094 -13.6094 -13.6094 -13.5858 -13.5858 -13.5858 -13.5858 3.3778 3.3778 3.3778 3.3778 4.5460 4.5460 4.5461 4.5461 4.8809 4.8809 4.8809 4.8809 5.1204 5.1204 5.1205 5.1205 5.5920 5.5920 5.5920 5.5920 5.9861 5.9861 5.9861 5.9861 6.3564 6.3564 6.3564 6.3564 6.4550 6.4550 6.4550 6.4550 6.9117 6.9117 6.9118 6.9118 7.2016 7.2016 7.2016 7.2016 7.7388 7.7388 7.7388 7.7388 10.9499 10.9499 10.9499 10.9499 11.1909 11.1909 11.1909 11.1909 17.6493 17.6493 17.6848 17.6902 17.6924 17.6924 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 0.0000 0.0000 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 ( 7405 PWs) bands (ev): -41.7227 -41.7227 -41.7192 -41.7192 -13.7861 -13.7861 -13.7684 -13.7684 -13.6137 -13.6137 -13.6070 -13.6070 -13.5885 -13.5885 -13.5826 -13.5826 2.0758 2.0758 3.8161 3.8161 4.0779 4.0779 4.1253 4.1253 4.3521 4.3521 4.5692 4.5692 4.7364 4.7364 4.8566 4.8566 4.9866 4.9866 5.8450 5.8450 6.2869 6.2869 6.4863 6.4863 6.6849 6.6849 6.8612 6.8612 6.9815 6.9815 7.1570 7.1570 7.2829 7.2829 7.4449 7.4449 7.6524 7.6524 7.8516 7.8516 8.4769 8.4769 8.6331 8.6331 10.0880 10.0880 11.1709 11.1709 11.7737 11.7737 13.0200 13.0200 14.2109 14.2109 14.8932 14.8932 16.3874 16.3874 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 0.0000 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 ( 7383 PWs) bands (ev): -41.7229 -41.7229 -41.7190 -41.7190 -13.7871 -13.7871 -13.7669 -13.7669 -13.6140 -13.6140 -13.6074 -13.6074 -13.5882 -13.5882 -13.5824 -13.5824 1.8876 1.8876 3.8059 3.8059 3.9833 3.9833 4.0006 4.0006 4.2348 4.2348 4.5192 4.5192 4.6343 4.6343 4.7938 4.7938 4.9298 4.9298 5.7752 5.7752 6.4770 6.4770 6.5821 6.5821 6.8136 6.8136 6.8854 6.8854 7.0723 7.0723 7.2577 7.2577 7.3826 7.3826 7.5610 7.5610 7.7628 7.7628 8.3248 8.3248 8.7160 8.7160 8.8025 8.8025 9.7874 9.7874 11.5746 11.5746 12.3627 12.3627 12.6824 12.6824 14.1307 14.1307 14.5487 14.5487 14.9333 14.9333 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 0.0000 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 ( 7378 PWs) bands (ev): -41.7221 -41.7221 -41.7198 -41.7198 -13.7833 -13.7833 -13.7720 -13.7720 -13.6144 -13.6144 -13.6033 -13.6033 -13.5916 -13.5916 -13.5818 -13.5818 2.5654 2.5654 3.8794 3.8794 4.2574 4.2574 4.4130 4.4130 4.5870 4.5870 4.7751 4.7751 4.8840 4.8840 4.9734 4.9734 5.1202 5.1202 5.7214 5.7214 6.0344 6.0344 6.2113 6.2113 6.4372 6.4372 6.6101 6.6101 6.6979 6.6979 6.9785 6.9785 7.0067 7.0067 7.2972 7.2972 7.5109 7.5109 7.6789 7.6789 7.8574 7.8574 8.4613 8.4613 9.4547 9.4547 10.3811 10.3811 12.9198 12.9198 13.0536 13.0536 14.2229 14.2229 16.2346 16.2346 16.4367 16.4367 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 0.0008 0.0008 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 ( 7378 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7811 -13.7811 -13.7746 -13.7746 -13.6151 -13.6151 -13.5986 -13.5986 -13.5960 -13.5960 -13.5811 -13.5811 2.9284 2.9284 3.9978 3.9978 4.3712 4.3712 4.4638 4.4638 4.6232 4.6232 4.8433 4.8433 4.9235 4.9235 5.0261 5.0261 5.1902 5.1902 5.6895 5.6895 5.9255 5.9255 6.0685 6.0685 6.2988 6.2988 6.4929 6.4929 6.6061 6.6061 6.7933 6.7933 7.0153 7.0153 7.1864 7.1864 7.3995 7.3995 7.5250 7.5250 7.7852 7.7852 8.1953 8.1953 9.1464 9.1464 10.1528 10.1528 12.9322 12.9322 13.7779 13.7779 15.0487 15.0487 15.2048 15.2048 16.3025 16.3025 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 0.0000 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 ( 7399 PWs) bands (ev): -41.7221 -41.7221 -41.7198 -41.7198 -13.7833 -13.7833 -13.7722 -13.7722 -13.6151 -13.6151 -13.6012 -13.6012 -13.5938 -13.5938 -13.5813 -13.5813 2.5122 2.5122 4.0703 4.0703 4.2209 4.2209 4.3564 4.3564 4.6058 4.6058 4.7568 4.7568 4.9402 4.9402 5.1055 5.1055 5.2530 5.2530 5.6724 5.6724 5.8839 5.8839 6.1811 6.1811 6.3039 6.3039 6.4765 6.4765 6.6677 6.6677 6.8320 6.8320 7.0077 7.0077 7.1672 7.1672 7.5018 7.5018 7.5937 7.5937 7.9453 7.9453 8.5979 8.5979 9.7130 9.7130 11.3332 11.3332 11.7333 11.7333 13.7891 13.7891 14.2445 14.2445 15.2364 15.2364 16.7573 16.7573 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 0.0000 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 ( 7390 PWs) bands (ev): -41.7223 -41.7223 -41.7196 -41.7196 -13.7841 -13.7841 -13.7711 -13.7711 -13.6151 -13.6151 -13.6019 -13.6019 -13.5930 -13.5930 -13.5813 -13.5813 2.3914 2.3914 4.0053 4.0053 4.1926 4.1926 4.2731 4.2731 4.5726 4.5726 4.7572 4.7572 4.8508 4.8508 4.9744 4.9744 5.1423 5.1423 5.7377 5.7377 5.9815 5.9815 6.2390 6.2390 6.4332 6.4332 6.6086 6.6086 6.7612 6.7612 6.9783 6.9783 7.0417 7.0417 7.2656 7.2656 7.5776 7.5776 7.6683 7.6683 7.9944 7.9944 8.6264 8.6264 9.5743 9.5743 11.5125 11.5125 11.9095 11.9095 13.4686 13.4686 14.3178 14.3178 15.4345 15.4345 15.9679 15.9679 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 0.0000 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 ( 7378 PWs) bands (ev): -41.7221 -41.7221 -41.7198 -41.7198 -13.7833 -13.7833 -13.7720 -13.7720 -13.6144 -13.6144 -13.6033 -13.6033 -13.5916 -13.5916 -13.5818 -13.5818 2.5654 2.5654 3.8794 3.8794 4.2574 4.2574 4.4130 4.4130 4.5870 4.5870 4.7751 4.7751 4.8840 4.8840 4.9734 4.9734 5.1202 5.1202 5.7214 5.7214 6.0344 6.0344 6.2113 6.2113 6.4372 6.4372 6.6101 6.6101 6.6979 6.6979 6.9785 6.9785 7.0067 7.0067 7.2972 7.2972 7.5109 7.5109 7.6789 7.6789 7.8574 7.8574 8.4613 8.4613 9.4547 9.4547 10.3811 10.3811 12.9198 12.9198 13.0536 13.0536 14.2229 14.2229 16.2346 16.2346 16.4367 16.4367 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 0.0008 0.0008 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 ( 7361 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7811 -13.7811 -13.7746 -13.7746 -13.6134 -13.6134 -13.6044 -13.6044 -13.5904 -13.5904 -13.5826 -13.5826 2.9454 2.9454 3.7517 3.7517 4.3788 4.3788 4.5605 4.5605 4.6967 4.6967 4.9103 4.9103 4.9534 4.9534 5.0765 5.0765 5.2546 5.2546 5.6878 5.6878 5.9916 5.9916 6.1363 6.1363 6.2775 6.2775 6.4685 6.4685 6.5693 6.5693 6.7400 6.7400 6.9252 6.9252 7.1585 7.1585 7.3276 7.3276 7.5131 7.5131 7.7087 7.7087 7.9644 7.9644 9.5921 9.5921 11.0566 11.0566 11.3091 11.3091 12.9389 12.9389 15.7343 15.7343 16.3708 16.3708 17.4337 17.4337 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 0.0000 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 ( 7388 PWs) bands (ev): -41.7209 -41.7209 -41.7209 -41.7209 -13.7787 -13.7787 -13.7773 -13.7773 -13.6143 -13.6143 -13.6017 -13.6017 -13.5930 -13.5930 -13.5819 -13.5819 3.4247 3.4247 3.5109 3.5109 4.4066 4.4066 4.5181 4.5181 4.7343 4.7343 4.9463 4.9463 4.9855 4.9855 5.0633 5.0633 5.3330 5.3330 5.7362 5.7362 6.0215 6.0215 6.0484 6.0484 6.1325 6.1325 6.4372 6.4372 6.4454 6.4454 6.6828 6.6828 6.9332 6.9332 7.1684 7.1684 7.3262 7.3262 7.3445 7.3445 7.8063 7.8063 7.9003 7.9003 9.5497 9.5497 9.7336 9.7336 12.9491 12.9491 13.0208 13.0208 15.4135 15.4135 15.4694 15.4694 17.9772 17.9772 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 k = 0.1667-0.6736-0.0680 ( 7378 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7811 -13.7811 -13.7746 -13.7746 -13.6151 -13.6151 -13.5986 -13.5986 -13.5960 -13.5960 -13.5811 -13.5811 2.9284 2.9284 3.9978 3.9978 4.3712 4.3712 4.4638 4.4638 4.6232 4.6232 4.8433 4.8433 4.9235 4.9235 5.0261 5.0261 5.1902 5.1902 5.6895 5.6895 5.9255 5.9255 6.0685 6.0685 6.2988 6.2988 6.4929 6.4929 6.6061 6.6061 6.7933 6.7933 7.0153 7.0153 7.1864 7.1864 7.3995 7.3995 7.5250 7.5250 7.7852 7.7852 8.1953 8.1953 9.1464 9.1464 10.1528 10.1528 12.9322 12.9322 13.7779 13.7779 15.0487 15.0487 15.2048 15.2048 16.3025 16.3025 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 0.0000 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 ( 7408 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7812 -13.7812 -13.7747 -13.7747 -13.6152 -13.6152 -13.5986 -13.5986 -13.5961 -13.5961 -13.5812 -13.5812 2.9215 2.9215 4.0384 4.0384 4.3849 4.3849 4.4325 4.4325 4.7365 4.7365 4.8284 4.8284 4.8808 4.8808 4.9987 4.9987 5.0589 5.0589 5.6251 5.6251 5.8707 5.8707 6.2104 6.2104 6.3960 6.3960 6.4877 6.4877 6.6703 6.6703 6.8224 6.8224 7.0524 7.0524 7.1998 7.1998 7.3662 7.3662 7.5359 7.5359 7.8181 7.8181 8.0002 8.0002 8.8359 8.8359 11.2372 11.2372 11.4868 11.4868 14.8642 14.8642 15.2968 15.2968 15.5402 15.5402 15.8522 15.8522 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 0.0000 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 ( 7378 PWs) bands (ev): -41.7216 -41.7216 -41.7203 -41.7203 -13.7811 -13.7811 -13.7746 -13.7746 -13.6151 -13.6151 -13.5986 -13.5986 -13.5960 -13.5960 -13.5811 -13.5811 2.9284 2.9284 3.9978 3.9978 4.3712 4.3712 4.4638 4.4638 4.6232 4.6232 4.8433 4.8433 4.9235 4.9235 5.0261 5.0261 5.1902 5.1902 5.6895 5.6895 5.9255 5.9255 6.0685 6.0685 6.2988 6.2988 6.4929 6.4929 6.6061 6.6061 6.7933 6.7933 7.0153 7.0153 7.1864 7.1864 7.3995 7.3995 7.5250 7.5250 7.7852 7.7852 8.1953 8.1953 9.1464 9.1464 10.1528 10.1528 12.9322 12.9322 13.7780 13.7780 15.0486 15.0486 15.2048 15.2048 16.3025 16.3025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2836 ev ! total energy = -535.18616976 Ry Harris-Foulkes estimate = -535.18616976 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.71083661 Ry hartree contribution = 122.50065467 Ry xc contribution = -156.77039433 Ry ewald contribution = -357.20559113 Ry smearing contrib. (-TS) = -0.00000235 Ry convergence has been achieved in 11 iterations Writing output data file NaAu2.save init_run : 3.05s CPU 3.17s WALL ( 1 calls) electrons : 108.00s CPU 109.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.77s CPU 2.83s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 92.59s CPU 93.59s WALL ( 12 calls) sum_band : 14.42s CPU 14.58s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.08s WALL ( 12 calls) newd : 0.87s CPU 0.89s WALL ( 12 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 800 calls) cegterg : 89.13s CPU 89.96s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.83s CPU 1.79s WALL ( 384 calls) addusdens : 0.55s CPU 0.57s WALL ( 12 calls) Called by *egterg: h_psi : 63.60s CPU 64.23s WALL ( 1718 calls) s_psi : 2.98s CPU 3.00s WALL ( 1718 calls) g_psi : 0.14s CPU 0.13s WALL ( 1302 calls) cdiaghg : 15.39s CPU 15.57s WALL ( 1654 calls) cegterg:over : 3.21s CPU 3.22s WALL ( 1302 calls) cegterg:upda : 2.65s CPU 2.58s WALL ( 1302 calls) cegterg:last : 1.06s CPU 1.11s WALL ( 416 calls) cdiaghg:chol : 0.95s CPU 0.92s WALL ( 1654 calls) cdiaghg:inve : 0.60s CPU 0.60s WALL ( 1654 calls) cdiaghg:para : 1.03s CPU 1.06s WALL ( 3308 calls) Called by h_psi: h_psi:vloc : 57.02s CPU 57.56s WALL ( 1718 calls) h_psi:vnl : 6.37s CPU 6.44s WALL ( 1718 calls) add_vuspsi : 3.42s CPU 3.36s WALL ( 1718 calls) General routines calbec : 3.95s CPU 4.11s WALL ( 2102 calls) fft : 0.12s CPU 0.15s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 62.84s CPU 63.63s WALL ( 380732 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 20.07s CPU 19.90s WALL ( 381194 calls) PWSCF : 1m55.16s CPU 1m57.78s WALL This run was terminated on: 13:25:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=