Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:49 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 116 67 18 4957 2185 321 Max 117 68 19 4961 2208 326 Sum 4189 2419 673 178463 79063 11647 bravais-lattice index = 14 lattice parameter (alat) = 13.6887 a.u. unit-cell volume = 1813.7430 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.688743 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 178463 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 79063 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.42 Mb ( 568, 164) NL pseudopotentials 1.91 Mb ( 284, 440) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4958) G-vector shells 0.01 Mb ( 950) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.69 Mb ( 568, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.20 Mb ( 440, 2, 164) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 135.99606, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 76.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 17.8 secs total energy = -802.26553997 Ry Harris-Foulkes estimate = -806.43366610 Ry estimated scf accuracy < 5.58143291 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-03, avg # of iterations = 3.8 total cpu time spent up to now is 35.1 secs total energy = -804.05033459 Ry Harris-Foulkes estimate = -807.21807449 Ry estimated scf accuracy < 6.73648416 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-03, avg # of iterations = 2.5 negative rho (up, down): 9.268E-04 0.000E+00 total cpu time spent up to now is 44.8 secs total energy = -804.39170823 Ry Harris-Foulkes estimate = -804.70882972 Ry estimated scf accuracy < 0.78484726 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 4.0 negative rho (up, down): 1.252E-02 0.000E+00 total cpu time spent up to now is 64.1 secs total energy = -805.32141644 Ry Harris-Foulkes estimate = -805.48633811 Ry estimated scf accuracy < 0.51849470 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 1.0 negative rho (up, down): 5.375E-02 0.000E+00 total cpu time spent up to now is 72.9 secs total energy = -805.31623725 Ry Harris-Foulkes estimate = -805.34474288 Ry estimated scf accuracy < 0.16913841 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.0 negative rho (up, down): 1.459E-03 0.000E+00 total cpu time spent up to now is 86.4 secs total energy = -805.30597959 Ry Harris-Foulkes estimate = -805.36772377 Ry estimated scf accuracy < 0.02417156 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.2 total cpu time spent up to now is 103.2 secs total energy = -805.33485437 Ry Harris-Foulkes estimate = -805.33764278 Ry estimated scf accuracy < 0.00411662 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 3.3 total cpu time spent up to now is 116.6 secs total energy = -805.33427457 Ry Harris-Foulkes estimate = -805.33642043 Ry estimated scf accuracy < 0.00316442 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.0 total cpu time spent up to now is 129.0 secs total energy = -805.33487874 Ry Harris-Foulkes estimate = -805.33520778 Ry estimated scf accuracy < 0.00011076 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 3.9 total cpu time spent up to now is 144.9 secs total energy = -805.33509524 Ry Harris-Foulkes estimate = -805.33511634 Ry estimated scf accuracy < 0.00001445 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.1 total cpu time spent up to now is 159.9 secs total energy = -805.33513799 Ry Harris-Foulkes estimate = -805.33513021 Ry estimated scf accuracy < 0.00000484 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.8 total cpu time spent up to now is 171.3 secs total energy = -805.33513530 Ry Harris-Foulkes estimate = -805.33513910 Ry estimated scf accuracy < 0.00000180 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 184.5 secs total energy = -805.33513645 Ry Harris-Foulkes estimate = -805.33513721 Ry estimated scf accuracy < 0.00000044 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 198.2 secs total energy = -805.33513724 Ry Harris-Foulkes estimate = -805.33513727 Ry estimated scf accuracy < 0.00000057 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 210.0 secs total energy = -805.33513725 Ry Harris-Foulkes estimate = -805.33513735 Ry estimated scf accuracy < 0.00000029 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.6 total cpu time spent up to now is 219.2 secs total energy = -805.33513612 Ry Harris-Foulkes estimate = -805.33513726 Ry estimated scf accuracy < 0.00000025 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.8 total cpu time spent up to now is 232.3 secs total energy = -805.33513672 Ry Harris-Foulkes estimate = -805.33513672 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 2.9 total cpu time spent up to now is 245.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9841 PWs) bands (ev): -13.0866 -13.0866 -11.1900 -11.1900 -11.1861 -11.1861 -11.1861 -11.1861 -11.0795 -11.0795 -11.0794 -11.0794 -10.9856 -10.9856 -10.9855 -10.9855 -10.9757 -10.9757 -10.8133 -10.8133 -9.6359 -9.6359 -9.6359 -9.6359 -2.0916 -2.0916 -2.0916 -2.0916 -2.0838 -2.0838 0.1575 0.1575 0.3408 0.3408 0.3408 0.3408 1.0400 1.0400 1.1509 1.1509 1.4251 1.4251 1.4251 1.4251 2.0747 2.0747 2.7328 2.7328 2.7521 2.7521 2.7521 2.7521 4.0404 4.0404 4.0404 4.0404 4.1036 4.1036 4.1036 4.1036 4.1349 4.1349 4.1350 4.1350 4.1554 4.1554 4.1977 4.1977 4.1977 4.1977 4.2557 4.2557 4.2743 4.2743 4.6940 4.6940 4.7435 4.7435 4.7435 4.7435 5.0488 5.0488 5.0488 5.0488 5.0517 5.0517 5.0755 5.0755 5.0755 5.0755 5.1124 5.1124 5.1609 5.1609 5.1609 5.1609 5.3239 5.3239 5.3583 5.3583 5.3583 5.3583 5.4244 5.4244 5.6399 5.6399 5.6399 5.6399 5.7883 5.7883 5.8809 5.8809 5.9180 5.9180 5.9181 5.9181 6.2408 6.2408 6.2408 6.2408 6.9601 6.9601 6.9601 6.9601 7.0021 7.0021 7.0022 7.0022 7.1658 7.1658 7.2127 7.2127 7.2127 7.2127 7.2841 7.2841 7.6046 7.6046 10.0632 10.0632 10.1741 10.1741 12.4181 12.4181 12.4181 12.4181 12.4353 12.4353 13.1129 13.1129 13.1129 13.1129 13.1278 13.1278 13.6414 13.6414 13.6414 13.6414 13.8464 13.8464 14.0303 14.0303 14.0303 14.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 9834 PWs) bands (ev): -12.9671 -12.9671 -11.7921 -11.7921 -11.4126 -11.4126 -11.3965 -11.3965 -11.0617 -11.0617 -11.0217 -11.0217 -10.9084 -10.9084 -10.6786 -10.6786 -10.6698 -10.6698 -10.3540 -10.3540 -9.7605 -9.7605 -9.7570 -9.7570 -2.3514 -2.3514 -2.3355 -2.3355 -2.1621 -2.1621 0.2570 0.2570 0.6012 0.6012 0.7058 0.7058 0.7674 0.7674 1.4500 1.4500 1.6278 1.6278 1.6633 1.6633 1.9746 1.9746 2.9253 2.9253 2.9932 2.9932 3.0125 3.0125 3.2977 3.2977 3.3013 3.3013 3.8550 3.8550 4.1003 4.1003 4.1877 4.1877 4.1987 4.1987 4.2599 4.2599 4.2820 4.2820 4.4786 4.4786 4.4883 4.4883 4.5008 4.5008 4.6669 4.6669 4.6678 4.6678 4.6910 4.6910 4.7741 4.7741 4.8972 4.8972 4.9026 4.9026 4.9737 4.9737 5.0039 5.0039 5.0845 5.0845 5.1759 5.1759 5.1884 5.1884 5.2970 5.2970 5.3649 5.3649 5.3754 5.3754 5.4275 5.4275 5.6798 5.6798 5.7400 5.7400 5.7896 5.7896 5.8396 5.8396 5.9204 5.9204 5.9465 5.9465 6.1280 6.1280 6.2806 6.2806 6.7334 6.7334 6.8638 6.8638 6.8773 6.8773 6.9732 6.9732 7.1030 7.1030 7.1041 7.1041 7.1940 7.1940 7.2302 7.2302 8.4937 8.4937 10.2432 10.2432 10.4056 10.4056 11.9390 11.9390 12.3553 12.3553 12.3689 12.3689 12.8002 12.8002 12.8028 12.8028 12.8163 12.8163 13.9078 13.9078 14.0356 14.0356 14.2732 14.2732 14.6464 14.6465 14.6659 14.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9864 PWs) bands (ev): -12.7624 -12.7624 -12.2141 -12.2141 -11.5110 -11.5110 -11.4926 -11.4926 -11.0654 -11.0654 -11.0246 -11.0246 -10.9100 -10.9100 -10.3583 -10.3583 -10.3558 -10.3558 -10.0785 -10.0785 -9.9792 -9.9792 -9.9667 -9.9667 -2.5580 -2.5580 -2.5300 -2.5300 -2.2447 -2.2447 0.2620 0.2620 0.6463 0.6463 0.7741 0.7741 0.9126 0.9126 1.7840 1.7840 1.9148 1.9148 2.3156 2.3156 2.3929 2.3929 2.4555 2.4555 2.4698 2.4698 3.1912 3.1912 3.4539 3.4539 3.4845 3.4845 3.5233 3.5233 3.9632 3.9632 3.9999 3.9999 4.1048 4.1048 4.2222 4.2222 4.2257 4.2257 4.3811 4.3811 4.4008 4.4008 4.4667 4.4667 4.5030 4.5030 4.5154 4.5154 4.5852 4.5852 4.6745 4.6745 4.7743 4.7743 4.8592 4.8592 4.8606 4.8606 4.9346 4.9346 5.0935 5.0935 5.2640 5.2640 5.3570 5.3570 5.3591 5.3591 5.4040 5.4040 5.5008 5.5008 5.5771 5.5771 5.7807 5.7807 5.7893 5.7893 5.8756 5.8756 5.8887 5.8887 6.0491 6.0491 6.2033 6.2033 6.2194 6.2194 6.2858 6.2858 6.2972 6.2972 6.4860 6.4860 6.5057 6.5057 6.9470 6.9470 7.0402 7.0402 7.0785 7.0785 7.1809 7.1809 7.2004 7.2004 9.7545 9.7545 9.9709 9.9709 10.6545 10.6545 11.4918 11.4918 12.2557 12.2557 12.2946 12.2946 12.3981 12.3981 12.7225 12.7225 12.7350 12.7350 14.1533 14.1533 14.4279 14.4279 14.9209 14.9209 15.0433 15.0434 15.0975 15.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9834 PWs) bands (ev): -12.9671 -12.9671 -11.7921 -11.7921 -11.4126 -11.4126 -11.3964 -11.3964 -11.0617 -11.0617 -11.0218 -11.0218 -10.9084 -10.9084 -10.6785 -10.6785 -10.6697 -10.6697 -10.3539 -10.3539 -9.7605 -9.7605 -9.7570 -9.7570 -2.3514 -2.3514 -2.3355 -2.3355 -2.1621 -2.1621 0.2569 0.2569 0.6012 0.6012 0.7058 0.7058 0.7674 0.7674 1.4501 1.4501 1.6278 1.6278 1.6633 1.6633 1.9746 1.9746 2.9253 2.9253 2.9932 2.9932 3.0125 3.0125 3.2977 3.2977 3.3013 3.3013 3.8550 3.8550 4.1003 4.1003 4.1877 4.1877 4.1987 4.1987 4.2599 4.2599 4.2820 4.2820 4.4786 4.4786 4.4883 4.4883 4.5008 4.5008 4.6669 4.6669 4.6678 4.6678 4.6910 4.6910 4.7741 4.7741 4.8972 4.8972 4.9026 4.9026 4.9737 4.9737 5.0039 5.0039 5.0846 5.0846 5.1760 5.1760 5.1884 5.1884 5.2970 5.2970 5.3649 5.3649 5.3754 5.3754 5.4274 5.4274 5.6798 5.6798 5.7401 5.7401 5.7896 5.7896 5.8396 5.8396 5.9204 5.9204 5.9465 5.9465 6.1280 6.1280 6.2806 6.2806 6.7333 6.7333 6.8638 6.8638 6.8773 6.8773 6.9733 6.9733 7.1030 7.1030 7.1041 7.1041 7.1941 7.1941 7.2303 7.2303 8.4937 8.4937 10.2433 10.2433 10.4056 10.4056 11.9390 11.9390 12.3552 12.3552 12.3689 12.3689 12.8002 12.8002 12.8028 12.8028 12.8163 12.8163 13.9078 13.9078 14.0356 14.0356 14.2732 14.2732 14.6463 14.6465 14.6659 14.6661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9829 PWs) bands (ev): -12.9227 -12.9227 -11.7973 -11.7973 -11.5509 -11.5509 -11.5467 -11.5467 -11.0117 -11.0117 -11.0058 -11.0058 -10.8886 -10.8886 -10.5410 -10.5410 -10.5328 -10.5328 -10.3636 -10.3636 -9.8905 -9.8905 -9.7024 -9.7024 -2.6162 -2.6162 -2.6109 -2.6109 -1.6734 -1.6734 0.4340 0.4340 0.4502 0.4502 0.5525 0.5525 0.9118 0.9118 1.5428 1.5428 1.6670 1.6670 1.7492 1.7492 1.9391 1.9391 2.8596 2.8596 3.1139 3.1139 3.1260 3.1260 3.3096 3.3096 3.3470 3.3470 3.5014 3.5014 3.9738 3.9738 4.1411 4.1411 4.1417 4.1417 4.2195 4.2195 4.2760 4.2760 4.3519 4.3519 4.5875 4.5875 4.6279 4.6279 4.6762 4.6762 4.7222 4.7222 4.7597 4.7597 4.7739 4.7739 4.8134 4.8134 4.8317 4.8317 4.9319 4.9319 5.0710 5.0710 5.0776 5.0776 5.1977 5.1977 5.2451 5.2451 5.3034 5.3034 5.3196 5.3196 5.4641 5.4641 5.5137 5.5137 5.6628 5.6628 5.7383 5.7383 5.8023 5.8023 5.8314 5.8314 5.9044 5.9044 5.9279 5.9279 6.1722 6.1722 6.2289 6.2289 6.7276 6.7276 6.8179 6.8179 6.8577 6.8577 6.9136 6.9136 7.0627 7.0627 7.1096 7.1096 7.1648 7.1648 7.2037 7.2037 8.6825 8.6825 10.3155 10.3155 10.4735 10.4735 11.9381 11.9381 12.0841 12.0841 12.0913 12.0913 12.8492 12.8492 12.8581 12.8581 13.0187 13.0187 13.5940 13.5940 14.3969 14.3969 14.4941 14.4941 14.5343 14.5343 14.9623 14.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9865 PWs) bands (ev): -12.6886 -12.6886 -12.2102 -12.2102 -11.7406 -11.7406 -11.6303 -11.6303 -11.0134 -11.0134 -10.8015 -10.8015 -10.7509 -10.7509 -10.5115 -10.5115 -10.3552 -10.3552 -10.0803 -10.0803 -10.0388 -10.0388 -9.8652 -9.8652 -2.8904 -2.8904 -2.8149 -2.8149 -1.5375 -1.5375 -0.1087 -0.1087 0.5109 0.5109 1.2318 1.2318 1.3071 1.3071 1.7257 1.7257 1.8228 1.8228 2.0120 2.0120 2.3248 2.3248 2.5237 2.5237 2.6447 2.6447 3.1449 3.1449 3.5088 3.5088 3.5402 3.5402 3.5686 3.5686 3.6069 3.6069 3.6468 3.6468 3.9548 3.9548 4.1260 4.1260 4.3219 4.3219 4.3710 4.3710 4.4736 4.4736 4.4982 4.4982 4.5395 4.5395 4.6118 4.6118 4.6848 4.6848 4.7905 4.7905 4.8589 4.8589 4.8926 4.8926 4.9461 4.9461 4.9995 4.9995 5.1066 5.1066 5.1386 5.1386 5.2882 5.2882 5.3622 5.3622 5.4256 5.4256 5.5549 5.5549 5.6737 5.6737 5.7575 5.7575 5.8224 5.8224 5.8549 5.8549 5.9023 5.9023 6.0373 6.0373 6.0855 6.0855 6.1585 6.1585 6.2583 6.2583 6.4259 6.4259 6.5401 6.5401 6.7288 6.7288 6.8407 6.8407 6.9085 6.9085 6.9718 6.9718 7.1145 7.1145 7.1542 7.1542 9.7523 9.7523 10.3131 10.3131 10.6909 10.6909 11.3723 11.3723 11.8567 11.8567 11.9564 11.9564 12.3659 12.3659 12.7464 12.7464 13.3877 13.3877 14.0395 14.0395 14.5046 14.5046 14.8810 14.8810 15.1248 15.1248 15.2028 15.2028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9873 PWs) bands (ev): -12.7856 -12.7856 -12.0750 -12.0750 -11.7364 -11.7364 -11.5419 -11.5419 -11.0168 -11.0168 -10.8137 -10.8137 -10.6970 -10.6970 -10.6596 -10.6596 -10.4976 -10.4976 -10.0581 -10.0581 -9.9779 -9.9779 -9.8534 -9.8534 -2.7986 -2.7986 -2.5970 -2.5970 -1.8432 -1.8432 0.0913 0.0913 0.4743 0.4743 0.9880 0.9880 1.4210 1.4210 1.6366 1.6366 1.7457 1.7457 1.9348 1.9348 2.0138 2.0138 2.6881 2.6881 2.9098 2.9098 3.1630 3.1630 3.2690 3.2690 3.4148 3.4148 3.6082 3.6082 3.7989 3.7989 3.8735 3.8735 4.1606 4.1606 4.2212 4.2212 4.3000 4.3000 4.3176 4.3176 4.4306 4.4306 4.4622 4.4622 4.5740 4.5740 4.6185 4.6185 4.7272 4.7272 4.8289 4.8289 4.8752 4.8752 4.9180 4.9180 4.9551 4.9551 4.9717 4.9717 5.0059 5.0059 5.1168 5.1168 5.1875 5.1875 5.3314 5.3314 5.4541 5.4541 5.5064 5.5064 5.6534 5.6534 5.6733 5.6733 5.7850 5.7850 5.8441 5.8441 5.8803 5.8803 5.9937 5.9937 6.0754 6.0754 6.1286 6.1286 6.2742 6.2742 6.5895 6.5895 6.6447 6.6447 6.7698 6.7698 6.8356 6.8356 6.9242 6.9242 7.0339 7.0339 7.1374 7.1374 7.1573 7.1573 9.4092 9.4092 10.3423 10.3423 10.6174 10.6174 11.6934 11.6934 11.7777 11.7777 12.0987 12.0987 12.4723 12.4723 12.7811 12.7811 13.1116 13.1116 14.1253 14.1253 14.4017 14.4017 14.6782 14.6782 14.9612 14.9612 15.1499 15.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9864 PWs) bands (ev): -12.7624 -12.7624 -12.2141 -12.2141 -11.5110 -11.5110 -11.4926 -11.4926 -11.0654 -11.0654 -11.0246 -11.0246 -10.9100 -10.9100 -10.3583 -10.3583 -10.3557 -10.3557 -10.0785 -10.0785 -9.9792 -9.9792 -9.9667 -9.9667 -2.5580 -2.5580 -2.5300 -2.5300 -2.2447 -2.2447 0.2620 0.2620 0.6463 0.6463 0.7741 0.7741 0.9125 0.9125 1.7840 1.7840 1.9148 1.9148 2.3156 2.3156 2.3929 2.3929 2.4555 2.4555 2.4698 2.4698 3.1912 3.1912 3.4539 3.4539 3.4845 3.4845 3.5233 3.5233 3.9633 3.9633 3.9999 3.9999 4.1047 4.1047 4.2222 4.2222 4.2257 4.2257 4.3811 4.3811 4.4008 4.4008 4.4667 4.4667 4.5030 4.5030 4.5154 4.5154 4.5853 4.5853 4.6745 4.6745 4.7743 4.7743 4.8592 4.8592 4.8606 4.8606 4.9346 4.9346 5.0935 5.0935 5.2639 5.2639 5.3570 5.3570 5.3590 5.3590 5.4041 5.4041 5.5007 5.5007 5.5773 5.5773 5.7809 5.7809 5.7893 5.7893 5.8755 5.8755 5.8886 5.8886 6.0490 6.0490 6.2034 6.2034 6.2195 6.2195 6.2857 6.2857 6.2971 6.2971 6.4859 6.4859 6.5056 6.5056 6.9471 6.9471 7.0402 7.0402 7.0785 7.0785 7.1809 7.1809 7.2004 7.2004 9.7545 9.7545 9.9709 9.9709 10.6545 10.6545 11.4919 11.4919 12.2557 12.2557 12.2945 12.2945 12.3982 12.3982 12.7225 12.7225 12.7350 12.7350 14.1533 14.1533 14.4279 14.4279 14.9209 14.9209 15.0433 15.0433 15.0975 15.0975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9865 PWs) bands (ev): -12.6886 -12.6886 -12.2102 -12.2102 -11.7406 -11.7406 -11.6303 -11.6303 -11.0134 -11.0134 -10.8015 -10.8015 -10.7509 -10.7509 -10.5115 -10.5115 -10.3551 -10.3551 -10.0803 -10.0803 -10.0388 -10.0388 -9.8652 -9.8652 -2.8904 -2.8904 -2.8149 -2.8149 -1.5375 -1.5375 -0.1087 -0.1087 0.5109 0.5109 1.2318 1.2318 1.3071 1.3071 1.7256 1.7256 1.8228 1.8228 2.0120 2.0120 2.3248 2.3248 2.5237 2.5237 2.6447 2.6447 3.1449 3.1449 3.5088 3.5088 3.5402 3.5402 3.5686 3.5686 3.6069 3.6069 3.6468 3.6468 3.9548 3.9548 4.1260 4.1260 4.3219 4.3219 4.3710 4.3710 4.4736 4.4736 4.4982 4.4982 4.5395 4.5395 4.6118 4.6118 4.6848 4.6848 4.7905 4.7905 4.8588 4.8588 4.8926 4.8926 4.9461 4.9461 4.9995 4.9995 5.1066 5.1066 5.1386 5.1386 5.2882 5.2882 5.3622 5.3622 5.4256 5.4256 5.5549 5.5549 5.6737 5.6737 5.7575 5.7575 5.8224 5.8224 5.8549 5.8549 5.9023 5.9023 6.0372 6.0372 6.0855 6.0855 6.1585 6.1585 6.2583 6.2583 6.4258 6.4258 6.5401 6.5401 6.7288 6.7288 6.8407 6.8407 6.9085 6.9085 6.9718 6.9718 7.1145 7.1145 7.1542 7.1542 9.7523 9.7523 10.3131 10.3131 10.6909 10.6909 11.3723 11.3723 11.8566 11.8566 11.9564 11.9564 12.3659 12.3659 12.7464 12.7464 13.3877 13.3877 14.0395 14.0395 14.5046 14.5046 14.8810 14.8810 15.1248 15.1248 15.2028 15.2028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9922 PWs) bands (ev): -12.4611 -12.4611 -12.4611 -12.4611 -11.7138 -11.7138 -11.7138 -11.7138 -11.0141 -11.0141 -11.0140 -11.0140 -10.4311 -10.4311 -10.4311 -10.4311 -10.2750 -10.2750 -10.2750 -10.2750 -9.9318 -9.9318 -9.9318 -9.9318 -3.0354 -3.0354 -3.0354 -3.0354 -0.6316 -0.6316 -0.6316 -0.6316 0.5715 0.5715 0.5715 0.5715 1.7908 1.7908 1.7908 1.7908 2.3426 2.3426 2.3426 2.3426 2.4745 2.4745 2.4745 2.4745 2.5140 2.5140 2.5140 2.5140 3.2159 3.2159 3.2159 3.2159 3.6928 3.6928 3.6928 3.6928 3.7477 3.7477 3.7477 3.7477 4.3231 4.3231 4.3231 4.3231 4.3375 4.3375 4.3376 4.3376 4.5450 4.5450 4.5450 4.5450 4.6525 4.6525 4.6525 4.6525 4.6979 4.6979 4.6980 4.6980 5.0439 5.0439 5.0440 5.0440 5.0989 5.0989 5.0990 5.0990 5.2918 5.2918 5.2918 5.2918 5.4122 5.4122 5.4122 5.4122 5.7591 5.7591 5.7592 5.7592 5.8054 5.8054 5.8054 5.8054 5.8631 5.8631 5.8631 5.8631 6.0888 6.0888 6.0889 6.0889 6.1998 6.1998 6.1999 6.1999 6.3729 6.3729 6.3730 6.3730 6.5592 6.5592 6.5593 6.5593 7.0264 7.0264 7.0264 7.0264 7.1498 7.1498 7.1499 7.1499 10.1111 10.1111 10.1111 10.1111 10.9681 10.9681 10.9681 10.9681 11.7625 11.7625 11.7625 11.7625 12.6752 12.6752 12.6752 12.6752 13.7928 13.7928 13.7929 13.7929 14.4389 14.4389 14.4389 14.4389 15.3130 15.3130 15.3130 15.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9865 PWs) bands (ev): -12.6886 -12.6886 -12.2102 -12.2102 -11.7405 -11.7405 -11.6303 -11.6303 -11.0135 -11.0135 -10.8015 -10.8015 -10.7509 -10.7509 -10.5115 -10.5115 -10.3552 -10.3552 -10.0803 -10.0803 -10.0388 -10.0388 -9.8652 -9.8652 -2.8904 -2.8904 -2.8149 -2.8149 -1.5375 -1.5375 -0.1087 -0.1087 0.5109 0.5109 1.2318 1.2318 1.3072 1.3072 1.7257 1.7257 1.8228 1.8228 2.0120 2.0120 2.3248 2.3248 2.5237 2.5237 2.6447 2.6447 3.1449 3.1449 3.5088 3.5088 3.5402 3.5402 3.5686 3.5686 3.6069 3.6069 3.6468 3.6468 3.9548 3.9548 4.1260 4.1260 4.3219 4.3219 4.3710 4.3710 4.4736 4.4736 4.4982 4.4982 4.5395 4.5395 4.6119 4.6119 4.6848 4.6848 4.7905 4.7905 4.8588 4.8588 4.8926 4.8926 4.9461 4.9461 4.9995 4.9995 5.1066 5.1066 5.1386 5.1386 5.2882 5.2882 5.3622 5.3622 5.4256 5.4256 5.5549 5.5549 5.6737 5.6737 5.7575 5.7575 5.8224 5.8224 5.8549 5.8549 5.9023 5.9023 6.0372 6.0372 6.0855 6.0855 6.1585 6.1585 6.2583 6.2583 6.4259 6.4259 6.5401 6.5401 6.7288 6.7288 6.8407 6.8407 6.9085 6.9085 6.9718 6.9718 7.1145 7.1145 7.1542 7.1542 9.7523 9.7523 10.3131 10.3131 10.6909 10.6909 11.3723 11.3723 11.8567 11.8567 11.9563 11.9563 12.3659 12.3659 12.7464 12.7464 13.3877 13.3877 14.0395 14.0395 14.5046 14.5046 14.8810 14.8810 15.1248 15.1248 15.2028 15.2028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9873 PWs) bands (ev): -12.7856 -12.7856 -12.0750 -12.0750 -11.7364 -11.7364 -11.5419 -11.5419 -11.0168 -11.0168 -10.8137 -10.8137 -10.6970 -10.6970 -10.6596 -10.6596 -10.4976 -10.4976 -10.0581 -10.0581 -9.9780 -9.9780 -9.8534 -9.8534 -2.7986 -2.7986 -2.5970 -2.5970 -1.8432 -1.8432 0.0913 0.0913 0.4743 0.4743 0.9880 0.9880 1.4210 1.4210 1.6366 1.6366 1.7457 1.7457 1.9348 1.9348 2.0138 2.0138 2.6881 2.6881 2.9098 2.9098 3.1630 3.1630 3.2690 3.2690 3.4148 3.4148 3.6082 3.6082 3.7989 3.7989 3.8735 3.8735 4.1606 4.1606 4.2212 4.2212 4.2999 4.2999 4.3176 4.3176 4.4306 4.4306 4.4622 4.4622 4.5740 4.5740 4.6184 4.6184 4.7272 4.7272 4.8288 4.8288 4.8751 4.8751 4.9180 4.9180 4.9551 4.9551 4.9717 4.9717 5.0059 5.0059 5.1168 5.1168 5.1875 5.1875 5.3314 5.3314 5.4542 5.4542 5.5064 5.5064 5.6534 5.6534 5.6733 5.6733 5.7851 5.7851 5.8440 5.8440 5.8803 5.8803 5.9937 5.9937 6.0754 6.0754 6.1286 6.1286 6.2741 6.2741 6.5894 6.5894 6.6446 6.6446 6.7698 6.7698 6.8356 6.8356 6.9242 6.9242 7.0339 7.0339 7.1374 7.1374 7.1573 7.1573 9.4092 9.4092 10.3423 10.3423 10.6174 10.6174 11.6934 11.6934 11.7777 11.7777 12.0986 12.0986 12.4723 12.4723 12.7811 12.7811 13.1116 13.1116 14.1252 14.1252 14.4017 14.4017 14.6782 14.6782 14.9612 14.9612 15.1499 15.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9912 PWs) bands (ev): -12.4524 -12.4524 -12.4449 -12.4449 -11.7846 -11.7846 -11.7693 -11.7693 -10.7893 -10.7893 -10.7852 -10.7852 -10.6818 -10.6818 -10.6536 -10.6536 -10.2349 -10.2349 -10.2148 -10.2148 -9.9289 -9.9289 -9.9200 -9.9200 -2.9775 -2.9775 -2.9619 -2.9619 -0.9773 -0.9773 -0.8817 -0.8817 1.2059 1.2059 1.2654 1.2654 1.5711 1.5711 1.5846 1.5846 1.8208 1.8208 1.8612 1.8612 2.3523 2.3523 2.3712 2.3712 2.8942 2.8942 2.9069 2.9069 3.3615 3.3615 3.3638 3.3638 3.6773 3.6773 3.6829 3.6829 3.7209 3.7209 3.7514 3.7514 4.2467 4.2467 4.2593 4.2593 4.3932 4.3932 4.4051 4.4051 4.4277 4.4277 4.4520 4.4520 4.6603 4.6603 4.6750 4.6750 4.8108 4.8108 4.8277 4.8277 4.8907 4.8907 4.9238 4.9238 5.0398 5.0398 5.0788 5.0788 5.2613 5.2613 5.2890 5.2890 5.4151 5.4151 5.4401 5.4401 5.6510 5.6510 5.7437 5.7437 5.7495 5.7495 5.8498 5.8498 5.8831 5.8831 5.9009 5.9009 5.9905 5.9905 6.0010 6.0010 6.1729 6.1729 6.2511 6.2511 6.5749 6.5749 6.6402 6.6402 6.6678 6.6678 6.6923 6.6923 6.9026 6.9026 6.9314 6.9314 7.0138 7.0138 7.0247 7.0247 10.2908 10.2908 10.2964 10.2964 10.8669 10.8669 10.8881 10.8881 11.7730 11.7730 11.8204 11.8204 12.4268 12.4268 12.4284 12.4284 14.2028 14.2028 14.2380 14.2380 14.3663 14.3663 14.4115 14.4115 15.1648 15.1648 15.5213 15.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4456 ev ! total energy = -805.33513676 Ry Harris-Foulkes estimate = -805.33513674 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.81951235 Ry hartree contribution = 195.82810248 Ry xc contribution = -229.35555512 Ry ewald contribution = -595.98817176 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 18 iterations Writing output data file AgSbO3.save init_run : 4.18s CPU 4.34s WALL ( 1 calls) electrons : 234.23s CPU 238.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.70s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 203.88s CPU 205.47s WALL ( 18 calls) sum_band : 26.67s CPU 27.91s WALL ( 18 calls) v_of_rho : 0.25s CPU 0.24s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.23s CPU 0.22s WALL ( 19 calls) newd : 3.26s CPU 4.93s WALL ( 19 calls) mix_rho : 0.18s CPU 0.18s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.57s WALL ( 481 calls) cegterg : 193.94s CPU 195.37s WALL ( 234 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.77s WALL ( 234 calls) addusdens : 2.35s CPU 3.45s WALL ( 18 calls) Called by *egterg: h_psi : 110.56s CPU 111.36s WALL ( 948 calls) s_psi : 15.94s CPU 15.92s WALL ( 948 calls) g_psi : 0.19s CPU 0.24s WALL ( 701 calls) cdiaghg : 44.43s CPU 44.98s WALL ( 935 calls) cegterg:over : 9.77s CPU 9.86s WALL ( 701 calls) cegterg:upda : 7.31s CPU 7.28s WALL ( 701 calls) cegterg:last : 2.95s CPU 2.96s WALL ( 234 calls) cdiaghg:chol : 2.95s CPU 2.95s WALL ( 935 calls) cdiaghg:inve : 2.26s CPU 2.30s WALL ( 935 calls) cdiaghg:para : 4.05s CPU 4.11s WALL ( 1870 calls) Called by h_psi: h_psi:vloc : 83.48s CPU 84.14s WALL ( 948 calls) h_psi:vnl : 26.67s CPU 26.75s WALL ( 948 calls) add_vuspsi : 13.58s CPU 13.55s WALL ( 948 calls) General routines calbec : 17.70s CPU 17.79s WALL ( 1182 calls) fft : 1.02s CPU 0.99s WALL ( 573 calls) ffts : 0.05s CPU 0.05s WALL ( 148 calls) fftw : 89.77s CPU 90.82s WALL ( 509624 calls) interpolate : 0.18s CPU 0.18s WALL ( 148 calls) Parallel routines fft_scatter : 31.04s CPU 31.27s WALL ( 510345 calls) PWSCF : 4m 3.63s CPU 4m 9.91s WALL This run was terminated on: 19:17:59 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=