Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:45 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 66 18 4947 2171 319 Max 117 67 19 4951 2192 325 Sum 4177 2407 673 178119 78583 11575 bravais-lattice index = 14 lattice parameter (alat) = 13.6697 a.u. unit-cell volume = 1806.1899 (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)= 13.669715 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 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 =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -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: 178119 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 78583 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 552, 164) NL pseudopotentials 1.85 Mb ( 276, 440) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4948) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.53 Mb ( 552, 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 7.5 secs per-process dynamical memory: 75.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -796.26427222 Ry Harris-Foulkes estimate = -804.56605576 Ry estimated scf accuracy < 10.26759264 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-03, avg # of iterations = 5.4 total cpu time spent up to now is 38.2 secs total energy = -791.73745233 Ry Harris-Foulkes estimate = -815.74114374 Ry estimated scf accuracy < 78.93577404 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-03, avg # of iterations = 5.3 total cpu time spent up to now is 56.7 secs total energy = -802.21742468 Ry Harris-Foulkes estimate = -803.31199695 Ry estimated scf accuracy < 3.91596485 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 3.3 total cpu time spent up to now is 67.0 secs total energy = -802.66066846 Ry Harris-Foulkes estimate = -802.70433790 Ry estimated scf accuracy < 0.15127784 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.2 total cpu time spent up to now is 84.4 secs total energy = -802.69698645 Ry Harris-Foulkes estimate = -802.71127234 Ry estimated scf accuracy < 0.03602956 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 4.6 total cpu time spent up to now is 96.7 secs total energy = -802.70037674 Ry Harris-Foulkes estimate = -802.70685799 Ry estimated scf accuracy < 0.01661721 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 5.1 total cpu time spent up to now is 108.6 secs total energy = -802.70094476 Ry Harris-Foulkes estimate = -802.70992839 Ry estimated scf accuracy < 0.04803629 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.5 total cpu time spent up to now is 118.3 secs total energy = -802.70450165 Ry Harris-Foulkes estimate = -802.70472623 Ry estimated scf accuracy < 0.00065227 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-07, avg # of iterations = 5.2 total cpu time spent up to now is 138.6 secs total energy = -802.70502524 Ry Harris-Foulkes estimate = -802.70514470 Ry estimated scf accuracy < 0.00063487 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 148.0 secs total energy = -802.70502521 Ry Harris-Foulkes estimate = -802.70506192 Ry estimated scf accuracy < 0.00024871 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 3.3 total cpu time spent up to now is 158.3 secs total energy = -802.70503919 Ry Harris-Foulkes estimate = -802.70504470 Ry estimated scf accuracy < 0.00002847 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.1 total cpu time spent up to now is 172.2 secs total energy = -802.70504625 Ry Harris-Foulkes estimate = -802.70504700 Ry estimated scf accuracy < 0.00000236 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 3.6 total cpu time spent up to now is 183.2 secs total energy = -802.70504645 Ry Harris-Foulkes estimate = -802.70504667 Ry estimated scf accuracy < 0.00000065 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 3.2 total cpu time spent up to now is 196.8 secs total energy = -802.70504657 Ry Harris-Foulkes estimate = -802.70504675 Ry estimated scf accuracy < 0.00000069 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 1.0 total cpu time spent up to now is 205.6 secs total energy = -802.70504663 Ry Harris-Foulkes estimate = -802.70504665 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-11, avg # of iterations = 4.5 total cpu time spent up to now is 216.8 secs total energy = -802.70504664 Ry Harris-Foulkes estimate = -802.70504664 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-12, avg # of iterations = 3.9 total cpu time spent up to now is 233.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9841 PWs) bands (ev): -11.7169 -11.7169 -10.5556 -10.5556 -10.5556 -10.5556 -10.5525 -10.5525 -10.4132 -10.4132 -10.0020 -10.0020 -10.0020 -10.0020 -9.6005 -9.6005 -9.6005 -9.6005 -9.5585 -9.5585 -9.2076 -9.2076 -9.2076 -9.2076 -2.1736 -2.1736 -1.4604 -1.4604 -1.4487 -1.4487 -1.4487 -1.4487 -0.7742 -0.7742 -0.7693 -0.7693 -0.7693 -0.7693 -0.5458 -0.5458 -0.5352 -0.5352 -0.5352 -0.5352 0.6674 0.6674 1.4991 1.4991 1.4991 1.4991 1.5951 1.5951 1.7301 1.7301 1.7301 1.7301 1.8136 1.8136 1.9122 1.9122 1.9123 1.9123 2.1344 2.1344 2.1763 2.1763 2.1764 2.1764 2.8797 2.8797 3.0417 3.0417 3.0417 3.0417 3.3316 3.3316 3.8260 3.8260 3.9540 3.9540 3.9540 3.9540 4.7080 4.7080 4.7106 4.7106 4.7107 4.7107 4.8365 4.8365 4.8365 4.8365 4.8612 4.8612 5.2104 5.2104 5.2104 5.2104 5.6295 5.6295 5.7009 5.7009 5.7009 5.7009 6.2018 6.2018 6.2740 6.2740 6.2740 6.2740 6.5244 6.5244 6.6094 6.6094 6.6094 6.6094 7.2108 7.2108 7.4469 7.4469 7.4469 7.4469 7.5215 7.5215 7.6700 7.6700 7.6700 7.6700 7.7094 7.7094 8.0117 8.0117 8.0117 8.0117 8.4692 8.4692 8.4693 8.4693 8.5823 8.5823 8.8914 8.8914 8.8915 8.8915 9.1374 9.1374 10.3902 10.3902 10.3902 10.3902 10.9257 10.9257 11.3040 11.3040 11.7107 11.7107 11.7107 11.7107 11.8407 11.8407 11.8407 11.8407 12.5208 12.5209 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 1.0000 1.0000 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9813 PWs) bands (ev): -11.6213 -11.6213 -10.7452 -10.7452 -10.5004 -10.5004 -10.4998 -10.4998 -10.2597 -10.2597 -9.9702 -9.9702 -9.9693 -9.9693 -9.7088 -9.7088 -9.6496 -9.6496 -9.6317 -9.6317 -9.2902 -9.2902 -9.2724 -9.2724 -1.9426 -1.9426 -1.4526 -1.4526 -1.1880 -1.1880 -1.1702 -1.1702 -0.8715 -0.8715 -0.6038 -0.6038 -0.5752 -0.5752 -0.3426 -0.3426 -0.3272 -0.3272 -0.1292 -0.1292 0.4824 0.4824 1.1777 1.1777 1.1854 1.1854 1.3141 1.3141 1.4292 1.4292 1.5792 1.5792 1.6252 1.6252 1.7534 1.7534 1.8595 1.8595 1.8993 1.8993 2.0090 2.0090 2.0987 2.0987 2.5478 2.5478 2.6081 2.6081 2.7870 2.7870 3.2583 3.2583 3.3763 3.3763 3.8468 3.8468 3.9716 3.9716 4.8663 4.8663 5.0832 5.0832 5.1278 5.1278 5.1592 5.1592 5.3001 5.3001 5.3210 5.3210 5.4234 5.4234 5.5563 5.5563 5.5826 5.5826 5.6638 5.6638 5.6722 5.6722 6.0389 6.0389 6.0733 6.0733 6.3977 6.3977 6.7761 6.7761 7.0640 7.0640 7.1090 7.1090 7.2194 7.2194 7.3688 7.3688 7.4020 7.4020 7.4460 7.4460 7.5051 7.5051 7.5914 7.5914 7.6140 7.6140 7.9441 7.9441 8.0307 8.0307 8.5278 8.5278 8.7158 8.7158 8.7767 8.7767 8.8096 8.8096 9.0766 9.0766 9.2644 9.2644 10.2349 10.2349 10.3648 10.3648 10.3782 10.3782 10.9607 10.9607 11.2495 11.2495 11.3202 11.3202 11.7047 11.7047 11.7402 11.7402 11.9670 11.9670 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 0.9984 0.9984 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -11.4898 -11.4898 -10.9141 -10.9141 -10.4403 -10.4403 -10.4394 -10.4394 -10.1293 -10.1293 -9.8797 -9.8797 -9.8794 -9.8794 -9.8408 -9.8408 -9.7904 -9.7904 -9.7747 -9.7747 -9.3600 -9.3600 -9.3226 -9.3226 -1.4730 -1.4730 -1.4687 -1.4687 -1.2498 -1.2498 -0.9969 -0.9969 -0.9662 -0.9662 -0.2412 -0.2412 -0.2068 -0.2068 0.2361 0.2361 0.3817 0.3817 0.4161 0.4161 0.5693 0.5693 0.5995 0.5995 0.7221 0.7221 0.8396 0.8396 0.9185 0.9185 1.1533 1.1533 1.2618 1.2618 1.5948 1.5948 1.7516 1.7516 1.7713 1.7713 1.8617 1.8617 1.8788 1.8788 1.9760 1.9760 2.1225 2.1225 2.1738 2.1738 3.3448 3.3448 3.4869 3.4869 4.0252 4.0252 4.3618 4.3618 4.8724 4.8724 5.2544 5.2544 5.4475 5.4475 5.5134 5.5134 5.5384 5.5384 5.5963 5.5963 5.6278 5.6278 5.6345 5.6345 5.8177 5.8177 5.9563 5.9563 6.0079 6.0079 6.0686 6.0686 6.1709 6.1709 6.6619 6.6619 6.7958 6.7958 6.8679 6.8679 6.8860 6.8860 7.1034 7.1034 7.2386 7.2386 7.3698 7.3698 7.4058 7.4058 7.4160 7.4160 7.5289 7.5289 7.5796 7.5796 7.8431 7.8431 7.9442 7.9442 7.9712 7.9712 8.8253 8.8253 9.2121 9.2121 9.4571 9.4571 9.6599 9.6599 9.9282 9.9282 9.9642 9.9642 10.3054 10.3054 10.3446 10.3446 10.4093 10.4093 10.6718 10.6718 10.8568 10.8568 10.8720 10.8720 11.3871 11.3871 11.7053 11.7053 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 ( 9813 PWs) bands (ev): -11.6213 -11.6213 -10.7452 -10.7452 -10.5004 -10.5004 -10.4998 -10.4998 -10.2597 -10.2597 -9.9702 -9.9702 -9.9693 -9.9693 -9.7088 -9.7088 -9.6496 -9.6496 -9.6317 -9.6317 -9.2902 -9.2902 -9.2724 -9.2724 -1.9426 -1.9426 -1.4526 -1.4526 -1.1880 -1.1880 -1.1702 -1.1702 -0.8715 -0.8715 -0.6038 -0.6038 -0.5752 -0.5752 -0.3426 -0.3426 -0.3272 -0.3272 -0.1292 -0.1292 0.4824 0.4824 1.1777 1.1777 1.1854 1.1854 1.3141 1.3141 1.4292 1.4292 1.5791 1.5791 1.6253 1.6253 1.7534 1.7534 1.8595 1.8595 1.8993 1.8993 2.0090 2.0090 2.0988 2.0988 2.5479 2.5479 2.6081 2.6081 2.7870 2.7870 3.2583 3.2583 3.3762 3.3762 3.8468 3.8468 3.9716 3.9716 4.8662 4.8662 5.0832 5.0832 5.1278 5.1278 5.1592 5.1592 5.3001 5.3001 5.3211 5.3211 5.4234 5.4234 5.5563 5.5563 5.5826 5.5826 5.6638 5.6638 5.6722 5.6722 6.0389 6.0389 6.0733 6.0733 6.3977 6.3977 6.7761 6.7761 7.0641 7.0641 7.1091 7.1091 7.2194 7.2194 7.3688 7.3688 7.4020 7.4020 7.4460 7.4460 7.5051 7.5051 7.5913 7.5913 7.6140 7.6140 7.9441 7.9441 8.0307 8.0307 8.5278 8.5278 8.7158 8.7158 8.7767 8.7767 8.8096 8.8096 9.0766 9.0766 9.2644 9.2644 10.2349 10.2349 10.3648 10.3648 10.3782 10.3782 10.9607 10.9607 11.2494 11.2494 11.3202 11.3202 11.7047 11.7047 11.7402 11.7402 11.9671 11.9671 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 0.9984 0.9984 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -11.5815 -11.5815 -10.8255 -10.8255 -10.4487 -10.4487 -10.4445 -10.4445 -10.2502 -10.2502 -10.0290 -10.0290 -9.9022 -9.9022 -9.7510 -9.7510 -9.7306 -9.7306 -9.5595 -9.5595 -9.3432 -9.3432 -9.3016 -9.3016 -1.8599 -1.8599 -1.2992 -1.2992 -1.2959 -1.2959 -0.9991 -0.9991 -0.7796 -0.7796 -0.5420 -0.5420 -0.4987 -0.4987 -0.3483 -0.3483 -0.2978 -0.2978 -0.0602 -0.0602 0.4700 0.4700 0.9222 0.9222 1.1343 1.1343 1.1492 1.1492 1.4646 1.4646 1.5799 1.5799 1.6836 1.6836 1.7421 1.7421 1.7542 1.7542 1.8098 1.8098 1.8939 1.8939 2.0284 2.0284 2.3986 2.3986 2.5981 2.5981 2.8451 2.8451 2.8846 2.8846 3.6059 3.6059 3.6615 3.6615 3.9329 3.9329 4.8909 4.8909 5.1189 5.1189 5.1471 5.1471 5.1907 5.1907 5.2224 5.2224 5.4259 5.4259 5.5031 5.5031 5.5584 5.5584 5.7653 5.7653 5.8126 5.8126 5.9703 5.9703 6.1300 6.1300 6.1597 6.1597 6.5847 6.5847 6.7397 6.7397 7.0889 7.0889 7.1510 7.1510 7.2303 7.2303 7.2879 7.2879 7.4158 7.4158 7.4468 7.4468 7.4635 7.4635 7.5249 7.5249 7.5878 7.5878 7.7268 7.7268 8.1026 8.1026 8.2792 8.2792 8.7188 8.7188 9.0061 9.0061 9.0270 9.0270 9.1145 9.1145 9.2290 9.2290 10.1582 10.1582 10.2383 10.2383 10.5452 10.5452 10.9110 10.9110 10.9313 10.9313 11.4143 11.4143 11.5834 11.5834 11.5874 11.5874 11.7355 11.7355 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9842 PWs) bands (ev): -11.4140 -11.4140 -11.0296 -11.0296 -10.3628 -10.3628 -10.3564 -10.3564 -10.1272 -10.1272 -10.0057 -10.0057 -9.9213 -9.9213 -9.9012 -9.9012 -9.7474 -9.7474 -9.5988 -9.5988 -9.4539 -9.4539 -9.3922 -9.3922 -1.4321 -1.4321 -1.2717 -1.2717 -1.0305 -1.0305 -0.8976 -0.8976 -0.7401 -0.7401 -0.4363 -0.4363 -0.2220 -0.2220 -0.1566 -0.1566 0.2896 0.2896 0.4109 0.4109 0.5542 0.5542 0.7181 0.7181 0.8156 0.8156 0.9562 0.9562 1.0030 1.0030 1.0874 1.0874 1.2293 1.2293 1.3444 1.3444 1.5554 1.5554 1.6464 1.6464 1.7493 1.7493 1.9692 1.9692 2.1369 2.1369 2.2432 2.2432 2.5222 2.5222 2.7481 2.7481 3.0136 3.0136 3.6864 3.6864 4.5659 4.5659 5.0920 5.0920 5.2166 5.2166 5.3801 5.3801 5.5185 5.5185 5.6172 5.6172 5.6561 5.6561 5.8402 5.8402 5.9110 5.9110 5.9594 5.9594 6.0725 6.0725 6.0999 6.0999 6.2688 6.2688 6.4273 6.4273 6.6238 6.6238 6.7134 6.7134 6.7461 6.7461 6.9182 6.9182 6.9928 6.9928 7.1783 7.1783 7.3290 7.3290 7.3449 7.3449 7.4021 7.4021 7.5353 7.5353 7.5715 7.5715 7.6505 7.6505 8.2391 8.2391 8.3763 8.3763 8.6713 8.6713 9.1520 9.1520 9.2970 9.2970 9.4873 9.4873 9.8862 9.8862 9.9458 9.9458 10.1665 10.1665 10.3648 10.3648 10.5974 10.5974 10.7251 10.7251 10.8642 10.8642 10.9948 10.9948 11.3457 11.3457 11.4238 11.4238 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 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9839 PWs) bands (ev): -11.4848 -11.4848 -10.9393 -10.9393 -10.4268 -10.4268 -10.3931 -10.3931 -10.1600 -10.1600 -9.9922 -9.9922 -9.8784 -9.8784 -9.8552 -9.8552 -9.7578 -9.7578 -9.6134 -9.6134 -9.4085 -9.4085 -9.3534 -9.3534 -1.6106 -1.6106 -1.2982 -1.2982 -1.0179 -1.0179 -0.9225 -0.9225 -0.7271 -0.7271 -0.5535 -0.5535 -0.4668 -0.4668 -0.2721 -0.2721 0.0216 0.0216 0.4293 0.4293 0.6903 0.6903 0.8367 0.8367 0.8598 0.8598 0.9984 0.9984 1.0097 1.0097 1.1980 1.1980 1.3002 1.3002 1.5557 1.5557 1.6660 1.6660 1.7136 1.7136 1.8723 1.8723 2.0662 2.0662 2.2361 2.2361 2.3291 2.3291 2.7058 2.7058 2.8671 2.8671 3.0009 3.0009 3.5962 3.5962 4.3976 4.3976 5.0526 5.0526 5.0803 5.0803 5.4043 5.4043 5.4471 5.4471 5.5174 5.5174 5.6079 5.6079 5.7661 5.7661 5.8245 5.8245 5.9049 5.9049 5.9953 5.9953 6.0573 6.0573 6.1231 6.1231 6.2959 6.2959 6.5447 6.5447 6.6145 6.6145 6.7460 6.7460 6.8864 6.8864 7.2352 7.2352 7.2899 7.2899 7.3659 7.3659 7.3814 7.3814 7.4994 7.4994 7.5193 7.5193 7.5744 7.5744 7.8318 7.8318 8.2277 8.2277 8.3168 8.3168 8.8001 8.8001 9.0140 9.0140 9.1109 9.1109 9.3853 9.3853 9.5461 9.5461 10.0907 10.0907 10.2781 10.2781 10.4456 10.4456 10.5465 10.5465 10.8490 10.8490 10.9691 10.9691 11.1704 11.1704 11.3197 11.3197 11.5615 11.5615 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): -11.4899 -11.4899 -10.9141 -10.9141 -10.4403 -10.4403 -10.4394 -10.4394 -10.1292 -10.1292 -9.8797 -9.8797 -9.8794 -9.8794 -9.8408 -9.8408 -9.7904 -9.7904 -9.7747 -9.7747 -9.3600 -9.3600 -9.3226 -9.3226 -1.4730 -1.4730 -1.4687 -1.4687 -1.2498 -1.2498 -0.9969 -0.9969 -0.9662 -0.9662 -0.2412 -0.2412 -0.2068 -0.2068 0.2361 0.2361 0.3817 0.3817 0.4161 0.4161 0.5693 0.5693 0.5995 0.5995 0.7221 0.7221 0.8396 0.8396 0.9185 0.9185 1.1532 1.1532 1.2618 1.2618 1.5947 1.5947 1.7515 1.7515 1.7713 1.7713 1.8618 1.8618 1.8789 1.8789 1.9760 1.9760 2.1225 2.1225 2.1738 2.1738 3.3447 3.3447 3.4869 3.4869 4.0252 4.0252 4.3618 4.3618 4.8724 4.8724 5.2543 5.2543 5.4475 5.4475 5.5134 5.5134 5.5384 5.5384 5.5963 5.5963 5.6278 5.6278 5.6345 5.6345 5.8177 5.8177 5.9563 5.9563 6.0079 6.0079 6.0686 6.0686 6.1709 6.1709 6.6619 6.6619 6.7959 6.7959 6.8679 6.8679 6.8861 6.8861 7.1034 7.1034 7.2386 7.2386 7.3698 7.3698 7.4058 7.4058 7.4160 7.4160 7.5289 7.5289 7.5796 7.5796 7.8431 7.8431 7.9442 7.9442 7.9712 7.9712 8.8253 8.8253 9.2121 9.2121 9.4572 9.4572 9.6599 9.6599 9.9282 9.9282 9.9642 9.9642 10.3054 10.3054 10.3446 10.3446 10.4093 10.4093 10.6718 10.6718 10.8568 10.8568 10.8720 10.8720 11.3871 11.3871 11.7053 11.7053 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 ( 9842 PWs) bands (ev): -11.4140 -11.4140 -11.0296 -11.0296 -10.3628 -10.3628 -10.3564 -10.3564 -10.1272 -10.1272 -10.0057 -10.0057 -9.9213 -9.9213 -9.9012 -9.9012 -9.7474 -9.7474 -9.5988 -9.5988 -9.4539 -9.4539 -9.3923 -9.3923 -1.4321 -1.4321 -1.2717 -1.2717 -1.0305 -1.0305 -0.8976 -0.8976 -0.7401 -0.7401 -0.4363 -0.4363 -0.2220 -0.2220 -0.1567 -0.1567 0.2895 0.2895 0.4109 0.4109 0.5542 0.5542 0.7181 0.7181 0.8156 0.8156 0.9561 0.9561 1.0030 1.0030 1.0874 1.0874 1.2293 1.2293 1.3444 1.3444 1.5554 1.5554 1.6464 1.6464 1.7493 1.7493 1.9692 1.9692 2.1369 2.1369 2.2432 2.2432 2.5222 2.5222 2.7481 2.7481 3.0136 3.0136 3.6864 3.6864 4.5659 4.5659 5.0920 5.0920 5.2166 5.2166 5.3801 5.3801 5.5185 5.5185 5.6172 5.6172 5.6561 5.6561 5.8402 5.8402 5.9110 5.9110 5.9594 5.9594 6.0726 6.0726 6.0999 6.0999 6.2689 6.2689 6.4273 6.4273 6.6238 6.6238 6.7134 6.7134 6.7461 6.7461 6.9182 6.9182 6.9928 6.9928 7.1783 7.1783 7.3290 7.3290 7.3449 7.3449 7.4021 7.4021 7.5353 7.5353 7.5715 7.5715 7.6505 7.6505 8.2391 8.2391 8.3763 8.3763 8.6713 8.6713 9.1520 9.1520 9.2970 9.2970 9.4873 9.4873 9.8862 9.8862 9.9458 9.9458 10.1665 10.1665 10.3648 10.3648 10.5974 10.5974 10.7251 10.7251 10.8642 10.8642 10.9948 10.9948 11.3457 11.3457 11.4238 11.4238 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 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9762 PWs) bands (ev): -11.2330 -11.2330 -11.2330 -11.2330 -10.2518 -10.2518 -10.2518 -10.2518 -10.1106 -10.1106 -10.1106 -10.1106 -9.9794 -9.9794 -9.9794 -9.9794 -9.6422 -9.6422 -9.6422 -9.6422 -9.4615 -9.4615 -9.4615 -9.4615 -1.2039 -1.2039 -1.2039 -1.2039 -1.1273 -1.1273 -1.1273 -1.1273 -0.2125 -0.2125 -0.2125 -0.2125 0.1809 0.1809 0.1809 0.1809 0.2651 0.2651 0.2651 0.2651 0.3206 0.3206 0.3206 0.3206 0.6971 0.6971 0.6971 0.6971 1.1219 1.1219 1.1220 1.1220 1.4306 1.4306 1.4306 1.4306 1.4569 1.4569 1.4569 1.4569 1.6474 1.6474 1.6474 1.6474 2.0138 2.0138 2.0139 2.0139 2.2166 2.2166 2.2166 2.2166 3.7472 3.7472 3.7472 3.7472 4.8026 4.8026 4.8027 4.8027 5.4715 5.4715 5.4715 5.4715 5.6803 5.6803 5.6803 5.6803 5.7927 5.7927 5.7927 5.7927 6.0798 6.0798 6.0798 6.0798 6.1949 6.1949 6.1949 6.1949 6.2090 6.2090 6.2090 6.2090 6.7794 6.7794 6.7794 6.7794 6.9385 6.9385 6.9386 6.9386 6.9474 6.9474 6.9474 6.9474 7.1916 7.1916 7.1916 7.1916 7.4164 7.4164 7.4164 7.4164 7.6213 7.6213 7.6214 7.6214 8.0626 8.0626 8.0626 8.0626 9.1733 9.1733 9.1733 9.1733 9.7548 9.7548 9.7548 9.7548 9.8025 9.8025 9.8025 9.8025 10.1269 10.1269 10.1269 10.1269 10.3559 10.3559 10.3559 10.3559 11.0369 11.0369 11.0369 11.0369 11.4459 11.4459 11.4459 11.4459 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 ( 9842 PWs) bands (ev): -11.4140 -11.4140 -11.0296 -11.0296 -10.3628 -10.3628 -10.3564 -10.3564 -10.1272 -10.1272 -10.0057 -10.0057 -9.9213 -9.9213 -9.9012 -9.9012 -9.7474 -9.7474 -9.5988 -9.5988 -9.4539 -9.4539 -9.3923 -9.3923 -1.4321 -1.4321 -1.2716 -1.2716 -1.0305 -1.0305 -0.8976 -0.8976 -0.7401 -0.7401 -0.4363 -0.4363 -0.2220 -0.2220 -0.1566 -0.1566 0.2895 0.2895 0.4109 0.4109 0.5542 0.5542 0.7181 0.7181 0.8156 0.8156 0.9562 0.9562 1.0030 1.0030 1.0874 1.0874 1.2293 1.2293 1.3444 1.3444 1.5553 1.5553 1.6464 1.6464 1.7493 1.7493 1.9693 1.9693 2.1369 2.1369 2.2432 2.2432 2.5222 2.5222 2.7481 2.7481 3.0136 3.0136 3.6863 3.6863 4.5659 4.5659 5.0920 5.0920 5.2166 5.2166 5.3801 5.3801 5.5185 5.5185 5.6172 5.6172 5.6561 5.6561 5.8402 5.8402 5.9110 5.9110 5.9594 5.9594 6.0726 6.0726 6.0999 6.0999 6.2689 6.2689 6.4273 6.4273 6.6238 6.6238 6.7134 6.7134 6.7461 6.7461 6.9182 6.9182 6.9928 6.9928 7.1783 7.1783 7.3290 7.3290 7.3449 7.3449 7.4021 7.4021 7.5353 7.5353 7.5715 7.5715 7.6505 7.6505 8.2391 8.2391 8.3763 8.3763 8.6713 8.6713 9.1520 9.1520 9.2970 9.2970 9.4873 9.4873 9.8862 9.8862 9.9458 9.9458 10.1665 10.1665 10.3648 10.3648 10.5974 10.5974 10.7251 10.7251 10.8642 10.8642 10.9948 10.9948 11.3457 11.3457 11.4238 11.4238 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 0.0160 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9839 PWs) bands (ev): -11.4848 -11.4848 -10.9393 -10.9393 -10.4268 -10.4268 -10.3931 -10.3931 -10.1600 -10.1600 -9.9922 -9.9922 -9.8784 -9.8784 -9.8552 -9.8552 -9.7578 -9.7578 -9.6134 -9.6134 -9.4085 -9.4085 -9.3534 -9.3534 -1.6106 -1.6106 -1.2981 -1.2981 -1.0179 -1.0179 -0.9225 -0.9225 -0.7271 -0.7271 -0.5535 -0.5535 -0.4668 -0.4668 -0.2721 -0.2721 0.0216 0.0216 0.4293 0.4293 0.6903 0.6903 0.8367 0.8367 0.8598 0.8598 0.9984 0.9984 1.0097 1.0097 1.1980 1.1980 1.3002 1.3002 1.5557 1.5557 1.6660 1.6660 1.7136 1.7136 1.8724 1.8724 2.0662 2.0662 2.2361 2.2361 2.3291 2.3291 2.7058 2.7058 2.8671 2.8671 3.0009 3.0009 3.5962 3.5962 4.3976 4.3976 5.0526 5.0526 5.0803 5.0803 5.4043 5.4043 5.4471 5.4471 5.5174 5.5174 5.6078 5.6078 5.7661 5.7661 5.8245 5.8245 5.9049 5.9049 5.9953 5.9953 6.0573 6.0573 6.1231 6.1231 6.2959 6.2959 6.5447 6.5447 6.6145 6.6145 6.7460 6.7460 6.8864 6.8864 7.2352 7.2352 7.2899 7.2899 7.3659 7.3659 7.3814 7.3814 7.4993 7.4993 7.5193 7.5193 7.5744 7.5744 7.8318 7.8318 8.2277 8.2277 8.3168 8.3168 8.8001 8.8001 9.0140 9.0140 9.1109 9.1109 9.3853 9.3853 9.5461 9.5461 10.0907 10.0907 10.2781 10.2781 10.4456 10.4456 10.5465 10.5465 10.8490 10.8490 10.9691 10.9691 11.1704 11.1704 11.3197 11.3197 11.5615 11.5615 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 ( 9776 PWs) bands (ev): -11.2338 -11.2338 -11.2278 -11.2278 -10.2974 -10.2974 -10.2971 -10.2971 -10.0446 -10.0446 -10.0440 -10.0440 -10.0154 -10.0154 -9.9906 -9.9906 -9.5913 -9.5913 -9.5808 -9.5808 -9.5225 -9.5225 -9.5131 -9.5131 -1.1305 -1.1305 -1.1265 -1.1265 -0.9936 -0.9936 -0.9536 -0.9536 -0.5150 -0.5150 -0.4708 -0.4708 -0.3261 -0.3261 -0.3129 -0.3129 0.4606 0.4606 0.4647 0.4647 0.7194 0.7194 0.7800 0.7800 0.7948 0.7948 0.8559 0.8559 1.0521 1.0521 1.0831 1.0831 1.1331 1.1331 1.2009 1.2009 1.2053 1.2053 1.2521 1.2521 1.9119 1.9119 1.9862 1.9862 2.2198 2.2198 2.2336 2.2336 2.5220 2.5220 2.5799 2.5799 2.9742 2.9742 3.0551 3.0551 5.1005 5.1005 5.1177 5.1177 5.2979 5.2979 5.3499 5.3499 5.5992 5.5992 5.6001 5.6001 5.8335 5.8335 5.8872 5.8872 6.0035 6.0035 6.0118 6.0118 6.1664 6.1664 6.1888 6.1888 6.4842 6.4842 6.5137 6.5137 6.5710 6.5710 6.6138 6.6138 6.7714 6.7714 6.8709 6.8709 7.0572 7.0572 7.1001 7.1001 7.1166 7.1166 7.2293 7.2293 7.4588 7.4588 7.4830 7.4830 7.5645 7.5645 7.5979 7.5979 8.5836 8.5836 8.6033 8.6033 8.7584 8.7584 8.7929 8.7929 9.3105 9.3105 9.3922 9.3922 9.7784 9.7784 10.0041 10.0041 10.2372 10.2372 10.3542 10.3542 10.6901 10.6901 10.7915 10.7915 10.9867 10.9867 10.9944 10.9944 11.0443 11.0443 11.2209 11.2209 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 0.9108 0.9108 0.7063 0.7063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.6153 ev ! total energy = -802.70504664 Ry Harris-Foulkes estimate = -802.70504664 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -515.20046668 Ry hartree contribution = 363.12760672 Ry xc contribution = -227.21899391 Ry ewald contribution = -423.41294736 Ry smearing contrib. (-TS) = -0.00024542 Ry convergence has been achieved in 17 iterations Writing output data file AgSbO3.save init_run : 4.18s CPU 4.35s WALL ( 1 calls) electrons : 221.44s CPU 226.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.72s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 193.22s CPU 194.78s WALL ( 17 calls) sum_band : 24.86s CPU 26.45s WALL ( 17 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 18 calls) v_h : 0.01s CPU 0.02s WALL ( 18 calls) v_xc : 0.21s CPU 0.21s WALL ( 18 calls) newd : 2.98s CPU 4.58s WALL ( 18 calls) mix_rho : 0.17s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.52s WALL ( 455 calls) cegterg : 183.87s CPU 185.31s WALL ( 221 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.61s WALL ( 221 calls) addusdens : 1.77s CPU 3.21s WALL ( 17 calls) Called by *egterg: h_psi : 98.95s CPU 99.80s WALL ( 1056 calls) s_psi : 14.19s CPU 14.14s WALL ( 1056 calls) g_psi : 0.22s CPU 0.20s WALL ( 822 calls) cdiaghg : 50.12s CPU 50.73s WALL ( 1043 calls) cegterg:over : 8.40s CPU 8.43s WALL ( 822 calls) cegterg:upda : 7.15s CPU 7.13s WALL ( 822 calls) cegterg:last : 2.56s CPU 2.57s WALL ( 221 calls) cdiaghg:chol : 3.30s CPU 3.35s WALL ( 1043 calls) cdiaghg:inve : 2.54s CPU 2.54s WALL ( 1043 calls) cdiaghg:para : 4.52s CPU 4.65s WALL ( 2086 calls) Called by h_psi: h_psi:vloc : 74.97s CPU 75.62s WALL ( 1056 calls) h_psi:vnl : 23.58s CPU 23.73s WALL ( 1056 calls) add_vuspsi : 12.02s CPU 12.07s WALL ( 1056 calls) General routines calbec : 15.86s CPU 15.98s WALL ( 1277 calls) fft : 0.52s CPU 0.53s WALL ( 542 calls) ffts : 0.04s CPU 0.05s WALL ( 140 calls) fftw : 81.78s CPU 82.54s WALL ( 454984 calls) interpolate : 0.16s CPU 0.17s WALL ( 140 calls) Parallel routines fft_scatter : 28.12s CPU 28.35s WALL ( 455666 calls) PWSCF : 3m50.79s CPU 3m57.83s WALL This run was terminated on: 19:17:42 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=