Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31:55 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 15 4 1738 506 82 Max 37 16 5 1744 524 89 Sum 1301 573 173 62677 18497 3123 bravais-lattice index = 14 lattice parameter (alat) = 5.6786 a.u. unit-cell volume = 425.2181 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.678627 celldm(2)= 1.193012 celldm(3)= 1.946423 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.193012 0.000000 ) a(3) = ( 0.000000 0.000000 1.946423 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.838215 -0.000000 ) b(3) = ( 0.000000 0.000000 0.513763 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044643 k( 2) = ( 0.0000000 0.0000000 0.1284408), wk = 0.0089286 k( 3) = ( 0.0000000 0.0000000 -0.2568815), wk = 0.0044643 k( 4) = ( 0.0000000 0.1197450 -0.0000000), wk = 0.0089286 k( 5) = ( 0.0000000 0.1197450 0.1284408), wk = 0.0178571 k( 6) = ( 0.0000000 0.1197450 -0.2568815), wk = 0.0089286 k( 7) = ( 0.0000000 0.2394899 -0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 0.2394899 0.1284408), wk = 0.0178571 k( 9) = ( 0.0000000 0.2394899 -0.2568815), wk = 0.0089286 k( 10) = ( 0.0000000 0.3592349 -0.0000000), wk = 0.0089286 k( 11) = ( 0.0000000 0.3592349 0.1284408), wk = 0.0178571 k( 12) = ( 0.0000000 0.3592349 -0.2568815), wk = 0.0089286 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0089286 k( 14) = ( 0.1250000 -0.0000000 0.1284408), wk = 0.0178571 k( 15) = ( 0.1250000 -0.0000000 -0.2568815), wk = 0.0089286 k( 16) = ( 0.1250000 0.1197450 -0.0000000), wk = 0.0178571 k( 17) = ( 0.1250000 0.1197450 0.1284408), wk = 0.0357143 k( 18) = ( 0.1250000 0.1197450 -0.2568815), wk = 0.0178571 k( 19) = ( 0.1250000 0.2394899 -0.0000000), wk = 0.0178571 k( 20) = ( 0.1250000 0.2394899 0.1284408), wk = 0.0357143 k( 21) = ( 0.1250000 0.2394899 -0.2568815), wk = 0.0178571 k( 22) = ( 0.1250000 0.3592349 -0.0000000), wk = 0.0178571 k( 23) = ( 0.1250000 0.3592349 0.1284408), wk = 0.0357143 k( 24) = ( 0.1250000 0.3592349 -0.2568815), wk = 0.0178571 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0089286 k( 26) = ( 0.2500000 -0.0000000 0.1284408), wk = 0.0178571 k( 27) = ( 0.2500000 -0.0000000 -0.2568815), wk = 0.0089286 k( 28) = ( 0.2500000 0.1197450 -0.0000000), wk = 0.0178571 k( 29) = ( 0.2500000 0.1197450 0.1284408), wk = 0.0357143 k( 30) = ( 0.2500000 0.1197450 -0.2568815), wk = 0.0178571 k( 31) = ( 0.2500000 0.2394899 -0.0000000), wk = 0.0178571 k( 32) = ( 0.2500000 0.2394899 0.1284408), wk = 0.0357143 k( 33) = ( 0.2500000 0.2394899 -0.2568815), wk = 0.0178571 k( 34) = ( 0.2500000 0.3592349 -0.0000000), wk = 0.0178571 k( 35) = ( 0.2500000 0.3592349 0.1284408), wk = 0.0357143 k( 36) = ( 0.2500000 0.3592349 -0.2568815), wk = 0.0178571 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0089286 k( 38) = ( 0.3750000 -0.0000000 0.1284408), wk = 0.0178571 k( 39) = ( 0.3750000 -0.0000000 -0.2568815), wk = 0.0089286 k( 40) = ( 0.3750000 0.1197450 -0.0000000), wk = 0.0178571 k( 41) = ( 0.3750000 0.1197450 0.1284408), wk = 0.0357143 k( 42) = ( 0.3750000 0.1197450 -0.2568815), wk = 0.0178571 k( 43) = ( 0.3750000 0.2394899 -0.0000000), wk = 0.0178571 k( 44) = ( 0.3750000 0.2394899 0.1284408), wk = 0.0357143 k( 45) = ( 0.3750000 0.2394899 -0.2568815), wk = 0.0178571 k( 46) = ( 0.3750000 0.3592349 -0.0000000), wk = 0.0178571 k( 47) = ( 0.3750000 0.3592349 0.1284408), wk = 0.0357143 k( 48) = ( 0.3750000 0.3592349 -0.2568815), wk = 0.0178571 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0044643 k( 50) = ( -0.5000000 0.0000000 0.1284408), wk = 0.0089286 k( 51) = ( -0.5000000 0.0000000 -0.2568815), wk = 0.0044643 k( 52) = ( -0.5000000 0.1197450 0.0000000), wk = 0.0089286 k( 53) = ( -0.5000000 0.1197450 0.1284408), wk = 0.0178571 k( 54) = ( -0.5000000 0.1197450 -0.2568815), wk = 0.0089286 k( 55) = ( -0.5000000 0.2394899 0.0000000), wk = 0.0089286 k( 56) = ( -0.5000000 0.2394899 0.1284408), wk = 0.0178571 k( 57) = ( -0.5000000 0.2394899 -0.2568815), wk = 0.0089286 k( 58) = ( -0.5000000 0.3592349 0.0000000), wk = 0.0089286 k( 59) = ( -0.5000000 0.3592349 0.1284408), wk = 0.0178571 k( 60) = ( -0.5000000 0.3592349 -0.2568815), wk = 0.0089286 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044643 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0089286 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0044643 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0089286 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0089286 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0089286 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0089286 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0178571 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0089286 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0089286 k( 14) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0178571 k( 15) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0089286 k( 16) = ( 0.1250000 0.1428571 -0.0000000), wk = 0.0178571 k( 17) = ( 0.1250000 0.1428571 0.2500000), wk = 0.0357143 k( 18) = ( 0.1250000 0.1428571 -0.5000000), wk = 0.0178571 k( 19) = ( 0.1250000 0.2857143 -0.0000000), wk = 0.0178571 k( 20) = ( 0.1250000 0.2857143 0.2500000), wk = 0.0357143 k( 21) = ( 0.1250000 0.2857143 -0.5000000), wk = 0.0178571 k( 22) = ( 0.1250000 0.4285714 -0.0000000), wk = 0.0178571 k( 23) = ( 0.1250000 0.4285714 0.2500000), wk = 0.0357143 k( 24) = ( 0.1250000 0.4285714 -0.5000000), wk = 0.0178571 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0089286 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0178571 k( 27) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0089286 k( 28) = ( 0.2500000 0.1428571 0.0000000), wk = 0.0178571 k( 29) = ( 0.2500000 0.1428571 0.2500000), wk = 0.0357143 k( 30) = ( 0.2500000 0.1428571 -0.5000000), wk = 0.0178571 k( 31) = ( 0.2500000 0.2857143 -0.0000000), wk = 0.0178571 k( 32) = ( 0.2500000 0.2857143 0.2500000), wk = 0.0357143 k( 33) = ( 0.2500000 0.2857143 -0.5000000), wk = 0.0178571 k( 34) = ( 0.2500000 0.4285714 -0.0000000), wk = 0.0178571 k( 35) = ( 0.2500000 0.4285714 0.2500000), wk = 0.0357143 k( 36) = ( 0.2500000 0.4285714 -0.5000000), wk = 0.0178571 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0089286 k( 38) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0178571 k( 39) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0089286 k( 40) = ( 0.3750000 0.1428571 0.0000000), wk = 0.0178571 k( 41) = ( 0.3750000 0.1428571 0.2500000), wk = 0.0357143 k( 42) = ( 0.3750000 0.1428571 -0.5000000), wk = 0.0178571 k( 43) = ( 0.3750000 0.2857143 0.0000000), wk = 0.0178571 k( 44) = ( 0.3750000 0.2857143 0.2500000), wk = 0.0357143 k( 45) = ( 0.3750000 0.2857143 -0.5000000), wk = 0.0178571 k( 46) = ( 0.3750000 0.4285714 -0.0000000), wk = 0.0178571 k( 47) = ( 0.3750000 0.4285714 0.2500000), wk = 0.0357143 k( 48) = ( 0.3750000 0.4285714 -0.5000000), wk = 0.0178571 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0044643 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0089286 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0044643 k( 52) = ( -0.5000000 0.1428571 0.0000000), wk = 0.0089286 k( 53) = ( -0.5000000 0.1428571 0.2500000), wk = 0.0178571 k( 54) = ( -0.5000000 0.1428571 -0.5000000), wk = 0.0089286 k( 55) = ( -0.5000000 0.2857143 0.0000000), wk = 0.0089286 k( 56) = ( -0.5000000 0.2857143 0.2500000), wk = 0.0178571 k( 57) = ( -0.5000000 0.2857143 -0.5000000), wk = 0.0089286 k( 58) = ( -0.5000000 0.4285714 0.0000000), wk = 0.0089286 k( 59) = ( -0.5000000 0.4285714 0.2500000), wk = 0.0178571 k( 60) = ( -0.5000000 0.4285714 -0.5000000), wk = 0.0089286 Dense grid: 62677 G-vectors FFT dimensions: ( 40, 45, 75) Smooth grid: 18497 G-vectors FFT dimensions: ( 25, 30, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 150, 40) NL pseudopotentials 0.11 Mb ( 75, 96) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.01 Mb ( 1741) G-vector shells 0.01 Mb ( 871) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 150, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.66 Mb ( 5400, 8) Initial potential from superposition of free atoms starting charge 31.98106, renormalised to 32.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 8.0 secs total energy = -207.24822087 Ry Harris-Foulkes estimate = -209.04261960 Ry estimated scf accuracy < 2.17790159 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-03, avg # of iterations = 4.1 total cpu time spent up to now is 12.4 secs total energy = -207.29725706 Ry Harris-Foulkes estimate = -210.50784295 Ry estimated scf accuracy < 8.36508364 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-03, avg # of iterations = 3.2 total cpu time spent up to now is 16.1 secs total energy = -208.59878478 Ry Harris-Foulkes estimate = -208.61253311 Ry estimated scf accuracy < 0.04020783 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 6.4 total cpu time spent up to now is 22.0 secs total energy = -208.61947380 Ry Harris-Foulkes estimate = -208.62065403 Ry estimated scf accuracy < 0.00501969 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 1.9 total cpu time spent up to now is 24.7 secs total energy = -208.61965855 Ry Harris-Foulkes estimate = -208.61977665 Ry estimated scf accuracy < 0.00057965 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 5.8 total cpu time spent up to now is 29.4 secs total energy = -208.61974618 Ry Harris-Foulkes estimate = -208.61978387 Ry estimated scf accuracy < 0.00011755 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 1.9 total cpu time spent up to now is 32.0 secs total energy = -208.61974286 Ry Harris-Foulkes estimate = -208.61975495 Ry estimated scf accuracy < 0.00003154 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-08, avg # of iterations = 3.3 total cpu time spent up to now is 35.7 secs total energy = -208.61975239 Ry Harris-Foulkes estimate = -208.61975331 Ry estimated scf accuracy < 0.00000209 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 3.2 total cpu time spent up to now is 39.7 secs total energy = -208.61975278 Ry Harris-Foulkes estimate = -208.61975331 Ry estimated scf accuracy < 0.00000111 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 42.8 secs total energy = -208.61975294 Ry Harris-Foulkes estimate = -208.61975295 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 4.7 total cpu time spent up to now is 47.9 secs total energy = -208.61975298 Ry Harris-Foulkes estimate = -208.61975300 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 1.7 total cpu time spent up to now is 50.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2303 PWs) bands (ev): -21.3599 -21.3599 -10.6760 -10.6760 -9.8986 -9.8986 -4.7805 -4.7805 -4.5832 -4.5832 -4.0773 -4.0773 0.2200 0.2200 1.0380 1.0380 2.3759 2.3759 3.3891 3.3891 4.1210 4.1210 4.5947 4.5947 5.1895 5.1895 5.4182 5.4182 5.6155 5.6155 7.0563 7.0563 9.1960 9.1960 10.0530 10.0530 13.9937 13.9937 14.7760 14.7760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1284 ( 2330 PWs) bands (ev): -21.3595 -21.3595 -10.6825 -10.6825 -9.8940 -9.8940 -4.7990 -4.7990 -4.5989 -4.5989 -4.0798 -4.0798 0.3466 0.3466 1.1014 1.1014 2.4038 2.4038 3.4267 3.4267 4.1698 4.1698 4.5997 4.5997 5.1009 5.1009 5.2484 5.2484 5.3409 5.3409 7.0887 7.0887 9.1847 9.1847 10.5902 10.5902 13.7185 13.7185 14.0403 14.0403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2569 ( 2304 PWs) bands (ev): -21.3591 -21.3591 -10.6890 -10.6890 -9.8894 -9.8894 -4.8189 -4.8189 -4.6121 -4.6121 -4.0821 -4.0821 0.4641 0.4641 1.1945 1.1945 2.4329 2.4329 3.4667 3.4667 4.3504 4.3504 4.3868 4.3868 4.8184 4.8184 5.1780 5.1780 5.2729 5.2729 7.1175 7.1175 9.1734 9.1734 11.2240 11.2240 12.9188 12.9188 13.9695 13.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1197-0.0000 ( 2327 PWs) bands (ev): -21.3499 -21.3499 -10.6866 -10.6866 -9.8715 -9.8715 -4.8291 -4.8291 -4.6356 -4.6356 -4.0711 -4.0711 0.2665 0.2665 1.0568 1.0568 2.3883 2.3883 3.4583 3.4583 4.1316 4.1316 4.5669 4.5669 5.1820 5.1820 5.2995 5.2995 5.6008 5.6008 7.0354 7.0354 9.2055 9.2055 10.2788 10.2788 14.1625 14.1625 14.8191 14.8191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1197 0.1284 ( 2319 PWs) bands (ev): -21.3496 -21.3496 -10.6750 -10.6750 -9.8907 -9.8907 -4.8388 -4.8388 -4.6411 -4.6411 -4.0727 -4.0727 0.3643 0.3643 1.1116 1.1116 2.4005 2.4005 3.4813 3.4813 4.1807 4.1807 4.5974 4.5974 5.0032 5.0032 5.2278 5.2278 5.4329 5.4329 7.0217 7.0217 9.1803 9.1803 10.7111 10.7111 14.0076 14.0076 14.2076 14.2076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1197-0.2569 ( 2300 PWs) bands (ev): -21.3492 -21.3492 -10.6629 -10.6629 -9.9104 -9.9104 -4.8482 -4.8482 -4.6466 -4.6466 -4.0744 -4.0744 0.4564 0.4564 1.1881 1.1881 2.4106 2.4106 3.5021 3.5021 4.3265 4.3265 4.4731 4.4731 4.7589 4.7589 5.2269 5.2269 5.3325 5.3325 7.0138 7.0138 9.1552 9.1552 11.1858 11.1858 13.3730 13.3730 14.1365 14.1365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2395-0.0000 ( 2331 PWs) bands (ev): -21.3272 -21.3272 -10.7119 -10.7119 -9.8089 -9.8089 -4.9376 -4.9376 -4.7462 -4.7462 -4.0558 -4.0558 0.3593 0.3593 1.1021 1.1021 2.3735 2.3735 3.6424 3.6424 4.1348 4.1348 4.3710 4.3710 5.1794 5.1794 5.3252 5.3252 5.5659 5.5659 6.9899 6.9899 9.2268 9.2268 10.7421 10.7421 13.6232 13.6232 14.4938 14.4938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2395 0.1284 ( 2305 PWs) bands (ev): -21.3271 -21.3271 -10.6626 -10.6626 -9.8792 -9.8792 -4.9256 -4.9256 -4.7331 -4.7331 -4.0560 -4.0560 0.4004 0.4004 1.1339 1.1339 2.3262 2.3262 3.6576 3.6576 4.1785 4.1785 4.4837 4.4837 5.0065 5.0065 5.2391 5.2391 5.5989 5.5989 6.8981 6.8981 9.1708 9.1708 10.9451 10.9451 13.8583 13.8583 14.4627 14.4627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2395-0.2569 ( 2310 PWs) bands (ev): -21.3269 -21.3269 -10.6032 -10.6032 -9.9593 -9.9593 -4.9142 -4.9142 -4.7200 -4.7200 -4.0564 -4.0564 0.4404 0.4404 1.1742 1.1742 2.2764 2.2764 3.6732 3.6732 4.2816 4.2816 4.5766 4.5766 4.7212 4.7212 5.2728 5.2728 5.5905 5.5905 6.8065 6.8065 9.1143 9.1143 11.1476 11.1476 14.1941 14.1941 14.3890 14.3891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3592-0.0000 ( 2294 PWs) bands (ev): -21.3089 -21.3089 -10.7338 -10.7338 -9.7568 -9.7568 -5.0220 -5.0220 -4.8308 -4.8308 -4.0426 -4.0426 0.4238 0.4238 1.1419 1.1419 2.3378 2.3378 3.8310 3.8310 4.0403 4.0403 4.1449 4.1449 5.1606 5.1606 5.5342 5.5342 5.6810 5.6810 6.9596 6.9596 9.2444 9.2444 11.0456 11.0456 12.4334 12.4334 14.5678 14.5678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3592 0.1284 ( 2301 PWs) bands (ev): -21.3089 -21.3089 -10.6573 -10.6573 -9.8654 -9.8654 -4.9915 -4.9915 -4.8058 -4.8058 -4.0420 -4.0420 0.4265 0.4265 1.1518 1.1518 2.2242 2.2242 3.8382 3.8382 4.1649 4.1649 4.2820 4.2820 5.1187 5.1187 5.2651 5.2651 5.8593 5.8593 6.8179 6.8179 9.1640 9.1640 11.1714 11.1714 12.5030 12.5030 14.5612 14.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3592-0.2569 ( 2314 PWs) bands (ev): -21.3089 -21.3089 -10.5541 -10.5541 -10.0001 -10.0001 -4.9669 -4.9669 -4.7755 -4.7755 -4.0414 -4.0414 0.4287 0.4287 1.1632 1.1632 2.1256 2.1256 3.8466 3.8466 4.2770 4.2770 4.4695 4.4695 4.8582 4.8582 5.3010 5.3010 5.9145 5.9145 6.6621 6.6621 9.0822 9.0822 11.3035 11.3035 12.6004 12.6004 14.5413 14.5413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2311 PWs) bands (ev): -21.3257 -21.3257 -10.5772 -10.5772 -9.9282 -9.9282 -4.7862 -4.7862 -4.5701 -4.5701 -4.2976 -4.2976 0.4804 0.4804 1.2003 1.2003 2.3846 2.3846 3.4311 3.4311 3.5382 3.5382 4.0708 4.0708 5.4168 5.4168 5.5815 5.5815 5.8497 5.8497 6.9470 6.9470 8.9927 8.9927 10.5825 10.5825 14.4439 14.4439 15.0240 15.0240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1284 ( 2326 PWs) bands (ev): -21.3254 -21.3254 -10.5735 -10.5735 -9.9378 -9.9378 -4.7976 -4.7976 -4.5785 -4.5785 -4.2917 -4.2917 0.5483 0.5483 1.2552 1.2552 2.4005 2.4005 3.4573 3.4573 3.6048 3.6048 4.0890 4.0890 4.9712 4.9712 5.7448 5.7448 5.8266 5.8266 6.9574 6.9574 8.8102 8.8102 10.9980 10.9980 14.0722 14.0722 14.5302 14.5302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2569 ( 2318 PWs) bands (ev): -21.3250 -21.3250 -10.5698 -10.5698 -9.9474 -9.9474 -4.8091 -4.8091 -4.5859 -4.5859 -4.2864 -4.2864 0.6116 0.6116 1.3251 1.3251 2.4159 2.4159 3.4866 3.4866 3.6899 3.6899 4.1126 4.1126 4.6228 4.6228 5.7274 5.7274 5.8602 5.8602 6.9662 6.9662 8.6723 8.6723 11.4262 11.4262 13.4057 13.4057 14.5088 14.5088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1197-0.0000 ( 2314 PWs) bands (ev): -21.3161 -21.3161 -10.5841 -10.5841 -9.9038 -9.9038 -4.8259 -4.8259 -4.6208 -4.6208 -4.2948 -4.2948 0.5125 0.5125 1.2130 1.2130 2.3953 2.3953 3.4184 3.4184 3.5243 3.5243 4.1467 4.1467 5.4396 5.4396 5.5836 5.5836 5.7552 5.7552 6.9086 6.9086 8.9782 8.9782 10.7211 10.7211 14.6721 14.6721 15.0824 15.0824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1197 0.1284 ( 2325 PWs) bands (ev): -21.3158 -21.3158 -10.5654 -10.5654 -9.9317 -9.9317 -4.8321 -4.8321 -4.6240 -4.6240 -4.2890 -4.2890 0.5670 0.5670 1.2643 1.2643 2.4000 2.4000 3.4213 3.4213 3.5964 3.5964 4.1799 4.1799 5.0090 5.0090 5.6760 5.6760 5.8308 5.8308 6.8954 6.8954 8.8328 8.8328 11.0677 11.0677 14.3812 14.3812 14.7313 14.7313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1197-0.2569 ( 2312 PWs) bands (ev): -21.3155 -21.3155 -10.5450 -10.5450 -9.9612 -9.9612 -4.8379 -4.8379 -4.6272 -4.6272 -4.2834 -4.2834 0.6172 0.6172 1.3288 1.3288 2.4049 2.4049 3.4299 3.4299 3.6811 3.6811 4.2233 4.2233 4.6670 4.6670 5.6536 5.6536 5.9108 5.9108 6.8751 6.8751 8.7132 8.7132 11.4245 11.4245 13.8068 13.8068 14.7056 14.7056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2395-0.0000 ( 2315 PWs) bands (ev): -21.2943 -21.2943 -10.6012 -10.6012 -9.8476 -9.8476 -4.9206 -4.9206 -4.7230 -4.7230 -4.2869 -4.2869 0.5732 0.5732 1.2449 1.2449 2.3830 2.3830 3.3695 3.3695 3.4400 3.4400 4.4544 4.4544 5.4766 5.4766 5.5451 5.5451 5.6806 5.6806 6.8300 6.8300 8.9429 8.9429 10.9929 10.9929 13.9702 13.9702 15.0376 15.0376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2395 0.1284 ( 2312 PWs) bands (ev): -21.2941 -21.2941 -10.5510 -10.5510 -9.9145 -9.9145 -4.9132 -4.9132 -4.7160 -4.7160 -4.2831 -4.2831 0.6018 0.6018 1.2880 1.2880 2.3481 2.3481 3.3518 3.3518 3.5227 3.5227 4.5178 4.5178 5.0935 5.0935 5.5451 5.5451 5.8746 5.8746 6.7729 6.7729 8.8638 8.8638 11.2068 11.2068 14.1553 14.1553 15.0105 15.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2395-0.2569 ( 2306 PWs) bands (ev): -21.2940 -21.2940 -10.4882 -10.4882 -9.9940 -9.9940 -4.9059 -4.9059 -4.7092 -4.7092 -4.2791 -4.2791 0.6278 0.6278 1.3386 1.3386 2.3154 2.3154 3.3504 3.3504 3.6085 3.6085 4.5921 4.5921 4.7698 4.7698 5.5566 5.5566 5.9845 5.9845 6.6993 6.6993 8.7874 8.7874 11.4281 11.4281 14.4270 14.4270 14.9022 14.9022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3592-0.0000 ( 2301 PWs) bands (ev): -21.2766 -21.2766 -10.6164 -10.6164 -9.8011 -9.8011 -4.9986 -4.9986 -4.7969 -4.7969 -4.2801 -4.2801 0.6119 0.6119 1.2739 1.2739 2.3502 2.3502 3.2685 3.2685 3.4026 3.4026 4.7230 4.7230 5.4489 5.4489 5.5637 5.5637 5.7984 5.7984 6.7785 6.7785 8.9128 8.9128 11.1609 11.1609 12.7706 12.7706 15.1672 15.1672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3592 0.1284 ( 2300 PWs) bands (ev): -21.2766 -21.2766 -10.5438 -10.5438 -9.8968 -9.8968 -4.9792 -4.9792 -4.7829 -4.7829 -4.2788 -4.2788 0.6240 0.6240 1.3102 1.3102 2.2703 2.2703 3.2927 3.2927 3.4576 3.4576 4.8254 4.8254 5.1704 5.1704 5.4916 5.4916 5.9881 5.9881 6.6889 6.6889 8.8757 8.8757 11.3067 11.3067 12.8748 12.8748 15.1654 15.1654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3592-0.2569 ( 2304 PWs) bands (ev): -21.2766 -21.2766 -10.4415 -10.4415 -10.0219 -10.0219 -4.9614 -4.9614 -4.7677 -4.7677 -4.2773 -4.2773 0.6353 0.6353 1.3481 1.3481 2.1988 2.1988 3.3137 3.3137 3.5379 3.5379 4.8057 4.8057 4.9953 4.9953 5.5209 5.5209 6.0854 6.0854 6.5839 6.5839 8.8359 8.8359 11.4647 11.4647 12.9880 12.9880 15.1507 15.1507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2334 PWs) bands (ev): -21.2418 -21.2418 -10.3349 -10.3349 -10.0023 -10.0023 -4.9187 -4.9187 -4.6736 -4.6736 -4.5035 -4.5035 1.0445 1.0445 1.7696 1.7696 2.0085 2.0085 2.7627 2.7627 3.4359 3.4359 3.8387 3.8387 5.0842 5.0842 5.6488 5.6488 6.3853 6.3853 6.6627 6.6627 8.8623 8.8623 11.5853 11.5853 14.9010 14.9010 15.3172 15.3172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1284 ( 2306 PWs) bands (ev): -21.2415 -21.2415 -10.3064 -10.3064 -10.0393 -10.0393 -4.9111 -4.9111 -4.6715 -4.6715 -4.5047 -4.5047 0.9712 0.9712 1.8576 1.8576 2.0331 2.0331 2.8121 2.8121 3.4580 3.4580 3.8751 3.8751 4.8733 4.8733 5.8656 5.8656 6.3832 6.3832 6.6353 6.6353 8.5302 8.5302 11.7421 11.7421 14.7290 14.7290 15.1993 15.1993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2569 ( 2326 PWs) bands (ev): -21.2412 -21.2412 -10.2671 -10.2671 -10.0870 -10.0870 -4.9039 -4.9039 -4.6693 -4.6693 -4.5060 -4.5060 0.9095 0.9095 1.9365 1.9365 2.0544 2.0544 2.8685 2.8685 3.4813 3.4813 3.9208 3.9208 4.6840 4.6840 6.0712 6.0712 6.3824 6.3824 6.6164 6.6164 8.1842 8.1842 11.8940 11.8940 14.3174 14.3174 15.3337 15.3337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1197-0.0000 ( 2308 PWs) bands (ev): -21.2330 -21.2330 -10.3307 -10.3307 -9.9840 -9.9840 -4.9314 -4.9314 -4.6845 -4.6845 -4.5613 -4.5613 1.0481 1.0481 1.7649 1.7649 2.0213 2.0213 2.7291 2.7291 3.3424 3.3424 4.0482 4.0482 5.1005 5.1005 5.6780 5.6780 6.3165 6.3165 6.5914 6.5914 8.8291 8.8291 11.5661 11.5661 15.2360 15.2360 15.6027 15.6027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1197 0.1284 ( 2317 PWs) bands (ev): -21.2328 -21.2328 -10.2965 -10.2965 -10.0261 -10.0261 -4.9258 -4.9258 -4.6821 -4.6821 -4.5620 -4.5620 0.9901 0.9901 1.8532 1.8532 2.0347 2.0347 2.7775 2.7775 3.3497 3.3497 4.0841 4.0841 4.8737 4.8737 5.8792 5.8792 6.3158 6.3158 6.5733 6.5733 8.5489 8.5489 11.7616 11.7616 14.9925 14.9925 15.5612 15.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1197-0.2569 ( 2318 PWs) bands (ev): -21.2326 -21.2326 -10.2462 -10.2462 -10.0843 -10.0843 -4.9203 -4.9203 -4.6797 -4.6797 -4.5625 -4.5625 0.9402 0.9402 1.9384 1.9384 2.0440 2.0440 2.8341 2.8341 3.3593 3.3593 4.1271 4.1271 4.6676 4.6676 6.0485 6.0485 6.3265 6.3265 6.5648 6.5648 8.2593 8.2593 11.9612 11.9612 14.6289 14.6289 15.6843 15.6843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2395-0.0000 ( 2307 PWs) bands (ev): -21.2132 -21.2132 -10.3223 -10.3223 -9.9421 -9.9421 -4.9693 -4.9693 -4.7255 -4.7255 -4.6590 -4.6590 1.0469 1.0469 1.7424 1.7424 2.0595 2.0595 2.6277 2.6277 3.1808 3.1808 4.5857 4.5857 5.1391 5.1391 5.7421 5.7421 6.1611 6.1611 6.4447 6.4447 8.7540 8.7540 11.4902 11.4902 14.6883 14.6883 16.2061 16.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2395 0.1284 ( 2317 PWs) bands (ev): -21.2132 -21.2132 -10.2764 -10.2764 -9.9946 -9.9946 -4.9674 -4.9674 -4.7239 -4.7239 -4.6575 -4.6575 1.0224 1.0224 1.8374 1.8374 2.0440 2.0440 2.6713 2.6713 3.1558 3.1558 4.6049 4.6049 4.8943 4.8943 5.8998 5.8998 6.1776 6.1776 6.4478 6.4478 8.5847 8.5847 11.7347 11.7347 14.7542 14.7542 16.0622 16.0622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2395-0.2569 ( 2320 PWs) bands (ev): -21.2131 -21.2131 -10.1990 -10.1990 -10.0787 -10.0787 -4.9655 -4.9655 -4.7224 -4.7224 -4.6559 -4.6559 1.0013 1.0013 1.9363 1.9363 2.0229 2.0229 2.7289 2.7289 3.1310 3.1310 4.5868 4.5868 4.7116 4.7116 5.9935 5.9935 6.2201 6.2201 6.4606 6.4606 8.4149 8.4149 12.0027 12.0027 14.9323 14.9323 15.4516 15.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3592-0.0000 ( 2306 PWs) bands (ev): -21.1973 -21.1973 -10.3167 -10.3167 -9.9078 -9.9078 -5.0114 -5.0114 -4.7822 -4.7822 -4.6963 -4.6963 1.0391 1.0391 1.7168 1.7168 2.0943 2.0943 2.5344 2.5344 3.0712 3.0712 5.1330 5.1330 5.1776 5.1776 5.7978 5.7978 6.0201 6.0201 6.3386 6.3386 8.6938 8.6938 11.3821 11.3821 13.4832 13.4832 16.5581 16.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3592 0.1284 ( 2313 PWs) bands (ev): -21.1973 -21.1973 -10.2628 -10.2628 -9.9673 -9.9673 -5.0114 -5.0114 -4.7824 -4.7824 -4.6930 -4.6930 1.0397 1.0397 1.8177 1.8177 2.0585 2.0585 2.5764 2.5764 3.0171 3.0171 4.8230 4.8230 5.2290 5.2290 5.8901 5.8901 6.1006 6.1006 6.3569 6.3569 8.6094 8.6094 11.5667 11.5667 13.6982 13.6982 16.6120 16.6122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3592-0.2569 ( 2316 PWs) bands (ev): -21.1973 -21.1973 -10.1614 -10.1614 -10.0743 -10.0743 -5.0115 -5.0115 -4.7825 -4.7825 -4.6896 -4.6896 1.0439 1.0439 1.9225 1.9225 2.0131 2.0131 2.6408 2.6408 2.9644 2.9644 4.5653 4.5653 5.2447 5.2447 5.9460 5.9460 6.1744 6.1744 6.3823 6.3823 8.5289 8.5289 11.7763 11.7763 13.9208 13.9208 16.1903 16.1903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2302 PWs) bands (ev): -21.1554 -21.1554 -10.1004 -10.1004 -10.0684 -10.0684 -5.2947 -5.2947 -4.7183 -4.7183 -4.4331 -4.4331 0.9686 0.9686 1.7700 1.7700 2.3560 2.3560 2.9909 2.9909 3.4607 3.4607 4.0380 4.0380 4.3116 4.3116 5.4988 5.4988 6.2104 6.2104 6.7817 6.7817 9.0697 9.0697 12.2840 12.2840 14.5669 14.5669 15.1671 15.1671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1284 ( 2328 PWs) bands (ev): -21.1553 -21.1553 -10.1913 -10.1913 -9.9749 -9.9749 -5.2986 -5.2986 -4.7268 -4.7268 -4.4353 -4.4353 1.0494 1.0494 1.6582 1.6582 2.3585 2.3585 3.1366 3.1366 3.4812 3.4812 4.0151 4.0151 4.2208 4.2208 5.6212 5.6212 6.1091 6.1091 6.8747 6.8747 8.7889 8.7889 12.3852 12.3852 14.4068 14.4068 15.5319 15.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2569 ( 2336 PWs) bands (ev): -21.1551 -21.1551 -10.2340 -10.2340 -9.9297 -9.9297 -5.3021 -5.3021 -4.7356 -4.7356 -4.4375 -4.4375 1.1337 1.1337 1.5646 1.5646 2.3683 2.3683 3.2620 3.2620 3.5077 3.5077 3.9247 3.9247 4.1801 4.1801 5.7608 5.7608 6.0411 6.0411 6.9457 6.9457 8.4925 8.4925 12.4766 12.4766 14.5994 14.5994 15.0304 15.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1197-0.0000 ( 2306 PWs) bands (ev): -21.1476 -21.1476 -10.0841 -10.0841 -10.0521 -10.0521 -5.3114 -5.3114 -4.7184 -4.7184 -4.5092 -4.5092 1.0129 1.0129 1.7482 1.7482 2.3140 2.3140 2.9571 2.9571 3.4691 3.4691 4.1547 4.1547 4.3196 4.3196 5.5128 5.5128 6.0886 6.0886 6.7594 6.7594 9.0629 9.0629 12.2352 12.2352 14.9333 14.9333 15.4414 15.4414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1197 0.1284 ( 2316 PWs) bands (ev): -21.1475 -21.1475 -10.1743 -10.1743 -9.9589 -9.9589 -5.3142 -5.3142 -4.7242 -4.7242 -4.5113 -4.5113 1.0656 1.0656 1.6468 1.6468 2.3053 2.3053 3.1129 3.1129 3.4722 3.4722 4.0702 4.0702 4.3174 4.3174 5.6257 5.6257 6.0393 6.0393 6.8106 6.8106 8.7862 8.7862 12.3908 12.3908 14.7413 14.7413 15.7891 15.7891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1197-0.2569 ( 2328 PWs) bands (ev): -21.1474 -21.1474 -10.2166 -10.2166 -9.9136 -9.9136 -5.3168 -5.3168 -4.7302 -4.7302 -4.5135 -4.5135 1.1150 1.1150 1.5676 1.5676 2.3067 2.3067 3.2524 3.2524 3.4699 3.4699 3.9574 3.9574 4.3327 4.3327 5.7528 5.7528 6.0124 6.0124 6.8524 6.8524 8.4966 8.4966 12.5619 12.5619 14.8011 14.8011 15.3361 15.3361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2395-0.0000 ( 2306 PWs) bands (ev): -21.1300 -21.1300 -10.0496 -10.0496 -10.0127 -10.0127 -5.3507 -5.3507 -4.7753 -4.7753 -4.6149 -4.6149 1.1005 1.1005 1.6919 1.6919 2.2070 2.2070 2.9126 2.9126 3.4127 3.4127 4.2335 4.2335 4.6416 4.6416 5.5530 5.5530 5.8724 5.8724 6.7014 6.7014 9.0477 9.0477 11.9946 11.9946 15.0692 15.0692 15.8893 15.8894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2395 0.1284 ( 2316 PWs) bands (ev): -21.1300 -21.1300 -10.1360 -10.1360 -9.9222 -9.9222 -5.3511 -5.3511 -4.7761 -4.7761 -4.6159 -4.6159 1.0833 1.0833 1.6223 1.6223 2.1729 2.1729 3.0832 3.0832 3.3891 3.3891 4.1239 4.1239 4.7269 4.7269 5.6349 5.6349 5.9180 5.9180 6.6855 6.6855 8.7770 8.7770 12.2215 12.2215 15.1248 15.1248 15.8822 15.8822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2395-0.2569 ( 2320 PWs) bands (ev): -21.1299 -21.1299 -10.1773 -10.1773 -9.8769 -9.8769 -5.3515 -5.3515 -4.7767 -4.7767 -4.6170 -4.6170 1.0663 1.0663 1.5617 1.5617 2.1511 2.1511 3.2546 3.2546 3.3509 3.3509 4.0246 4.0246 4.7926 4.7926 5.7270 5.7270 5.9760 5.9760 6.6655 6.6655 8.5034 8.5034 12.4867 12.4867 15.2309 15.2309 15.8742 15.8742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3592-0.0000 ( 2316 PWs) bands (ev): -21.1158 -21.1158 -10.0234 -10.0234 -9.9788 -9.9788 -5.3831 -5.3831 -4.8897 -4.8897 -4.6241 -4.6241 1.1603 1.1603 1.6396 1.6396 2.1255 2.1255 2.8815 2.8815 3.3427 3.3427 4.2205 4.2205 5.0024 5.0024 5.5054 5.5054 5.9629 5.9629 6.6249 6.6249 9.0362 9.0362 11.5452 11.5452 14.1741 14.1741 16.2597 16.2597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3592 0.1284 ( 2320 PWs) bands (ev): -21.1159 -21.1159 -10.1052 -10.1052 -9.8921 -9.8921 -5.3819 -5.3819 -4.8892 -4.8892 -4.6209 -4.6209 1.0810 1.0810 1.5984 1.5984 2.0742 2.0742 3.0633 3.0633 3.3023 3.3023 4.1431 4.1431 5.1252 5.1252 5.5984 5.5984 5.9925 5.9925 6.5853 6.5853 8.7708 8.7708 11.7940 11.7940 14.4586 14.4586 16.3212 16.3214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3592-0.2569 ( 2308 PWs) bands (ev): -21.1159 -21.1159 -10.1454 -10.1454 -9.8470 -9.8470 -5.3807 -5.3807 -4.8888 -4.8888 -4.6177 -4.6177 1.0237 1.0237 1.5389 1.5389 2.0276 2.0276 3.2544 3.2544 3.2688 3.2688 4.0584 4.0584 5.2380 5.2380 5.6919 5.6919 6.0403 6.0403 6.5316 6.5316 8.5076 8.5076 12.0902 12.0902 14.7652 14.7652 16.2961 16.2964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2308 PWs) bands (ev): -21.1190 -21.1190 -10.1159 -10.1159 -9.9839 -9.9839 -5.4483 -5.4483 -4.7162 -4.7162 -4.4007 -4.4007 0.6326 0.6326 1.9925 1.9925 2.4017 2.4017 3.5191 3.5191 3.6310 3.6310 3.9329 3.9329 4.0934 4.0934 5.2187 5.2187 5.9830 5.9830 6.8904 6.8904 9.2102 9.2102 12.4789 12.4789 14.1833 14.1833 15.0285 15.0285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1284 ( 2326 PWs) bands (ev): -21.1188 -21.1188 -10.2300 -10.2300 -9.8572 -9.8572 -5.4640 -5.4640 -4.7364 -4.7364 -4.4037 -4.4037 0.7667 0.7667 1.9281 1.9281 2.3556 2.3556 3.4603 3.4603 3.5925 3.5925 4.0600 4.0600 4.1424 4.1424 5.2407 5.2407 5.8454 5.8454 7.0246 7.0246 8.9976 8.9976 12.7899 12.7899 13.6730 13.6730 15.5917 15.5917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2569 ( 2348 PWs) bands (ev): -21.1186 -21.1186 -10.2930 -10.2930 -9.7814 -9.7814 -5.4798 -5.4798 -4.7565 -4.7565 -4.4064 -4.4064 0.9142 0.9142 1.8609 1.8609 2.3473 2.3473 3.2768 3.2768 3.5872 3.5872 4.1022 4.1022 4.3407 4.3407 5.2546 5.2546 5.7319 5.7319 7.1336 7.1336 8.7787 8.7787 13.2117 13.2117 13.4157 13.4157 15.1053 15.1053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1197 0.0000 ( 2320 PWs) bands (ev): -21.1116 -21.1116 -10.1051 -10.1051 -9.9560 -9.9560 -5.4709 -5.4709 -4.7104 -4.7104 -4.4881 -4.4881 0.6956 0.6956 1.9523 1.9523 2.3826 2.3826 3.5227 3.5227 3.6323 3.6323 3.8995 3.8995 4.1490 4.1490 5.2719 5.2719 5.8216 5.8216 6.8906 6.8906 9.2236 9.2236 12.5235 12.5235 14.4244 14.4244 15.2867 15.2867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1197 0.1284 ( 2318 PWs) bands (ev): -21.1114 -21.1114 -10.2095 -10.2095 -9.8401 -9.8401 -5.4836 -5.4836 -4.7249 -4.7249 -4.4883 -4.4883 0.7836 0.7836 1.8837 1.8837 2.3080 2.3080 3.4958 3.4958 3.6004 3.6004 4.0802 4.0802 4.1835 4.1835 5.2919 5.2919 5.7578 5.7578 6.9590 6.9590 8.9827 8.9827 12.7615 12.7615 14.0732 14.0732 15.8613 15.8614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1197-0.2569 ( 2336 PWs) bands (ev): -21.1113 -21.1113 -10.2698 -10.2698 -9.7681 -9.7681 -5.4965 -5.4965 -4.7391 -4.7391 -4.4889 -4.4889 0.8776 0.8776 1.8117 1.8117 2.2728 2.2728 3.3513 3.3513 3.6179 3.6179 4.1542 4.1542 4.3764 4.3764 5.3035 5.3035 5.6937 5.6937 7.0256 7.0256 8.7345 8.7345 13.0664 13.0664 13.8854 13.8854 15.5013 15.5013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2395 0.0000 ( 2320 PWs) bands (ev): -21.0949 -21.0949 -10.0807 -10.0807 -9.8918 -9.8918 -5.5251 -5.5251 -4.7751 -4.7751 -4.5949 -4.5949 0.8247 0.8247 1.8380 1.8380 2.3551 2.3551 3.4828 3.4828 3.6097 3.6097 3.8054 3.8054 4.3717 4.3717 5.4825 5.4825 5.5061 5.5061 6.8878 6.8878 9.2498 9.2498 12.2910 12.2910 14.8863 14.8863 15.3705 15.3706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2395 0.1284 ( 2324 PWs) bands (ev): -21.0949 -21.0949 -10.1634 -10.1634 -9.8000 -9.8000 -5.5306 -5.5306 -4.7707 -4.7707 -4.5965 -4.5965 0.8088 0.8088 1.7678 1.7678 2.1992 2.1992 3.5286 3.5286 3.6061 3.6061 4.0944 4.0944 4.3784 4.3784 5.5140 5.5140 5.5525 5.5525 6.8469 6.8469 8.9452 8.9452 12.4658 12.4658 14.9853 14.9853 15.5676 15.5676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2395-0.2569 ( 2312 PWs) bands (ev): -21.0948 -21.0948 -10.2164 -10.2164 -9.7378 -9.7378 -5.5362 -5.5362 -4.7657 -4.7657 -4.5987 -4.5987 0.7937 0.7937 1.6906 1.6906 2.1022 2.1022 3.4628 3.4628 3.6654 3.6654 4.3467 4.3467 4.4510 4.4510 5.5154 5.5154 5.6119 5.6119 6.8112 6.8112 8.6326 8.6326 12.6855 12.6855 15.0113 15.0113 15.8861 15.8861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3592 0.0000 ( 2320 PWs) bands (ev): -21.0815 -21.0815 -10.0609 -10.0609 -9.8383 -9.8383 -5.5723 -5.5723 -4.9098 -4.9098 -4.5875 -4.5875 0.9174 0.9174 1.7357 1.7357 2.3491 2.3491 3.4195 3.4195 3.5773 3.5773 3.7138 3.7138 4.5520 4.5520 5.2369 5.2369 5.9058 5.9058 6.8880 6.8880 9.2683 9.2683 11.5955 11.5955 14.8087 14.8087 15.2683 15.2683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3592 0.1284 ( 2310 PWs) bands (ev): -21.0815 -21.0815 -10.1266 -10.1266 -9.7659 -9.7659 -5.5714 -5.5714 -4.8974 -4.8974 -4.5838 -4.5838 0.8177 0.8177 1.6624 1.6624 2.1199 2.1199 3.4998 3.4998 3.6239 3.6239 4.0952 4.0952 4.5426 4.5426 5.3813 5.3813 5.8862 5.8862 6.7865 6.7865 8.9133 8.9133 11.8865 11.8865 14.9311 14.9311 15.6684 15.6684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3592-0.2569 ( 2316 PWs) bands (ev): -21.0815 -21.0815 -10.1725 -10.1725 -9.7132 -9.7132 -5.5707 -5.5707 -4.8848 -4.8848 -4.5802 -4.5802 0.7248 0.7248 1.5800 1.5800 1.9771 1.9771 3.4637 3.4637 3.7442 3.7442 4.4944 4.4944 4.5112 4.5112 5.5408 5.5408 5.8622 5.8622 6.6645 6.6645 8.5499 8.5499 12.2380 12.2380 15.0739 15.0739 16.0451 16.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7269 ev ! total energy = -208.61975298 Ry Harris-Foulkes estimate = -208.61975299 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.89412752 Ry hartree contribution = 41.98716769 Ry xc contribution = -57.76416195 Ry ewald contribution = -152.94863120 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KAuO2.save init_run : 1.26s CPU 1.34s WALL ( 1 calls) electrons : 45.50s CPU 46.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.04s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.69s CPU 39.84s WALL ( 12 calls) sum_band : 5.97s CPU 6.06s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.78s CPU 0.80s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 1500 calls) cegterg : 37.49s CPU 38.39s WALL ( 720 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.55s WALL ( 720 calls) addusdens : 0.66s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 19.74s CPU 20.29s WALL ( 3512 calls) s_psi : 1.64s CPU 1.55s WALL ( 3512 calls) g_psi : 0.03s CPU 0.04s WALL ( 2732 calls) cdiaghg : 14.19s CPU 14.51s WALL ( 3452 calls) cegterg:over : 1.01s CPU 1.02s WALL ( 2732 calls) cegterg:upda : 0.71s CPU 0.73s WALL ( 2732 calls) cegterg:last : 0.30s CPU 0.29s WALL ( 720 calls) cdiaghg:chol : 0.65s CPU 0.77s WALL ( 3452 calls) cdiaghg:inve : 0.35s CPU 0.40s WALL ( 3452 calls) cdiaghg:para : 0.80s CPU 0.84s WALL ( 6904 calls) Called by h_psi: h_psi:vloc : 17.13s CPU 17.70s WALL ( 3512 calls) h_psi:vnl : 2.58s CPU 2.55s WALL ( 3512 calls) add_vuspsi : 1.30s CPU 1.29s WALL ( 3512 calls) General routines calbec : 1.63s CPU 1.61s WALL ( 4232 calls) fft : 0.10s CPU 0.10s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 18.66s CPU 19.22s WALL ( 386528 calls) interpolate : 0.02s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 8.58s CPU 8.81s WALL ( 387015 calls) PWSCF : 50.47s CPU 53.51s WALL This run was terminated on: 13:32:48 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=