Program PWSCF v.5.4.0 starts on 10Feb2017 at 23: 2:20 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 34 20 6 1226 532 88 Max 35 21 7 1229 548 94 Sum 1241 721 217 44185 19541 3291 bravais-lattice index = 14 lattice parameter (alat) = 5.6799 a.u. unit-cell volume = 448.7339 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 5.679949 celldm(2)= 1.484280 celldm(3)= 1.649832 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 1.484280 0.000000 ) a(3) = ( 0.000000 0.000000 1.649832 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.673727 -0.000000 ) b(3) = ( 0.000000 0.000000 0.606122 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8249160 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8249160 ) isym = 4 inv. 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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 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 = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1212245), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2424489), wk = 0.0083333 k( 4) = ( 0.0000000 0.1122879 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1122879 0.1212245), wk = 0.0166667 k( 6) = ( 0.0000000 0.1122879 0.2424489), wk = 0.0166667 k( 7) = ( 0.0000000 0.2245758 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2245758 0.1212245), wk = 0.0166667 k( 9) = ( 0.0000000 0.2245758 0.2424489), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3368637 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3368637 0.1212245), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3368637 0.2424489), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1212245), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2424489), wk = 0.0166667 k( 16) = ( 0.1250000 0.1122879 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1122879 0.1212245), wk = 0.0333333 k( 18) = ( 0.1250000 0.1122879 0.2424489), wk = 0.0333333 k( 19) = ( 0.1250000 0.2245758 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2245758 0.1212245), wk = 0.0333333 k( 21) = ( 0.1250000 0.2245758 0.2424489), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3368637 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3368637 0.1212245), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3368637 0.2424489), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1212245), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2424489), wk = 0.0166667 k( 28) = ( 0.2500000 0.1122879 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1122879 0.1212245), wk = 0.0333333 k( 30) = ( 0.2500000 0.1122879 0.2424489), wk = 0.0333333 k( 31) = ( 0.2500000 0.2245758 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2245758 0.1212245), wk = 0.0333333 k( 33) = ( 0.2500000 0.2245758 0.2424489), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3368637 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3368637 0.1212245), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3368637 0.2424489), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1212245), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2424489), wk = 0.0166667 k( 40) = ( 0.3750000 0.1122879 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1122879 0.1212245), wk = 0.0333333 k( 42) = ( 0.3750000 0.1122879 0.2424489), wk = 0.0333333 k( 43) = ( 0.3750000 0.2245758 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2245758 0.1212245), wk = 0.0333333 k( 45) = ( 0.3750000 0.2245758 0.2424489), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3368637 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3368637 0.1212245), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3368637 0.2424489), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1212245), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2424489), wk = 0.0083333 k( 52) = ( -0.5000000 0.1122879 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1122879 0.1212245), wk = 0.0166667 k( 54) = ( -0.5000000 0.1122879 0.2424489), wk = 0.0166667 k( 55) = ( -0.5000000 0.2245758 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2245758 0.1212245), wk = 0.0166667 k( 57) = ( -0.5000000 0.2245758 0.2424489), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3368637 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3368637 0.1212245), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3368637 0.2424489), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 44185 G-vectors FFT dimensions: ( 36, 50, 54) Smooth grid: 19541 G-vectors FFT dimensions: ( 25, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 154, 50) NL pseudopotentials 0.15 Mb ( 77, 128) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1229) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 154, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.20 Mb ( 128, 2, 50) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 41.99891, renormalised to 42.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 3.8 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 10.8 secs total energy = -252.88757293 Ry Harris-Foulkes estimate = -254.65303196 Ry estimated scf accuracy < 2.32130123 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.1 secs total energy = -250.59484823 Ry Harris-Foulkes estimate = -258.66880897 Ry estimated scf accuracy < 33.69362992 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-03, avg # of iterations = 4.8 total cpu time spent up to now is 32.9 secs total energy = -254.22923363 Ry Harris-Foulkes estimate = -254.47798412 Ry estimated scf accuracy < 0.88359782 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 1.6 total cpu time spent up to now is 38.7 secs total energy = -254.25420734 Ry Harris-Foulkes estimate = -254.29228633 Ry estimated scf accuracy < 0.17541276 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 3.4 total cpu time spent up to now is 47.8 secs total energy = -254.29436861 Ry Harris-Foulkes estimate = -254.30693129 Ry estimated scf accuracy < 0.03678727 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-05, avg # of iterations = 2.3 total cpu time spent up to now is 54.1 secs total energy = -254.29774914 Ry Harris-Foulkes estimate = -254.29960784 Ry estimated scf accuracy < 0.00578271 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 4.3 total cpu time spent up to now is 64.1 secs total energy = -254.30061586 Ry Harris-Foulkes estimate = -254.30149117 Ry estimated scf accuracy < 0.00231740 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-06, avg # of iterations = 3.2 total cpu time spent up to now is 71.2 secs total energy = -254.30088884 Ry Harris-Foulkes estimate = -254.30107294 Ry estimated scf accuracy < 0.00055773 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 4.2 total cpu time spent up to now is 80.1 secs total energy = -254.30108637 Ry Harris-Foulkes estimate = -254.30110898 Ry estimated scf accuracy < 0.00008321 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.8 total cpu time spent up to now is 86.9 secs total energy = -254.30109102 Ry Harris-Foulkes estimate = -254.30109500 Ry estimated scf accuracy < 0.00001679 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-08, avg # of iterations = 4.0 total cpu time spent up to now is 96.8 secs total energy = -254.30109630 Ry Harris-Foulkes estimate = -254.30109659 Ry estimated scf accuracy < 0.00000070 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 4.1 total cpu time spent up to now is 105.6 secs total energy = -254.30109653 Ry Harris-Foulkes estimate = -254.30109656 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 2.6 total cpu time spent up to now is 112.3 secs total energy = -254.30109651 Ry Harris-Foulkes estimate = -254.30109655 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 3.2 total cpu time spent up to now is 120.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2451 PWs) bands (ev): -14.6229 -14.6229 -13.9231 -13.9231 -11.2772 -11.2772 -10.8461 -10.8461 -1.5740 -1.5740 -0.1825 -0.1825 0.4593 0.4593 1.7563 1.7563 2.0755 2.0755 2.7126 2.7126 2.7852 2.7852 3.4331 3.4331 3.5160 3.5160 4.1455 4.1455 4.6901 4.6901 4.9928 4.9928 6.2977 6.2977 6.3199 6.3199 6.4530 6.4530 6.5016 6.5016 6.6065 6.6065 7.2121 7.2121 7.7405 7.7405 9.0425 9.0425 9.2051 9.2051 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 0.1666 0.1666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1212 ( 2439 PWs) bands (ev): -14.5577 -14.5577 -13.9910 -13.9910 -11.2439 -11.2439 -10.8975 -10.8975 -1.4595 -1.4595 -0.3319 -0.3319 0.7305 0.7305 1.7817 1.7817 2.1163 2.1163 2.7210 2.7210 2.7876 2.7876 3.2874 3.2874 3.4995 3.4995 4.0011 4.0011 4.4908 4.4908 4.6416 4.6416 6.3059 6.3059 6.3939 6.3939 6.6258 6.6258 6.6374 6.6374 6.6917 6.6917 7.3494 7.3494 7.7218 7.7218 9.0088 9.0088 9.1299 9.1299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2424 ( 2456 PWs) bands (ev): -14.3850 -14.3850 -14.1682 -14.1682 -11.1506 -11.1506 -11.0196 -11.0196 -1.1424 -1.1424 -0.7114 -0.7114 1.4182 1.4182 1.8317 1.8317 2.1900 2.1900 2.6241 2.6241 2.7452 2.7452 2.7748 2.7748 3.7213 3.7213 3.8724 3.8724 4.0885 4.0885 4.1021 4.1021 6.3877 6.3877 6.4491 6.4491 6.8003 6.8003 6.8167 6.8167 6.9434 6.9434 7.2417 7.2417 8.1844 8.1844 8.9042 8.9042 8.9609 8.9609 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 0.0221 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123-0.0000 ( 2433 PWs) bands (ev): -14.5894 -14.5893 -13.9218 -13.9215 -11.3452 -11.3449 -10.8455 -10.8454 -1.4625 -1.4617 -0.3627 -0.3572 0.5667 0.5720 1.8075 1.8106 2.2084 2.2135 2.6787 2.6800 2.7584 2.7601 3.4396 3.4453 3.5260 3.5272 3.8479 3.8533 4.6111 4.6114 4.9414 4.9427 6.3310 6.3646 6.4224 6.4588 6.4781 6.4815 6.5358 6.5484 6.6875 6.7062 7.2780 7.2841 7.7625 7.7659 8.9576 8.9729 9.1709 9.1832 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 0.0016 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123 0.1212 ( 2436 PWs) bands (ev): -14.5270 -14.5269 -13.9864 -13.9862 -11.3056 -11.3053 -10.9027 -10.9026 -1.3539 -1.3532 -0.4404 -0.4367 0.7141 0.7175 1.8467 1.8490 2.2527 2.2572 2.6778 2.6787 2.7542 2.7553 3.1645 3.1717 3.6000 3.6006 3.8613 3.8678 4.4762 4.4763 4.6841 4.6904 6.2879 6.2917 6.4073 6.4361 6.5486 6.5522 6.6973 6.7204 6.7985 6.8055 7.3441 7.3481 7.7830 7.7835 8.9292 8.9400 9.1369 9.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1123 0.2424 ( 2446 PWs) bands (ev): -14.3620 -14.3620 -14.1552 -14.1550 -11.1946 -11.1944 -11.0415 -11.0415 -1.0685 -1.0682 -0.7104 -0.7094 1.1636 1.1640 1.6866 1.6874 2.4519 2.4529 2.6924 2.6928 2.7272 2.7275 2.8093 2.8171 3.8205 3.8246 3.8285 3.8343 4.1501 4.1539 4.1623 4.1673 6.3253 6.3382 6.4199 6.4398 6.6864 6.6895 6.8263 6.8292 6.9883 6.9997 7.2496 7.2537 8.1737 8.1772 8.8312 8.8335 8.9385 8.9415 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 0.0125 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2246-0.0000 ( 2438 PWs) bands (ev): -14.5177 -14.5176 -13.9204 -13.9201 -11.4820 -11.4817 -10.8444 -10.8443 -1.2623 -1.2611 -0.6203 -0.6165 0.8307 0.8331 1.9926 1.9980 2.4496 2.4583 2.6318 2.6330 2.7015 2.7029 3.0277 3.0390 3.3057 3.3142 3.7355 3.7364 4.4186 4.4186 4.9712 4.9721 6.4276 6.4660 6.5103 6.5258 6.6108 6.6242 6.6437 6.6715 6.8454 6.8637 7.2904 7.2959 8.0610 8.0615 8.8020 8.8159 9.1033 9.1136 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 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2246 0.1212 ( 2441 PWs) bands (ev): -14.4619 -14.4618 -13.9780 -13.9778 -11.4295 -11.4292 -10.9135 -10.9135 -1.1518 -1.1505 -0.6237 -0.6203 0.7821 0.7844 1.8606 1.8614 2.5585 2.5621 2.6182 2.6188 2.6829 2.6838 2.9029 2.9102 3.6314 3.6365 3.8226 3.8231 4.3964 4.3965 4.7059 4.7109 6.3296 6.3367 6.4375 6.4707 6.5669 6.5694 6.8028 6.8234 6.8635 6.8669 7.2853 7.2897 8.0658 8.0681 8.8381 8.8472 9.1016 9.1075 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 0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2246 0.2424 ( 2449 PWs) bands (ev): -14.3140 -14.3140 -14.1289 -14.1288 -11.2832 -11.2831 -11.0861 -11.0861 -0.9066 -0.9060 -0.6969 -0.6955 0.8808 0.8816 1.3264 1.3270 2.6109 2.6111 2.6392 2.6394 2.9177 2.9206 3.1010 3.1093 3.8064 3.8177 4.0397 4.0402 4.1896 4.1989 4.2726 4.2735 6.2296 6.2387 6.3408 6.3617 6.5693 6.5724 6.7263 6.7287 7.0677 7.0773 7.2394 7.2405 8.2349 8.2389 8.6604 8.6627 8.9562 8.9592 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 0.9999 0.9998 0.0261 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3369 0.0000 ( 2430 PWs) bands (ev): -14.4791 -14.4791 -13.9205 -13.9205 -11.5510 -11.5510 -10.8438 -10.8438 -1.1783 -1.1783 -0.7255 -0.7255 1.0849 1.0849 2.1164 2.1164 2.5855 2.5855 2.6184 2.6184 2.6508 2.6508 2.6693 2.6693 3.0414 3.0414 3.8912 3.8912 4.2692 4.2692 5.0237 5.0237 6.4897 6.4897 6.5496 6.5496 6.6837 6.6837 6.7404 6.7404 6.9264 6.9264 7.2432 7.2432 8.3788 8.3788 8.7279 8.7279 9.0654 9.0654 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 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3369 0.1212 ( 2446 PWs) bands (ev): -14.4271 -14.4271 -13.9744 -13.9744 -11.4920 -11.4920 -10.9191 -10.9191 -1.0558 -1.0558 -0.7088 -0.7088 0.9281 0.9281 1.7005 1.7005 2.6001 2.6001 2.6428 2.6428 2.7553 2.7553 2.9158 2.9158 3.3746 3.3746 3.9806 3.9806 4.2977 4.2977 4.7315 4.7315 6.3936 6.3936 6.4529 6.4529 6.6300 6.6300 6.8269 6.8269 6.8831 6.8831 7.2373 7.2373 8.3293 8.3293 8.8143 8.8143 8.9036 8.9036 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 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3369 0.2424 ( 2446 PWs) bands (ev): -14.2890 -14.2890 -14.1157 -14.1157 -11.3280 -11.3280 -11.1088 -11.1088 -0.8083 -0.8083 -0.6932 -0.6932 0.8113 0.8113 1.1084 1.1084 2.5796 2.5796 2.5966 2.5966 3.1180 3.1180 3.2787 3.2787 3.8115 3.8115 4.1683 4.1683 4.1845 4.1845 4.3006 4.3006 6.2340 6.2340 6.2484 6.2484 6.5479 6.5479 6.6353 6.6353 7.1033 7.1033 7.2203 7.2203 8.3272 8.3272 8.5419 8.5419 8.9805 8.9805 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 0.9983 0.9983 0.0987 0.0987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2433 PWs) bands (ev): -14.5622 -14.5620 -13.9156 -13.9147 -11.2408 -11.2405 -10.8338 -10.8304 -1.4673 -1.4653 -0.1966 -0.1960 0.6006 0.6011 1.8019 1.8026 1.9181 1.9213 2.6433 2.6486 2.9742 2.9795 2.9844 2.9903 3.5449 3.5513 4.0959 4.0999 4.1276 4.1347 4.8076 4.8216 6.2842 6.2845 6.3601 6.4061 6.4865 6.4950 6.5686 6.6255 6.7822 6.7881 7.3290 7.3571 7.7730 7.7760 8.8678 8.8767 9.0566 9.0634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1212 ( 2430 PWs) bands (ev): -14.5010 -14.5009 -13.9773 -13.9766 -11.2095 -11.2094 -10.8825 -10.8795 -1.3608 -1.3589 -0.3300 -0.3294 0.8459 0.8462 1.8266 1.8277 1.9699 1.9727 2.6135 2.6190 2.8238 2.8245 3.1975 3.1990 3.3164 3.3180 3.8550 3.8620 4.0062 4.0090 4.7168 4.7171 6.3320 6.3342 6.4619 6.4696 6.5615 6.5684 6.6595 6.6791 6.8809 6.8853 7.4007 7.4247 7.7926 7.7972 8.8394 8.8457 8.8947 8.8967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2424 ( 2451 PWs) bands (ev): -14.3400 -14.3398 -14.1396 -14.1392 -11.1218 -11.1210 -10.9983 -10.9963 -1.0678 -1.0664 -0.6731 -0.6722 1.4799 1.4810 1.8880 1.8904 2.0558 2.0573 2.3653 2.3690 2.7637 2.7645 2.8313 2.8332 3.3568 3.3618 3.5728 3.5819 4.0026 4.0040 4.3176 4.3225 6.4310 6.4431 6.4873 6.5038 6.7546 6.7789 6.8209 6.8420 7.0633 7.0658 7.2838 7.2934 8.1723 8.1784 8.5873 8.5927 8.8449 8.8634 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 0.9999 0.9999 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1123-0.0000 ( 2437 PWs) bands (ev): -14.5316 -14.5314 -13.9147 -13.9138 -11.3011 -11.3005 -10.8333 -10.8298 -1.3749 -1.3729 -0.3424 -0.3378 0.6833 0.6880 1.8384 1.8410 2.0569 2.0610 2.6184 2.6236 2.8960 2.9002 3.0526 3.0549 3.4776 3.4849 3.7682 3.7746 4.1901 4.1984 4.8537 4.8633 6.3069 6.3316 6.4345 6.4631 6.5006 6.5211 6.6247 6.6772 6.8260 6.8332 7.3617 7.3867 7.8298 7.8349 8.7531 8.7671 9.0175 9.0218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1123 0.1212 ( 2435 PWs) bands (ev): -14.4732 -14.4731 -13.9735 -13.9727 -11.2640 -11.2636 -10.8869 -10.8839 -1.2745 -1.2726 -0.4238 -0.4207 0.8157 0.8186 1.8805 1.8830 2.1066 2.1096 2.5562 2.5623 2.7966 2.8030 3.1571 3.1661 3.2806 3.2911 3.8212 3.8298 4.0491 4.0616 4.7101 4.7178 6.3359 6.3554 6.4416 6.4679 6.5114 6.5368 6.7277 6.7502 6.9295 6.9576 7.3845 7.4059 7.8671 7.8697 8.6970 8.7092 8.9491 8.9561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1123 0.2424 ( 2436 PWs) bands (ev): -14.3193 -14.3192 -14.1281 -14.1277 -11.1603 -11.1595 -11.0171 -11.0152 -1.0111 -1.0095 -0.6797 -0.6782 1.2164 1.2171 1.7175 1.7200 2.2542 2.2579 2.3756 2.3812 2.8187 2.8245 3.0261 3.0335 3.4331 3.4389 3.6549 3.6655 3.9579 3.9612 4.3056 4.3108 6.4189 6.4367 6.4782 6.5032 6.6297 6.6625 6.8028 6.8300 7.0883 7.0962 7.2838 7.2966 8.1928 8.1998 8.5779 8.5845 8.8606 8.8768 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 0.9994 0.9990 0.0010 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2246-0.0000 ( 2450 PWs) bands (ev): -14.4667 -14.4665 -13.9143 -13.9135 -11.4223 -11.4217 -10.8324 -10.8289 -1.2080 -1.2064 -0.5662 -0.5618 0.9029 0.9075 1.9947 1.9984 2.2719 2.2764 2.5455 2.5515 2.7279 2.7338 3.1398 3.1460 3.2163 3.2270 3.4263 3.4314 4.0558 4.0607 5.0174 5.0222 6.3660 6.3913 6.5078 6.5198 6.6283 6.6484 6.6902 6.7057 6.9583 6.9741 7.3319 7.3491 8.0438 8.0503 8.6249 8.6360 8.9219 8.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2246 0.1212 ( 2442 PWs) bands (ev): -14.4143 -14.4142 -13.9668 -13.9661 -11.3734 -11.3731 -10.8962 -10.8931 -1.1094 -1.1077 -0.5863 -0.5827 0.8538 0.8573 1.8467 1.8489 2.3345 2.3388 2.4419 2.4471 2.8175 2.8251 3.0516 3.0557 3.4200 3.4248 3.6651 3.6700 4.0191 4.0328 4.7456 4.7551 6.3642 6.3857 6.4428 6.4653 6.5886 6.6014 6.7445 6.7621 7.0000 7.0254 7.3233 7.3399 8.0791 8.0841 8.6190 8.6240 8.9201 8.9269 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2246 0.2424 ( 2440 PWs) bands (ev): -14.2765 -14.2764 -14.1052 -14.1048 -11.2379 -11.2372 -11.0556 -11.0537 -0.8866 -0.8850 -0.6828 -0.6809 0.9351 0.9363 1.3371 1.3382 2.3839 2.3875 2.4182 2.4217 3.1416 3.1484 3.3048 3.3137 3.5999 3.6026 3.7273 3.7413 3.9429 3.9645 4.2477 4.2593 6.3627 6.3751 6.4399 6.4698 6.5245 6.5459 6.6814 6.7103 7.1197 7.1302 7.2666 7.2801 8.2716 8.2782 8.5636 8.5813 8.8737 8.8866 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 0.9944 0.9879 0.0036 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3369 0.0000 ( 2436 PWs) bands (ev): -14.4318 -14.4317 -13.9149 -13.9143 -11.4835 -11.4829 -10.8320 -10.8285 -1.1366 -1.1356 -0.6606 -0.6568 1.1103 1.1158 2.0256 2.0271 2.3972 2.4003 2.4347 2.4391 2.7959 2.7981 2.8491 2.8583 3.0902 3.0943 3.5343 3.5376 3.8929 3.8946 5.1159 5.1191 6.4027 6.4138 6.5326 6.5651 6.6558 6.6800 6.7340 6.7987 7.0271 7.0403 7.2896 7.3061 8.1126 8.1323 8.6993 8.7172 8.8618 8.8784 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 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3369 0.1212 ( 2444 PWs) bands (ev): -14.3830 -14.3829 -13.9641 -13.9635 -11.4287 -11.4284 -10.9009 -10.8979 -1.0313 -1.0302 -0.6618 -0.6587 0.9690 0.9734 1.6618 1.6638 2.4164 2.4192 2.4245 2.4268 2.9557 2.9594 3.0753 3.0841 3.3870 3.3879 3.5987 3.6025 3.9167 3.9216 4.8057 4.8077 6.3821 6.3975 6.4887 6.4938 6.6493 6.6548 6.7327 6.7370 7.0069 7.0229 7.2845 7.2969 8.1936 8.2069 8.6863 8.7184 8.8438 8.8573 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 0.0010 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3369 0.2424 ( 2452 PWs) bands (ev): -14.2542 -14.2540 -14.0937 -14.0934 -11.2771 -11.2764 -11.0751 -11.0732 -0.8129 -0.8117 -0.6844 -0.6826 0.8622 0.8641 1.1230 1.1236 2.4134 2.4136 2.4216 2.4217 3.3572 3.3621 3.4632 3.4698 3.6738 3.6829 3.7222 3.7274 3.9612 3.9720 4.2139 4.2146 6.3386 6.3559 6.3742 6.3911 6.5223 6.5408 6.6106 6.6184 7.1323 7.1342 7.2522 7.2595 8.3419 8.3436 8.5413 8.5701 8.8668 8.8812 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 0.9860 0.9839 0.0103 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2434 PWs) bands (ev): -14.4024 -14.4020 -13.9072 -13.9058 -11.1415 -11.1403 -10.8107 -10.8050 -1.1811 -1.1778 -0.2497 -0.2488 0.9767 0.9786 1.7571 1.7619 1.9195 1.9204 2.1785 2.1806 2.5542 2.5617 3.0614 3.0629 3.3217 3.3224 3.3729 3.3759 3.8701 3.8749 4.4354 4.4467 6.2879 6.2937 6.5088 6.5133 6.5976 6.6066 6.7250 6.7386 7.0634 7.0670 7.4555 7.4831 7.9149 7.9170 8.6004 8.6176 8.8144 8.8278 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1212 ( 2436 PWs) bands (ev): -14.3535 -14.3532 -13.9522 -13.9510 -11.1166 -11.1160 -10.8510 -10.8460 -1.0998 -1.0968 -0.3449 -0.3439 1.0842 1.0857 1.8153 1.8205 1.9237 1.9260 2.2991 2.3000 2.4733 2.4801 2.7138 2.7140 3.3200 3.3227 3.4473 3.4555 3.8185 3.8212 4.4807 4.4844 6.2910 6.2932 6.4894 6.5225 6.6966 6.7191 6.7474 6.7556 7.0959 7.0986 7.4461 7.4677 7.9565 7.9572 8.4910 8.5015 8.6383 8.6638 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 0.9990 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2424 ( 2444 PWs) bands (ev): -14.2264 -14.2262 -14.0728 -14.0721 -11.0464 -11.0455 -10.9461 -10.9430 -0.8811 -0.8789 -0.5923 -0.5910 1.3963 1.3969 1.8108 1.8153 1.9792 1.9841 2.1637 2.1661 2.4827 2.4837 2.5020 2.5026 3.2316 3.2390 3.3596 3.3700 3.9825 3.9850 4.3049 4.3086 6.3337 6.3426 6.4248 6.4495 6.8674 6.8847 6.9052 6.9327 7.1715 7.1737 7.3337 7.3382 8.0289 8.0327 8.1675 8.1708 8.8901 8.9127 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 0.7978 0.7705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1123-0.0000 ( 2434 PWs) bands (ev): -14.3799 -14.3795 -13.9073 -13.9059 -11.1826 -11.1812 -10.8102 -10.8044 -1.1399 -1.1369 -0.3303 -0.3274 1.0157 1.0194 1.8246 1.8286 1.9981 1.9996 2.1973 2.1990 2.6218 2.6308 2.7887 2.7959 3.2817 3.2858 3.3544 3.3592 3.8552 3.8689 4.5720 4.5816 6.3145 6.3288 6.4696 6.5209 6.5978 6.6394 6.7377 6.7704 7.0357 7.0407 7.4414 7.4647 7.9828 7.9872 8.4191 8.4355 8.8054 8.8284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1123 0.1212 ( 2440 PWs) bands (ev): -14.3332 -14.3329 -13.9502 -13.9490 -11.1534 -11.1526 -10.8533 -10.8483 -1.0659 -1.0629 -0.4097 -0.4073 1.0483 1.0508 1.8518 1.8566 2.0455 2.0487 2.2397 2.2408 2.4939 2.5001 2.6993 2.7015 3.2002 3.2048 3.5324 3.5387 3.8240 3.8380 4.5307 4.5378 6.3025 6.3201 6.4587 6.5094 6.6604 6.6863 6.7942 6.8272 7.0801 7.1046 7.4154 7.4370 7.9749 7.9797 8.4177 8.4364 8.6804 8.7145 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 0.9997 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1123 0.2424 ( 2438 PWs) bands (ev): -14.2118 -14.2117 -14.0652 -14.0645 -11.0714 -11.0705 -10.9576 -10.9545 -0.8709 -0.8683 -0.6199 -0.6176 1.2442 1.2468 1.6394 1.6441 2.0645 2.0689 2.1610 2.1650 2.5979 2.6033 2.7041 2.7086 3.2435 3.2519 3.4507 3.4597 3.9501 3.9574 4.2962 4.3006 6.3550 6.3747 6.4333 6.4675 6.7437 6.7820 6.8718 6.9199 7.1815 7.1931 7.3204 7.3350 8.0456 8.0469 8.2704 8.2777 8.8416 8.8692 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 0.6553 0.4459 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2246-0.0000 ( 2446 PWs) bands (ev): -14.3325 -14.3321 -13.9085 -13.9073 -11.2649 -11.2633 -10.8096 -10.8038 -1.0634 -1.0609 -0.4698 -0.4651 1.1195 1.1261 1.9108 1.9130 2.1962 2.1980 2.2759 2.2796 2.4562 2.4577 2.7557 2.7648 3.1113 3.1205 3.1820 3.1946 3.7839 3.7977 4.8548 4.8611 6.3549 6.3985 6.4268 6.4749 6.6100 6.6198 6.7891 6.8153 7.0824 7.0873 7.3826 7.4005 7.8815 7.9016 8.3364 8.3520 8.9062 8.9345 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 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2246 0.1212 ( 2442 PWs) bands (ev): -14.2906 -14.2903 -13.9469 -13.9459 -11.2269 -11.2259 -10.8585 -10.8534 -0.9992 -0.9966 -0.5237 -0.5198 1.0328 1.0378 1.7436 1.7463 2.1445 2.1476 2.2708 2.2732 2.6026 2.6080 2.8144 2.8196 3.1146 3.1195 3.4905 3.5018 3.7650 3.7795 4.6662 4.6739 6.3408 6.3835 6.4251 6.4750 6.6877 6.7072 6.7449 6.7883 7.1030 7.1304 7.3572 7.3776 7.9405 7.9592 8.4035 8.4182 8.7958 8.8300 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 0.9984 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2246 0.2424 ( 2437 PWs) bands (ev): -14.1818 -14.1817 -14.0502 -14.0496 -11.1217 -11.1209 -10.9810 -10.9780 -0.8416 -0.8388 -0.6622 -0.6593 1.0265 1.0292 1.3053 1.3076 2.1716 2.1759 2.2479 2.2516 2.8722 2.8733 2.9633 2.9663 3.3286 3.3312 3.5943 3.5995 3.8790 3.8866 4.2611 4.2677 6.4087 6.4393 6.4538 6.4899 6.6393 6.6844 6.7255 6.7851 7.1635 7.1837 7.2895 7.3081 8.1633 8.1654 8.4288 8.4559 8.7346 8.7819 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 0.8766 0.6169 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3369 0.0000 ( 2446 PWs) bands (ev): -14.3073 -14.3070 -13.9098 -13.9088 -11.3062 -11.3045 -10.8095 -10.8036 -1.0286 -1.0264 -0.5317 -0.5263 1.2134 1.2224 1.8270 1.8287 2.3483 2.3529 2.4187 2.4234 2.4717 2.4795 2.5582 2.5677 2.9569 2.9714 3.2654 3.2699 3.6550 3.6607 5.0083 5.0120 6.3589 6.4061 6.4270 6.4659 6.5623 6.5724 6.8600 6.9107 7.1087 7.1097 7.3474 7.3642 7.7723 7.8009 8.3272 8.3278 9.0854 9.1117 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 0.9975 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3369 0.1212 ( 2440 PWs) bands (ev): -14.2681 -14.2679 -13.9459 -13.9449 -11.2638 -11.2627 -10.8613 -10.8562 -0.9666 -0.9644 -0.5751 -0.5705 1.0809 1.0884 1.5509 1.5530 2.2517 2.2556 2.2612 2.2670 2.7903 2.7921 2.7957 2.8019 3.2751 3.2913 3.3071 3.3073 3.6671 3.6739 4.7621 4.7622 6.3671 6.4218 6.4289 6.4609 6.6369 6.6728 6.7604 6.7969 7.1022 7.1177 7.3338 7.3494 7.9351 7.9552 8.3763 8.3855 8.9976 9.0207 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 0.9984 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3369 0.2424 ( 2450 PWs) bands (ev): -14.1663 -14.1662 -14.0429 -14.0423 -11.1469 -11.1462 -10.9930 -10.9900 -0.8213 -0.8191 -0.6783 -0.6753 0.9574 0.9613 1.1262 1.1263 2.2446 2.2476 2.2620 2.2624 3.0173 3.0181 3.0347 3.0354 3.5261 3.5292 3.5764 3.5861 3.8168 3.8177 4.2381 4.2425 6.4282 6.4707 6.4831 6.5023 6.6144 6.6210 6.6741 6.7026 7.1456 7.1619 7.2693 7.2744 8.2726 8.2738 8.4670 8.4964 8.8031 8.8126 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 0.9637 0.8890 0.0030 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2442 PWs) bands (ev): -14.2031 -14.2023 -13.9350 -13.9335 -11.0085 -11.0056 -10.8178 -10.8117 -0.8218 -0.8189 -0.3547 -0.3541 1.4207 1.4266 1.6320 1.6334 1.8375 1.8473 1.9842 1.9860 2.1458 2.1493 2.4950 2.4990 2.9218 2.9225 3.4139 3.4219 3.6562 3.6589 4.2125 4.2216 6.3174 6.3298 6.4747 6.5208 6.7633 6.7999 6.9500 6.9832 7.2187 7.2498 7.4136 7.4412 8.0990 8.1106 8.5052 8.5171 8.6128 8.6133 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 0.1095 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1212 ( 2447 PWs) bands (ev): -14.1734 -14.1728 -13.9561 -13.9548 -10.9959 -10.9938 -10.8427 -10.8375 -0.7832 -0.7805 -0.4088 -0.4082 1.1220 1.1239 1.6878 1.6913 1.7698 1.7748 2.0870 2.0912 2.2827 2.2842 2.5707 2.5778 3.1139 3.1164 3.2486 3.2550 3.7335 3.7350 4.2105 4.2176 6.2844 6.2918 6.4132 6.4486 6.8283 6.8591 6.9551 6.9827 7.1849 7.2045 7.3898 7.4103 8.0265 8.0323 8.1914 8.1943 8.7090 8.7257 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 0.5952 0.2590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2424 ( 2446 PWs) bands (ev): -14.0993 -14.0992 -14.0162 -14.0155 -10.9575 -10.9574 -10.9002 -10.8973 -0.6823 -0.6803 -0.5417 -0.5407 1.0224 1.0227 1.2405 1.2420 2.0203 2.0259 2.2612 2.2631 2.4020 2.4030 2.6108 2.6116 3.1008 3.1082 3.2597 3.2645 3.9469 3.9496 4.1695 4.1703 6.2231 6.2257 6.2943 6.3119 6.9354 6.9604 6.9952 7.0201 7.1518 7.1602 7.2900 7.2939 7.9271 7.9277 7.9592 7.9611 9.1167 9.1305 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 0.9438 0.9006 0.0007 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1123-0.0000 ( 2445 PWs) bands (ev): -14.1905 -14.1898 -13.9346 -13.9331 -11.0285 -11.0255 -10.8180 -10.8118 -0.8357 -0.8331 -0.3936 -0.3920 1.4556 1.4618 1.5992 1.6005 1.8903 1.8974 1.9622 1.9669 2.1082 2.1122 2.6238 2.6280 2.8565 2.8615 3.4074 3.4105 3.6586 3.6714 4.2914 4.2984 6.3247 6.3406 6.4522 6.4966 6.7809 6.8124 6.9130 6.9422 7.1408 7.1602 7.3726 7.3932 8.0498 8.0599 8.2248 8.2431 8.7736 8.7959 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 0.9741 0.9006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1123 0.1212 ( 2448 PWs) bands (ev): -14.1623 -14.1617 -13.9548 -13.9535 -11.0132 -11.0110 -10.8436 -10.8383 -0.8074 -0.8047 -0.4535 -0.4515 1.1551 1.1593 1.6590 1.6648 1.7499 1.7524 2.0933 2.0964 2.3259 2.3289 2.6185 2.6306 3.0302 3.0339 3.2688 3.2703 3.7757 3.7877 4.2986 4.3032 6.2956 6.3056 6.4103 6.4537 6.8375 6.8682 6.9313 6.9618 7.1240 7.1507 7.3372 7.3543 7.9278 7.9434 8.4038 8.4172 8.5787 8.6122 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1123 0.2424 ( 2441 PWs) bands (ev): -14.0916 -14.0915 -14.0122 -14.0116 -10.9683 -10.9681 -10.9044 -10.9015 -0.7246 -0.7217 -0.5917 -0.5891 1.0474 1.0519 1.2474 1.2525 1.9438 1.9480 2.2183 2.2215 2.4467 2.4491 2.6759 2.6795 3.1169 3.1213 3.2439 3.2480 4.0116 4.0194 4.2411 4.2426 6.2570 6.2740 6.3295 6.3585 6.8886 6.9217 6.9557 6.9982 7.1522 7.1889 7.2716 7.2889 7.9081 7.9171 8.1117 8.1169 9.0000 9.0165 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 0.9423 0.5239 0.0025 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2246-0.0000 ( 2454 PWs) bands (ev): -14.1645 -14.1638 -13.9343 -13.9331 -11.0681 -11.0647 -10.8192 -10.8128 -0.8604 -0.8580 -0.4699 -0.4669 1.4531 1.4599 1.6722 1.6743 1.8034 1.8115 2.0069 2.0139 2.2262 2.2281 2.6306 2.6332 2.8694 2.8847 3.1807 3.1865 3.8096 3.8285 4.5008 4.5015 6.3281 6.3395 6.3950 6.4342 6.7283 6.7371 6.8808 6.9119 7.0893 7.1097 7.2569 7.2769 7.8313 7.8415 8.1564 8.1738 9.0767 9.0942 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 0.9994 0.9973 0.0074 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2246 0.1212 ( 2440 PWs) bands (ev): -14.1392 -14.1387 -13.9526 -13.9515 -11.0475 -11.0451 -10.8461 -10.8406 -0.8446 -0.8420 -0.5338 -0.5309 1.1795 1.1850 1.4745 1.4789 1.8446 1.8457 2.1160 2.1182 2.4941 2.4973 2.7316 2.7424 2.8948 2.9032 3.1747 3.1791 3.8951 3.9091 4.4759 4.4789 6.3201 6.3394 6.4001 6.4487 6.7967 6.8180 6.8741 6.9154 7.0869 7.1262 7.2496 7.2709 7.8649 7.8812 8.3016 8.3075 8.8461 8.8642 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 0.9995 0.9910 0.0125 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2246 0.2424 ( 2439 PWs) bands (ev): -14.0759 -14.0758 -14.0045 -14.0039 -10.9897 -10.9895 -10.9133 -10.9104 -0.7849 -0.7818 -0.6690 -0.6658 0.9967 1.0010 1.1187 1.1229 2.0247 2.0270 2.2202 2.2219 2.5688 2.5707 2.7257 2.7278 3.1246 3.1261 3.2577 3.2603 4.1063 4.1120 4.3390 4.3429 6.3567 6.3822 6.4174 6.4544 6.8338 6.8673 6.8815 6.9253 7.1305 7.1627 7.2346 7.2417 8.0306 8.0382 8.3935 8.4016 8.7347 8.7611 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 0.9877 0.8827 0.0368 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3369-0.0000 ( 2446 PWs) bands (ev): -14.1508 -14.1502 -13.9347 -13.9335 -11.0877 -11.0842 -10.8200 -10.8135 -0.8710 -0.8686 -0.5073 -0.5040 1.4432 1.4529 1.6324 1.6349 1.8742 1.8844 2.0575 2.0649 2.3854 2.3924 2.4470 2.4589 2.8327 2.8514 3.1293 3.1324 3.8837 3.8952 4.6349 4.6407 6.2842 6.3017 6.3834 6.4029 6.6547 6.6699 6.9362 6.9611 7.0555 7.0761 7.1966 7.2183 7.7619 7.7722 8.1143 8.1306 9.2786 9.3055 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 0.9999 0.9998 0.3837 0.1124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3369 0.1212 ( 2442 PWs) bands (ev): -14.1272 -14.1267 -13.9519 -13.9509 -11.0646 -11.0620 -10.8475 -10.8421 -0.8583 -0.8560 -0.5701 -0.5671 1.1870 1.1957 1.3413 1.3447 1.9971 2.0041 2.0855 2.0920 2.6332 2.6373 2.6465 2.6515 2.9675 2.9864 3.0488 3.0530 3.9504 3.9594 4.5729 4.5796 6.3399 6.3595 6.3960 6.4218 6.7354 6.7446 6.8806 6.9104 7.0930 7.1020 7.2275 7.2473 7.8649 7.8795 8.1800 8.1869 9.1578 9.1768 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 0.9992 0.9985 0.0607 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3369 0.2424 ( 2446 PWs) bands (ev): -14.0678 -14.0678 -14.0007 -14.0002 -11.0004 -11.0002 -10.9178 -10.9150 -0.8049 -0.8028 -0.6982 -0.6958 0.9474 0.9519 1.0049 1.0052 2.1793 2.1823 2.1885 2.1919 2.6741 2.6744 2.6881 2.6892 3.1942 3.1990 3.2236 3.2314 4.1330 4.1343 4.3689 4.3748 6.4376 6.4525 6.4732 6.4972 6.8059 6.8212 6.8670 6.8820 7.1025 7.1320 7.1987 7.2007 8.2269 8.2330 8.4064 8.4129 8.7960 8.8064 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 0.9984 0.9863 0.3481 0.3167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2464 PWs) bands (ev): -14.0330 -14.0330 -14.0317 -14.0317 -10.8866 -10.8866 -10.8818 -10.8818 -0.5308 -0.5308 -0.5299 -0.5299 1.5668 1.5668 1.5680 1.5680 1.8719 1.8719 1.8782 1.8782 2.1324 2.1324 2.1413 2.1413 2.9954 2.9954 3.0026 3.0026 3.9619 3.9619 3.9674 3.9674 6.3942 6.3942 6.4199 6.4199 7.0053 7.0053 7.0157 7.0157 7.2869 7.2869 7.3315 7.3315 8.2532 8.2532 8.2820 8.2820 8.5636 8.5637 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1212 ( 2450 PWs) bands (ev): -14.0280 -14.0275 -14.0270 -14.0264 -10.8925 -10.8912 -10.8887 -10.8873 -0.5424 -0.5422 -0.5420 -0.5409 1.2063 1.2078 1.2096 1.2106 1.9198 1.9234 1.9253 1.9299 2.6537 2.6542 2.6554 2.6570 2.8753 2.8772 2.8788 2.8883 3.9554 3.9591 3.9599 3.9668 6.3240 6.3358 6.3360 6.3630 6.9886 6.9964 7.0160 7.0209 7.2389 7.2663 7.2739 7.3072 8.0406 8.0458 8.0512 8.0758 8.9156 8.9159 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 0.0271 0.0037 0.0021 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2424 ( 2426 PWs) bands (ev): -14.0196 -14.0192 -14.0187 -14.0183 -10.9011 -10.8997 -10.8989 -10.8974 -0.5658 -0.5657 -0.5651 -0.5644 0.9107 0.9116 0.9143 0.9145 2.1797 2.1826 2.1849 2.1908 2.5536 2.5558 2.5597 2.5658 3.1289 3.1295 3.1324 3.1370 4.0148 4.0158 4.0168 4.0222 6.1869 6.1890 6.2187 6.2291 6.9662 6.9683 7.0166 7.0173 7.1687 7.1732 7.2360 7.2455 7.8975 7.9030 7.9214 7.9287 9.2958 9.2978 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 0.8296 0.7775 0.0333 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1123 0.0000 ( 2458 PWs) bands (ev): -14.0285 -14.0285 -14.0273 -14.0273 -10.8923 -10.8923 -10.8873 -10.8873 -0.5640 -0.5640 -0.5621 -0.5621 1.5077 1.5077 1.5105 1.5105 1.8948 1.8948 1.9034 1.9034 2.1882 2.1882 2.1964 2.1964 3.0463 3.0463 3.0589 3.0589 3.9657 3.9657 3.9729 3.9729 6.3765 6.3765 6.4091 6.4091 6.9983 6.9983 7.0137 7.0137 7.1699 7.1699 7.2242 7.2242 8.1002 8.1002 8.1269 8.1269 8.8490 8.8490 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 0.8159 0.8159 0.0761 0.0761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1123 0.1212 ( 2448 PWs) bands (ev): -14.0239 -14.0235 -14.0229 -14.0224 -10.8973 -10.8960 -10.8931 -10.8917 -0.6159 -0.6159 -0.5550 -0.5543 1.1518 1.1556 1.3238 1.3278 1.8067 1.8077 2.0104 2.0121 2.5204 2.5219 2.7322 2.7366 2.7917 2.8042 3.0556 3.0579 3.8943 3.9050 4.1195 4.1228 6.3137 6.3205 6.3660 6.3948 6.9799 6.9893 7.0147 7.0196 7.1402 7.1475 7.2288 7.2335 7.9068 7.9233 8.4041 8.4092 8.5889 8.5924 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 0.9753 0.9583 0.0552 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1123 0.2424 ( 2448 PWs) bands (ev): -14.0161 -14.0158 -14.0152 -14.0148 -10.9042 -10.9028 -10.9017 -10.9002 -0.6452 -0.6448 -0.6078 -0.6069 0.9329 0.9377 1.0100 1.0144 1.9824 1.9851 2.2644 2.2644 2.4073 2.4107 2.7469 2.7476 3.0474 3.0512 3.1244 3.1248 4.0545 4.0606 4.1975 4.2001 6.2285 6.2300 6.2808 6.2924 6.9730 6.9772 7.0195 7.0197 7.1410 7.1509 7.2151 7.2254 7.8864 7.8915 8.0683 8.0731 9.0854 9.0854 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 0.9738 0.9471 0.1384 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2246 0.0000 ( 2436 PWs) bands (ev): -14.0196 -14.0196 -14.0186 -14.0186 -10.9037 -10.9037 -10.8985 -10.8985 -0.6312 -0.6312 -0.6294 -0.6294 1.4832 1.4832 1.4873 1.4873 1.9373 1.9373 1.9483 1.9483 2.2091 2.2091 2.2150 2.2150 3.0643 3.0643 3.0787 3.0787 4.0897 4.0897 4.1025 4.1025 6.3249 6.3249 6.3576 6.3576 6.9582 6.9582 6.9838 6.9838 7.0212 7.0212 7.0555 7.0555 7.9794 7.9794 7.9963 7.9963 9.2084 9.2084 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2246 0.1212 ( 2438 PWs) bands (ev): -14.0157 -14.0153 -14.0147 -14.0143 -10.9067 -10.9053 -10.9024 -10.9007 -0.6853 -0.6851 -0.6408 -0.6404 1.1898 1.1929 1.2609 1.2642 1.8264 1.8275 2.0833 2.0868 2.5333 2.5353 2.6676 2.6718 2.8175 2.8268 3.0293 3.0313 4.1167 4.1296 4.2338 4.2372 6.3181 6.3187 6.3756 6.4158 6.9536 6.9711 7.0061 7.0122 7.0208 7.0428 7.0952 7.0989 7.9042 7.9142 8.2400 8.2434 8.8798 8.8816 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 0.9991 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2246 0.2424 ( 2438 PWs) bands (ev): -14.0089 -14.0086 -14.0081 -14.0078 -10.9103 -10.9088 -10.9076 -10.9060 -0.7296 -0.7291 -0.7024 -0.7018 0.9320 0.9360 0.9731 0.9771 2.0021 2.0042 2.2203 2.2209 2.5226 2.5250 2.7477 2.7482 3.0157 3.0192 3.0594 3.0595 4.2450 4.2518 4.3223 4.3253 6.3403 6.3477 6.4075 6.4251 6.9787 6.9909 7.0144 7.0205 7.0702 7.0921 7.1342 7.1442 8.0065 8.0107 8.3945 8.3968 8.7409 8.7409 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 0.9999 0.9993 0.9840 0.9670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3369 0.0000 ( 2424 PWs) bands (ev): -14.0151 -14.0151 -14.0141 -14.0141 -10.9095 -10.9095 -10.9041 -10.9041 -0.6645 -0.6645 -0.6640 -0.6640 1.4973 1.4973 1.5037 1.5037 1.9633 1.9633 1.9766 1.9766 2.1949 2.1949 2.2003 2.2003 3.0223 3.0223 3.0391 3.0391 4.2110 4.2110 4.2251 4.2251 6.2967 6.2967 6.2971 6.2971 6.9119 6.9119 6.9170 6.9170 7.0141 7.0141 7.0193 7.0193 7.9364 7.9364 7.9490 7.9490 9.3539 9.3540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3369 0.1212 ( 2452 PWs) bands (ev): -14.0115 -14.0111 -14.0108 -14.0103 -10.9114 -10.9099 -10.9072 -10.9054 -0.6978 -0.6974 -0.6970 -0.6965 1.1874 1.1906 1.1949 1.1973 2.0098 2.0136 2.0143 2.0219 2.5709 2.5774 2.5774 2.5805 2.9118 2.9120 2.9251 2.9271 4.2694 4.2783 4.2802 4.2883 6.3348 6.3443 6.3511 6.3780 6.9447 6.9550 6.9598 6.9878 7.0149 7.0217 7.0507 7.0510 8.0040 8.0069 8.0087 8.0095 9.2131 9.2145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3369 0.2424 ( 2444 PWs) bands (ev): -14.0052 -14.0050 -14.0046 -14.0042 -10.9133 -10.9117 -10.9107 -10.9089 -0.7487 -0.7486 -0.7474 -0.7472 0.8873 0.8895 0.8903 0.8922 2.1704 2.1725 2.1790 2.1823 2.6434 2.6448 2.6458 2.6472 3.0272 3.0296 3.0348 3.0352 4.3323 4.3375 4.3384 4.3414 6.4352 6.4422 6.4589 6.4857 6.9799 6.9806 6.9826 7.0028 7.0403 7.0641 7.0764 7.0927 8.3095 8.3107 8.3132 8.3163 8.8304 8.8329 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 0.9999 0.9998 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1902 ev ! total energy = -254.30109653 Ry Harris-Foulkes estimate = -254.30109653 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -41.01480444 Ry hartree contribution = 55.38497795 Ry xc contribution = -92.63033804 Ry ewald contribution = -176.04058936 Ry smearing contrib. (-TS) = -0.00034265 Ry convergence has been achieved in 14 iterations Writing output data file FeHO2.save init_run : 6.01s CPU 3.18s WALL ( 1 calls) electrons : 221.27s CPU 115.31s WALL ( 1 calls) Called by init_run: wfcinit : 5.29s CPU 2.78s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 188.86s CPU 98.27s WALL ( 14 calls) sum_band : 30.26s CPU 15.83s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.10s CPU 0.04s WALL ( 15 calls) newd : 2.00s CPU 1.11s WALL ( 15 calls) mix_rho : 0.05s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.18s WALL ( 1740 calls) cegterg : 185.06s CPU 96.32s WALL ( 840 calls) Called by sum_band: sum_band:bec : 7.06s CPU 3.56s WALL ( 840 calls) addusdens : 0.59s CPU 0.39s WALL ( 14 calls) Called by *egterg: h_psi : 105.79s CPU 55.84s WALL ( 3690 calls) s_psi : 9.98s CPU 5.02s WALL ( 3690 calls) g_psi : 0.16s CPU 0.07s WALL ( 2790 calls) cdiaghg : 61.07s CPU 31.11s WALL ( 3630 calls) cegterg:over : 4.62s CPU 2.44s WALL ( 2790 calls) cegterg:upda : 3.55s CPU 1.84s WALL ( 2790 calls) cegterg:last : 1.13s CPU 0.66s WALL ( 840 calls) cdiaghg:chol : 3.37s CPU 1.68s WALL ( 3630 calls) cdiaghg:inve : 1.98s CPU 0.98s WALL ( 3630 calls) cdiaghg:para : 3.06s CPU 1.64s WALL ( 7260 calls) Called by h_psi: h_psi:vloc : 91.67s CPU 48.43s WALL ( 3690 calls) h_psi:vnl : 13.94s CPU 7.33s WALL ( 3690 calls) add_vuspsi : 7.94s CPU 4.20s WALL ( 3690 calls) General routines calbec : 7.82s CPU 4.10s WALL ( 4530 calls) fft : 0.31s CPU 0.17s WALL ( 449 calls) ffts : 0.04s CPU 0.03s WALL ( 116 calls) fftw : 105.64s CPU 55.98s WALL ( 542084 calls) interpolate : 0.11s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 44.49s CPU 23.58s WALL ( 542649 calls) PWSCF : 3m50.95s CPU 2m 3.62s WALL This run was terminated on: 23: 4:23 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=