Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:28:25 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 Ca.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 73 31 10 2773 786 142 Max 74 32 11 2778 802 145 Sum 2653 1145 369 99937 28553 5157 bravais-lattice index = 14 lattice parameter (alat) = 11.1135 a.u. unit-cell volume = 677.3312 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 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)= 11.113499 celldm(2)= 1.000000 celldm(3)= 0.778098 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.773183 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.773183 0.634183 0.000000 ) a(3) = ( 0.000000 0.000000 0.778098 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.219179 -0.000000 ) b(2) = ( 0.000000 1.576832 -0.000000 ) b(3) = ( 0.000000 0.000000 1.285186 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3890488 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3890488 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2570372), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.5140744), wk = 0.0111111 k( 4) = ( 0.0000000 0.2628053 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2628053 0.2570372), wk = 0.0222222 k( 6) = ( 0.0000000 0.2628053 0.5140744), wk = 0.0222222 k( 7) = ( 0.0000000 0.5256106 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.5256106 0.2570372), wk = 0.0222222 k( 9) = ( 0.0000000 0.5256106 0.5140744), wk = 0.0222222 k( 10) = ( 0.0000000 -0.7884159 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.7884159 0.2570372), wk = 0.0111111 k( 12) = ( 0.0000000 -0.7884159 0.5140744), wk = 0.0111111 k( 13) = ( 0.1666667 0.2031966 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.2031966 0.2570372), wk = 0.0222222 k( 15) = ( 0.1666667 0.2031966 0.5140744), wk = 0.0222222 k( 16) = ( 0.1666667 0.4660019 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.4660019 0.2570372), wk = 0.0222222 k( 18) = ( 0.1666667 0.4660019 0.5140744), wk = 0.0222222 k( 19) = ( 0.1666667 0.7288071 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.7288071 0.2570372), wk = 0.0222222 k( 21) = ( 0.1666667 0.7288071 0.5140744), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5852193 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5852193 0.2570372), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5852193 0.5140744), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3224140 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3224140 0.2570372), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3224140 0.5140744), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0596087 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0596087 0.2570372), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0596087 0.5140744), wk = 0.0222222 k( 31) = ( 0.3333333 0.4063931 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.4063931 0.2570372), wk = 0.0222222 k( 33) = ( 0.3333333 0.4063931 0.5140744), wk = 0.0222222 k( 34) = ( 0.3333333 0.6691984 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.6691984 0.2570372), wk = 0.0222222 k( 36) = ( 0.3333333 0.6691984 0.5140744), wk = 0.0222222 k( 37) = ( 0.3333333 0.9320037 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.9320037 0.2570372), wk = 0.0222222 k( 39) = ( 0.3333333 0.9320037 0.5140744), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3820227 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3820227 0.2570372), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3820227 0.5140744), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1192175 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1192175 0.2570372), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1192175 0.5140744), wk = 0.0222222 k( 46) = ( 0.3333333 0.1435878 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.1435878 0.2570372), wk = 0.0222222 k( 48) = ( 0.3333333 0.1435878 0.5140744), wk = 0.0222222 k( 49) = ( -0.5000000 -0.6095897 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.6095897 0.2570372), wk = 0.0111111 k( 51) = ( -0.5000000 -0.6095897 0.5140744), wk = 0.0111111 k( 52) = ( -0.5000000 -0.3467844 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.3467844 0.2570372), wk = 0.0222222 k( 54) = ( -0.5000000 -0.3467844 0.5140744), wk = 0.0222222 k( 55) = ( -0.5000000 -0.0839791 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 -0.0839791 0.2570372), wk = 0.0222222 k( 57) = ( -0.5000000 -0.0839791 0.5140744), wk = 0.0222222 k( 58) = ( -0.5000000 -1.3980056 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.3980056 0.2570372), wk = 0.0111111 k( 60) = ( -0.5000000 -1.3980056 0.5140744), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 99937 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 28553 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 226, 50) NL pseudopotentials 0.23 Mb ( 113, 136) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2775) G-vector shells 0.01 Mb ( 1389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 226, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 41.99007, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 6.0 total cpu time spent up to now is 26.5 secs total energy = -320.33813759 Ry Harris-Foulkes estimate = -320.66460931 Ry estimated scf accuracy < 0.41660300 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-04, avg # of iterations = 4.7 total cpu time spent up to now is 36.9 secs total energy = -320.44804781 Ry Harris-Foulkes estimate = -320.81343257 Ry estimated scf accuracy < 0.79232558 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-04, avg # of iterations = 2.9 total cpu time spent up to now is 44.1 secs total energy = -320.55522065 Ry Harris-Foulkes estimate = -320.56558789 Ry estimated scf accuracy < 0.02727465 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 4.5 total cpu time spent up to now is 54.9 secs total energy = -320.57663304 Ry Harris-Foulkes estimate = -320.57693930 Ry estimated scf accuracy < 0.00135719 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.23E-06, avg # of iterations = 7.0 total cpu time spent up to now is 64.5 secs total energy = -320.57653776 Ry Harris-Foulkes estimate = -320.57690996 Ry estimated scf accuracy < 0.00075104 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.79E-06, avg # of iterations = 3.5 total cpu time spent up to now is 71.9 secs total energy = -320.57668270 Ry Harris-Foulkes estimate = -320.57668945 Ry estimated scf accuracy < 0.00001487 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 4.9 total cpu time spent up to now is 82.8 secs total energy = -320.57670615 Ry Harris-Foulkes estimate = -320.57672726 Ry estimated scf accuracy < 0.00005310 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 4.3 total cpu time spent up to now is 91.3 secs total energy = -320.57671167 Ry Harris-Foulkes estimate = -320.57671271 Ry estimated scf accuracy < 0.00000236 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 4.8 total cpu time spent up to now is 101.0 secs total energy = -320.57671277 Ry Harris-Foulkes estimate = -320.57671278 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 5.6 total cpu time spent up to now is 112.0 secs total energy = -320.57671280 Ry Harris-Foulkes estimate = -320.57671281 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.6 total cpu time spent up to now is 119.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3577 PWs) bands (ev): -31.4144 -31.4144 -31.3977 -31.3977 -12.7085 -12.7085 -12.6375 -12.6375 -12.3576 -12.3576 -12.3002 -12.3002 -12.2584 -12.2584 -12.2557 -12.2557 2.8800 2.8800 4.0943 4.0943 4.1095 4.1095 4.3074 4.3074 4.3310 4.3310 5.4477 5.4477 5.6970 5.6970 5.7992 5.7992 5.9639 5.9639 6.4627 6.4627 6.5513 6.5513 7.6803 7.6803 9.7174 9.7174 11.3237 11.3237 11.8441 11.8441 12.3446 12.3447 12.4282 12.4282 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 0.8206 0.8206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2570 ( 3545 PWs) bands (ev): -31.4125 -31.4125 -31.3990 -31.3990 -12.7037 -12.7037 -12.6464 -12.6464 -12.3512 -12.3512 -12.2987 -12.2987 -12.2713 -12.2713 -12.2618 -12.2618 3.2117 3.2117 4.0194 4.0194 4.2589 4.2589 4.3417 4.3417 4.3736 4.3736 5.4439 5.4439 5.6079 5.6079 5.7971 5.7971 6.0124 6.0124 6.3279 6.3279 6.6015 6.6015 7.6963 7.6963 9.8640 9.8640 10.1490 10.1490 11.8776 11.8777 12.0272 12.0272 12.3830 12.3831 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5141 ( 3556 PWs) bands (ev): -31.4080 -31.4080 -31.4028 -31.4028 -12.6895 -12.6895 -12.6677 -12.6677 -12.3319 -12.3319 -12.3028 -12.3028 -12.2900 -12.2900 -12.2764 -12.2764 3.9375 3.9375 4.1105 4.1105 4.3771 4.3771 4.3905 4.3905 4.4957 4.4957 5.1988 5.1988 5.5738 5.5738 5.6638 5.6638 6.1433 6.1433 6.3171 6.3171 6.5923 6.5923 6.9835 6.9835 9.7919 9.7919 10.4400 10.4400 11.4952 11.4952 11.6030 11.6030 11.8434 11.8434 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 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2628-0.0000 ( 3563 PWs) bands (ev): -31.4123 -31.4123 -31.3976 -31.3976 -12.7086 -12.7086 -12.6478 -12.6478 -12.3525 -12.3525 -12.3119 -12.3119 -12.2725 -12.2725 -12.2599 -12.2599 3.1484 3.1484 4.1095 4.1095 4.1397 4.1397 4.3546 4.3546 4.4127 4.4127 5.4495 5.4495 5.7222 5.7222 5.8681 5.8681 6.0063 6.0063 6.4306 6.4306 6.5280 6.5280 7.6783 7.6783 9.7321 9.7321 11.0628 11.0628 11.4569 11.4569 11.7998 11.7999 12.3986 12.3987 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 0.6073 0.6073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2628 0.2570 ( 3561 PWs) bands (ev): -31.4107 -31.4107 -31.3988 -31.3988 -12.7044 -12.7044 -12.6553 -12.6553 -12.3473 -12.3473 -12.3092 -12.3092 -12.2834 -12.2834 -12.2656 -12.2656 3.4369 3.4369 4.0542 4.0542 4.2754 4.2754 4.3775 4.3775 4.4442 4.4442 5.4576 5.4576 5.6806 5.6806 5.8404 5.8404 6.0360 6.0360 6.2873 6.2873 6.5980 6.5980 7.6898 7.6898 9.6551 9.6551 10.4511 10.4511 11.4315 11.4315 11.6627 11.6627 12.2488 12.2489 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2628 0.5141 ( 3552 PWs) bands (ev): -31.4066 -31.4066 -31.4021 -31.4021 -12.6920 -12.6920 -12.6733 -12.6733 -12.3322 -12.3322 -12.3088 -12.3088 -12.2976 -12.2976 -12.2810 -12.2810 3.9875 3.9875 4.1159 4.1159 4.3760 4.3760 4.3990 4.3990 4.6859 4.6859 5.3276 5.3276 5.5985 5.5985 5.7172 5.7172 6.1516 6.1516 6.2556 6.2556 6.6195 6.6195 7.0250 7.0250 9.7352 9.7352 10.4705 10.4705 11.3503 11.3503 11.4623 11.4624 11.8194 11.8224 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 0.5517 0.5517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5256-0.0000 ( 3567 PWs) bands (ev): -31.4076 -31.4076 -31.3979 -31.3979 -12.7084 -12.7084 -12.6717 -12.6717 -12.3460 -12.3460 -12.3274 -12.3274 -12.3021 -12.3021 -12.2677 -12.2677 3.6641 3.6641 4.1513 4.1513 4.1845 4.1845 4.3532 4.3532 4.7885 4.7885 5.3828 5.3828 5.7921 5.7921 6.1326 6.1326 6.2078 6.2078 6.3910 6.3910 6.4834 6.4834 7.7217 7.7217 9.3471 9.3471 10.2004 10.2004 10.7417 10.7417 11.3400 11.3400 12.4545 12.4545 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 0.5256 0.2570 ( 3566 PWs) bands (ev): -31.4065 -31.4065 -31.3987 -31.3987 -12.7055 -12.7055 -12.6757 -12.6757 -12.3465 -12.3465 -12.3201 -12.3201 -12.3088 -12.3088 -12.2721 -12.2721 3.8095 3.8095 4.1171 4.1171 4.2752 4.2752 4.3584 4.3584 4.8077 4.8077 5.4726 5.4726 5.7701 5.7701 6.0952 6.0952 6.1674 6.1674 6.3030 6.3030 6.6016 6.6016 7.7251 7.7251 9.3207 9.3207 10.1601 10.1601 10.6533 10.6533 11.1517 11.1517 12.0767 12.0767 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 0.5256 0.5141 ( 3568 PWs) bands (ev): -31.4038 -31.4038 -31.4009 -31.4009 -12.6974 -12.6974 -12.6859 -12.6859 -12.3411 -12.3411 -12.3263 -12.3263 -12.3023 -12.3023 -12.2848 -12.2848 4.0360 4.0360 4.1186 4.1186 4.3131 4.3131 4.3710 4.3710 5.1041 5.1041 5.5251 5.5251 5.7158 5.7158 5.9282 5.9282 6.2414 6.2414 6.3107 6.3107 6.7157 6.7157 7.1933 7.1933 9.6192 9.6192 10.2795 10.2795 10.6022 10.6022 10.8908 10.8908 11.6429 11.6430 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7884 0.0000 ( 3562 PWs) bands (ev): -31.4045 -31.4045 -31.3987 -31.3987 -12.7065 -12.7065 -12.6870 -12.6870 -12.3481 -12.3481 -12.3320 -12.3320 -12.3103 -12.3103 -12.2740 -12.2740 3.8608 3.8608 4.1684 4.1684 4.2134 4.2134 4.3286 4.3286 5.0865 5.0865 5.3357 5.3357 5.9426 5.9426 6.3386 6.3386 6.3808 6.3808 6.3954 6.3954 6.6950 6.6950 7.3250 7.3250 9.0094 9.0094 9.5568 9.5568 10.5143 10.5143 11.2833 11.2833 12.3543 12.3543 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 = 0.0000-0.7884 0.2570 ( 3578 PWs) bands (ev): -31.4039 -31.4039 -31.3992 -31.3992 -12.7047 -12.7047 -12.6886 -12.6886 -12.3508 -12.3508 -12.3289 -12.3289 -12.3099 -12.3099 -12.2774 -12.2774 3.9291 3.9291 4.1449 4.1449 4.2653 4.2653 4.3353 4.3353 5.0261 5.0261 5.5100 5.5100 5.8467 5.8467 6.1317 6.1317 6.3883 6.3883 6.5803 6.5803 6.6775 6.6775 7.6170 7.6170 8.7724 8.7724 9.7309 9.7309 10.5083 10.5083 10.9709 10.9709 12.0723 12.0724 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 0.6286 0.6286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7884 0.5141 ( 3568 PWs) bands (ev): -31.4022 -31.4022 -31.4004 -31.4004 -12.6998 -12.6998 -12.6935 -12.6935 -12.3478 -12.3478 -12.3368 -12.3368 -12.2995 -12.2995 -12.2866 -12.2866 4.0514 4.0514 4.1193 4.1193 4.2664 4.2664 4.3398 4.3398 5.2282 5.2282 5.5646 5.5646 5.8177 5.8177 5.9541 5.9541 6.4338 6.4338 6.5272 6.5272 6.9296 6.9296 7.3929 7.3929 9.1412 9.1412 9.8900 9.8900 10.4704 10.4704 10.6373 10.6373 11.6677 11.6678 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 = 0.1667 0.2032-0.0000 ( 3563 PWs) bands (ev): -31.4123 -31.4123 -31.3976 -31.3976 -12.7086 -12.7086 -12.6478 -12.6478 -12.3525 -12.3525 -12.3119 -12.3119 -12.2725 -12.2725 -12.2599 -12.2599 3.1484 3.1484 4.1095 4.1095 4.1397 4.1397 4.3546 4.3546 4.4127 4.4127 5.4495 5.4495 5.7222 5.7222 5.8681 5.8681 6.0063 6.0063 6.4306 6.4306 6.5280 6.5280 7.6783 7.6783 9.7321 9.7321 11.0628 11.0628 11.4569 11.4569 11.7998 11.7999 12.3986 12.3987 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 0.6073 0.6073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2032 0.2570 ( 3561 PWs) bands (ev): -31.4107 -31.4107 -31.3988 -31.3988 -12.7044 -12.7044 -12.6553 -12.6553 -12.3473 -12.3473 -12.3092 -12.3092 -12.2834 -12.2834 -12.2656 -12.2656 3.4369 3.4369 4.0542 4.0542 4.2754 4.2754 4.3775 4.3775 4.4442 4.4442 5.4576 5.4576 5.6806 5.6806 5.8404 5.8404 6.0360 6.0360 6.2873 6.2873 6.5980 6.5980 7.6898 7.6898 9.6551 9.6551 10.4511 10.4511 11.4315 11.4315 11.6627 11.6627 12.2488 12.2489 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2032 0.5141 ( 3552 PWs) bands (ev): -31.4066 -31.4066 -31.4021 -31.4021 -12.6920 -12.6920 -12.6733 -12.6733 -12.3322 -12.3322 -12.3088 -12.3088 -12.2976 -12.2976 -12.2810 -12.2810 3.9875 3.9875 4.1159 4.1159 4.3760 4.3760 4.3990 4.3990 4.6859 4.6859 5.3276 5.3276 5.5985 5.5985 5.7172 5.7172 6.1516 6.1516 6.2556 6.2556 6.6195 6.6195 7.0250 7.0250 9.7352 9.7352 10.4705 10.4705 11.3503 11.3503 11.4622 11.4622 11.8180 11.8180 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 0.5517 0.5517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4660-0.0000 ( 3556 PWs) bands (ev): -31.4083 -31.4083 -31.3972 -31.3972 -12.7111 -12.7111 -12.6686 -12.6686 -12.3477 -12.3477 -12.3303 -12.3303 -12.3000 -12.3000 -12.2639 -12.2639 3.6083 3.6083 4.1490 4.1490 4.1686 4.1686 4.3608 4.3608 4.7744 4.7744 5.3896 5.3896 5.7933 5.7933 6.1527 6.1527 6.2055 6.2055 6.3996 6.3996 6.4784 6.4784 8.1608 8.1608 8.8489 8.8489 10.3238 10.3238 10.7914 10.7914 11.1810 11.1810 12.6901 12.6903 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 = 0.1667 0.4660 0.2570 ( 3572 PWs) bands (ev): -31.4071 -31.4071 -31.3981 -31.3981 -12.7075 -12.7075 -12.6730 -12.6730 -12.3461 -12.3461 -12.3243 -12.3243 -12.3058 -12.3058 -12.2709 -12.2709 3.7694 3.7694 4.1106 4.1106 4.2690 4.2690 4.3683 4.3683 4.7832 4.7832 5.4794 5.4794 5.7614 5.7614 6.0962 6.0962 6.1790 6.1790 6.2933 6.2933 6.6201 6.6201 7.8777 7.8777 9.2084 9.2084 10.2493 10.2493 10.7114 10.7114 10.9867 10.9867 12.2792 12.2792 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 = 0.1667 0.4660 0.5141 ( 3564 PWs) bands (ev): -31.4041 -31.4041 -31.4006 -31.4006 -12.6975 -12.6975 -12.6842 -12.6842 -12.3382 -12.3382 -12.3210 -12.3210 -12.3085 -12.3085 -12.2872 -12.2872 4.0228 4.0228 4.1164 4.1164 4.3169 4.3169 4.3881 4.3881 5.0644 5.0644 5.5150 5.5150 5.7131 5.7131 5.9305 5.9305 6.2480 6.2480 6.2933 6.2933 6.7119 6.7119 7.1084 7.1084 9.9828 9.9828 10.2935 10.2935 10.7084 10.7084 10.8189 10.8189 11.6733 11.6733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7288-0.0000 ( 3590 PWs) bands (ev): -31.4045 -31.4045 -31.3988 -31.3988 -12.7070 -12.7070 -12.6866 -12.6866 -12.3468 -12.3468 -12.3349 -12.3349 -12.3082 -12.3082 -12.2748 -12.2748 3.8612 3.8612 4.1657 4.1657 4.2153 4.2153 4.3291 4.3291 5.0785 5.0785 5.3370 5.3370 5.9368 5.9368 6.3118 6.3118 6.3500 6.3500 6.4403 6.4403 6.6790 6.6790 7.6030 7.6030 8.4069 8.4069 9.9308 9.9308 10.5518 10.5518 11.2520 11.2520 12.4839 12.4840 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 = 0.1667 0.7288 0.2570 ( 3572 PWs) bands (ev): -31.4039 -31.4039 -31.3992 -31.3992 -12.7050 -12.7050 -12.6884 -12.6884 -12.3506 -12.3506 -12.3304 -12.3304 -12.3078 -12.3078 -12.2781 -12.2781 3.9291 3.9291 4.1452 4.1452 4.2586 4.2586 4.3400 4.3400 5.0252 5.0252 5.5101 5.5101 5.8523 5.8523 6.1112 6.1112 6.3935 6.3935 6.5830 6.5830 6.6710 6.6710 7.8151 7.8151 8.4527 8.4527 9.7649 9.7649 10.5907 10.5907 11.0184 11.0184 12.1238 12.1238 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 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7288 0.5141 ( 3575 PWs) bands (ev): -31.4022 -31.4022 -31.4005 -31.4005 -12.6999 -12.6999 -12.6934 -12.6934 -12.3509 -12.3509 -12.3316 -12.3316 -12.3040 -12.3040 -12.2843 -12.2843 4.0453 4.0453 4.1128 4.1128 4.2652 4.2652 4.3563 4.3563 5.2274 5.2274 5.5641 5.5641 5.8174 5.8174 5.9610 5.9610 6.4223 6.4223 6.5329 6.5329 6.9209 6.9209 7.3914 7.3914 9.2295 9.2295 9.8362 9.8362 10.3600 10.3600 10.6207 10.6207 11.7145 11.7145 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 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5852 0.0000 ( 3577 PWs) bands (ev): -31.4055 -31.4055 -31.3999 -31.3999 -12.7013 -12.7013 -12.6795 -12.6795 -12.3416 -12.3416 -12.3220 -12.3220 -12.3040 -12.3040 -12.2777 -12.2777 3.7784 3.7784 4.1588 4.1588 4.2147 4.2147 4.3375 4.3375 4.8302 4.8302 5.3682 5.3682 5.7786 5.7786 6.0875 6.0875 6.2134 6.2134 6.3607 6.3607 6.5154 6.5154 7.3037 7.3037 9.3035 9.3035 10.4478 10.4478 10.9539 10.9539 11.5582 11.5582 12.4941 12.4941 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 = 0.1667-0.5852 0.2570 ( 3577 PWs) bands (ev): -31.4048 -31.4048 -31.4003 -31.4003 -12.7002 -12.7002 -12.6828 -12.6828 -12.3462 -12.3462 -12.3196 -12.3196 -12.3060 -12.3060 -12.2769 -12.2769 3.8889 3.8889 4.1304 4.1304 4.2801 4.2801 4.3412 4.3412 4.8709 4.8709 5.4565 5.4565 5.8000 5.8000 6.0598 6.0598 6.1689 6.1689 6.3450 6.3450 6.5668 6.5668 7.4493 7.4493 9.4511 9.4511 9.7595 9.7595 10.9771 10.9771 11.3219 11.3219 12.0041 12.0041 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 0.1712 0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5852 0.5141 ( 3580 PWs) bands (ev): -31.4032 -31.4032 -31.4015 -31.4015 -12.6966 -12.6966 -12.6899 -12.6899 -12.3492 -12.3492 -12.3271 -12.3271 -12.2992 -12.2992 -12.2783 -12.2783 4.0564 4.0564 4.1146 4.1146 4.2968 4.2968 4.3646 4.3646 5.1788 5.1788 5.5381 5.5381 5.7235 5.7235 5.9364 5.9364 6.2320 6.2320 6.3465 6.3465 6.7595 6.7595 7.3477 7.3477 9.2001 9.2001 9.8662 9.8662 10.4280 10.4280 10.9185 10.9185 11.9657 11.9657 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3224 0.0000 ( 3564 PWs) bands (ev): -31.4104 -31.4104 -31.3994 -31.3994 -12.7013 -12.7013 -12.6561 -12.6561 -12.3426 -12.3426 -12.3098 -12.3098 -12.2789 -12.2789 -12.2687 -12.2687 3.3470 3.3470 4.1298 4.1298 4.1739 4.1739 4.3376 4.3376 4.4000 4.4000 5.4398 5.4398 5.6518 5.6518 5.8690 5.8690 6.0167 6.0167 6.3876 6.3876 6.4945 6.4945 7.1041 7.1041 10.3819 10.3819 11.0257 11.0258 11.2456 11.2456 12.0776 12.0776 12.5092 12.5092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3224 0.2570 ( 3567 PWs) bands (ev): -31.4091 -31.4091 -31.4002 -31.4002 -12.6996 -12.6996 -12.6630 -12.6630 -12.3427 -12.3427 -12.3066 -12.3066 -12.2922 -12.2922 -12.2653 -12.2653 3.6044 3.6044 4.0743 4.0743 4.2943 4.2943 4.3592 4.3592 4.4601 4.4601 5.4506 5.4506 5.6472 5.6472 5.8606 5.8606 6.0282 6.0282 6.2690 6.2690 6.5516 6.5516 7.3463 7.3463 9.3716 9.3716 10.9475 10.9475 11.2673 11.2673 11.7674 11.7674 12.4178 12.4180 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 = 0.1667-0.3224 0.5141 ( 3561 PWs) bands (ev): -31.4060 -31.4060 -31.4026 -31.4026 -12.6926 -12.6926 -12.6786 -12.6786 -12.3385 -12.3385 -12.3191 -12.3191 -12.2885 -12.2885 -12.2712 -12.2712 4.0235 4.0235 4.1143 4.1143 4.3595 4.3595 4.3958 4.3958 4.8214 4.8214 5.3891 5.3891 5.5914 5.5914 5.7406 5.7406 6.1437 6.1437 6.2594 6.2594 6.5833 6.5833 7.2117 7.2117 8.8072 8.8072 9.9681 9.9681 11.4497 11.4497 11.8743 11.8743 12.0531 12.0531 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 = 0.1667-0.0596-0.0000 ( 3551 PWs) bands (ev): -31.4133 -31.4133 -31.3987 -31.3987 -12.7043 -12.7043 -12.6422 -12.6422 -12.3518 -12.3518 -12.2990 -12.2990 -12.2652 -12.2652 -12.2579 -12.2579 3.0018 3.0018 4.1064 4.1064 4.1328 4.1328 4.2937 4.2937 4.3191 4.3191 5.4494 5.4494 5.6445 5.6445 5.8104 5.8104 5.9689 5.9689 6.4385 6.4385 6.5209 6.5209 7.2888 7.2888 10.0602 10.0602 11.2736 11.2736 11.8236 11.8236 12.4265 12.4265 12.5527 12.5528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0596 0.2570 ( 3562 PWs) bands (ev): -31.4117 -31.4117 -31.3999 -31.3999 -12.7012 -12.7012 -12.6510 -12.6510 -12.3478 -12.3478 -12.2972 -12.2972 -12.2808 -12.2808 -12.2581 -12.2581 3.3222 3.3222 4.0332 4.0332 4.2749 4.2749 4.3318 4.3318 4.3682 4.3682 5.4492 5.4492 5.5826 5.5826 5.8104 5.8104 6.0030 6.0030 6.3065 6.3065 6.5728 6.5728 7.5026 7.5026 9.3410 9.3410 10.7942 10.7942 11.7225 11.7225 12.1495 12.1495 12.5117 12.5118 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 = 0.1667-0.0596 0.5141 ( 3558 PWs) bands (ev): -31.4076 -31.4076 -31.4031 -31.4031 -12.6903 -12.6903 -12.6711 -12.6711 -12.3345 -12.3345 -12.3116 -12.3116 -12.2839 -12.2839 -12.2692 -12.2692 3.9689 3.9689 4.1101 4.1101 4.3778 4.3778 4.3837 4.3837 4.5739 4.5739 5.2448 5.2448 5.5728 5.5728 5.6774 5.6774 6.1355 6.1355 6.3053 6.3053 6.5584 6.5584 7.0838 7.0838 9.0458 9.0458 10.2232 10.2232 11.6531 11.6531 11.9128 11.9128 12.1065 12.1069 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 = 0.3333 0.4064-0.0000 ( 3567 PWs) bands (ev): -31.4076 -31.4076 -31.3979 -31.3979 -12.7084 -12.7084 -12.6717 -12.6717 -12.3460 -12.3460 -12.3274 -12.3274 -12.3021 -12.3021 -12.2677 -12.2677 3.6641 3.6641 4.1513 4.1513 4.1845 4.1845 4.3532 4.3532 4.7885 4.7885 5.3828 5.3828 5.7921 5.7921 6.1326 6.1326 6.2078 6.2078 6.3910 6.3910 6.4834 6.4834 7.7217 7.7217 9.3471 9.3471 10.2004 10.2004 10.7417 10.7417 11.3400 11.3400 12.4544 12.4545 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 = 0.3333 0.4064 0.2570 ( 3566 PWs) bands (ev): -31.4065 -31.4065 -31.3987 -31.3987 -12.7055 -12.7055 -12.6757 -12.6757 -12.3465 -12.3465 -12.3201 -12.3201 -12.3088 -12.3088 -12.2721 -12.2721 3.8095 3.8095 4.1171 4.1171 4.2752 4.2752 4.3584 4.3584 4.8077 4.8077 5.4726 5.4726 5.7701 5.7701 6.0952 6.0952 6.1674 6.1674 6.3030 6.3030 6.6016 6.6016 7.7251 7.7251 9.3207 9.3207 10.1601 10.1601 10.6533 10.6533 11.1517 11.1517 12.0767 12.0767 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 = 0.3333 0.4064 0.5141 ( 3568 PWs) bands (ev): -31.4038 -31.4038 -31.4009 -31.4009 -12.6974 -12.6974 -12.6859 -12.6859 -12.3411 -12.3411 -12.3263 -12.3263 -12.3023 -12.3023 -12.2848 -12.2848 4.0360 4.0360 4.1186 4.1186 4.3131 4.3131 4.3710 4.3710 5.1041 5.1041 5.5251 5.5251 5.7158 5.7158 5.9282 5.9282 6.2414 6.2414 6.3107 6.3107 6.7157 6.7157 7.1933 7.1933 9.6192 9.6192 10.2795 10.2795 10.6022 10.6022 10.8908 10.8908 11.6429 11.6430 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6692-0.0000 ( 3590 PWs) bands (ev): -31.4045 -31.4045 -31.3988 -31.3988 -12.7070 -12.7070 -12.6866 -12.6866 -12.3468 -12.3468 -12.3349 -12.3349 -12.3082 -12.3082 -12.2748 -12.2748 3.8612 3.8612 4.1657 4.1657 4.2153 4.2153 4.3291 4.3291 5.0785 5.0785 5.3370 5.3370 5.9368 5.9368 6.3118 6.3118 6.3500 6.3500 6.4403 6.4403 6.6790 6.6790 7.6030 7.6030 8.4069 8.4069 9.9308 9.9308 10.5518 10.5518 11.2520 11.2520 12.4839 12.4840 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 = 0.3333 0.6692 0.2570 ( 3572 PWs) bands (ev): -31.4039 -31.4039 -31.3992 -31.3992 -12.7050 -12.7050 -12.6884 -12.6884 -12.3506 -12.3506 -12.3304 -12.3304 -12.3078 -12.3078 -12.2781 -12.2781 3.9291 3.9291 4.1452 4.1452 4.2586 4.2586 4.3400 4.3400 5.0252 5.0252 5.5101 5.5101 5.8523 5.8523 6.1112 6.1112 6.3935 6.3935 6.5830 6.5830 6.6710 6.6710 7.8151 7.8151 8.4527 8.4527 9.7649 9.7649 10.5907 10.5907 11.0184 11.0184 12.1238 12.1238 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 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6692 0.5141 ( 3575 PWs) bands (ev): -31.4022 -31.4022 -31.4005 -31.4005 -12.6999 -12.6999 -12.6934 -12.6934 -12.3509 -12.3509 -12.3316 -12.3316 -12.3040 -12.3040 -12.2843 -12.2843 4.0453 4.0453 4.1128 4.1128 4.2652 4.2652 4.3563 4.3563 5.2274 5.2274 5.5641 5.5641 5.8174 5.8174 5.9610 5.9610 6.4223 6.4223 6.5329 6.5329 6.9209 6.9209 7.3914 7.3914 9.2295 9.2295 9.8362 9.8362 10.3600 10.3600 10.6207 10.6207 11.7145 11.7145 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 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9320-0.0000 ( 3574 PWs) bands (ev): -31.4030 -31.4030 -31.4024 -31.4024 -12.6944 -12.6944 -12.6868 -12.6868 -12.3384 -12.3384 -12.3214 -12.3214 -12.3000 -12.3000 -12.2864 -12.2864 3.8365 3.8365 4.1628 4.1628 4.2299 4.2299 4.3294 4.3294 4.8614 4.8614 5.3601 5.3601 5.7617 5.7617 6.0636 6.0636 6.2172 6.2172 6.3428 6.3428 6.5412 6.5412 7.1574 7.1574 9.1158 9.1158 10.4801 10.4801 11.4004 11.4004 11.6501 11.6501 12.6129 12.6129 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 = 0.3333 0.9320 0.2570 ( 3579 PWs) bands (ev): -31.4028 -31.4028 -31.4023 -31.4023 -12.6942 -12.6942 -12.6896 -12.6896 -12.3453 -12.3453 -12.3230 -12.3230 -12.2990 -12.2990 -12.2817 -12.2817 3.9286 3.9286 4.1363 4.1363 4.2769 4.2769 4.3353 4.3353 4.9109 4.9109 5.4470 5.4470 5.8274 5.8274 6.0248 6.0248 6.1775 6.1775 6.3897 6.3897 6.5432 6.5432 7.3089 7.3089 9.3448 9.3448 9.7456 9.7456 11.0539 11.0539 11.4266 11.4266 12.0862 12.0862 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 0.3640 0.3640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9320 0.5141 ( 3589 PWs) bands (ev): -31.4024 -31.4024 -31.4022 -31.4022 -12.6946 -12.6946 -12.6936 -12.6936 -12.3530 -12.3530 -12.3266 -12.3266 -12.2988 -12.2988 -12.2751 -12.2751 4.0649 4.0649 4.1062 4.1062 4.2887 4.2887 4.3709 4.3709 5.2145 5.2145 5.5401 5.5401 5.7290 5.7290 5.9463 5.9463 6.2269 6.2269 6.3647 6.3647 6.8115 6.8115 7.4099 7.4099 9.0287 9.0287 9.6406 9.6406 10.3495 10.3495 10.8817 10.8817 12.2153 12.2153 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3820 0.0000 ( 3568 PWs) bands (ev): -31.4073 -31.4073 -31.4024 -31.4024 -12.6892 -12.6892 -12.6694 -12.6694 -12.3258 -12.3258 -12.3095 -12.3095 -12.2931 -12.2931 -12.2749 -12.2749 3.5833 3.5833 4.1513 4.1513 4.2124 4.2124 4.3219 4.3219 4.4089 4.4089 5.4283 5.4283 5.5071 5.5071 5.8762 5.8762 6.0433 6.0433 6.3085 6.3085 6.4393 6.4393 6.7128 6.7128 10.7352 10.7352 11.1082 11.1082 11.2486 11.2486 12.3468 12.3468 12.6569 12.6569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3820 0.2570 ( 3576 PWs) bands (ev): -31.4066 -31.4066 -31.4027 -31.4027 -12.6907 -12.6907 -12.6748 -12.6748 -12.3344 -12.3344 -12.3155 -12.3155 -12.2888 -12.2888 -12.2695 -12.2695 3.7897 3.7897 4.0891 4.0891 4.3064 4.3064 4.3414 4.3414 4.5146 4.5146 5.4373 5.4373 5.5950 5.5950 5.9022 5.9022 6.0365 6.0365 6.2836 6.2836 6.4877 6.4877 6.8814 6.8814 9.4835 9.4835 10.7037 10.7037 11.2168 11.2168 12.2945 12.2946 12.5726 12.5726 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 = 0.3333-0.3820 0.5141 ( 3569 PWs) bands (ev): -31.4050 -31.4050 -31.4035 -31.4035 -12.6915 -12.6915 -12.6854 -12.6854 -12.3432 -12.3432 -12.3262 -12.3262 -12.2806 -12.2806 -12.2651 -12.2651 4.0611 4.0611 4.1027 4.1027 4.3426 4.3426 4.3938 4.3938 4.9736 4.9736 5.4404 5.4404 5.5847 5.5847 5.7994 5.7994 6.1469 6.1469 6.2866 6.2866 6.5842 6.5842 7.4228 7.4228 8.1155 8.1155 9.3547 9.3547 11.4904 11.4904 12.0454 12.0454 12.7427 12.7427 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 = 0.3333-0.1192 0.0000 ( 3574 PWs) bands (ev): -31.4105 -31.4105 -31.4014 -31.4014 -12.6931 -12.6931 -12.6550 -12.6550 -12.3356 -12.3356 -12.2964 -12.2964 -12.2854 -12.2854 -12.2612 -12.2612 3.2925 3.2925 4.1317 4.1317 4.1863 4.1863 4.2689 4.2689 4.2959 4.2959 5.4506 5.4506 5.4974 5.4974 5.8269 5.8269 5.9931 5.9931 6.3077 6.3077 6.4693 6.4693 6.7368 6.7368 10.6036 10.6036 11.2037 11.2037 11.8152 11.8152 12.5929 12.5929 12.6596 12.6596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1192 0.2570 ( 3574 PWs) bands (ev): -31.4094 -31.4094 -31.4020 -31.4020 -12.6936 -12.6936 -12.6627 -12.6627 -12.3378 -12.3378 -12.3052 -12.3052 -12.2836 -12.2836 -12.2586 -12.2586 3.5763 3.5763 4.0551 4.0551 4.2987 4.2987 4.3172 4.3172 4.3776 4.3776 5.4567 5.4567 5.5168 5.5168 5.8547 5.8547 6.0049 6.0049 6.2651 6.2651 6.5194 6.5194 6.9355 6.9355 9.3075 9.3075 10.7691 10.7691 11.8436 11.8436 12.4770 12.4771 12.7592 12.7593 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 = 0.3333-0.1192 0.5141 ( 3560 PWs) bands (ev): -31.4066 -31.4066 -31.4038 -31.4038 -12.6909 -12.6909 -12.6790 -12.6790 -12.3368 -12.3368 -12.3246 -12.3246 -12.2723 -12.2723 -12.2616 -12.2616 4.0262 4.0262 4.1027 4.1027 4.3663 4.3663 4.3725 4.3725 4.7724 4.7724 5.3291 5.3291 5.5820 5.5820 5.7403 5.7403 6.1378 6.1378 6.2924 6.2924 6.5068 6.5068 7.3258 7.3258 8.0584 8.0584 9.4715 9.4715 12.1638 12.1638 12.2579 12.2579 12.5398 12.5398 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 = 0.3333 0.1436-0.0000 ( 3564 PWs) bands (ev): -31.4104 -31.4104 -31.3994 -31.3994 -12.7013 -12.7013 -12.6561 -12.6561 -12.3426 -12.3426 -12.3098 -12.3098 -12.2789 -12.2789 -12.2687 -12.2687 3.3470 3.3470 4.1298 4.1298 4.1739 4.1739 4.3376 4.3376 4.4000 4.4000 5.4398 5.4398 5.6518 5.6518 5.8690 5.8690 6.0167 6.0167 6.3876 6.3876 6.4945 6.4945 7.1041 7.1041 10.3819 10.3819 11.0257 11.0258 11.2456 11.2456 12.0776 12.0776 12.5092 12.5093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1436 0.2570 ( 3567 PWs) bands (ev): -31.4091 -31.4091 -31.4002 -31.4002 -12.6996 -12.6996 -12.6630 -12.6630 -12.3427 -12.3427 -12.3066 -12.3066 -12.2922 -12.2922 -12.2653 -12.2653 3.6044 3.6044 4.0743 4.0743 4.2943 4.2943 4.3592 4.3592 4.4601 4.4601 5.4506 5.4506 5.6472 5.6472 5.8606 5.8606 6.0282 6.0282 6.2690 6.2690 6.5516 6.5516 7.3463 7.3463 9.3716 9.3716 10.9475 10.9475 11.2673 11.2673 11.7674 11.7674 12.4181 12.4181 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 = 0.3333 0.1436 0.5141 ( 3561 PWs) bands (ev): -31.4060 -31.4060 -31.4026 -31.4026 -12.6926 -12.6926 -12.6786 -12.6786 -12.3385 -12.3385 -12.3191 -12.3191 -12.2885 -12.2885 -12.2712 -12.2712 4.0235 4.0235 4.1143 4.1143 4.3595 4.3595 4.3958 4.3958 4.8214 4.8214 5.3891 5.3891 5.5914 5.5914 5.7406 5.7406 6.1437 6.1437 6.2594 6.2594 6.5833 6.5833 7.2117 7.2117 8.8072 8.8072 9.9681 9.9681 11.4497 11.4497 11.8743 11.8743 12.0531 12.0531 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 =-0.5000-0.6096 0.0000 ( 3562 PWs) bands (ev): -31.4045 -31.4045 -31.3987 -31.3987 -12.7065 -12.7065 -12.6870 -12.6870 -12.3481 -12.3481 -12.3320 -12.3320 -12.3103 -12.3103 -12.2740 -12.2740 3.8608 3.8608 4.1684 4.1684 4.2134 4.2134 4.3286 4.3286 5.0865 5.0865 5.3357 5.3357 5.9426 5.9426 6.3386 6.3386 6.3808 6.3808 6.3954 6.3954 6.6950 6.6950 7.3250 7.3250 9.0094 9.0094 9.5568 9.5568 10.5143 10.5143 11.2833 11.2833 12.3543 12.3543 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 =-0.5000-0.6096 0.2570 ( 3578 PWs) bands (ev): -31.4039 -31.4039 -31.3992 -31.3992 -12.7047 -12.7047 -12.6886 -12.6886 -12.3508 -12.3508 -12.3289 -12.3289 -12.3099 -12.3099 -12.2774 -12.2774 3.9291 3.9291 4.1449 4.1449 4.2653 4.2653 4.3353 4.3353 5.0261 5.0261 5.5100 5.5100 5.8467 5.8467 6.1317 6.1317 6.3883 6.3883 6.5803 6.5803 6.6775 6.6775 7.6170 7.6170 8.7724 8.7724 9.7309 9.7309 10.5083 10.5083 10.9709 10.9709 12.0723 12.0724 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 0.6286 0.6286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6096 0.5141 ( 3568 PWs) bands (ev): -31.4022 -31.4022 -31.4004 -31.4004 -12.6998 -12.6998 -12.6935 -12.6935 -12.3478 -12.3478 -12.3368 -12.3368 -12.2995 -12.2995 -12.2866 -12.2866 4.0514 4.0514 4.1193 4.1193 4.2664 4.2664 4.3398 4.3398 5.2282 5.2282 5.5646 5.5646 5.8177 5.8177 5.9541 5.9541 6.4338 6.4338 6.5272 6.5272 6.9296 6.9296 7.3929 7.3929 9.1412 9.1412 9.8900 9.8900 10.4704 10.4704 10.6373 10.6373 11.6678 11.6678 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 =-0.5000-0.3468 0.0000 ( 3577 PWs) bands (ev): -31.4055 -31.4055 -31.3999 -31.3999 -12.7013 -12.7013 -12.6795 -12.6795 -12.3416 -12.3416 -12.3220 -12.3220 -12.3040 -12.3040 -12.2777 -12.2777 3.7784 3.7784 4.1588 4.1588 4.2147 4.2147 4.3375 4.3375 4.8302 4.8302 5.3682 5.3682 5.7786 5.7786 6.0875 6.0875 6.2134 6.2134 6.3607 6.3607 6.5154 6.5154 7.3037 7.3037 9.3035 9.3035 10.4478 10.4478 10.9539 10.9539 11.5582 11.5582 12.4941 12.4941 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 =-0.5000-0.3468 0.2570 ( 3577 PWs) bands (ev): -31.4048 -31.4048 -31.4003 -31.4003 -12.7002 -12.7002 -12.6828 -12.6828 -12.3462 -12.3462 -12.3196 -12.3196 -12.3060 -12.3060 -12.2769 -12.2769 3.8889 3.8889 4.1304 4.1304 4.2801 4.2801 4.3412 4.3412 4.8709 4.8709 5.4565 5.4565 5.8000 5.8000 6.0598 6.0598 6.1689 6.1689 6.3450 6.3450 6.5668 6.5668 7.4493 7.4493 9.4511 9.4511 9.7595 9.7595 10.9771 10.9771 11.3219 11.3219 12.0041 12.0041 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 0.1712 0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3468 0.5141 ( 3580 PWs) bands (ev): -31.4032 -31.4032 -31.4015 -31.4015 -12.6966 -12.6966 -12.6899 -12.6899 -12.3492 -12.3492 -12.3271 -12.3271 -12.2992 -12.2992 -12.2783 -12.2783 4.0564 4.0564 4.1146 4.1146 4.2968 4.2968 4.3646 4.3646 5.1788 5.1788 5.5381 5.5381 5.7235 5.7235 5.9364 5.9364 6.2320 6.2320 6.3465 6.3465 6.7595 6.7595 7.3477 7.3477 9.2001 9.2001 9.8662 9.8662 10.4280 10.4280 10.9185 10.9185 11.9657 11.9657 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0840 0.0000 ( 3568 PWs) bands (ev): -31.4073 -31.4073 -31.4024 -31.4024 -12.6892 -12.6892 -12.6694 -12.6694 -12.3258 -12.3258 -12.3095 -12.3095 -12.2931 -12.2931 -12.2749 -12.2749 3.5833 3.5833 4.1513 4.1513 4.2124 4.2124 4.3219 4.3219 4.4089 4.4089 5.4283 5.4283 5.5071 5.5071 5.8762 5.8762 6.0433 6.0433 6.3085 6.3085 6.4393 6.4393 6.7128 6.7128 10.7352 10.7352 11.1082 11.1082 11.2486 11.2486 12.3468 12.3468 12.6569 12.6569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0840 0.2570 ( 3576 PWs) bands (ev): -31.4066 -31.4066 -31.4027 -31.4027 -12.6907 -12.6907 -12.6748 -12.6748 -12.3344 -12.3344 -12.3155 -12.3155 -12.2888 -12.2888 -12.2695 -12.2695 3.7897 3.7897 4.0891 4.0891 4.3064 4.3064 4.3414 4.3414 4.5146 4.5146 5.4373 5.4373 5.5950 5.5950 5.9022 5.9022 6.0365 6.0365 6.2836 6.2836 6.4877 6.4877 6.8814 6.8814 9.4835 9.4835 10.7037 10.7037 11.2168 11.2168 12.2945 12.2945 12.5726 12.5726 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 =-0.5000-0.0840 0.5141 ( 3569 PWs) bands (ev): -31.4050 -31.4050 -31.4035 -31.4035 -12.6915 -12.6915 -12.6854 -12.6854 -12.3432 -12.3432 -12.3262 -12.3262 -12.2806 -12.2806 -12.2651 -12.2651 4.0611 4.0611 4.1027 4.1027 4.3426 4.3426 4.3938 4.3938 4.9736 4.9736 5.4404 5.4404 5.5847 5.5847 5.7994 5.7994 6.1469 6.1469 6.2866 6.2866 6.5842 6.5842 7.4228 7.4228 8.1155 8.1155 9.3547 9.3547 11.4904 11.4904 12.0454 12.0454 12.7426 12.7427 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 =-0.5000-1.3980 0.0000 ( 3610 PWs) bands (ev): -31.4080 -31.4080 -31.4038 -31.4038 -12.6823 -12.6823 -12.6669 -12.6669 -12.3148 -12.3148 -12.3085 -12.3085 -12.2950 -12.2950 -12.2629 -12.2629 3.4741 3.4741 4.1429 4.1429 4.2249 4.2249 4.2630 4.2630 4.2835 4.2835 5.3558 5.3558 5.4523 5.4523 5.8358 5.8358 6.0468 6.0468 6.1425 6.1425 6.4189 6.4189 6.6032 6.6032 10.8274 10.8274 11.2564 11.2564 11.8227 11.8227 12.2818 12.2818 12.7493 12.7493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3980 0.2570 ( 3578 PWs) bands (ev): -31.4073 -31.4073 -31.4039 -31.4039 -12.6856 -12.6856 -12.6729 -12.6729 -12.3244 -12.3244 -12.3208 -12.3208 -12.2795 -12.2795 -12.2611 -12.2611 3.7266 3.7266 4.0579 4.0579 4.2993 4.2993 4.3138 4.3138 4.4102 4.4102 5.4469 5.4469 5.4787 5.4787 5.8813 5.8813 6.0571 6.0571 6.2794 6.2794 6.4292 6.4292 6.5971 6.5971 9.4719 9.4719 10.4864 10.4864 11.9647 11.9647 12.7162 12.7162 12.9861 12.9861 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 =-0.5000-1.3980 0.5141 ( 3552 PWs) bands (ev): -31.4058 -31.4058 -31.4045 -31.4045 -12.6895 -12.6895 -12.6845 -12.6845 -12.3352 -12.3352 -12.3322 -12.3322 -12.2658 -12.2658 -12.2602 -12.2602 4.0627 4.0627 4.0861 4.0861 4.3589 4.3589 4.3671 4.3671 4.8863 4.8863 5.3616 5.3616 5.5960 5.5960 5.8005 5.8005 6.1578 6.1578 6.3116 6.3116 6.4914 6.4914 7.4919 7.4919 7.5793 7.5793 9.0629 9.0629 12.3802 12.3802 12.4599 12.4599 12.8086 12.8091 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 the Fermi energy is 9.7380 ev ! total energy = -320.57671281 Ry Harris-Foulkes estimate = -320.57671281 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -65.69707959 Ry hartree contribution = 58.53862417 Ry xc contribution = -87.76763049 Ry ewald contribution = -225.65039411 Ry smearing contrib. (-TS) = -0.00023279 Ry convergence has been achieved in 11 iterations Writing output data file CaAu.save init_run : 2.76s CPU 2.87s WALL ( 1 calls) electrons : 113.14s CPU 114.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.47s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 98.34s CPU 99.95s WALL ( 12 calls) sum_band : 13.56s CPU 13.72s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.16s CPU 1.19s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 1500 calls) cegterg : 95.34s CPU 96.62s WALL ( 720 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.03s WALL ( 720 calls) addusdens : 0.96s CPU 0.96s WALL ( 12 calls) Called by *egterg: h_psi : 59.70s CPU 60.54s WALL ( 4423 calls) s_psi : 3.00s CPU 2.99s WALL ( 4423 calls) g_psi : 0.10s CPU 0.11s WALL ( 3643 calls) cdiaghg : 27.36s CPU 27.67s WALL ( 4303 calls) cegterg:over : 2.51s CPU 2.57s WALL ( 3643 calls) cegterg:upda : 2.34s CPU 2.34s WALL ( 3643 calls) cegterg:last : 0.73s CPU 0.76s WALL ( 808 calls) cdiaghg:chol : 1.64s CPU 1.56s WALL ( 4303 calls) cdiaghg:inve : 1.01s CPU 1.00s WALL ( 4303 calls) cdiaghg:para : 1.64s CPU 1.64s WALL ( 8606 calls) Called by h_psi: h_psi:vloc : 52.75s CPU 53.60s WALL ( 4423 calls) h_psi:vnl : 6.80s CPU 6.81s WALL ( 4423 calls) add_vuspsi : 3.60s CPU 3.58s WALL ( 4423 calls) General routines calbec : 3.93s CPU 3.99s WALL ( 5143 calls) fft : 0.15s CPU 0.16s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 55.47s CPU 56.39s WALL ( 556204 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 17.44s CPU 17.76s WALL ( 556666 calls) PWSCF : 1m59.97s CPU 2m 3.45s WALL This run was terminated on: 13:30:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=