Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:38 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 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 50 33 10 1552 847 151 Max 51 34 12 1557 860 155 Sum 1813 1215 387 55919 30775 5511 bravais-lattice index = 14 lattice parameter (alat) = 11.4843 a.u. unit-cell volume = 730.0891 (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 = 274.0000 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)= 11.484273 celldm(2)= 1.000000 celldm(3)= 0.765811 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.777062 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.777062 0.629424 0.000000 ) a(3) = ( 0.000000 0.000000 0.765811 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.234559 -0.000000 ) b(2) = ( 0.000000 1.588753 -0.000000 ) b(3) = ( 0.000000 0.000000 1.305805 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( -0.3829056 ) 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 ) ( 0.3829056 ) 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 0.2611610), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.5223220), wk = 0.0111111 k( 4) = ( 0.0000000 0.2647922 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2647922 0.2611610), wk = 0.0222222 k( 6) = ( 0.0000000 0.2647922 0.5223220), wk = 0.0222222 k( 7) = ( 0.0000000 0.5295843 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.5295843 0.2611610), wk = 0.0222222 k( 9) = ( 0.0000000 0.5295843 0.5223220), wk = 0.0222222 k( 10) = ( 0.0000000 -0.7943765 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.7943765 0.2611610), wk = 0.0111111 k( 12) = ( 0.0000000 -0.7943765 0.5223220), wk = 0.0111111 k( 13) = ( 0.1666667 0.2057598 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.2057598 0.2611610), wk = 0.0222222 k( 15) = ( 0.1666667 0.2057598 0.5223220), wk = 0.0222222 k( 16) = ( 0.1666667 0.4705520 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.4705520 0.2611610), wk = 0.0222222 k( 18) = ( 0.1666667 0.4705520 0.5223220), wk = 0.0222222 k( 19) = ( 0.1666667 0.7353442 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.7353442 0.2611610), wk = 0.0222222 k( 21) = ( 0.1666667 0.7353442 0.5223220), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5886166 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5886166 0.2611610), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5886166 0.5223220), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3238245 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3238245 0.2611610), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3238245 0.5223220), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0590323 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0590323 0.2611610), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0590323 0.5223220), wk = 0.0222222 k( 31) = ( 0.3333333 0.4115197 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.4115197 0.2611610), wk = 0.0222222 k( 33) = ( 0.3333333 0.4115197 0.5223220), wk = 0.0222222 k( 34) = ( 0.3333333 0.6763118 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.6763118 0.2611610), wk = 0.0222222 k( 36) = ( 0.3333333 0.6763118 0.5223220), wk = 0.0222222 k( 37) = ( 0.3333333 0.9411040 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.9411040 0.2611610), wk = 0.0222222 k( 39) = ( 0.3333333 0.9411040 0.5223220), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3828568 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3828568 0.2611610), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3828568 0.5223220), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1180646 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1180646 0.2611610), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1180646 0.5223220), wk = 0.0222222 k( 46) = ( 0.3333333 0.1467275 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.1467275 0.2611610), wk = 0.0222222 k( 48) = ( 0.3333333 0.1467275 0.5223220), wk = 0.0222222 k( 49) = ( -0.5000000 -0.6172795 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.6172795 0.2611610), wk = 0.0111111 k( 51) = ( -0.5000000 -0.6172795 0.5223220), wk = 0.0111111 k( 52) = ( -0.5000000 -0.3524873 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.3524873 0.2611610), wk = 0.0222222 k( 54) = ( -0.5000000 -0.3524873 0.5223220), wk = 0.0222222 k( 55) = ( -0.5000000 -0.0876952 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 -0.0876952 0.2611610), wk = 0.0222222 k( 57) = ( -0.5000000 -0.0876952 0.5223220), wk = 0.0222222 k( 58) = ( -0.5000000 -1.4116560 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.4116560 0.2611610), wk = 0.0111111 k( 60) = ( -0.5000000 -1.4116560 0.5223220), 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: 55919 G-vectors FFT dimensions: ( 64, 64, 48) Smooth grid: 30775 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 228, 50) NL pseudopotentials 0.24 Mb ( 114, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1554) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 228, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 41.98950, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 6.0 total cpu time spent up to now is 28.4 secs total energy = -318.83539434 Ry Harris-Foulkes estimate = -318.84474318 Ry estimated scf accuracy < 0.02347309 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 3.8 total cpu time spent up to now is 37.0 secs total energy = -318.83806716 Ry Harris-Foulkes estimate = -318.84486152 Ry estimated scf accuracy < 0.01294021 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 3.1 total cpu time spent up to now is 45.0 secs total energy = -318.84139645 Ry Harris-Foulkes estimate = -318.84170568 Ry estimated scf accuracy < 0.00092714 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 5.9 total cpu time spent up to now is 56.7 secs total energy = -318.84164755 Ry Harris-Foulkes estimate = -318.84182430 Ry estimated scf accuracy < 0.00040736 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 2.2 total cpu time spent up to now is 64.0 secs total energy = -318.84171898 Ry Harris-Foulkes estimate = -318.84172770 Ry estimated scf accuracy < 0.00002136 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-08, avg # of iterations = 3.6 total cpu time spent up to now is 73.1 secs total energy = -318.84172840 Ry Harris-Foulkes estimate = -318.84172860 Ry estimated scf accuracy < 0.00000202 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.7 total cpu time spent up to now is 80.1 secs total energy = -318.84172852 Ry Harris-Foulkes estimate = -318.84172866 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 4.4 total cpu time spent up to now is 89.7 secs total energy = -318.84172875 Ry Harris-Foulkes estimate = -318.84172878 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 1.5 total cpu time spent up to now is 95.7 secs total energy = -318.84172874 Ry Harris-Foulkes estimate = -318.84172876 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-11, avg # of iterations = 3.8 total cpu time spent up to now is 104.3 secs total energy = -318.84172875 Ry Harris-Foulkes estimate = -318.84172876 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 110.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3897 PWs) bands (ev): -33.4742 -33.4742 -33.4627 -33.4627 -14.7448 -14.7448 -14.6917 -14.6917 -14.3852 -14.3852 -14.3456 -14.3456 -14.3129 -14.3129 -14.3105 -14.3105 2.3719 2.3719 2.7025 2.7025 2.7234 2.7234 2.8910 2.8910 2.9506 2.9506 3.3698 3.3698 3.6049 3.6049 3.6145 3.6145 3.7554 3.7554 3.9551 3.9551 4.0687 4.0687 6.6108 6.6108 7.9745 7.9745 9.5086 9.5086 9.5867 9.5867 10.3448 10.3448 10.5285 10.5521 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2612 ( 3865 PWs) bands (ev): -33.4729 -33.4729 -33.4636 -33.4636 -14.7410 -14.7410 -14.6981 -14.6981 -14.3803 -14.3803 -14.3442 -14.3442 -14.3215 -14.3215 -14.3145 -14.3145 2.6062 2.6062 2.6511 2.6511 2.9208 2.9208 2.9491 2.9491 2.9687 2.9687 3.3509 3.3509 3.5696 3.5696 3.5924 3.5924 3.7190 3.7190 3.9054 3.9054 4.1292 4.1292 6.6511 6.6511 8.0931 8.0931 8.1958 8.1958 9.7981 9.7981 10.2270 10.2270 10.2689 10.2689 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 0.3108 0.3108 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5223 ( 3835 PWs) bands (ev): -33.4698 -33.4698 -33.4662 -33.4662 -14.7299 -14.7299 -14.7136 -14.7136 -14.3660 -14.3660 -14.3465 -14.3465 -14.3335 -14.3335 -14.3245 -14.3245 2.6812 2.6812 2.8427 2.8427 2.9704 2.9704 2.9881 2.9881 3.3780 3.3780 3.4134 3.4134 3.5110 3.5110 3.5749 3.5749 3.8148 3.8148 3.9083 3.9083 4.2705 4.2705 5.4768 5.4768 8.1966 8.1966 8.6536 8.6536 9.3966 9.3966 9.4547 9.4547 10.0660 10.0660 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648-0.0000 ( 3855 PWs) bands (ev): -33.4727 -33.4727 -33.4626 -33.4626 -14.7447 -14.7447 -14.6989 -14.6989 -14.3813 -14.3813 -14.3535 -14.3535 -14.3217 -14.3217 -14.3141 -14.3141 2.5591 2.5591 2.7181 2.7181 2.7404 2.7404 2.9411 2.9411 3.0521 3.0521 3.3465 3.3465 3.5845 3.5845 3.6938 3.6938 3.7688 3.7688 3.9548 3.9548 4.0501 4.0501 6.6285 6.6285 8.0952 8.0952 9.3152 9.3152 9.4541 9.4541 9.6999 9.6999 10.3135 10.3135 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 0.2790 0.2790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2648 0.2612 ( 3861 PWs) bands (ev): -33.4716 -33.4716 -33.4634 -33.4634 -14.7415 -14.7415 -14.7046 -14.7046 -14.3776 -14.3776 -14.3512 -14.3512 -14.3296 -14.3296 -14.3179 -14.3179 2.6303 2.6303 2.7341 2.7341 2.9053 2.9053 2.9568 2.9568 3.1450 3.1450 3.3715 3.3715 3.5881 3.5881 3.6633 3.6633 3.7315 3.7315 3.9004 3.9004 4.1287 4.1287 6.6863 6.6863 7.9019 7.9019 8.6294 8.6294 9.4874 9.4874 9.7053 9.7053 10.1509 10.1510 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 0.2648 0.5223 ( 3835 PWs) bands (ev): -33.4688 -33.4688 -33.4657 -33.4657 -14.7320 -14.7320 -14.7179 -14.7179 -14.3668 -14.3668 -14.3494 -14.3494 -14.3408 -14.3408 -14.3280 -14.3280 2.6970 2.6970 2.8330 2.8330 2.9412 2.9412 2.9737 2.9737 3.3558 3.3558 3.4373 3.4373 3.6477 3.6477 3.7120 3.7120 3.8126 3.8126 3.8992 3.8992 4.4044 4.4044 5.6428 5.6428 8.0515 8.0515 8.7892 8.7892 9.2878 9.2878 9.6378 9.6378 9.7306 9.7306 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 0.9057 0.9057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5296-0.0000 ( 3853 PWs) bands (ev): -33.4694 -33.4694 -33.4630 -33.4630 -14.7438 -14.7438 -14.7160 -14.7160 -14.3767 -14.3767 -14.3636 -14.3636 -14.3420 -14.3420 -14.3195 -14.3195 2.7209 2.7209 2.7506 2.7506 2.7983 2.7983 2.9064 2.9064 3.2674 3.2674 3.4272 3.4272 3.7691 3.7691 3.8658 3.8658 3.8891 3.8891 4.0046 4.0046 4.0930 4.0930 6.6555 6.6555 7.8122 7.8122 8.5008 8.5008 9.1097 9.1097 9.3088 9.3088 10.3480 10.3480 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 0.5296 0.2612 ( 3848 PWs) bands (ev): -33.4687 -33.4687 -33.4635 -33.4635 -14.7419 -14.7419 -14.7194 -14.7194 -14.3774 -14.3774 -14.3581 -14.3581 -14.3477 -14.3477 -14.3228 -14.3228 2.6774 2.6774 2.7961 2.7961 2.8586 2.8586 2.9439 2.9439 3.2414 3.2414 3.5142 3.5142 3.7120 3.7120 3.7612 3.7612 3.8990 3.8990 4.0958 4.0958 4.3050 4.3050 6.7707 6.7707 7.7843 7.7843 8.3682 8.3682 8.8276 8.8276 9.3076 9.3076 9.9656 9.9656 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 0.5296 0.5223 ( 3846 PWs) bands (ev): -33.4669 -33.4669 -33.4649 -33.4649 -14.7363 -14.7363 -14.7277 -14.7277 -14.3738 -14.3738 -14.3615 -14.3615 -14.3453 -14.3453 -14.3319 -14.3319 2.7224 2.7224 2.8093 2.8093 2.8659 2.8659 2.9284 2.9284 3.3689 3.3689 3.4833 3.4833 3.7288 3.7288 3.7690 3.7690 3.9263 3.9263 4.0259 4.0259 5.0148 5.0148 6.1198 6.1198 7.9426 7.9426 8.6664 8.6664 8.7595 8.7595 9.0152 9.0152 9.5116 9.5116 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 = 0.0000-0.7944 0.0000 ( 3840 PWs) bands (ev): -33.4671 -33.4671 -33.4638 -33.4638 -14.7412 -14.7412 -14.7274 -14.7274 -14.3782 -14.3782 -14.3671 -14.3671 -14.3468 -14.3468 -14.3244 -14.3244 2.7553 2.7553 2.7573 2.7573 2.8405 2.8405 2.8776 2.8776 3.2354 3.2354 3.4224 3.4224 3.7964 3.7964 3.9484 3.9484 3.9611 3.9611 3.9847 3.9847 5.0668 5.0668 5.8955 5.8955 7.7895 7.7895 7.8681 7.8681 8.9611 8.9611 9.5099 9.5099 10.2464 10.2464 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 = 0.0000-0.7944 0.2612 ( 3848 PWs) bands (ev): -33.4667 -33.4667 -33.4640 -33.4640 -14.7405 -14.7405 -14.7292 -14.7292 -14.3805 -14.3805 -14.3641 -14.3641 -14.3486 -14.3486 -14.3268 -14.3268 2.6995 2.6995 2.8036 2.8036 2.8367 2.8367 2.9350 2.9350 3.2308 3.2308 3.5081 3.5081 3.7415 3.7415 3.7770 3.7770 3.9912 3.9912 4.1118 4.1118 5.1975 5.1975 6.2536 6.2536 7.6287 7.6287 8.0024 8.0024 8.7550 8.7550 9.1965 9.1965 9.9533 9.9533 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7944 0.5223 ( 3838 PWs) bands (ev): -33.4657 -33.4657 -33.4646 -33.4646 -14.7380 -14.7380 -14.7336 -14.7336 -14.3785 -14.3785 -14.3700 -14.3700 -14.3431 -14.3431 -14.3337 -14.3337 2.7310 2.7310 2.7893 2.7893 2.8364 2.8364 2.8987 2.8987 3.3759 3.3759 3.5021 3.5021 3.7278 3.7278 3.7527 3.7527 4.0224 4.0224 4.0933 4.0933 5.6991 5.6991 6.4802 6.4802 7.4573 7.4573 8.2850 8.2850 8.6745 8.6745 8.7598 8.7598 9.4758 9.4758 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 0.2058-0.0000 ( 3855 PWs) bands (ev): -33.4727 -33.4727 -33.4626 -33.4626 -14.7447 -14.7447 -14.6989 -14.6989 -14.3813 -14.3813 -14.3535 -14.3535 -14.3217 -14.3217 -14.3141 -14.3141 2.5591 2.5591 2.7181 2.7181 2.7404 2.7404 2.9411 2.9411 3.0521 3.0521 3.3465 3.3465 3.5845 3.5845 3.6938 3.6938 3.7688 3.7688 3.9548 3.9548 4.0501 4.0501 6.6285 6.6285 8.0952 8.0952 9.3152 9.3152 9.4541 9.4541 9.6999 9.6999 10.3135 10.3135 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 0.2790 0.2790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2058 0.2612 ( 3861 PWs) bands (ev): -33.4716 -33.4716 -33.4634 -33.4634 -14.7415 -14.7415 -14.7046 -14.7046 -14.3776 -14.3776 -14.3512 -14.3512 -14.3296 -14.3296 -14.3179 -14.3179 2.6303 2.6303 2.7341 2.7341 2.9053 2.9053 2.9568 2.9568 3.1450 3.1450 3.3715 3.3715 3.5881 3.5881 3.6633 3.6633 3.7315 3.7315 3.9004 3.9004 4.1287 4.1287 6.6863 6.6863 7.9019 7.9019 8.6294 8.6294 9.4874 9.4874 9.7053 9.7053 10.1510 10.1510 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 0.2058 0.5223 ( 3835 PWs) bands (ev): -33.4688 -33.4688 -33.4657 -33.4657 -14.7320 -14.7320 -14.7179 -14.7179 -14.3668 -14.3668 -14.3494 -14.3494 -14.3408 -14.3408 -14.3280 -14.3280 2.6970 2.6970 2.8330 2.8330 2.9412 2.9412 2.9737 2.9737 3.3558 3.3558 3.4373 3.4373 3.6477 3.6477 3.7120 3.7120 3.8126 3.8126 3.8992 3.8992 4.4044 4.4044 5.6428 5.6428 8.0515 8.0515 8.7892 8.7892 9.2878 9.2878 9.6378 9.6378 9.7306 9.7306 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 0.9057 0.9057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4706-0.0000 ( 3832 PWs) bands (ev): -33.4699 -33.4699 -33.4625 -33.4625 -14.7459 -14.7459 -14.7137 -14.7137 -14.3781 -14.3781 -14.3656 -14.3656 -14.3408 -14.3408 -14.3167 -14.3167 2.7129 2.7129 2.7458 2.7458 2.7847 2.7847 2.9096 2.9096 3.2722 3.2722 3.4287 3.4287 3.7479 3.7479 3.8715 3.8715 3.9055 3.9055 4.0026 4.0026 4.0161 4.0161 7.2677 7.2677 7.3850 7.3850 8.5430 8.5430 9.0670 9.0670 9.1556 9.1556 10.6244 10.6488 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 0.4706 0.2612 ( 3854 PWs) bands (ev): -33.4691 -33.4691 -33.4631 -33.4631 -14.7435 -14.7435 -14.7175 -14.7175 -14.3774 -14.3774 -14.3606 -14.3606 -14.3461 -14.3461 -14.3218 -14.3218 2.6722 2.6722 2.7914 2.7914 2.8574 2.8574 2.9477 2.9477 3.2402 3.2402 3.5221 3.5221 3.6934 3.6934 3.7586 3.7586 3.9007 3.9007 4.0860 4.0860 4.2427 4.2427 7.0939 7.0939 7.5732 7.5732 8.5743 8.5743 8.8760 8.8760 9.0208 9.0208 10.1666 10.1668 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 0.4706 0.5223 ( 3849 PWs) bands (ev): -33.4670 -33.4670 -33.4647 -33.4647 -14.7366 -14.7366 -14.7267 -14.7267 -14.3714 -14.3714 -14.3593 -14.3593 -14.3482 -14.3482 -14.3340 -14.3340 2.7194 2.7194 2.8086 2.8086 2.8671 2.8671 2.9366 2.9366 3.3654 3.3654 3.4789 3.4789 3.7345 3.7345 3.7684 3.7684 3.9266 3.9266 4.0278 4.0278 4.9242 4.9242 6.0366 6.0366 8.3070 8.3070 8.7035 8.7035 8.9038 8.9038 8.9784 8.9784 9.5401 9.5408 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 0.7353-0.0000 ( 3842 PWs) bands (ev): -33.4671 -33.4671 -33.4638 -33.4638 -14.7413 -14.7413 -14.7273 -14.7273 -14.3772 -14.3772 -14.3688 -14.3688 -14.3457 -14.3457 -14.3247 -14.3247 2.7548 2.7548 2.7576 2.7576 2.8418 2.8418 2.8776 2.8776 3.2354 3.2354 3.4215 3.4215 3.7938 3.7938 3.9341 3.9341 3.9698 3.9698 3.9876 3.9876 5.0369 5.0369 6.0852 6.0852 7.1258 7.1258 8.5020 8.5020 8.9470 8.9470 9.3478 9.3478 10.3491 10.3491 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 0.7353 0.2612 ( 3855 PWs) bands (ev): -33.4667 -33.4667 -33.4640 -33.4640 -14.7406 -14.7406 -14.7292 -14.7292 -14.3802 -14.3802 -14.3651 -14.3651 -14.3476 -14.3476 -14.3272 -14.3272 2.7001 2.7001 2.8056 2.8056 2.8324 2.8324 2.9365 2.9365 3.2301 3.2301 3.5131 3.5131 3.7360 3.7360 3.7746 3.7746 3.9914 3.9914 4.1129 4.1129 5.1765 5.1765 6.4548 6.4548 7.1665 7.1665 8.1992 8.1992 8.8892 8.8892 9.1984 9.1984 9.9003 9.9003 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7353 0.5223 ( 3852 PWs) bands (ev): -33.4657 -33.4657 -33.4647 -33.4647 -14.7380 -14.7380 -14.7337 -14.7337 -14.3805 -14.3805 -14.3665 -14.3665 -14.3463 -14.3463 -14.3322 -14.3322 2.7289 2.7289 2.7919 2.7919 2.8277 2.8277 2.9076 2.9076 3.3754 3.3754 3.5014 3.5014 3.7294 3.7294 3.7520 3.7520 4.0215 4.0215 4.0944 4.0944 5.6866 5.6866 6.5048 6.5048 7.5028 7.5028 8.2075 8.2075 8.5192 8.5192 8.8452 8.8452 9.4694 9.4694 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 = 0.1667-0.5886 0.0000 ( 3860 PWs) bands (ev): -33.4680 -33.4680 -33.4643 -33.4643 -14.7382 -14.7382 -14.7219 -14.7219 -14.3731 -14.3731 -14.3602 -14.3602 -14.3430 -14.3430 -14.3264 -14.3264 2.7353 2.7353 2.7613 2.7613 2.8239 2.8239 2.8998 2.8998 3.2586 3.2586 3.4205 3.4205 3.7927 3.7927 3.8539 3.8539 3.8764 3.8764 3.9870 3.9870 4.3362 4.3362 6.0805 6.0805 7.5098 7.5098 9.0193 9.0193 9.1746 9.1746 9.6274 9.6274 10.3448 10.3448 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 = 0.1667-0.5886 0.2612 ( 3848 PWs) bands (ev): -33.4676 -33.4676 -33.4645 -33.4645 -14.7376 -14.7376 -14.7245 -14.7245 -14.3766 -14.3766 -14.3575 -14.3575 -14.3462 -14.3462 -14.3259 -14.3259 2.6886 2.6886 2.8072 2.8072 2.8548 2.8548 2.9385 2.9385 3.2421 3.2421 3.5069 3.5069 3.7182 3.7182 3.7733 3.7733 3.8967 3.8967 4.0941 4.0941 4.5285 4.5285 6.2940 6.2940 7.7375 7.7375 8.1608 8.1608 9.2745 9.2745 9.3600 9.3600 9.8850 9.8850 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5886 0.5223 ( 3842 PWs) bands (ev): -33.4664 -33.4664 -33.4653 -33.4653 -14.7353 -14.7353 -14.7302 -14.7302 -14.3792 -14.3792 -14.3615 -14.3615 -14.3441 -14.3441 -14.3270 -14.3270 2.7274 2.7274 2.8094 2.8094 2.8561 2.8561 2.9237 2.9237 3.3732 3.3732 3.4898 3.4898 3.7232 3.7232 3.7664 3.7664 3.9246 3.9246 4.0234 4.0234 5.2510 5.2510 6.2918 6.2918 7.4709 7.4709 8.2045 8.2045 8.5147 8.5147 9.0627 9.0627 9.8217 9.8217 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 = 0.1667-0.3238 0.0000 ( 3861 PWs) bands (ev): -33.4715 -33.4715 -33.4638 -33.4638 -14.7394 -14.7394 -14.7046 -14.7046 -14.3738 -14.3738 -14.3522 -14.3522 -14.3263 -14.3263 -14.3196 -14.3196 2.6576 2.6576 2.7337 2.7337 2.7708 2.7708 2.9329 2.9329 3.1188 3.1188 3.3368 3.3368 3.5896 3.5896 3.6909 3.6909 3.7816 3.7816 3.9867 3.9867 4.0278 4.0278 5.8160 5.8160 8.7786 8.7786 9.1763 9.1763 9.3300 9.3300 9.9308 9.9308 10.3969 10.3969 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 = 0.1667-0.3238 0.2612 ( 3843 PWs) bands (ev): -33.4706 -33.4706 -33.4643 -33.4643 -14.7376 -14.7376 -14.7095 -14.7095 -14.3739 -14.3739 -14.3498 -14.3498 -14.3351 -14.3351 -14.3175 -14.3175 2.6463 2.6463 2.7754 2.7754 2.9074 2.9074 2.9481 2.9481 3.2225 3.2225 3.3936 3.3936 3.6170 3.6170 3.6772 3.6772 3.7577 3.7577 3.9202 3.9202 4.1016 4.1016 6.0950 6.0950 7.7495 7.7495 9.1790 9.1790 9.2699 9.2699 9.7476 9.7476 10.3410 10.3410 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 = 0.1667-0.3238 0.5223 ( 3844 PWs) bands (ev): -33.4685 -33.4685 -33.4661 -33.4661 -14.7317 -14.7317 -14.7210 -14.7210 -14.3713 -14.3713 -14.3563 -14.3563 -14.3348 -14.3348 -14.3212 -14.3212 2.7071 2.7071 2.8328 2.8328 2.9282 2.9282 2.9722 2.9722 3.3609 3.3609 3.4425 3.4425 3.6466 3.6466 3.7521 3.7521 3.8187 3.8187 3.9200 3.9200 4.5338 4.5338 5.8531 5.8531 7.1250 7.1250 8.2489 8.2489 9.5310 9.5310 9.9575 9.9575 9.9926 9.9926 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 = 0.1667-0.0590-0.0000 ( 3867 PWs) bands (ev): -33.4735 -33.4735 -33.4633 -33.4633 -14.7417 -14.7417 -14.6949 -14.6949 -14.3808 -14.3808 -14.3448 -14.3448 -14.3178 -14.3178 -14.3116 -14.3116 2.4754 2.4754 2.7124 2.7124 2.7393 2.7393 2.8931 2.8931 2.9456 2.9456 3.3635 3.3635 3.6006 3.6006 3.6197 3.6197 3.7611 3.7611 3.9622 3.9622 4.0533 4.0533 6.0437 6.0437 8.3953 8.3953 9.5116 9.5116 9.5416 9.5416 10.4044 10.4044 10.5879 10.5879 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 = 0.1667-0.0590 0.2612 ( 3850 PWs) bands (ev): -33.4724 -33.4724 -33.4641 -33.4641 -14.7389 -14.7389 -14.7010 -14.7010 -14.3777 -14.3777 -14.3435 -14.3435 -14.3272 -14.3272 -14.3121 -14.3121 2.6147 2.6147 2.7141 2.7141 2.9172 2.9172 2.9598 2.9598 3.0074 3.0074 3.3489 3.3489 3.5691 3.5691 3.6096 3.6096 3.7198 3.7198 3.9049 3.9049 4.1112 4.1112 6.3035 6.3035 7.6095 7.6095 8.9545 8.9545 9.5762 9.5762 10.3414 10.3414 10.4125 10.4125 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 = 0.1667-0.0590 0.5223 ( 3832 PWs) bands (ev): -33.4695 -33.4695 -33.4664 -33.4664 -14.7299 -14.7299 -14.7155 -14.7155 -14.3678 -14.3678 -14.3519 -14.3519 -14.3299 -14.3299 -14.3197 -14.3197 2.6888 2.6888 2.8416 2.8416 2.9676 2.9676 2.9823 2.9823 3.3815 3.3815 3.4051 3.4051 3.5561 3.5561 3.6204 3.6204 3.8169 3.8169 3.9087 3.9087 4.2949 4.2949 5.5873 5.5873 7.3908 7.3908 8.4973 8.4973 9.5157 9.5157 10.0001 10.0001 10.1767 10.1769 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 0.4115-0.0000 ( 3853 PWs) bands (ev): -33.4694 -33.4694 -33.4630 -33.4630 -14.7438 -14.7438 -14.7160 -14.7160 -14.3767 -14.3767 -14.3636 -14.3636 -14.3420 -14.3420 -14.3195 -14.3195 2.7209 2.7209 2.7506 2.7506 2.7983 2.7983 2.9064 2.9064 3.2674 3.2674 3.4272 3.4272 3.7691 3.7691 3.8658 3.8658 3.8891 3.8891 4.0046 4.0046 4.0930 4.0930 6.6555 6.6555 7.8122 7.8122 8.5008 8.5008 9.1097 9.1097 9.3088 9.3088 10.3479 10.3480 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 0.4115 0.2612 ( 3848 PWs) bands (ev): -33.4687 -33.4687 -33.4635 -33.4635 -14.7419 -14.7419 -14.7194 -14.7194 -14.3774 -14.3774 -14.3581 -14.3581 -14.3477 -14.3477 -14.3228 -14.3228 2.6774 2.6774 2.7961 2.7961 2.8586 2.8586 2.9439 2.9439 3.2414 3.2414 3.5142 3.5142 3.7120 3.7120 3.7612 3.7612 3.8990 3.8990 4.0958 4.0958 4.3050 4.3050 6.7707 6.7707 7.7843 7.7843 8.3682 8.3682 8.8276 8.8276 9.3076 9.3076 9.9656 9.9656 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 0.4115 0.5223 ( 3846 PWs) bands (ev): -33.4669 -33.4669 -33.4649 -33.4649 -14.7363 -14.7363 -14.7277 -14.7277 -14.3738 -14.3738 -14.3615 -14.3615 -14.3453 -14.3453 -14.3319 -14.3319 2.7224 2.7224 2.8093 2.8093 2.8659 2.8659 2.9284 2.9284 3.3689 3.3689 3.4833 3.4833 3.7288 3.7288 3.7690 3.7690 3.9263 3.9263 4.0259 4.0259 5.0148 5.0148 6.1198 6.1198 7.9426 7.9426 8.6664 8.6664 8.7595 8.7595 9.0152 9.0152 9.5116 9.5116 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 0.6763-0.0000 ( 3842 PWs) bands (ev): -33.4671 -33.4671 -33.4638 -33.4638 -14.7413 -14.7413 -14.7273 -14.7273 -14.3772 -14.3772 -14.3688 -14.3688 -14.3457 -14.3457 -14.3247 -14.3247 2.7548 2.7548 2.7576 2.7576 2.8418 2.8418 2.8776 2.8776 3.2354 3.2354 3.4215 3.4215 3.7938 3.7938 3.9341 3.9341 3.9698 3.9698 3.9876 3.9876 5.0369 5.0369 6.0852 6.0852 7.1258 7.1258 8.5020 8.5020 8.9470 8.9470 9.3478 9.3478 10.3491 10.3491 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 0.6763 0.2612 ( 3855 PWs) bands (ev): -33.4667 -33.4667 -33.4640 -33.4640 -14.7406 -14.7406 -14.7292 -14.7292 -14.3802 -14.3802 -14.3651 -14.3651 -14.3476 -14.3476 -14.3272 -14.3272 2.7001 2.7001 2.8056 2.8056 2.8324 2.8324 2.9365 2.9365 3.2301 3.2301 3.5131 3.5131 3.7360 3.7360 3.7746 3.7746 3.9914 3.9914 4.1129 4.1129 5.1765 5.1765 6.4548 6.4548 7.1665 7.1665 8.1992 8.1992 8.8892 8.8892 9.1984 9.1984 9.9003 9.9003 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6763 0.5223 ( 3852 PWs) bands (ev): -33.4657 -33.4657 -33.4647 -33.4647 -14.7380 -14.7380 -14.7337 -14.7337 -14.3805 -14.3805 -14.3665 -14.3665 -14.3463 -14.3463 -14.3322 -14.3322 2.7289 2.7289 2.7919 2.7919 2.8277 2.8277 2.9076 2.9076 3.3754 3.3754 3.5014 3.5014 3.7294 3.7294 3.7520 3.7520 4.0215 4.0215 4.0944 4.0944 5.6866 5.6866 6.5048 6.5048 7.5028 7.5028 8.2075 8.2075 8.5192 8.5192 8.8452 8.8452 9.4694 9.4694 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 = 0.3333 0.9411-0.0000 ( 3842 PWs) bands (ev): -33.4665 -33.4665 -33.4658 -33.4658 -14.7320 -14.7320 -14.7281 -14.7281 -14.3704 -14.3704 -14.3596 -14.3596 -14.3405 -14.3405 -14.3324 -14.3324 2.7419 2.7419 2.7673 2.7673 2.8357 2.8357 2.8965 2.8965 3.2545 3.2545 3.4160 3.4160 3.7946 3.7946 3.8498 3.8498 3.8756 3.8756 3.9783 3.9783 4.5277 4.5277 5.7808 5.7808 7.3372 7.3372 8.9819 8.9819 9.6221 9.6221 9.7739 9.7739 10.4210 10.4212 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 0.9411 0.2612 ( 3842 PWs) bands (ev): -33.4663 -33.4663 -33.4658 -33.4658 -14.7324 -14.7324 -14.7300 -14.7300 -14.3756 -14.3756 -14.3596 -14.3596 -14.3421 -14.3421 -14.3290 -14.3290 2.6948 2.6948 2.8150 2.8150 2.8484 2.8484 2.9369 2.9369 3.2419 3.2419 3.5063 3.5063 3.7125 3.7125 3.7796 3.7796 3.8962 3.8962 4.0892 4.0892 4.7107 4.7107 6.0234 6.0234 7.5739 7.5739 8.2445 8.2445 9.2585 9.2585 9.5699 9.5699 9.8699 9.8699 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 0.9411 0.5223 ( 3830 PWs) bands (ev): -33.4659 -33.4659 -33.4657 -33.4657 -14.7336 -14.7336 -14.7326 -14.7326 -14.3818 -14.3818 -14.3608 -14.3608 -14.3441 -14.3441 -14.3246 -14.3246 2.7292 2.7292 2.8097 2.8097 2.8477 2.8477 2.9262 2.9262 3.3743 3.3743 3.4920 3.4920 3.7219 3.7219 3.7642 3.7642 3.9236 3.9236 4.0227 4.0227 5.4197 5.4197 6.3551 6.3551 7.2763 7.2763 7.9533 7.9533 8.4200 8.4200 9.0295 9.0295 10.0350 10.0350 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 = 0.3333-0.3829 0.0000 ( 3857 PWs) bands (ev): -33.4698 -33.4698 -33.4655 -33.4655 -14.7311 -14.7311 -14.7131 -14.7131 -14.3613 -14.3613 -14.3520 -14.3520 -14.3369 -14.3369 -14.3230 -14.3230 2.7117 2.7117 2.7502 2.7502 2.8043 2.8043 2.9250 2.9250 3.2460 3.2460 3.3401 3.3401 3.5973 3.5973 3.6895 3.6895 3.8092 3.8092 3.9993 3.9993 4.1182 4.1182 5.0717 5.0717 9.0540 9.0540 9.1949 9.1950 9.3663 9.3663 10.2485 10.2485 10.5322 10.5777 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 = 0.3333-0.3829 0.2612 ( 3846 PWs) bands (ev): -33.4692 -33.4692 -33.4657 -33.4657 -14.7314 -14.7314 -14.7169 -14.7169 -14.3676 -14.3676 -14.3550 -14.3550 -14.3341 -14.3341 -14.3199 -14.3199 2.6634 2.6634 2.8007 2.8007 2.9047 2.9047 2.9435 2.9435 3.2679 3.2679 3.4203 3.4203 3.6289 3.6289 3.6963 3.6963 3.8310 3.8310 4.0520 4.0520 4.1073 4.1073 5.3948 5.3948 7.9503 7.9503 8.9131 8.9131 9.1797 9.1797 10.2505 10.2505 10.5243 10.5243 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 = 0.3333-0.3829 0.5223 ( 3843 PWs) bands (ev): -33.4679 -33.4679 -33.4666 -33.4666 -14.7304 -14.7304 -14.7249 -14.7249 -14.3746 -14.3746 -14.3613 -14.3613 -14.3294 -14.3294 -14.3168 -14.3168 2.7174 2.7174 2.8321 2.8321 2.9159 2.9159 2.9712 2.9712 3.3606 3.3606 3.4465 3.4465 3.6451 3.6451 3.7682 3.7682 3.8239 3.8239 3.9438 3.9438 4.8089 4.8089 6.1219 6.1219 6.4262 6.4262 7.6414 7.6414 9.5313 9.5313 10.0645 10.0646 10.6379 10.6379 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 = 0.3333-0.1181-0.0000 ( 3846 PWs) bands (ev): -33.4719 -33.4719 -33.4649 -33.4649 -14.7337 -14.7337 -14.7031 -14.7031 -14.3689 -14.3689 -14.3430 -14.3430 -14.3311 -14.3311 -14.3135 -14.3135 2.6551 2.6551 2.7316 2.7316 2.7820 2.7820 2.9355 2.9355 2.9688 2.9688 3.3510 3.3510 3.5942 3.5942 3.6323 3.6323 3.7890 3.7890 4.0023 4.0023 4.0240 4.0240 5.1485 5.1485 8.9465 8.9465 9.3837 9.3837 9.5900 9.5900 10.5102 10.5102 10.5396 10.5397 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 = 0.3333-0.1181 0.2612 ( 3850 PWs) bands (ev): -33.4710 -33.4710 -33.4654 -33.4654 -14.7332 -14.7332 -14.7084 -14.7084 -14.3705 -14.3705 -14.3481 -14.3481 -14.3301 -14.3301 -14.3122 -14.3122 2.6371 2.6371 2.7802 2.7802 2.9177 2.9177 2.9532 2.9532 3.1729 3.1729 3.3453 3.3453 3.5676 3.5676 3.6654 3.6654 3.7738 3.7738 3.9171 3.9171 4.0768 4.0768 5.4791 5.4791 7.7198 7.7198 8.9442 8.9442 9.6703 9.6703 10.6299 10.6299 10.6610 10.6610 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 = 0.3333-0.1181 0.5223 ( 3842 PWs) bands (ev): -33.4690 -33.4690 -33.4669 -33.4669 -14.7293 -14.7293 -14.7198 -14.7198 -14.3696 -14.3696 -14.3610 -14.3610 -14.3222 -14.3222 -14.3145 -14.3145 2.7038 2.7038 2.8395 2.8395 2.9616 2.9616 2.9720 2.9720 3.3800 3.3800 3.4009 3.4009 3.5806 3.5806 3.7214 3.7214 3.8340 3.8340 3.9250 3.9250 4.4544 4.4544 5.8800 5.8800 6.4426 6.4426 7.7509 7.7509 10.0520 10.0520 10.4458 10.4459 10.4685 10.4686 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 0.1467-0.0000 ( 3861 PWs) bands (ev): -33.4715 -33.4715 -33.4638 -33.4638 -14.7394 -14.7394 -14.7046 -14.7046 -14.3738 -14.3738 -14.3522 -14.3522 -14.3263 -14.3263 -14.3196 -14.3196 2.6576 2.6576 2.7337 2.7337 2.7708 2.7708 2.9329 2.9329 3.1188 3.1188 3.3368 3.3368 3.5896 3.5896 3.6909 3.6909 3.7816 3.7816 3.9867 3.9867 4.0278 4.0278 5.8160 5.8160 8.7786 8.7786 9.1763 9.1763 9.3300 9.3300 9.9308 9.9308 10.3969 10.3969 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 0.1467 0.2612 ( 3843 PWs) bands (ev): -33.4706 -33.4706 -33.4643 -33.4643 -14.7376 -14.7376 -14.7095 -14.7095 -14.3739 -14.3739 -14.3498 -14.3498 -14.3351 -14.3351 -14.3175 -14.3175 2.6463 2.6463 2.7754 2.7754 2.9074 2.9074 2.9481 2.9481 3.2225 3.2225 3.3936 3.3936 3.6170 3.6170 3.6772 3.6772 3.7577 3.7577 3.9202 3.9202 4.1016 4.1016 6.0950 6.0950 7.7495 7.7495 9.1790 9.1790 9.2699 9.2699 9.7476 9.7476 10.3410 10.3410 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 0.1467 0.5223 ( 3844 PWs) bands (ev): -33.4685 -33.4685 -33.4661 -33.4661 -14.7317 -14.7317 -14.7210 -14.7210 -14.3713 -14.3713 -14.3563 -14.3563 -14.3348 -14.3348 -14.3212 -14.3212 2.7071 2.7071 2.8328 2.8328 2.9282 2.9282 2.9722 2.9722 3.3609 3.3609 3.4425 3.4425 3.6466 3.6466 3.7521 3.7521 3.8187 3.8187 3.9200 3.9200 4.5338 4.5338 5.8531 5.8531 7.1250 7.1250 8.2489 8.2489 9.5310 9.5310 9.9575 9.9575 9.9926 9.9926 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 =-0.5000-0.6173 0.0000 ( 3840 PWs) bands (ev): -33.4671 -33.4671 -33.4638 -33.4638 -14.7412 -14.7412 -14.7274 -14.7274 -14.3782 -14.3782 -14.3671 -14.3671 -14.3468 -14.3468 -14.3244 -14.3244 2.7553 2.7553 2.7573 2.7573 2.8405 2.8405 2.8776 2.8776 3.2354 3.2354 3.4224 3.4224 3.7964 3.7964 3.9484 3.9484 3.9611 3.9611 3.9847 3.9847 5.0668 5.0668 5.8955 5.8955 7.7895 7.7895 7.8681 7.8681 8.9611 8.9611 9.5099 9.5099 10.2464 10.2464 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 =-0.5000-0.6173 0.2612 ( 3848 PWs) bands (ev): -33.4667 -33.4667 -33.4640 -33.4640 -14.7405 -14.7405 -14.7292 -14.7292 -14.3805 -14.3805 -14.3641 -14.3641 -14.3486 -14.3486 -14.3268 -14.3268 2.6995 2.6995 2.8036 2.8036 2.8367 2.8367 2.9350 2.9350 3.2308 3.2308 3.5081 3.5081 3.7415 3.7415 3.7770 3.7770 3.9912 3.9912 4.1118 4.1118 5.1975 5.1975 6.2536 6.2536 7.6287 7.6287 8.0024 8.0024 8.7550 8.7550 9.1965 9.1965 9.9533 9.9533 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6173 0.5223 ( 3838 PWs) bands (ev): -33.4657 -33.4657 -33.4646 -33.4646 -14.7380 -14.7380 -14.7336 -14.7336 -14.3785 -14.3785 -14.3700 -14.3700 -14.3431 -14.3431 -14.3337 -14.3337 2.7310 2.7310 2.7893 2.7893 2.8364 2.8364 2.8987 2.8987 3.3759 3.3759 3.5021 3.5021 3.7278 3.7278 3.7527 3.7527 4.0224 4.0224 4.0933 4.0933 5.6991 5.6991 6.4802 6.4802 7.4573 7.4573 8.2850 8.2850 8.6745 8.6745 8.7598 8.7598 9.4758 9.4758 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 =-0.5000-0.3525 0.0000 ( 3860 PWs) bands (ev): -33.4680 -33.4680 -33.4643 -33.4643 -14.7382 -14.7382 -14.7219 -14.7219 -14.3731 -14.3731 -14.3602 -14.3602 -14.3430 -14.3430 -14.3264 -14.3264 2.7353 2.7353 2.7613 2.7613 2.8239 2.8239 2.8998 2.8998 3.2586 3.2586 3.4205 3.4205 3.7927 3.7927 3.8539 3.8539 3.8764 3.8764 3.9870 3.9870 4.3362 4.3362 6.0805 6.0805 7.5098 7.5098 9.0193 9.0193 9.1746 9.1746 9.6274 9.6274 10.3448 10.3448 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 =-0.5000-0.3525 0.2612 ( 3848 PWs) bands (ev): -33.4676 -33.4676 -33.4645 -33.4645 -14.7376 -14.7376 -14.7245 -14.7245 -14.3766 -14.3766 -14.3575 -14.3575 -14.3462 -14.3462 -14.3259 -14.3259 2.6886 2.6886 2.8072 2.8072 2.8548 2.8548 2.9385 2.9385 3.2421 3.2421 3.5069 3.5069 3.7182 3.7182 3.7733 3.7733 3.8967 3.8967 4.0941 4.0941 4.5285 4.5285 6.2940 6.2940 7.7375 7.7375 8.1608 8.1608 9.2745 9.2745 9.3600 9.3600 9.8850 9.8850 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3525 0.5223 ( 3842 PWs) bands (ev): -33.4664 -33.4664 -33.4653 -33.4653 -14.7353 -14.7353 -14.7302 -14.7302 -14.3792 -14.3792 -14.3615 -14.3615 -14.3441 -14.3441 -14.3270 -14.3270 2.7274 2.7274 2.8094 2.8094 2.8561 2.8561 2.9237 2.9237 3.3732 3.3732 3.4898 3.4898 3.7232 3.7232 3.7664 3.7664 3.9246 3.9246 4.0234 4.0234 5.2510 5.2510 6.2918 6.2918 7.4709 7.4709 8.2045 8.2045 8.5147 8.5147 9.0627 9.0627 9.8216 9.8216 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 =-0.5000-0.0877 0.0000 ( 3857 PWs) bands (ev): -33.4698 -33.4698 -33.4655 -33.4655 -14.7311 -14.7311 -14.7131 -14.7131 -14.3613 -14.3613 -14.3520 -14.3520 -14.3369 -14.3369 -14.3230 -14.3230 2.7117 2.7117 2.7502 2.7502 2.8043 2.8043 2.9250 2.9250 3.2460 3.2460 3.3401 3.3401 3.5973 3.5973 3.6895 3.6895 3.8092 3.8092 3.9993 3.9993 4.1182 4.1182 5.0717 5.0717 9.0540 9.0540 9.1949 9.1949 9.3663 9.3663 10.2485 10.2485 10.5322 10.5322 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 =-0.5000-0.0877 0.2612 ( 3846 PWs) bands (ev): -33.4692 -33.4692 -33.4657 -33.4657 -14.7314 -14.7314 -14.7169 -14.7169 -14.3676 -14.3676 -14.3550 -14.3550 -14.3341 -14.3341 -14.3199 -14.3199 2.6634 2.6634 2.8007 2.8007 2.9047 2.9047 2.9435 2.9435 3.2679 3.2679 3.4203 3.4203 3.6289 3.6289 3.6963 3.6963 3.8310 3.8310 4.0520 4.0520 4.1073 4.1073 5.3948 5.3948 7.9503 7.9503 8.9131 8.9131 9.1797 9.1797 10.2505 10.2505 10.5243 10.5243 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 =-0.5000-0.0877 0.5223 ( 3843 PWs) bands (ev): -33.4679 -33.4679 -33.4666 -33.4666 -14.7304 -14.7304 -14.7249 -14.7249 -14.3746 -14.3746 -14.3613 -14.3613 -14.3294 -14.3294 -14.3168 -14.3168 2.7174 2.7174 2.8321 2.8321 2.9159 2.9159 2.9712 2.9712 3.3606 3.3606 3.4465 3.4465 3.6451 3.6451 3.7682 3.7682 3.8239 3.8239 3.9438 3.9438 4.8089 4.8089 6.1219 6.1219 6.4262 6.4262 7.6414 7.6414 9.5313 9.5313 10.0645 10.0645 10.6379 10.6379 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 =-0.5000-1.4117 0.0000 ( 3852 PWs) bands (ev): -33.4706 -33.4706 -33.4661 -33.4661 -14.7274 -14.7274 -14.7097 -14.7097 -14.3565 -14.3565 -14.3443 -14.3443 -14.3421 -14.3421 -14.3146 -14.3146 2.6990 2.6990 2.7412 2.7412 2.7972 2.7972 2.9305 2.9305 3.0992 3.0992 3.3449 3.3449 3.5908 3.5908 3.6411 3.6411 3.8228 3.8228 4.0035 4.0035 4.1418 4.1418 4.5888 4.5888 9.2147 9.2147 9.3385 9.3385 9.6128 9.6128 10.2963 10.2963 10.6002 10.6002 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 =-0.5000-1.4117 0.2612 ( 3862 PWs) bands (ev): -33.4700 -33.4700 -33.4664 -33.4664 -14.7284 -14.7284 -14.7140 -14.7140 -14.3613 -14.3613 -14.3581 -14.3581 -14.3281 -14.3281 -14.3136 -14.3136 2.6489 2.6489 2.7922 2.7922 2.9203 2.9203 2.9496 2.9496 3.2617 3.2617 3.3433 3.3433 3.5668 3.5668 3.6775 3.6775 3.8535 3.8535 4.0188 4.0188 4.0835 4.0835 4.9560 4.9560 7.9268 7.9268 8.6535 8.6535 9.7876 9.7876 10.8759 10.8759 10.9094 10.9096 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 =-0.5000-1.4117 0.5223 ( 3844 PWs) bands (ev): -33.4686 -33.4686 -33.4672 -33.4672 -14.7282 -14.7282 -14.7228 -14.7228 -14.3682 -14.3682 -14.3668 -14.3668 -14.3178 -14.3178 -14.3134 -14.3134 2.7115 2.7115 2.8385 2.8385 2.9586 2.9586 2.9671 2.9671 3.3763 3.3763 3.4011 3.4011 3.5917 3.5917 3.7409 3.7409 3.8414 3.8414 3.9404 3.9404 4.6656 4.6656 5.9489 5.9489 6.1142 6.1142 7.3415 7.3415 10.2312 10.2312 10.6764 10.6764 10.7044 10.7044 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 8.0823 ev ! total energy = -318.84172875 Ry Harris-Foulkes estimate = -318.84172876 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.19654458 Ry hartree contribution = 78.35181470 Ry xc contribution = -68.77325270 Ry ewald contribution = -219.22367496 Ry smearing contrib. (-TS) = -0.00007122 Ry convergence has been achieved in 11 iterations Writing output data file CaAg.save init_run : 2.92s CPU 3.03s WALL ( 1 calls) electrons : 104.12s CPU 105.45s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.73s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 89.02s CPU 90.19s WALL ( 12 calls) sum_band : 14.18s CPU 14.29s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 0.86s CPU 0.87s WALL ( 12 calls) mix_rho : 0.03s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 1500 calls) cegterg : 85.85s CPU 86.73s WALL ( 720 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.03s WALL ( 720 calls) addusdens : 0.52s CPU 0.53s WALL ( 12 calls) Called by *egterg: h_psi : 58.96s CPU 59.62s WALL ( 3622 calls) s_psi : 2.63s CPU 2.63s WALL ( 3622 calls) g_psi : 0.06s CPU 0.09s WALL ( 2842 calls) cdiaghg : 20.28s CPU 20.38s WALL ( 3502 calls) cegterg:over : 2.07s CPU 2.06s WALL ( 2842 calls) cegterg:upda : 1.69s CPU 1.84s WALL ( 2842 calls) cegterg:last : 0.62s CPU 0.63s WALL ( 760 calls) cdiaghg:chol : 1.19s CPU 1.17s WALL ( 3502 calls) cdiaghg:inve : 0.66s CPU 0.72s WALL ( 3502 calls) cdiaghg:para : 1.04s CPU 1.17s WALL ( 7004 calls) Called by h_psi: h_psi:vloc : 52.76s CPU 53.39s WALL ( 3622 calls) h_psi:vnl : 6.10s CPU 6.12s WALL ( 3622 calls) add_vuspsi : 3.15s CPU 3.12s WALL ( 3622 calls) General routines calbec : 3.70s CPU 3.79s WALL ( 4342 calls) fft : 0.11s CPU 0.12s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 57.81s CPU 58.63s WALL ( 490988 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 16.26s CPU 16.70s WALL ( 491450 calls) PWSCF : 1m51.18s CPU 1m54.44s WALL This run was terminated on: 18:18:32 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=