Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 19 6 1498 432 93 Max 43 20 7 1500 455 98 Sum 1535 687 251 53963 16073 3467 bravais-lattice index = 14 lattice parameter (alat) = 11.3473 a.u. unit-cell volume = 848.7253 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 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)= 11.347338 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.105404 celldm(5)= -0.105404 celldm(6)= -0.789192 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.789192 0.614146 0.000000 ) a(3) = ( -0.105404 -0.307073 0.945831 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.285024 0.528636 ) b(2) = ( 0.000000 1.628277 0.528636 ) b(3) = ( 0.000000 0.000000 1.057271 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.1054038 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3070730 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.1054038 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3070730 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 70 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2643178), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5286357), wk = 0.0069444 k( 4) = ( 0.0000000 0.2713796 0.0881059), wk = 0.0138889 k( 5) = ( 0.0000000 0.2713796 0.3524238), wk = 0.0138889 k( 6) = ( 0.0000000 0.2713796 -0.4405297), wk = 0.0138889 k( 7) = ( 0.0000000 0.2713796 -0.1762119), wk = 0.0138889 k( 8) = ( 0.0000000 0.5427591 0.1762119), wk = 0.0138889 k( 9) = ( 0.0000000 0.5427591 0.4405297), wk = 0.0138889 k( 10) = ( 0.0000000 0.5427591 -0.3524238), wk = 0.0138889 k( 11) = ( 0.0000000 0.5427591 -0.0881059), wk = 0.0138889 k( 12) = ( 0.0000000 -0.8141387 -0.2643178), wk = 0.0138889 k( 13) = ( 0.0000000 -0.8141387 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.2141707 0.0881059), wk = 0.0138889 k( 15) = ( 0.1666667 0.2141707 0.3524238), wk = 0.0138889 k( 16) = ( 0.1666667 0.2141707 -0.4405297), wk = 0.0138889 k( 17) = ( 0.1666667 0.2141707 -0.1762119), wk = 0.0138889 k( 18) = ( 0.1666667 0.4855503 0.1762119), wk = 0.0138889 k( 19) = ( 0.1666667 0.4855503 0.4405297), wk = 0.0138889 k( 20) = ( 0.1666667 0.4855503 -0.3524238), wk = 0.0138889 k( 21) = ( 0.1666667 0.4855503 -0.0881059), wk = 0.0138889 k( 22) = ( 0.1666667 0.7569299 0.2643178), wk = 0.0277778 k( 23) = ( 0.1666667 0.7569299 0.5286357), wk = 0.0138889 k( 24) = ( 0.1666667 0.7569299 -0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5999680 -0.1762119), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5999680 0.0881059), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5999680 -0.7048476), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5999680 -0.4405297), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3285884 -0.0881059), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3285884 0.1762119), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3285884 -0.6167416), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3285884 -0.3524238), wk = 0.0138889 k( 33) = ( 0.1666667 -0.0572089 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.0572089 0.2643178), wk = 0.0277778 k( 35) = ( 0.1666667 -0.0572089 -0.5286357), wk = 0.0138889 k( 36) = ( 0.3333333 0.4283414 0.1762119), wk = 0.0138889 k( 37) = ( 0.3333333 0.4283414 0.4405297), wk = 0.0138889 k( 38) = ( 0.3333333 0.4283414 -0.3524238), wk = 0.0138889 k( 39) = ( 0.3333333 0.4283414 -0.0881059), wk = 0.0138889 k( 40) = ( 0.3333333 0.6997210 0.2643178), wk = 0.0277778 k( 41) = ( 0.3333333 0.6997210 0.5286357), wk = 0.0138889 k( 42) = ( 0.3333333 0.6997210 -0.0000000), wk = 0.0138889 k( 43) = ( 0.3333333 0.9711006 0.3524238), wk = 0.0138889 k( 44) = ( 0.3333333 0.9711006 0.6167416), wk = 0.0138889 k( 45) = ( 0.3333333 0.9711006 -0.1762119), wk = 0.0138889 k( 46) = ( 0.3333333 0.9711006 0.0881059), wk = 0.0138889 k( 47) = ( 0.3333333 -0.3857973 -0.0881059), wk = 0.0138889 k( 48) = ( 0.3333333 -0.3857973 0.1762119), wk = 0.0138889 k( 49) = ( 0.3333333 -0.3857973 -0.6167416), wk = 0.0138889 k( 50) = ( 0.3333333 -0.3857973 -0.3524238), wk = 0.0138889 k( 51) = ( 0.3333333 -0.1144177 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.1144177 0.2643178), wk = 0.0277778 k( 53) = ( 0.3333333 -0.1144177 -0.5286357), wk = 0.0138889 k( 54) = ( 0.3333333 0.1569619 0.0881059), wk = 0.0138889 k( 55) = ( 0.3333333 0.1569619 0.3524238), wk = 0.0138889 k( 56) = ( 0.3333333 0.1569619 -0.4405297), wk = 0.0138889 k( 57) = ( 0.3333333 0.1569619 -0.1762119), wk = 0.0138889 k( 58) = ( -0.5000000 -0.6425121 -0.2643178), wk = 0.0138889 k( 59) = ( -0.5000000 -0.6425121 0.0000000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.3711326 -0.1762119), wk = 0.0138889 k( 61) = ( -0.5000000 -0.3711326 0.0881059), wk = 0.0138889 k( 62) = ( -0.5000000 -0.3711326 -0.7048476), wk = 0.0138889 k( 63) = ( -0.5000000 -0.3711326 -0.4405297), wk = 0.0138889 k( 64) = ( -0.5000000 -0.0997530 -0.0881059), wk = 0.0138889 k( 65) = ( -0.5000000 -0.0997530 0.1762119), wk = 0.0138889 k( 66) = ( -0.5000000 -0.0997530 -0.6167416), wk = 0.0138889 k( 67) = ( -0.5000000 -0.0997530 -0.3524238), wk = 0.0138889 k( 68) = ( -0.5000000 -1.4566509 -0.5286357), wk = 0.0069444 k( 69) = ( -0.5000000 -1.4566509 -0.2643178), wk = 0.0138889 k( 70) = ( -0.5000000 -1.4566509 -1.0572714), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 15) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0138889 k( 18) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 22) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 35) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0138889 k( 38) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 39) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0138889 k( 40) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0277778 k( 41) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 42) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 53) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 58) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 59) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 61) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 62) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 63) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 64) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 65) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 66) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 53963 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16073 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 124, 28) NL pseudopotentials 0.13 Mb ( 62, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1500) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 124, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.12 Mb ( 136, 2, 28) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 19.99766, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 18.6 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 4.3 total cpu time spent up to now is 11.5 secs total energy = -79.55273499 Ry Harris-Foulkes estimate = -79.55840304 Ry estimated scf accuracy < 0.01835883 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-05, avg # of iterations = 2.1 total cpu time spent up to now is 15.0 secs total energy = -79.55380184 Ry Harris-Foulkes estimate = -79.55748493 Ry estimated scf accuracy < 0.00689943 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 2.2 total cpu time spent up to now is 18.6 secs total energy = -79.55571410 Ry Harris-Foulkes estimate = -79.55618169 Ry estimated scf accuracy < 0.00125424 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 2.9 total cpu time spent up to now is 22.0 secs total energy = -79.55590992 Ry Harris-Foulkes estimate = -79.55591452 Ry estimated scf accuracy < 0.00001360 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-08, avg # of iterations = 4.2 total cpu time spent up to now is 27.1 secs total energy = -79.55592544 Ry Harris-Foulkes estimate = -79.55593420 Ry estimated scf accuracy < 0.00002421 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-08, avg # of iterations = 2.3 total cpu time spent up to now is 30.5 secs total energy = -79.55592853 Ry Harris-Foulkes estimate = -79.55592952 Ry estimated scf accuracy < 0.00000175 Ry iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-09, avg # of iterations = 2.9 total cpu time spent up to now is 34.3 secs total energy = -79.55592914 Ry Harris-Foulkes estimate = -79.55592924 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2007 PWs) bands (ev): -6.7331 -6.7331 -3.1259 -3.1259 -2.0034 -2.0034 -1.9584 -1.9584 0.9414 0.9414 4.1925 4.1925 4.9148 4.9148 5.2040 5.2040 5.3918 5.3918 5.4834 5.4834 5.4961 5.4961 6.2199 6.2199 8.8876 8.8876 8.9810 8.9810 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2643 ( 2018 PWs) bands (ev): -6.5197 -6.5197 -4.0277 -4.0277 -1.9118 -1.9118 -1.6233 -1.6233 1.9333 1.9333 3.2609 3.2609 4.3180 4.3180 4.7002 4.7002 5.4617 5.4617 6.1674 6.1674 6.3346 6.3346 6.8752 6.8752 8.8787 8.8787 9.1043 9.1043 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 0.1421 0.1421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5286 ( 2010 PWs) bands (ev): -6.1883 -6.1883 -4.7767 -4.7767 -1.8391 -1.8391 -1.4806 -1.4806 2.7450 2.7450 3.4820 3.4820 3.7495 3.7495 4.1508 4.1508 5.4679 5.4679 6.2343 6.2343 6.7830 6.7830 8.1230 8.1230 8.5404 8.5404 9.3352 9.3352 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2714 0.0881 ( 2008 PWs) bands (ev): -6.4052 -6.4052 -3.1774 -3.1774 -2.0251 -2.0251 -1.5569 -1.5569 1.4532 1.4532 2.5438 2.5438 3.1941 3.1941 3.5057 3.5057 4.3044 4.3044 6.4653 6.4653 6.6783 6.6783 8.4979 8.4979 8.8860 8.8860 9.8380 9.8381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2714 0.3524 ( 2003 PWs) bands (ev): -6.0743 -6.0743 -4.1411 -4.1411 -2.1946 -2.1946 -1.1119 -1.1119 1.8072 1.8072 2.9687 2.9687 3.1776 3.1776 3.7284 3.7284 4.6230 4.6230 6.2474 6.2474 7.3882 7.3882 8.0651 8.0651 8.3365 8.3365 8.9176 8.9176 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2714-0.4405 ( 2002 PWs) bands (ev): -5.9413 -5.9413 -4.4069 -4.4069 -2.1915 -2.1915 -1.0638 -1.0638 1.7697 1.7697 2.8942 2.8942 3.4039 3.4039 3.8781 3.8781 5.0780 5.0780 6.2841 6.2841 6.7087 6.7087 7.8736 7.8736 8.4518 8.4518 8.9452 8.9452 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 0.8720 0.8720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2714-0.1762 ( 2018 PWs) bands (ev): -6.3317 -6.3317 -3.4461 -3.4461 -2.1431 -2.1431 -1.3476 -1.3476 1.6867 1.6867 2.4860 2.4860 3.1767 3.1767 3.7718 3.7718 4.1036 4.1036 6.3800 6.3800 7.0260 7.0260 8.5017 8.5017 8.7684 8.7684 9.4032 9.4033 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 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5428 0.1762 ( 2017 PWs) bands (ev): -5.4306 -5.4306 -2.9901 -2.9901 -2.1070 -2.1070 -1.9463 -1.9463 1.3149 1.3149 1.4446 1.4446 2.1393 2.1393 3.1534 3.1534 4.4623 4.4623 6.4239 6.4239 6.5091 6.5091 7.1889 7.1889 8.2797 8.2797 8.9166 8.9166 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5428 0.4405 ( 2013 PWs) bands (ev): -5.0376 -5.0376 -3.6516 -3.6516 -2.4077 -2.4077 -2.0689 -2.0689 1.2101 1.2101 2.4422 2.4422 3.0460 3.0460 3.5344 3.5344 4.4420 4.4420 5.0468 5.0468 6.9442 6.9442 7.3215 7.3215 7.6277 7.6277 8.8146 8.8146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5428-0.3524 ( 2018 PWs) bands (ev): -5.1723 -5.1723 -3.4299 -3.4299 -2.3576 -2.3576 -2.0454 -2.0454 1.2280 1.2280 2.2713 2.2713 2.5919 2.5919 3.5829 3.5829 4.4125 4.4125 5.3470 5.3470 6.7858 6.7858 7.2683 7.2683 7.8460 7.8460 9.1724 9.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5428-0.0881 ( 2019 PWs) bands (ev): -5.5041 -5.5041 -2.8890 -2.8890 -1.9879 -1.9879 -1.8445 -1.8445 1.0886 1.0886 1.4587 1.4587 1.8897 1.8897 2.9498 2.9498 4.7027 4.7027 6.3263 6.3263 6.6219 6.6219 7.3676 7.3676 8.1146 8.1146 9.3949 9.3949 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 0.2343 0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8141-0.2643 ( 2010 PWs) bands (ev): -3.8706 -3.8706 -3.8659 -3.8659 -2.4313 -2.4313 -2.4243 -2.4243 0.8883 0.8883 0.8946 0.8946 3.6995 3.6995 3.7009 3.7009 4.9657 4.9657 4.9662 4.9662 5.6130 5.6130 5.6141 5.6141 8.8105 8.8105 8.8119 8.8119 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8141 0.0000 ( 2018 PWs) bands (ev): -4.0679 -4.0679 -3.5624 -3.5624 -2.6220 -2.6220 -2.4085 -2.4085 0.7237 0.7237 1.9657 1.9657 2.0478 2.0478 4.2340 4.2340 4.6041 4.6041 5.0784 5.0784 5.7402 5.7402 6.6396 6.6396 8.2654 8.2654 8.9302 8.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2142 0.0881 ( 2008 PWs) bands (ev): -6.4052 -6.4052 -3.1774 -3.1774 -2.0251 -2.0251 -1.5569 -1.5569 1.4532 1.4532 2.5438 2.5438 3.1941 3.1941 3.5057 3.5057 4.3044 4.3044 6.4653 6.4653 6.6783 6.6783 8.4979 8.4979 8.8860 8.8860 9.8380 9.8381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2142 0.3524 ( 2003 PWs) bands (ev): -6.0743 -6.0743 -4.1411 -4.1411 -2.1946 -2.1946 -1.1119 -1.1119 1.8072 1.8072 2.9687 2.9687 3.1776 3.1776 3.7284 3.7284 4.6230 4.6230 6.2474 6.2474 7.3882 7.3882 8.0651 8.0651 8.3365 8.3365 8.9176 8.9176 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2142-0.4405 ( 2002 PWs) bands (ev): -5.9413 -5.9413 -4.4069 -4.4069 -2.1915 -2.1915 -1.0638 -1.0638 1.7697 1.7697 2.8942 2.8942 3.4039 3.4039 3.8781 3.8781 5.0780 5.0780 6.2841 6.2841 6.7087 6.7087 7.8736 7.8736 8.4518 8.4518 8.9452 8.9452 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 0.8720 0.8720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2142-0.1762 ( 2018 PWs) bands (ev): -6.3317 -6.3317 -3.4461 -3.4461 -2.1431 -2.1431 -1.3476 -1.3476 1.6867 1.6867 2.4860 2.4860 3.1767 3.1767 3.7718 3.7718 4.1036 4.1036 6.3800 6.3800 7.0260 7.0260 8.5017 8.5017 8.7684 8.7684 9.4032 9.4032 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 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4856 0.1762 ( 2014 PWs) bands (ev): -5.5287 -5.5287 -2.8621 -2.8621 -1.9641 -1.9641 -1.7675 -1.7675 0.9690 0.9690 1.5851 1.5851 1.6996 1.6996 2.8859 2.8859 4.8124 4.8124 6.2957 6.2957 6.5643 6.5643 7.5530 7.5530 7.9844 7.9844 9.8441 9.8441 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 0.7432 0.7432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4856 0.4405 ( 2017 PWs) bands (ev): -5.1535 -5.1535 -3.6638 -3.6638 -2.2128 -2.2128 -1.7423 -1.7423 0.9715 0.9715 1.7729 1.7729 3.0593 3.0593 3.9442 3.9442 4.2788 4.2788 4.9673 4.9673 6.9066 6.9066 7.2650 7.2650 7.9763 7.9763 8.6102 8.6102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4856-0.3524 ( 2015 PWs) bands (ev): -5.2803 -5.2803 -3.4287 -3.4287 -2.1621 -2.1621 -1.7490 -1.7490 0.9866 0.9866 1.7403 1.7403 2.4719 2.4719 3.9743 3.9743 4.1852 4.1852 5.4532 5.4532 6.7135 6.7135 7.2095 7.2095 7.9739 7.9739 9.4285 9.4286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4856-0.0881 ( 2024 PWs) bands (ev): -5.6002 -5.6002 -2.6752 -2.6752 -1.8425 -1.8425 -1.7741 -1.7741 0.8167 0.8167 1.5375 1.5375 1.6773 1.6773 2.4349 2.4349 5.1368 5.1368 6.1719 6.1719 6.8490 6.8490 7.2867 7.2867 8.6167 8.6167 9.7569 9.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7569 0.2643 ( 2019 PWs) bands (ev): -4.0435 -4.0435 -3.6183 -3.6183 -2.5667 -2.5667 -2.4156 -2.4156 0.7311 0.7311 1.5050 1.5050 2.5946 2.5946 4.1851 4.1851 4.6511 4.6511 5.0865 5.0865 5.6656 5.6656 6.4130 6.4130 8.3942 8.3942 8.9004 8.9004 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7569 0.5286 ( 2006 PWs) bands (ev): -3.8388 -3.8388 -3.7626 -3.7626 -2.6369 -2.6369 -2.5810 -2.5810 1.4725 1.4725 2.0204 2.0204 2.0901 2.0901 2.7616 2.7616 5.1424 5.1424 5.3276 5.3276 6.0541 6.0541 6.3238 6.3238 8.5178 8.5178 8.8702 8.8702 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 0.2688 0.2688 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7569-0.0000 ( 2029 PWs) bands (ev): -4.2339 -4.2339 -3.2425 -3.2425 -2.6071 -2.6071 -2.5284 -2.5284 0.6437 0.6437 1.8991 1.8991 2.0231 2.0231 3.8142 3.8142 4.3056 4.3056 6.0094 6.0094 6.2975 6.2975 6.8074 6.8074 7.7375 7.7375 9.2969 9.2969 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 0.7180 0.7180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6000-0.1762 ( 2018 PWs) bands (ev): -5.1739 -5.1739 -3.4241 -3.4241 -2.3572 -2.3572 -2.0495 -2.0495 1.2234 1.2234 2.2685 2.2685 2.5948 2.5948 3.5841 3.5841 4.4152 4.4152 5.3519 5.3519 6.7852 6.7852 7.2660 7.2660 7.8466 7.8466 9.1713 9.1713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6000 0.0881 ( 2011 PWs) bands (ev): -5.2549 -5.2549 -3.4219 -3.4219 -2.1994 -2.1994 -1.8566 -1.8566 1.0476 1.0476 1.8920 1.8920 2.4966 2.4966 3.8289 3.8289 4.2862 4.2862 5.4371 5.4371 6.7210 6.7210 7.2898 7.2898 7.8889 7.8889 9.4060 9.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6000-0.7048 ( 2014 PWs) bands (ev): -4.8787 -4.8787 -3.5018 -3.5018 -2.9382 -2.9382 -2.2617 -2.2617 1.6573 1.6573 2.7830 2.7830 3.1473 3.1473 3.5037 3.5037 4.5893 4.5893 5.0100 5.0100 6.5975 6.5975 7.0713 7.0713 7.7462 7.7462 9.0054 9.0054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6000-0.4405 ( 2011 PWs) bands (ev): -4.7113 -4.7113 -3.6330 -3.6330 -3.0974 -3.0974 -2.3113 -2.3113 1.7804 1.7804 2.9191 2.9191 3.2505 3.2505 3.8400 3.8400 4.2346 4.2346 5.2635 5.2635 6.4039 6.4039 7.1134 7.1134 7.3894 7.3894 9.1860 9.1860 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3286-0.0881 ( 2007 PWs) bands (ev): -6.2172 -6.2172 -3.7916 -3.7916 -2.1902 -2.1902 -1.2031 -1.2031 1.8211 1.8211 2.7052 2.7052 3.1050 3.1050 3.8007 3.8007 4.2431 4.2431 6.2656 6.2656 7.4830 7.4830 8.2085 8.2085 8.6893 8.6893 8.9335 8.9335 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 0.9635 0.9635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3286 0.1762 ( 2010 PWs) bands (ev): -6.1389 -6.1389 -3.8360 -3.8360 -2.6497 -2.6497 -0.8419 -0.8419 2.0904 2.0904 2.6179 2.6179 2.9677 2.9677 3.9266 3.9266 4.3833 4.3833 6.4452 6.4452 7.3859 7.3859 8.1329 8.1329 8.5733 8.5733 9.0394 9.0394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3286-0.6167 ( 2003 PWs) bands (ev): -5.7065 -5.7065 -4.3837 -4.3837 -3.2903 -3.2903 -0.4143 -0.4143 2.3202 2.3202 2.5074 2.5074 3.6836 3.6836 4.3678 4.3678 5.3243 5.3243 6.1259 6.1259 6.6882 6.6882 7.8450 7.8450 8.3361 8.3361 9.1201 9.1201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3286-0.3524 ( 2011 PWs) bands (ev): -5.8585 -5.8585 -4.1587 -4.1587 -3.2100 -3.2100 -0.4735 -0.4735 2.4098 2.4098 2.5501 2.5501 3.2163 3.2163 4.2209 4.2209 4.9390 4.9390 6.3616 6.3616 7.2245 7.2245 7.9071 7.9071 8.1687 8.1687 9.1342 9.1342 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 0.0223 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0572-0.0000 ( 2020 PWs) bands (ev): -6.6351 -6.6351 -3.6281 -3.6281 -1.9524 -1.9524 -1.7454 -1.7454 1.4195 1.4195 3.6143 3.6143 4.5514 4.5514 4.9393 4.9393 5.4476 5.4476 5.8655 5.8655 6.1701 6.1701 6.4165 6.4165 8.8295 8.8295 8.9869 8.9869 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0572 0.2643 ( 2011 PWs) bands (ev): -6.4147 -6.4147 -4.0825 -4.0825 -2.8494 -2.8494 -0.6384 -0.6384 2.1170 2.1170 2.9063 2.9063 4.0940 4.0940 4.8918 4.8918 5.7824 5.7824 6.2371 6.2371 6.5367 6.5367 7.0191 7.0191 8.8632 8.8632 8.9786 8.9786 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 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0572-0.5286 ( 1994 PWs) bands (ev): -6.0632 -6.0632 -4.7613 -4.7613 -2.9662 -2.9662 -0.2796 -0.2796 2.2878 2.2878 3.6015 3.6015 3.8995 3.8995 4.1551 4.1551 5.8598 5.8598 6.5515 6.5515 6.7695 6.7695 8.1897 8.1897 8.5563 8.5563 9.1862 9.1862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4283 0.1762 ( 2017 PWs) bands (ev): -5.4306 -5.4306 -2.9901 -2.9901 -2.1070 -2.1070 -1.9463 -1.9463 1.3149 1.3149 1.4446 1.4446 2.1393 2.1393 3.1534 3.1534 4.4623 4.4623 6.4239 6.4239 6.5091 6.5091 7.1889 7.1889 8.2797 8.2797 8.9166 8.9166 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4283 0.4405 ( 2013 PWs) bands (ev): -5.0376 -5.0376 -3.6516 -3.6516 -2.4077 -2.4077 -2.0689 -2.0689 1.2101 1.2101 2.4422 2.4422 3.0460 3.0460 3.5344 3.5344 4.4420 4.4420 5.0468 5.0468 6.9442 6.9442 7.3215 7.3215 7.6277 7.6277 8.8146 8.8146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4283-0.3524 ( 2018 PWs) bands (ev): -5.1723 -5.1723 -3.4299 -3.4299 -2.3576 -2.3576 -2.0454 -2.0454 1.2280 1.2280 2.2713 2.2713 2.5919 2.5919 3.5829 3.5829 4.4125 4.4125 5.3470 5.3470 6.7858 6.7858 7.2683 7.2683 7.8460 7.8460 9.1724 9.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4283-0.0881 ( 2019 PWs) bands (ev): -5.5041 -5.5041 -2.8890 -2.8890 -1.9879 -1.9879 -1.8445 -1.8445 1.0886 1.0886 1.4587 1.4587 1.8897 1.8897 2.9498 2.9498 4.7027 4.7027 6.3263 6.3263 6.6219 6.6219 7.3676 7.3676 8.1146 8.1146 9.3949 9.3949 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 0.2343 0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6997 0.2643 ( 2019 PWs) bands (ev): -4.0435 -4.0435 -3.6183 -3.6183 -2.5667 -2.5667 -2.4156 -2.4156 0.7311 0.7311 1.5050 1.5050 2.5946 2.5946 4.1851 4.1851 4.6511 4.6511 5.0865 5.0865 5.6656 5.6656 6.4130 6.4130 8.3942 8.3942 8.9004 8.9004 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6997 0.5286 ( 2006 PWs) bands (ev): -3.8388 -3.8388 -3.7626 -3.7626 -2.6369 -2.6369 -2.5810 -2.5810 1.4725 1.4725 2.0204 2.0204 2.0901 2.0901 2.7616 2.7616 5.1424 5.1424 5.3276 5.3276 6.0541 6.0541 6.3238 6.3238 8.5178 8.5178 8.8702 8.8702 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 0.2688 0.2688 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6997-0.0000 ( 2029 PWs) bands (ev): -4.2339 -4.2339 -3.2425 -3.2425 -2.6071 -2.6071 -2.5284 -2.5284 0.6437 0.6437 1.8991 1.8991 2.0231 2.0231 3.8142 3.8142 4.3056 4.3056 6.0094 6.0094 6.2975 6.2975 6.8074 6.8074 7.7375 7.7375 9.2969 9.2969 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 0.7180 0.7180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9711 0.3524 ( 2008 PWs) bands (ev): -4.9810 -4.9810 -3.7355 -3.7355 -2.4230 -2.4230 -2.0814 -2.0814 1.1996 1.1996 2.4786 2.4786 3.2756 3.2756 3.7437 3.7437 3.9848 3.9848 5.1887 5.1887 7.0382 7.0382 7.3468 7.3468 7.5101 7.5101 8.5642 8.5642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9711 0.6167 ( 2009 PWs) bands (ev): -5.0713 -5.0713 -3.7453 -3.7453 -2.2672 -2.2672 -1.8572 -1.8572 1.0193 1.0193 1.9751 1.9751 3.4470 3.4470 3.7910 3.7910 4.0492 4.0492 5.0126 5.0126 7.0053 7.0053 7.4443 7.4443 7.8284 7.8284 8.2456 8.2456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9711-0.1762 ( 2009 PWs) bands (ev): -4.6324 -4.6324 -3.7084 -3.7084 -3.1432 -3.1432 -2.3285 -2.3285 1.8157 1.8157 2.8931 2.8931 3.6163 3.6163 3.8171 3.8171 3.9506 3.9506 5.5071 5.5071 6.3394 6.3394 6.9470 6.9470 7.3310 7.3310 9.2839 9.2839 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 0.1043 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9711 0.0881 ( 2009 PWs) bands (ev): -4.4005 -4.4005 -3.6985 -3.6985 -3.5088 -3.5088 -2.3821 -2.3821 2.1182 2.1182 2.7734 2.7734 3.5633 3.5633 3.7314 3.7314 4.7238 4.7238 5.6076 5.6076 5.9540 5.9540 6.4765 6.4765 7.4200 7.4200 9.1823 9.1824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3858-0.0881 ( 2002 PWs) bands (ev): -5.9445 -5.9445 -4.3986 -4.3986 -2.1964 -2.1964 -1.0659 -1.0659 1.7681 1.7681 2.8952 2.8952 3.3983 3.3983 3.8799 3.8799 5.0821 5.0821 6.2876 6.2876 6.7139 6.7139 7.8762 7.8762 8.4495 8.4495 8.9439 8.9439 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 0.8398 0.8398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3858 0.1762 ( 2006 PWs) bands (ev): -5.8550 -5.8550 -4.3885 -4.3885 -2.7608 -2.7608 -0.6643 -0.6643 2.0267 2.0267 2.6159 2.6159 3.5124 3.5124 4.1296 4.1296 5.1900 5.1900 6.2379 6.2379 6.7260 6.7260 7.8517 7.8517 8.3981 8.3981 9.0674 9.0674 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3858-0.6167 ( 1999 PWs) bands (ev): -5.3028 -5.3028 -4.3937 -4.3937 -4.1206 -4.1206 -0.2476 -0.2476 1.9700 1.9700 3.6511 3.6511 4.0621 4.0621 4.7542 4.7542 5.5449 5.5449 5.6940 5.6940 6.2614 6.2614 7.8759 7.8759 8.2781 8.2781 8.4219 8.4219 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 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3858-0.3524 ( 2002 PWs) bands (ev): -5.5154 -5.5154 -4.3688 -4.3688 -3.7688 -3.7688 -0.2943 -0.2943 2.1099 2.1099 3.0978 3.0978 3.8493 3.8493 4.5939 4.5939 5.4702 5.4702 5.9242 5.9242 6.5347 6.5347 7.8595 7.8595 8.2974 8.2974 8.7124 8.7124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1144-0.0000 ( 2020 PWs) bands (ev): -6.3805 -6.3805 -4.3877 -4.3877 -1.8821 -1.8821 -1.5432 -1.5432 2.5283 2.5283 2.9850 2.9850 4.1349 4.1349 4.4575 4.4575 5.4535 5.4535 6.2216 6.2216 6.5707 6.5707 7.4442 7.4442 8.7959 8.7959 9.2961 9.2961 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1144 0.2643 ( 1990 PWs) bands (ev): -6.1343 -6.1343 -4.4067 -4.4067 -3.4414 -3.4414 0.1132 0.1132 2.1634 2.1634 3.0680 3.0680 3.8143 3.8143 4.7547 4.7547 6.1312 6.1312 6.5478 6.5478 6.8703 6.8703 7.6010 7.6010 8.7977 8.7977 8.9992 8.9992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1144-0.5286 ( 2002 PWs) bands (ev): -5.6991 -5.6991 -4.7299 -4.7299 -4.0541 -4.0541 0.8623 0.8623 1.7741 1.7741 3.4291 3.4291 4.1854 4.1854 4.4646 4.4646 6.5329 6.5329 6.7296 6.7296 7.3174 7.3174 8.3023 8.3023 8.5612 8.5612 8.7770 8.7770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1570 0.0881 ( 2007 PWs) bands (ev): -6.2172 -6.2172 -3.7916 -3.7916 -2.1902 -2.1902 -1.2031 -1.2031 1.8211 1.8211 2.7052 2.7052 3.1050 3.1050 3.8007 3.8007 4.2431 4.2431 6.2656 6.2656 7.4830 7.4830 8.2085 8.2085 8.6893 8.6893 8.9335 8.9335 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 0.9635 0.9635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1570 0.3524 ( 2011 PWs) bands (ev): -5.8585 -5.8585 -4.1587 -4.1587 -3.2100 -3.2100 -0.4735 -0.4735 2.4098 2.4098 2.5501 2.5501 3.2163 3.2163 4.2209 4.2209 4.9390 4.9390 6.3616 6.3616 7.2245 7.2245 7.9071 7.9071 8.1687 8.1687 9.1342 9.1342 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 0.0223 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1570-0.4405 ( 2003 PWs) bands (ev): -5.7065 -5.7065 -4.3837 -4.3837 -3.2903 -3.2903 -0.4143 -0.4143 2.3202 2.3202 2.5074 2.5074 3.6836 3.6836 4.3678 4.3678 5.3243 5.3243 6.1259 6.1259 6.6882 6.6882 7.8450 7.8450 8.3361 8.3361 9.1201 9.1201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1570-0.1762 ( 2010 PWs) bands (ev): -6.1389 -6.1389 -3.8360 -3.8360 -2.6497 -2.6497 -0.8419 -0.8419 2.0904 2.0904 2.6179 2.6179 2.9677 2.9677 3.9266 3.9266 4.3833 4.3833 6.4452 6.4452 7.3859 7.3859 8.1329 8.1329 8.5733 8.5733 9.0394 9.0394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6425-0.2643 ( 2010 PWs) bands (ev): -3.8706 -3.8706 -3.8659 -3.8659 -2.4313 -2.4313 -2.4243 -2.4243 0.8883 0.8883 0.8946 0.8946 3.6995 3.6995 3.7009 3.7009 4.9657 4.9657 4.9662 4.9662 5.6130 5.6130 5.6141 5.6141 8.8105 8.8105 8.8119 8.8119 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6425 0.0000 ( 2018 PWs) bands (ev): -4.0679 -4.0679 -3.5624 -3.5624 -2.6220 -2.6220 -2.4085 -2.4085 0.7237 0.7237 1.9657 1.9657 2.0478 2.0478 4.2340 4.2340 4.6041 4.6041 5.0784 5.0784 5.7402 5.7402 6.6396 6.6396 8.2654 8.2654 8.9302 8.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3711-0.1762 ( 2018 PWs) bands (ev): -5.1739 -5.1739 -3.4241 -3.4241 -2.3572 -2.3572 -2.0495 -2.0495 1.2234 1.2234 2.2685 2.2685 2.5948 2.5948 3.5841 3.5841 4.4152 4.4152 5.3519 5.3519 6.7852 6.7852 7.2660 7.2660 7.8466 7.8466 9.1713 9.1713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3711 0.0881 ( 2011 PWs) bands (ev): -5.2549 -5.2549 -3.4219 -3.4219 -2.1994 -2.1994 -1.8566 -1.8566 1.0476 1.0476 1.8920 1.8920 2.4966 2.4966 3.8289 3.8289 4.2862 4.2862 5.4371 5.4371 6.7210 6.7210 7.2898 7.2898 7.8889 7.8889 9.4060 9.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3711-0.7048 ( 2014 PWs) bands (ev): -4.8787 -4.8787 -3.5018 -3.5018 -2.9382 -2.9382 -2.2617 -2.2617 1.6573 1.6573 2.7830 2.7830 3.1473 3.1473 3.5037 3.5037 4.5893 4.5893 5.0100 5.0100 6.5975 6.5975 7.0713 7.0713 7.7462 7.7462 9.0054 9.0054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3711-0.4405 ( 2011 PWs) bands (ev): -4.7113 -4.7113 -3.6330 -3.6330 -3.0974 -3.0974 -2.3113 -2.3113 1.7804 1.7804 2.9191 2.9191 3.2505 3.2505 3.8400 3.8400 4.2346 4.2346 5.2635 5.2635 6.4039 6.4039 7.1134 7.1134 7.3894 7.3894 9.1860 9.1860 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0998-0.0881 ( 2002 PWs) bands (ev): -5.9445 -5.9445 -4.3986 -4.3986 -2.1964 -2.1964 -1.0659 -1.0659 1.7681 1.7681 2.8952 2.8952 3.3983 3.3983 3.8799 3.8799 5.0821 5.0821 6.2876 6.2876 6.7139 6.7139 7.8762 7.8762 8.4495 8.4495 8.9439 8.9439 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 0.8398 0.8398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0998 0.1762 ( 2006 PWs) bands (ev): -5.8550 -5.8550 -4.3885 -4.3885 -2.7608 -2.7608 -0.6643 -0.6643 2.0267 2.0267 2.6159 2.6159 3.5124 3.5124 4.1296 4.1296 5.1900 5.1900 6.2379 6.2379 6.7260 6.7260 7.8517 7.8517 8.3981 8.3981 9.0674 9.0674 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0998-0.6167 ( 1999 PWs) bands (ev): -5.3028 -5.3028 -4.3937 -4.3937 -4.1206 -4.1206 -0.2476 -0.2476 1.9700 1.9700 3.6511 3.6511 4.0621 4.0621 4.7542 4.7542 5.5449 5.5449 5.6940 5.6940 6.2614 6.2614 7.8759 7.8759 8.2781 8.2781 8.4219 8.4219 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 0.9730 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0998-0.3524 ( 2002 PWs) bands (ev): -5.5154 -5.5154 -4.3688 -4.3688 -3.7688 -3.7688 -0.2943 -0.2943 2.1099 2.1099 3.0978 3.0978 3.8493 3.8493 4.5939 4.5939 5.4702 5.4702 5.9242 5.9242 6.5347 6.5347 7.8595 7.8595 8.2974 8.2974 8.7124 8.7124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4567-0.5286 ( 2010 PWs) bands (ev): -6.1922 -6.1922 -4.7676 -4.7676 -1.8452 -1.8452 -1.4833 -1.4833 2.7470 2.7470 3.4847 3.4847 3.7473 3.7473 4.1551 4.1551 5.4582 5.4582 6.2383 6.2383 6.7791 6.7791 8.1290 8.1290 8.5465 8.5465 9.3359 9.3360 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4567-0.2643 ( 1992 PWs) bands (ev): -5.9125 -5.9125 -4.7364 -4.7364 -3.5458 -3.5458 0.3448 0.3448 2.0015 2.0015 3.5255 3.5255 4.0173 4.0173 4.3064 4.3064 6.2244 6.2244 6.7313 6.7313 6.9100 6.9100 8.2529 8.2529 8.5742 8.5742 9.0045 9.0046 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4567-1.0573 ( 2006 PWs) bands (ev): -5.2947 -5.2947 -4.7217 -4.7217 -4.6964 -4.6964 1.3146 1.3146 1.5812 1.5812 3.3357 3.3357 4.4110 4.4110 4.7260 4.7260 6.3094 6.3094 7.1932 7.1932 7.8656 7.8656 8.2945 8.2945 8.4504 8.4504 8.4882 8.4883 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 0.5149 0.5149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3102 ev ! total energy = -79.55592918 Ry Harris-Foulkes estimate = -79.55592918 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.38852318 Ry hartree contribution = 4.55091000 Ry xc contribution = -49.02436113 Ry ewald contribution = -44.47078103 Ry smearing contrib. (-TS) = -0.00022021 Ry convergence has been achieved in 8 iterations Writing output data file Sb.save init_run : 1.52s CPU 1.64s WALL ( 1 calls) electrons : 34.11s CPU 34.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.06s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.45s CPU 28.17s WALL ( 9 calls) sum_band : 6.16s CPU 6.23s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.47s CPU 0.49s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1330 calls) cegterg : 26.05s CPU 26.50s WALL ( 630 calls) Called by sum_band: sum_band:bec : 2.50s CPU 2.51s WALL ( 630 calls) addusdens : 0.18s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 18.32s CPU 18.67s WALL ( 2520 calls) s_psi : 1.06s CPU 1.01s WALL ( 2520 calls) g_psi : 0.02s CPU 0.02s WALL ( 1820 calls) cdiaghg : 6.01s CPU 6.21s WALL ( 2380 calls) cegterg:over : 0.55s CPU 0.47s WALL ( 1820 calls) cegterg:upda : 0.38s CPU 0.37s WALL ( 1820 calls) cegterg:last : 0.12s CPU 0.15s WALL ( 631 calls) cdiaghg:chol : 0.28s CPU 0.35s WALL ( 2380 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 2380 calls) cdiaghg:para : 0.49s CPU 0.43s WALL ( 4760 calls) Called by h_psi: h_psi:vloc : 16.16s CPU 16.39s WALL ( 2520 calls) h_psi:vnl : 2.15s CPU 2.27s WALL ( 2520 calls) add_vuspsi : 1.19s CPU 1.26s WALL ( 2520 calls) General routines calbec : 1.27s CPU 1.33s WALL ( 3150 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 17.70s CPU 17.90s WALL ( 232788 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.91s CPU 6.06s WALL ( 233133 calls) PWSCF : 37.79s CPU 41.03s WALL This run was terminated on: 21:12:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=