Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 6 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 49 38 10 2223 1480 224 Max 50 39 11 2228 1505 231 Sum 1789 1369 379 80095 53795 8173 bravais-lattice index = 14 lattice parameter (alat) = 10.1543 a.u. unit-cell volume = 1197.5683 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 10.154254 celldm(2)= 1.000000 celldm(3)= 1.320765 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.320765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.757137 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 21 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 0.1892842), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3785684), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1892842), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3785684), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1892842), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3785684), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1892842), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3785684), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1892842), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3785684), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1892842), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3785684), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1892842), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3785684), wk = 0.0138889 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 = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 80095 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 53795 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 388, 96) NL pseudopotentials 0.61 Mb ( 194, 205) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2226) G-vector shells 0.01 Mb ( 1013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 388, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.60 Mb ( 205, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.97749, renormalised to 80.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 7.0 total cpu time spent up to now is 19.2 secs total energy = -877.49141223 Ry Harris-Foulkes estimate = -877.52848905 Ry estimated scf accuracy < 0.05828571 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 5.0 total cpu time spent up to now is 27.7 secs total energy = -877.49098110 Ry Harris-Foulkes estimate = -877.53319439 Ry estimated scf accuracy < 0.09206103 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 4.2 total cpu time spent up to now is 34.0 secs total energy = -877.51062139 Ry Harris-Foulkes estimate = -877.51480778 Ry estimated scf accuracy < 0.01036381 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 3.0 total cpu time spent up to now is 39.6 secs total energy = -877.51264932 Ry Harris-Foulkes estimate = -877.51306742 Ry estimated scf accuracy < 0.00100586 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.7 total cpu time spent up to now is 44.9 secs total energy = -877.51287032 Ry Harris-Foulkes estimate = -877.51290190 Ry estimated scf accuracy < 0.00006948 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 2.4 total cpu time spent up to now is 50.4 secs total energy = -877.51288700 Ry Harris-Foulkes estimate = -877.51288679 Ry estimated scf accuracy < 0.00000073 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-10, avg # of iterations = 3.8 total cpu time spent up to now is 58.1 secs total energy = -877.51288740 Ry Harris-Foulkes estimate = -877.51288741 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.8 total cpu time spent up to now is 63.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6713 PWs) bands (ev): -17.5257 -17.5257 -11.4322 -11.4322 -11.4318 -11.4318 -11.4233 -11.4233 -11.3991 -11.3991 -11.3834 -11.3834 -11.3749 -11.3749 -11.3714 -11.3714 -11.3677 -11.3677 -11.3667 -11.3667 -11.3445 -11.3445 -10.4267 -10.4267 -10.4123 -10.4123 -10.4120 -10.4120 -10.4024 -10.4024 -10.3793 -10.3793 -10.3608 -10.3608 -10.3549 -10.3549 -10.3530 -10.3530 -10.3321 -10.3321 -10.3309 -10.3309 -10.3296 -10.3296 -10.3213 -10.3213 -10.2742 -10.2742 -10.2665 -10.2665 -10.2373 -10.2373 -4.2237 -4.2237 -2.2992 -2.2992 -2.1858 -2.1858 -0.1459 -0.1459 2.7956 2.7956 4.8442 4.8442 5.2751 5.2751 7.4110 7.4110 7.6796 7.6796 7.7802 7.7802 7.9729 7.9729 8.6949 8.6949 9.0062 9.0062 9.5045 9.5045 9.9331 9.9331 10.6866 10.6866 10.9576 10.9576 11.0982 11.0982 11.1857 11.1857 12.7955 12.7955 12.8253 12.8253 13.1866 13.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1893 ( 6732 PWs) bands (ev): -17.5255 -17.5255 -11.4323 -11.4323 -11.4317 -11.4317 -11.4219 -11.4219 -11.3982 -11.3982 -11.3833 -11.3833 -11.3750 -11.3750 -11.3715 -11.3715 -11.3677 -11.3677 -11.3674 -11.3674 -11.3450 -11.3450 -10.4265 -10.4265 -10.4124 -10.4124 -10.4107 -10.4107 -10.4011 -10.4011 -10.3774 -10.3774 -10.3597 -10.3597 -10.3558 -10.3558 -10.3534 -10.3534 -10.3334 -10.3334 -10.3303 -10.3303 -10.3300 -10.3300 -10.3234 -10.3234 -10.2750 -10.2750 -10.2670 -10.2670 -10.2398 -10.2398 -4.2266 -4.2266 -2.3299 -2.3299 -2.1849 -2.1849 0.0319 0.0319 2.3954 2.3954 5.1573 5.1573 5.3530 5.3530 7.3887 7.3887 7.8464 7.8464 7.9173 7.9173 8.1251 8.1251 8.5515 8.5515 8.8344 8.8344 9.1712 9.1712 9.5110 9.5110 10.0696 10.0696 11.4132 11.4132 11.4618 11.4618 11.6533 11.6533 12.6410 12.6410 13.4376 13.4376 13.4495 13.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000-0.3786 ( 6738 PWs) bands (ev): -17.5253 -17.5253 -11.4324 -11.4324 -11.4316 -11.4316 -11.4204 -11.4204 -11.3973 -11.3973 -11.3832 -11.3832 -11.3752 -11.3752 -11.3716 -11.3716 -11.3682 -11.3682 -11.3678 -11.3678 -11.3455 -11.3455 -10.4264 -10.4264 -10.4126 -10.4126 -10.4094 -10.4094 -10.3998 -10.3998 -10.3754 -10.3754 -10.3585 -10.3585 -10.3566 -10.3566 -10.3539 -10.3539 -10.3349 -10.3349 -10.3304 -10.3304 -10.3299 -10.3299 -10.3255 -10.3255 -10.2759 -10.2759 -10.2676 -10.2676 -10.2423 -10.2423 -4.2296 -4.2296 -2.3583 -2.3583 -2.1840 -2.1840 0.2482 0.2482 2.0153 2.0153 5.4324 5.4324 5.4477 5.4477 7.0767 7.0767 8.0800 8.0800 8.3856 8.3856 8.4051 8.4051 8.6984 8.6984 8.7647 8.7647 8.9423 8.9423 9.0203 9.0203 9.0430 9.0430 11.5219 11.5219 12.2565 12.2565 12.4078 12.4078 12.5597 12.5597 13.3988 13.3988 13.5535 13.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1925-0.0000 ( 6739 PWs) bands (ev): -17.5250 -17.5250 -11.4310 -11.4310 -11.4306 -11.4306 -11.4228 -11.4228 -11.4003 -11.4003 -11.3887 -11.3887 -11.3751 -11.3751 -11.3718 -11.3718 -11.3712 -11.3712 -11.3643 -11.3643 -11.3428 -11.3428 -10.4284 -10.4284 -10.4256 -10.4256 -10.4125 -10.4125 -10.3852 -10.3852 -10.3790 -10.3790 -10.3750 -10.3750 -10.3575 -10.3575 -10.3448 -10.3448 -10.3387 -10.3387 -10.3280 -10.3280 -10.3199 -10.3199 -10.3112 -10.3112 -10.2728 -10.2728 -10.2669 -10.2669 -10.2406 -10.2406 -4.2297 -4.2297 -2.2992 -2.2992 -2.2132 -2.2132 0.0742 0.0742 2.9141 2.9141 4.4436 4.4436 4.7875 4.7875 6.8379 6.8379 6.9591 6.9591 7.3024 7.3024 8.5135 8.5135 9.1660 9.1660 9.6483 9.6483 9.7769 9.7769 9.8588 9.8588 10.6293 10.6293 11.1950 11.1950 11.9196 11.9196 12.6813 12.6813 13.1281 13.1281 13.3015 13.3015 13.8046 13.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1893 ( 6712 PWs) bands (ev): -17.5248 -17.5248 -11.4309 -11.4309 -11.4306 -11.4306 -11.4214 -11.4214 -11.3995 -11.3995 -11.3887 -11.3887 -11.3752 -11.3752 -11.3719 -11.3719 -11.3713 -11.3713 -11.3649 -11.3649 -11.3434 -11.3434 -10.4282 -10.4282 -10.4251 -10.4251 -10.4112 -10.4112 -10.3845 -10.3845 -10.3780 -10.3780 -10.3738 -10.3738 -10.3580 -10.3580 -10.3451 -10.3451 -10.3385 -10.3385 -10.3284 -10.3284 -10.3210 -10.3210 -10.3132 -10.3132 -10.2735 -10.2735 -10.2673 -10.2673 -10.2430 -10.2430 -4.2319 -4.2319 -2.3236 -2.3236 -2.2111 -2.2111 0.2256 0.2256 2.5681 2.5681 4.5270 4.5270 4.9658 4.9658 6.4958 6.4958 7.3103 7.3103 7.4917 7.4917 8.5956 8.5956 8.9546 8.9546 9.4795 9.4795 9.8607 9.8607 10.1521 10.1521 10.5746 10.5746 10.9813 10.9813 11.8961 11.8961 12.0873 12.0873 12.7885 12.7885 13.8826 13.8826 14.0638 14.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0196 0.0196 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 = 0.0000 0.1925-0.3786 ( 6716 PWs) bands (ev): -17.5246 -17.5246 -11.4308 -11.4308 -11.4305 -11.4305 -11.4199 -11.4199 -11.3986 -11.3986 -11.3887 -11.3887 -11.3753 -11.3753 -11.3719 -11.3719 -11.3714 -11.3714 -11.3655 -11.3655 -11.3439 -11.3439 -10.4280 -10.4280 -10.4247 -10.4247 -10.4099 -10.4099 -10.3838 -10.3838 -10.3771 -10.3771 -10.3725 -10.3725 -10.3586 -10.3586 -10.3454 -10.3454 -10.3384 -10.3384 -10.3287 -10.3287 -10.3221 -10.3221 -10.3153 -10.3153 -10.2742 -10.2742 -10.2678 -10.2678 -10.2455 -10.2455 -4.2340 -4.2340 -2.3463 -2.3463 -2.2093 -2.2093 0.4054 0.4054 2.2390 2.2390 4.6211 4.6211 5.1338 5.1338 6.1891 6.1891 7.3153 7.3153 8.1358 8.1358 8.8462 8.8462 8.8997 8.8997 9.0406 9.0406 9.8270 9.8270 9.8906 9.8906 10.5213 10.5213 11.0431 11.0431 11.9301 11.9301 12.4418 12.4418 12.9008 12.9008 13.3101 13.3101 13.7377 13.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5001 0.5001 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 = 0.0000 0.3849-0.0000 ( 6712 PWs) bands (ev): -17.5237 -17.5237 -11.4297 -11.4297 -11.4271 -11.4271 -11.4209 -11.4209 -11.4005 -11.4005 -11.3991 -11.3991 -11.3829 -11.3829 -11.3747 -11.3747 -11.3684 -11.3684 -11.3612 -11.3612 -11.3409 -11.3409 -10.4327 -10.4327 -10.4305 -10.4305 -10.4126 -10.4126 -10.4008 -10.4008 -10.3766 -10.3766 -10.3723 -10.3723 -10.3543 -10.3543 -10.3451 -10.3451 -10.3355 -10.3355 -10.3250 -10.3250 -10.3047 -10.3047 -10.2925 -10.2925 -10.2780 -10.2780 -10.2633 -10.2633 -10.2482 -10.2482 -4.2421 -4.2421 -2.3158 -2.3158 -2.2434 -2.2434 0.7016 0.7016 3.0317 3.0317 3.2599 3.2599 4.5273 4.5273 5.5534 5.5534 6.7838 6.7838 7.1919 7.1919 8.6078 8.6078 8.9815 8.9815 9.5362 9.5362 10.0679 10.0679 11.0616 11.0616 12.6096 12.6096 12.6894 12.6894 13.1825 13.1825 13.4694 13.4694 13.5330 13.5330 13.7262 13.7262 14.1042 14.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1893 ( 6717 PWs) bands (ev): -17.5235 -17.5235 -11.4292 -11.4292 -11.4270 -11.4270 -11.4199 -11.4199 -11.3998 -11.3998 -11.3990 -11.3990 -11.3830 -11.3830 -11.3748 -11.3748 -11.3685 -11.3685 -11.3617 -11.3617 -11.3416 -11.3416 -10.4322 -10.4322 -10.4299 -10.4299 -10.4115 -10.4115 -10.4002 -10.4002 -10.3767 -10.3767 -10.3711 -10.3711 -10.3542 -10.3542 -10.3454 -10.3454 -10.3355 -10.3355 -10.3254 -10.3254 -10.3056 -10.3056 -10.2939 -10.2939 -10.2790 -10.2790 -10.2639 -10.2639 -10.2505 -10.2505 -4.2428 -4.2428 -2.3235 -2.3235 -2.2455 -2.2455 0.7908 0.7908 2.9996 2.9996 3.1399 3.1399 4.6338 4.6338 5.2640 5.2640 6.7244 6.7244 7.7622 7.7622 8.6901 8.6901 8.9734 8.9734 9.6236 9.6236 10.1871 10.1871 11.3076 11.3076 11.6712 11.6712 12.5365 12.5365 12.8374 12.8374 13.0937 13.0937 13.5053 13.5053 13.7778 13.7778 13.9955 13.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3786 ( 6734 PWs) bands (ev): -17.5233 -17.5233 -11.4288 -11.4288 -11.4270 -11.4270 -11.4188 -11.4188 -11.3991 -11.3991 -11.3989 -11.3989 -11.3831 -11.3831 -11.3748 -11.3748 -11.3685 -11.3685 -11.3623 -11.3623 -11.3422 -11.3422 -10.4317 -10.4317 -10.4293 -10.4293 -10.4104 -10.4104 -10.3995 -10.3995 -10.3768 -10.3768 -10.3698 -10.3698 -10.3541 -10.3541 -10.3457 -10.3457 -10.3356 -10.3356 -10.3258 -10.3258 -10.3065 -10.3065 -10.2953 -10.2953 -10.2800 -10.2800 -10.2646 -10.2646 -10.2529 -10.2529 -4.2434 -4.2434 -2.3321 -2.3321 -2.2462 -2.2462 0.8880 0.8880 2.8443 2.8443 3.1605 3.1605 4.7801 4.7801 4.9806 4.9806 6.6685 6.6685 8.5606 8.5606 8.6038 8.6038 8.7784 8.7784 9.8421 9.8421 10.5218 10.5218 11.0849 11.0849 11.6086 11.6086 12.3118 12.3118 12.4104 12.4104 12.7761 12.7761 13.0965 13.0965 13.1889 13.1889 13.7632 13.7632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4910 0.4910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6716 PWs) bands (ev): -17.5230 -17.5230 -11.4298 -11.4298 -11.4232 -11.4232 -11.4204 -11.4204 -11.4057 -11.4057 -11.3970 -11.3970 -11.3895 -11.3895 -11.3758 -11.3758 -11.3667 -11.3667 -11.3601 -11.3601 -11.3405 -11.3405 -10.4345 -10.4345 -10.4245 -10.4245 -10.4171 -10.4171 -10.4133 -10.4133 -10.3781 -10.3781 -10.3674 -10.3674 -10.3610 -10.3610 -10.3352 -10.3352 -10.3302 -10.3302 -10.3238 -10.3238 -10.3006 -10.3006 -10.2903 -10.2903 -10.2726 -10.2726 -10.2606 -10.2606 -10.2559 -10.2559 -4.2484 -4.2484 -2.3336 -2.3336 -2.2458 -2.2458 1.5373 1.5373 1.8896 1.8896 3.5803 3.5803 4.3975 4.3975 4.8820 4.8820 6.6003 6.6003 7.7397 7.7397 8.2522 8.2522 8.5386 8.5386 9.4667 9.4667 10.9958 10.9958 12.3174 12.3174 12.6085 12.6085 12.6461 12.6461 13.3839 13.3839 13.7337 13.7337 14.2032 14.2032 14.6910 14.6910 14.7645 14.7645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1893 ( 6738 PWs) bands (ev): -17.5228 -17.5228 -11.4291 -11.4291 -11.4232 -11.4232 -11.4198 -11.4198 -11.4055 -11.4055 -11.3963 -11.3963 -11.3897 -11.3897 -11.3758 -11.3758 -11.3667 -11.3667 -11.3606 -11.3606 -11.3411 -11.3411 -10.4336 -10.4336 -10.4244 -10.4244 -10.4160 -10.4160 -10.4125 -10.4125 -10.3783 -10.3783 -10.3664 -10.3664 -10.3610 -10.3610 -10.3352 -10.3352 -10.3302 -10.3302 -10.3242 -10.3242 -10.3013 -10.3013 -10.2908 -10.2908 -10.2739 -10.2739 -10.2620 -10.2620 -10.2580 -10.2580 -4.2484 -4.2484 -2.3342 -2.3342 -2.2497 -2.2497 1.5096 1.5096 2.0265 2.0265 3.5282 3.5282 4.4108 4.4108 4.6136 4.6136 6.5206 6.5206 8.1654 8.1654 8.5398 8.5398 8.7695 8.7695 9.1983 9.1983 11.3803 11.3803 12.1765 12.1765 12.5071 12.5071 12.6830 12.6830 12.8215 12.8215 12.8337 12.8337 13.8035 13.8035 14.1920 14.1920 14.4306 14.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3786 ( 6732 PWs) bands (ev): -17.5226 -17.5226 -11.4283 -11.4283 -11.4231 -11.4231 -11.4191 -11.4191 -11.4053 -11.4053 -11.3954 -11.3954 -11.3899 -11.3899 -11.3758 -11.3758 -11.3668 -11.3668 -11.3612 -11.3612 -11.3418 -11.3418 -10.4328 -10.4328 -10.4242 -10.4242 -10.4148 -10.4148 -10.4117 -10.4117 -10.3785 -10.3785 -10.3654 -10.3654 -10.3611 -10.3611 -10.3352 -10.3352 -10.3303 -10.3303 -10.3247 -10.3247 -10.3019 -10.3019 -10.2915 -10.2915 -10.2753 -10.2753 -10.2633 -10.2633 -10.2603 -10.2603 -4.2484 -4.2484 -2.3359 -2.3359 -2.2522 -2.2522 1.4824 1.4824 2.1875 2.1875 3.4824 3.4824 4.1537 4.1537 4.6516 4.6516 6.4485 6.4485 8.3216 8.3216 8.7049 8.7049 8.7544 8.7544 10.2272 10.2272 11.3823 11.3823 11.6592 11.6592 11.9914 11.9914 12.1854 12.1854 12.5996 12.5996 12.8092 12.8092 13.0764 13.0764 13.8512 13.8512 13.8918 13.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6725 PWs) bands (ev): -17.5240 -17.5240 -11.4303 -11.4303 -11.4281 -11.4281 -11.4207 -11.4207 -11.4018 -11.4018 -11.3963 -11.3963 -11.3795 -11.3795 -11.3749 -11.3749 -11.3689 -11.3689 -11.3619 -11.3619 -11.3414 -11.3414 -10.4329 -10.4329 -10.4311 -10.4311 -10.4110 -10.4110 -10.3926 -10.3926 -10.3773 -10.3773 -10.3743 -10.3743 -10.3589 -10.3589 -10.3452 -10.3452 -10.3345 -10.3345 -10.3246 -10.3246 -10.3105 -10.3105 -10.2948 -10.2948 -10.2762 -10.2762 -10.2677 -10.2677 -10.2441 -10.2441 -4.2389 -4.2389 -2.3047 -2.3047 -2.2440 -2.2440 0.4971 0.4971 3.1530 3.1530 3.6621 3.6621 4.1595 4.1595 5.8687 5.8687 6.7565 6.7565 8.2305 8.2305 8.3326 8.3326 8.4374 8.4374 9.1708 9.1708 10.5119 10.5119 11.1519 11.1519 11.6526 11.6526 11.7600 11.7600 12.8949 12.8949 13.5341 13.5341 13.6438 13.6438 13.7169 13.7169 13.9768 13.9768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6669 0.6669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1893 ( 6725 PWs) bands (ev): -17.5238 -17.5238 -11.4299 -11.4299 -11.4280 -11.4280 -11.4196 -11.4196 -11.4012 -11.4012 -11.3963 -11.3963 -11.3796 -11.3796 -11.3749 -11.3749 -11.3690 -11.3690 -11.3623 -11.3623 -11.3420 -11.3420 -10.4325 -10.4325 -10.4305 -10.4305 -10.4098 -10.4098 -10.3924 -10.3924 -10.3761 -10.3761 -10.3737 -10.3737 -10.3592 -10.3592 -10.3449 -10.3449 -10.3348 -10.3348 -10.3250 -10.3250 -10.3117 -10.3117 -10.2964 -10.2964 -10.2770 -10.2770 -10.2683 -10.2683 -10.2463 -10.2463 -4.2399 -4.2399 -2.3178 -2.3178 -2.2435 -2.2435 0.6055 0.6055 2.8965 2.8965 3.7254 3.7254 4.2292 4.2292 5.5896 5.5896 7.2634 7.2634 8.1957 8.1957 8.2911 8.2911 8.4286 8.4286 9.7480 9.7480 10.3030 10.3030 10.7240 10.7240 11.9023 11.9023 11.9701 11.9701 12.1770 12.1770 13.0887 13.0887 13.3542 13.3542 13.4953 13.4953 13.6657 13.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3786 ( 6718 PWs) bands (ev): -17.5236 -17.5236 -11.4296 -11.4296 -11.4279 -11.4279 -11.4183 -11.4183 -11.4006 -11.4006 -11.3962 -11.3962 -11.3796 -11.3796 -11.3748 -11.3748 -11.3692 -11.3692 -11.3628 -11.3628 -11.3426 -11.3426 -10.4320 -10.4320 -10.4299 -10.4299 -10.4085 -10.4085 -10.3921 -10.3921 -10.3749 -10.3749 -10.3730 -10.3730 -10.3596 -10.3596 -10.3447 -10.3447 -10.3350 -10.3350 -10.3253 -10.3253 -10.3130 -10.3130 -10.2981 -10.2981 -10.2777 -10.2777 -10.2690 -10.2690 -10.2486 -10.2486 -4.2409 -4.2409 -2.3312 -2.3312 -2.2423 -2.2423 0.7280 0.7280 2.6532 2.6532 3.8005 3.8005 4.3042 4.3042 5.3403 5.3403 7.7716 7.7716 8.0249 8.0249 8.2293 8.2293 8.8785 8.8785 9.4899 9.4899 10.6892 10.6892 10.9728 10.9728 11.1722 11.1722 11.9927 11.9927 12.0935 12.0935 12.3220 12.3220 13.2673 13.2673 13.6108 13.6108 13.7987 13.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6733 PWs) bands (ev): -17.5230 -17.5230 -11.4310 -11.4310 -11.4225 -11.4225 -11.4180 -11.4180 -11.4060 -11.4060 -11.4031 -11.4031 -11.3842 -11.3842 -11.3771 -11.3771 -11.3658 -11.3658 -11.3601 -11.3601 -11.3409 -11.3409 -10.4371 -10.4371 -10.4321 -10.4321 -10.4086 -10.4086 -10.4047 -10.4047 -10.3836 -10.3836 -10.3757 -10.3757 -10.3524 -10.3524 -10.3448 -10.3448 -10.3224 -10.3224 -10.3186 -10.3186 -10.3026 -10.3026 -10.2895 -10.2895 -10.2758 -10.2758 -10.2712 -10.2712 -10.2462 -10.2462 -4.2481 -4.2481 -2.3198 -2.3198 -2.2609 -2.2609 1.2894 1.2894 2.4711 2.4711 3.5920 3.5920 3.6786 3.6786 4.8831 4.8831 7.2751 7.2751 7.8929 7.8929 7.9964 7.9964 8.6502 8.6502 9.7987 9.7987 10.5569 10.5569 11.5832 11.5832 12.5174 12.5174 12.8673 12.8673 13.4973 13.4973 13.6741 13.6741 13.8861 13.8861 14.1908 14.1908 14.3399 14.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0682 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1893 ( 6729 PWs) bands (ev): -17.5228 -17.5228 -11.4302 -11.4302 -11.4224 -11.4224 -11.4172 -11.4172 -11.4058 -11.4058 -11.4028 -11.4028 -11.3840 -11.3840 -11.3769 -11.3769 -11.3661 -11.3661 -11.3605 -11.3605 -11.3416 -11.3416 -10.4364 -10.4364 -10.4312 -10.4312 -10.4078 -10.4078 -10.4045 -10.4045 -10.3829 -10.3829 -10.3755 -10.3755 -10.3525 -10.3525 -10.3441 -10.3441 -10.3229 -10.3229 -10.3188 -10.3188 -10.3033 -10.3033 -10.2900 -10.2900 -10.2779 -10.2779 -10.2722 -10.2722 -10.2482 -10.2482 -4.2481 -4.2481 -2.3211 -2.3211 -2.2641 -2.2641 1.3309 1.3309 2.5264 2.5264 3.4701 3.4701 3.7560 3.7560 4.6397 4.6397 7.5625 7.5625 7.6837 7.6837 8.2224 8.2224 9.0885 9.0885 9.8702 9.8702 10.4015 10.4015 11.7646 11.7646 11.9434 11.9434 12.6699 12.6699 12.9842 12.9842 13.0941 13.0941 13.8696 13.8696 14.2338 14.2339 14.4482 14.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3786 ( 6736 PWs) bands (ev): -17.5226 -17.5226 -11.4295 -11.4295 -11.4223 -11.4223 -11.4165 -11.4165 -11.4056 -11.4056 -11.4024 -11.4024 -11.3839 -11.3839 -11.3767 -11.3767 -11.3665 -11.3665 -11.3609 -11.3609 -11.3422 -11.3422 -10.4357 -10.4357 -10.4303 -10.4303 -10.4071 -10.4071 -10.4044 -10.4044 -10.3821 -10.3821 -10.3753 -10.3753 -10.3527 -10.3527 -10.3433 -10.3433 -10.3233 -10.3233 -10.3189 -10.3189 -10.3040 -10.3040 -10.2906 -10.2906 -10.2801 -10.2801 -10.2731 -10.2731 -10.2502 -10.2502 -4.2481 -4.2481 -2.3238 -2.3238 -2.2657 -2.2657 1.3700 1.3700 2.5997 2.5997 3.3485 3.3485 3.8414 3.8414 4.4269 4.4269 7.3937 7.3937 7.6946 7.6946 8.8370 8.8370 9.7547 9.7547 9.8847 9.8847 10.3084 10.3084 11.0983 11.0983 11.9492 11.9492 12.1516 12.1516 12.3886 12.3886 12.9441 12.9441 13.7501 13.7501 13.8928 13.8928 14.6019 14.6019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6753 PWs) bands (ev): -17.5227 -17.5227 -11.4320 -11.4320 -11.4148 -11.4148 -11.4147 -11.4147 -11.4133 -11.4133 -11.4091 -11.4091 -11.3820 -11.3820 -11.3790 -11.3790 -11.3642 -11.3642 -11.3597 -11.3597 -11.3414 -11.3414 -10.4398 -10.4398 -10.4355 -10.4355 -10.4006 -10.4006 -10.3992 -10.3992 -10.3950 -10.3950 -10.3823 -10.3823 -10.3537 -10.3537 -10.3393 -10.3393 -10.3133 -10.3133 -10.3062 -10.3062 -10.3061 -10.3061 -10.2956 -10.2956 -10.2822 -10.2822 -10.2707 -10.2707 -10.2427 -10.2427 -4.2509 -4.2509 -2.3057 -2.3057 -2.2859 -2.2859 2.0611 2.0611 2.0944 2.0944 2.8320 2.8320 4.1477 4.1477 4.1756 4.1756 7.7097 7.7097 7.9833 7.9833 8.0527 8.0527 8.7843 8.7843 10.1141 10.1141 10.1696 10.1696 12.1099 12.1099 12.2710 12.2710 12.6987 12.6987 13.2079 13.2079 13.7475 13.7475 13.7613 13.7613 14.0057 14.0058 14.1918 14.1918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1893 ( 6723 PWs) bands (ev): -17.5225 -17.5225 -11.4312 -11.4312 -11.4148 -11.4148 -11.4143 -11.4143 -11.4123 -11.4123 -11.4094 -11.4094 -11.3820 -11.3820 -11.3784 -11.3784 -11.3648 -11.3648 -11.3600 -11.3600 -11.3420 -11.3420 -10.4391 -10.4391 -10.4343 -10.4343 -10.4012 -10.4012 -10.3996 -10.3996 -10.3930 -10.3930 -10.3818 -10.3818 -10.3539 -10.3539 -10.3383 -10.3383 -10.3135 -10.3135 -10.3072 -10.3072 -10.3057 -10.3057 -10.2958 -10.2958 -10.2848 -10.2848 -10.2719 -10.2719 -10.2447 -10.2447 -4.2506 -4.2506 -2.3008 -2.3008 -2.2930 -2.2930 2.0732 2.0732 2.0868 2.0868 2.9734 2.9734 4.0368 4.0368 4.0445 4.0445 7.2311 7.2311 8.5244 8.5244 8.5725 8.5725 9.0600 9.0600 10.0083 10.0083 10.0661 10.0661 11.7571 11.7571 12.0233 12.0233 12.2184 12.2184 12.8203 12.8203 12.8635 12.8635 13.8740 13.8740 14.6230 14.6230 14.6418 14.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3786 ( 6708 PWs) bands (ev): -17.5223 -17.5223 -11.4304 -11.4304 -11.4149 -11.4149 -11.4138 -11.4138 -11.4112 -11.4112 -11.4098 -11.4098 -11.3820 -11.3820 -11.3777 -11.3777 -11.3655 -11.3655 -11.3602 -11.3602 -11.3426 -11.3426 -10.4384 -10.4384 -10.4331 -10.4331 -10.4019 -10.4019 -10.4000 -10.4000 -10.3909 -10.3909 -10.3812 -10.3812 -10.3542 -10.3542 -10.3373 -10.3373 -10.3137 -10.3137 -10.3076 -10.3076 -10.3060 -10.3060 -10.2959 -10.2959 -10.2877 -10.2877 -10.2731 -10.2731 -10.2468 -10.2468 -4.2503 -4.2503 -2.3001 -2.3001 -2.2959 -2.2959 2.0789 2.0789 2.0868 2.0868 3.1301 3.1301 3.9134 3.9134 3.9526 3.9526 6.8263 6.8263 9.3107 9.3107 9.3368 9.3368 9.3517 9.3517 9.9638 9.9638 9.9887 9.9887 11.0599 11.0599 11.1696 11.1696 11.1702 11.1702 12.8792 12.8792 12.9221 12.9221 14.9504 14.9504 15.0949 15.0949 15.0953 15.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5213 ev ! total energy = -877.51288742 Ry Harris-Foulkes estimate = -877.51288742 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -323.98031338 Ry hartree contribution = 217.34248546 Ry xc contribution = -260.78988941 Ry ewald contribution = -510.08494321 Ry smearing contrib. (-TS) = -0.00022688 Ry convergence has been achieved in 8 iterations Writing output data file BaSn5.save init_run : 1.94s CPU 2.04s WALL ( 1 calls) electrons : 58.91s CPU 59.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.54s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 50.79s CPU 51.43s WALL ( 9 calls) sum_band : 7.15s CPU 7.21s 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 : 0.97s CPU 1.00s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 399 calls) cegterg : 48.58s CPU 49.14s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.35s WALL ( 189 calls) addusdens : 0.56s CPU 0.58s WALL ( 9 calls) Called by *egterg: h_psi : 26.68s CPU 27.07s WALL ( 975 calls) s_psi : 2.51s CPU 2.64s WALL ( 975 calls) g_psi : 0.08s CPU 0.07s WALL ( 765 calls) cdiaghg : 14.38s CPU 14.37s WALL ( 933 calls) cegterg:over : 2.15s CPU 2.12s WALL ( 765 calls) cegterg:upda : 1.65s CPU 1.82s WALL ( 765 calls) cegterg:last : 0.57s CPU 0.62s WALL ( 189 calls) cdiaghg:chol : 0.98s CPU 0.85s WALL ( 933 calls) cdiaghg:inve : 0.62s CPU 0.64s WALL ( 933 calls) cdiaghg:para : 1.04s CPU 1.13s WALL ( 1866 calls) Called by h_psi: h_psi:vloc : 21.44s CPU 21.94s WALL ( 975 calls) h_psi:vnl : 5.14s CPU 5.01s WALL ( 975 calls) add_vuspsi : 2.75s CPU 2.72s WALL ( 975 calls) General routines calbec : 3.27s CPU 3.12s WALL ( 1164 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 23.94s CPU 24.49s WALL ( 233328 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 8.39s CPU 8.47s WALL ( 233673 calls) PWSCF : 1m 5.12s CPU 1m 8.91s WALL This run was terminated on: 14:12:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=