Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:38:23 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 58 29 8 1796 643 102 Max 59 30 9 1802 664 107 Sum 2107 1069 313 64767 23505 3767 bravais-lattice index = 14 lattice parameter (alat) = 8.7711 a.u. unit-cell volume = 477.1361 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.771067 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ag 11.00 107.86820 Ag( 1.00) Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 170, 44) NL pseudopotentials 0.18 Mb ( 85, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 170, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99438, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 4.8 total cpu time spent up to now is 13.8 secs total energy = -271.59046096 Ry Harris-Foulkes estimate = -271.64455086 Ry estimated scf accuracy < 0.08194314 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -271.59900933 Ry Harris-Foulkes estimate = -271.65101582 Ry estimated scf accuracy < 0.10342070 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.8 total cpu time spent up to now is 21.7 secs total energy = -271.62163333 Ry Harris-Foulkes estimate = -271.62433103 Ry estimated scf accuracy < 0.00519297 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 4.8 total cpu time spent up to now is 26.5 secs total energy = -271.62329329 Ry Harris-Foulkes estimate = -271.62378469 Ry estimated scf accuracy < 0.00111874 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.1 total cpu time spent up to now is 30.7 secs total energy = -271.62352951 Ry Harris-Foulkes estimate = -271.62353945 Ry estimated scf accuracy < 0.00002771 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 5.2 total cpu time spent up to now is 35.9 secs total energy = -271.62354506 Ry Harris-Foulkes estimate = -271.62354630 Ry estimated scf accuracy < 0.00000247 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-09, avg # of iterations = 3.5 total cpu time spent up to now is 40.0 secs total energy = -271.62354564 Ry Harris-Foulkes estimate = -271.62354567 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 4.4 total cpu time spent up to now is 44.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -38.0831 -38.0831 -17.0690 -17.0690 -16.5638 -16.5638 -16.5638 -16.5638 3.1554 3.1554 5.6315 5.6315 5.6315 5.6315 5.6438 5.6438 5.6438 5.6438 5.9288 5.9288 6.8597 6.8597 6.8597 6.8597 7.1518 7.1518 7.5533 7.5533 7.5533 7.5533 11.2047 11.2047 11.4131 11.4131 11.4131 11.4131 13.4465 13.4465 13.4465 13.4465 14.7631 14.7633 14.7902 14.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2899 PWs) bands (ev): -38.0830 -38.0830 -17.0695 -17.0695 -16.5650 -16.5650 -16.5639 -16.5639 3.3811 3.3811 5.6179 5.6179 5.6211 5.6211 5.7206 5.7206 5.7634 5.7634 5.9695 5.9695 6.8293 6.8293 6.8383 6.8383 7.1204 7.1204 7.4132 7.4132 7.4323 7.4323 10.5080 10.5080 11.3945 11.3945 11.5104 11.5104 13.1647 13.1647 13.1656 13.1656 14.0417 14.0417 15.2410 15.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9509 0.9509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2926 PWs) bands (ev): -38.0828 -38.0828 -17.0707 -17.0707 -16.5679 -16.5679 -16.5641 -16.5641 3.9922 3.9922 5.6790 5.6790 5.7150 5.7150 5.8821 5.8821 5.9569 5.9569 6.1150 6.1150 6.7470 6.7470 6.7522 6.7522 7.0148 7.0148 7.0740 7.0740 7.1462 7.1462 8.9580 8.9580 11.5117 11.5117 11.5774 11.5774 13.0621 13.0621 13.0769 13.0769 13.6972 13.6972 14.6036 14.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9466 0.9466 0.1240 0.1240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2938 PWs) bands (ev): -38.0826 -38.0826 -17.0717 -17.0717 -16.5701 -16.5701 -16.5642 -16.5642 4.6732 4.6732 5.8432 5.8432 5.8731 5.8731 6.1431 6.1431 6.1579 6.1579 6.2915 6.2915 6.6196 6.6196 6.6657 6.6657 6.7029 6.7029 6.8593 6.8593 6.8840 6.8840 7.6072 7.6072 11.4575 11.4575 11.4737 11.4737 13.4740 13.4740 13.4915 13.4915 13.5040 13.5040 13.7891 13.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2899 PWs) bands (ev): -38.0830 -38.0830 -17.0695 -17.0695 -16.5650 -16.5650 -16.5639 -16.5639 3.3811 3.3811 5.6179 5.6179 5.6211 5.6211 5.7206 5.7206 5.7634 5.7634 5.9695 5.9695 6.8293 6.8293 6.8383 6.8383 7.1204 7.1204 7.4132 7.4132 7.4323 7.4323 10.5080 10.5080 11.3945 11.3945 11.5104 11.5104 13.1647 13.1647 13.1656 13.1656 14.0417 14.0417 15.2411 15.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9509 0.9509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2918 PWs) bands (ev): -38.0830 -38.0830 -17.0697 -17.0697 -16.5652 -16.5652 -16.5642 -16.5642 3.4548 3.4548 5.5192 5.5192 5.6925 5.6925 5.7319 5.7319 5.8133 5.8133 5.9908 5.9908 6.8095 6.8095 6.8446 6.8446 7.1176 7.1176 7.2303 7.2303 7.5470 7.5470 10.9735 10.9735 11.1388 11.1388 11.1538 11.1538 12.5038 12.5038 13.3688 13.3688 14.3518 14.3518 15.0973 15.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 0.2916 ( 2922 PWs) bands (ev): -38.0828 -38.0828 -17.0707 -17.0707 -16.5673 -16.5673 -16.5645 -16.5645 3.9301 3.9301 5.4882 5.4882 5.7750 5.7750 5.8582 5.8582 5.9866 5.9866 6.1178 6.1178 6.7436 6.7436 6.7721 6.7721 6.9167 6.9167 7.0668 7.0668 7.4037 7.4037 9.7263 9.7263 10.9994 10.9994 11.4151 11.4151 12.2046 12.2046 13.2703 13.2703 14.2240 14.2240 14.7548 14.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 0.4666 ( 2927 PWs) bands (ev): -38.0826 -38.0826 -17.0717 -17.0717 -16.5695 -16.5695 -16.5648 -16.5648 4.5703 4.5703 5.6449 5.6449 5.9199 5.9199 6.0071 6.0071 6.1824 6.1824 6.3042 6.3042 6.5567 6.5567 6.6509 6.6509 6.7889 6.7889 6.9745 6.9745 7.0754 7.0754 8.2435 8.2435 11.0491 11.0491 11.1261 11.1261 12.6329 12.6329 13.4513 13.4513 13.6863 13.6863 14.3660 14.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.5832 ( 2940 PWs) bands (ev): -38.0825 -38.0825 -17.0720 -17.0720 -16.5701 -16.5701 -16.5650 -16.5650 4.7977 4.7977 5.8831 5.8831 5.9263 5.9263 6.0562 6.0562 6.3157 6.3157 6.3606 6.3606 6.4986 6.4986 6.6267 6.6267 6.7276 6.7276 6.7985 6.7985 7.1386 7.1386 7.5415 7.5415 10.6728 10.6728 11.3833 11.3833 13.0484 13.0484 13.4336 13.4336 13.4960 13.4960 14.3505 14.3505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.4082 ( 2931 PWs) bands (ev): -38.0826 -38.0826 -17.0714 -17.0714 -16.5688 -16.5688 -16.5648 -16.5648 4.3617 4.3617 5.6575 5.6575 5.8430 5.8430 5.9506 5.9506 6.1240 6.1240 6.2542 6.2542 6.6721 6.6721 6.7174 6.7174 6.8226 6.8226 6.9305 6.9305 7.0386 7.0386 8.7600 8.7600 10.4161 10.4161 11.8317 11.8317 12.8026 12.8026 13.3792 13.3792 13.7922 13.7922 14.4044 14.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.2333 ( 2924 PWs) bands (ev): -38.0829 -38.0829 -17.0703 -17.0703 -16.5666 -16.5666 -16.5643 -16.5643 3.7332 3.7332 5.5742 5.5742 5.7029 5.7029 5.8047 5.8047 5.9020 5.9020 6.0642 6.0642 6.7693 6.7693 6.8053 6.8053 7.0733 7.0733 7.1317 7.1317 7.3326 7.3326 10.0999 10.0999 10.5114 10.5114 12.0332 12.0332 12.5487 12.5487 13.2428 13.2428 14.2310 14.2310 14.9528 14.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.1166 ( 2926 PWs) bands (ev): -38.0828 -38.0828 -17.0707 -17.0707 -16.5679 -16.5679 -16.5641 -16.5641 3.9922 3.9922 5.6790 5.6790 5.7150 5.7150 5.8821 5.8821 5.9569 5.9569 6.1150 6.1150 6.7470 6.7470 6.7522 6.7522 7.0148 7.0148 7.0740 7.0740 7.1462 7.1462 8.9580 8.9580 11.5117 11.5117 11.5774 11.5774 13.0621 13.0621 13.0769 13.0769 13.6972 13.6972 14.6036 14.6036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9466 0.9466 0.1240 0.1240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2922 PWs) bands (ev): -38.0828 -38.0828 -17.0707 -17.0707 -16.5673 -16.5673 -16.5645 -16.5645 3.9301 3.9301 5.4882 5.4882 5.7750 5.7750 5.8582 5.8582 5.9866 5.9866 6.1178 6.1178 6.7436 6.7436 6.7721 6.7721 6.9167 6.9167 7.0668 7.0668 7.4037 7.4037 9.7263 9.7263 10.9994 10.9994 11.4151 11.4151 12.2046 12.2046 13.2703 13.2703 14.2240 14.2240 14.7548 14.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.2333 ( 2922 PWs) bands (ev): -38.0827 -38.0827 -17.0712 -17.0712 -16.5682 -16.5682 -16.5650 -16.5650 4.2246 4.2246 5.3420 5.3420 5.8112 5.8112 5.9395 5.9395 6.1342 6.1342 6.2145 6.2145 6.5764 6.5764 6.7274 6.7274 6.7969 6.7969 7.0991 7.0991 7.5365 7.5365 10.5752 10.5752 10.7113 10.7113 10.8208 10.8208 10.8868 10.8868 13.1867 13.1867 14.4606 14.4607 14.4616 14.4616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2938 PWs) bands (ev): -38.0825 -38.0825 -17.0721 -17.0721 -16.5696 -16.5696 -16.5656 -16.5656 4.6469 4.6469 5.4464 5.4464 5.9017 5.9017 5.9699 5.9699 6.2423 6.2423 6.3836 6.3836 6.4468 6.4468 6.6489 6.6489 6.8782 6.8782 7.0640 7.0640 7.3859 7.3859 9.2987 9.2987 10.1749 10.1749 10.6544 10.6544 11.5294 11.5294 13.2286 13.2286 13.7678 13.7678 14.0131 14.0131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8279 0.8279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2946 PWs) bands (ev): -38.0824 -38.0824 -17.0725 -17.0725 -16.5699 -16.5699 -16.5663 -16.5663 4.8378 4.8378 5.7976 5.7976 5.8832 5.8832 6.0057 6.0057 6.1906 6.1906 6.4095 6.4095 6.5414 6.5414 6.6285 6.6285 6.8799 6.8799 7.0489 7.0489 7.6646 7.6646 7.9651 7.9651 9.5385 9.5385 10.9597 10.9597 12.0364 12.0364 13.4478 13.4478 13.5887 13.5887 13.8423 13.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.4666 ( 2942 PWs) bands (ev): -38.0825 -38.0825 -17.0722 -17.0722 -16.5695 -16.5695 -16.5660 -16.5660 4.7331 4.7331 5.7622 5.7622 5.9624 5.9624 5.9923 5.9923 6.3287 6.3287 6.4104 6.4104 6.5536 6.5536 6.6439 6.6439 6.7396 6.7396 6.8963 6.8963 7.0142 7.0142 8.8694 8.8694 9.1421 9.1421 11.4388 11.4388 12.7574 12.7574 13.0797 13.0797 13.5999 13.5999 13.9302 13.9302 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2931 PWs) bands (ev): -38.0826 -38.0826 -17.0714 -17.0714 -16.5688 -16.5688 -16.5648 -16.5648 4.3617 4.3617 5.6575 5.6575 5.8430 5.8430 5.9506 5.9506 6.1240 6.1240 6.2542 6.2542 6.6721 6.6721 6.7174 6.7174 6.8226 6.8226 6.9305 6.9305 7.0386 7.0386 8.7600 8.7600 10.4161 10.4161 11.8317 11.8317 12.8026 12.8026 13.3792 13.3792 13.7922 13.7922 14.4044 14.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.1750 ( 2938 PWs) bands (ev): -38.0826 -38.0826 -17.0717 -17.0717 -16.5701 -16.5701 -16.5642 -16.5642 4.6732 4.6732 5.8432 5.8432 5.8731 5.8731 6.1431 6.1431 6.1579 6.1579 6.2915 6.2915 6.6196 6.6196 6.6657 6.6657 6.7029 6.7029 6.8593 6.8593 6.8840 6.8840 7.6072 7.6072 11.4575 11.4575 11.4737 11.4737 13.4740 13.4740 13.4915 13.4915 13.5040 13.5040 13.7891 13.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2927 PWs) bands (ev): -38.0826 -38.0826 -17.0717 -17.0717 -16.5695 -16.5695 -16.5648 -16.5648 4.5703 4.5703 5.6449 5.6449 5.9199 5.9199 6.0071 6.0071 6.1824 6.1824 6.3042 6.3042 6.5567 6.5567 6.6509 6.6509 6.7889 6.7889 6.9745 6.9745 7.0754 7.0754 8.2435 8.2435 11.0491 11.0491 11.1261 11.1261 12.6329 12.6329 13.4513 13.4513 13.6863 13.6863 14.3660 14.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949 0.1750 ( 2938 PWs) bands (ev): -38.0825 -38.0825 -17.0721 -17.0721 -16.5696 -16.5696 -16.5656 -16.5656 4.6469 4.6469 5.4464 5.4464 5.9017 5.9017 5.9699 5.9699 6.2423 6.2423 6.3836 6.3836 6.4468 6.4468 6.6489 6.6489 6.8782 6.8782 7.0640 7.0640 7.3859 7.3859 9.2987 9.2987 10.1749 10.1749 10.6544 10.6544 11.5294 11.5294 13.2286 13.2286 13.7678 13.7678 14.0131 14.0131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8279 0.8279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2946 PWs) bands (ev): -38.0824 -38.0824 -17.0725 -17.0725 -16.5706 -16.5706 -16.5657 -16.5657 4.7454 4.7454 5.4890 5.4890 5.8868 5.8868 5.9080 5.9080 6.3996 6.3996 6.4267 6.4267 6.4885 6.4885 6.6677 6.6677 6.8957 6.8957 7.1136 7.1136 7.5405 7.5405 9.2503 9.2503 10.3274 10.3274 10.4616 10.4616 10.6570 10.6570 13.0324 13.0324 13.7067 13.7068 13.7340 13.7340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2942 PWs) bands (ev): -38.0824 -38.0824 -17.0727 -17.0727 -16.5706 -16.5706 -16.5662 -16.5662 4.8053 4.8053 5.6550 5.6550 5.8378 5.8378 5.9545 5.9545 6.2711 6.2711 6.4875 6.4875 6.5198 6.5198 6.5947 6.5947 7.0446 7.0446 7.3236 7.3236 7.4998 7.4998 8.8953 8.8953 9.2552 9.2552 10.5361 10.5361 11.3297 11.3297 13.2103 13.2103 13.5622 13.5622 13.6219 13.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2946 PWs) bands (ev): -38.0824 -38.0824 -17.0725 -17.0725 -16.5699 -16.5699 -16.5663 -16.5663 4.8378 4.8378 5.7976 5.7976 5.8832 5.8832 6.0057 6.0057 6.1906 6.1906 6.4095 6.4095 6.5414 6.5414 6.6285 6.6285 6.8799 6.8799 7.0489 7.0489 7.6646 7.6646 7.9651 7.9651 9.5385 9.5385 10.9597 10.9597 12.0364 12.0364 13.4478 13.4478 13.5887 13.5887 13.8423 13.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.3499 ( 2940 PWs) bands (ev): -38.0825 -38.0825 -17.0720 -17.0720 -16.5701 -16.5701 -16.5650 -16.5650 4.7977 4.7977 5.8831 5.8831 5.9263 5.9263 6.0562 6.0562 6.3157 6.3157 6.3606 6.3606 6.4986 6.4986 6.6267 6.6267 6.7276 6.7276 6.7985 6.7985 7.1386 7.1386 7.5415 7.5415 10.6728 10.6728 11.3833 11.3833 13.0484 13.0484 13.4336 13.4336 13.4960 13.4960 14.3505 14.3505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.1750 ( 2922 PWs) bands (ev): -38.0828 -38.0828 -17.0707 -17.0707 -16.5673 -16.5673 -16.5645 -16.5645 3.9301 3.9301 5.4882 5.4882 5.7750 5.7750 5.8582 5.8582 5.9866 5.9866 6.1178 6.1178 6.7436 6.7436 6.7721 6.7721 6.9167 6.9167 7.0668 7.0668 7.4037 7.4037 9.7263 9.7263 10.9994 10.9994 11.4151 11.4151 12.2046 12.2046 13.2703 13.2703 14.2240 14.2240 14.7548 14.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.0000 ( 2924 PWs) bands (ev): -38.0829 -38.0829 -17.0703 -17.0703 -16.5666 -16.5666 -16.5643 -16.5643 3.7332 3.7332 5.5742 5.5742 5.7029 5.7029 5.8047 5.8047 5.9020 5.9020 6.0642 6.0642 6.7693 6.7693 6.8053 6.8053 7.0733 7.0733 7.1317 7.1317 7.3326 7.3326 10.0999 10.0999 10.5114 10.5114 12.0332 12.0332 12.5488 12.5488 13.2428 13.2428 14.2310 14.2310 14.9528 14.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474 0.3499 ( 2939 PWs) bands (ev): -38.0826 -38.0826 -17.0716 -17.0716 -16.5687 -16.5687 -16.5653 -16.5653 4.4071 4.4071 5.4974 5.4974 5.8697 5.8697 5.9691 5.9691 6.1644 6.1644 6.2782 6.2782 6.5703 6.5703 6.6917 6.6917 6.8035 6.8035 7.0130 7.0130 7.2393 7.2393 9.5969 9.5969 9.7798 9.7798 11.3889 11.3889 12.1911 12.1911 13.3219 13.3219 13.8638 13.8638 14.3030 14.3030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.6999 ( 2941 PWs) bands (ev): -38.0825 -38.0825 -17.0722 -17.0722 -16.5697 -16.5697 -16.5660 -16.5660 4.7888 4.7888 5.7305 5.7305 5.9478 5.9478 5.9775 5.9775 6.2771 6.2771 6.4235 6.4235 6.5166 6.5166 6.6333 6.6333 6.8257 6.8257 6.9321 6.9321 7.2258 7.2258 8.2873 8.2873 9.9102 9.9102 10.7946 10.7946 12.7006 12.7006 13.2015 13.2015 13.5152 13.5152 13.9666 13.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.2333 ( 2927 PWs) bands (ev): -38.0826 -38.0826 -17.0717 -17.0717 -16.5695 -16.5695 -16.5648 -16.5648 4.5703 4.5703 5.6449 5.6449 5.9199 5.9199 6.0071 6.0071 6.1824 6.1824 6.3042 6.3042 6.5567 6.5567 6.6509 6.6509 6.7889 6.7889 6.9745 6.9745 7.0754 7.0754 8.2435 8.2435 11.0491 11.0491 11.1261 11.1261 12.6329 12.6329 13.4513 13.4513 13.6863 13.6863 14.3660 14.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.0583 ( 2931 PWs) bands (ev): -38.0826 -38.0826 -17.0714 -17.0714 -16.5688 -16.5688 -16.5648 -16.5648 4.3617 4.3617 5.6575 5.6575 5.8430 5.8430 5.9506 5.9506 6.1240 6.1240 6.2542 6.2542 6.6721 6.6721 6.7174 6.7174 6.8226 6.8226 6.9305 6.9305 7.0386 7.0386 8.7600 8.7600 10.4161 10.4161 11.8317 11.8317 12.8026 12.8026 13.3792 13.3792 13.7922 13.7922 14.4044 14.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.1166 ( 2939 PWs) bands (ev): -38.0826 -38.0826 -17.0716 -17.0716 -16.5687 -16.5687 -16.5653 -16.5653 4.4071 4.4071 5.4974 5.4974 5.8697 5.8697 5.9691 5.9691 6.1644 6.1644 6.2782 6.2782 6.5703 6.5703 6.6917 6.6917 6.8035 6.8035 7.0130 7.0130 7.2393 7.2393 9.5969 9.5969 9.7798 9.7798 11.3889 11.3889 12.1911 12.1911 13.3219 13.3219 13.8638 13.8638 14.3030 14.3030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.2916 ( 2938 PWs) bands (ev): -38.0825 -38.0825 -17.0721 -17.0721 -16.5696 -16.5696 -16.5656 -16.5656 4.6469 4.6469 5.4464 5.4464 5.9017 5.9017 5.9699 5.9699 6.2423 6.2423 6.3836 6.3836 6.4468 6.4468 6.6489 6.6489 6.8782 6.8782 7.0640 7.0640 7.3859 7.3859 9.2987 9.2987 10.1749 10.1749 10.6544 10.6544 11.5294 11.5294 13.2286 13.2286 13.7678 13.7679 14.0131 14.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8279 0.8279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2934 PWs) bands (ev): -38.0824 -38.0824 -17.0725 -17.0725 -16.5700 -16.5700 -16.5663 -16.5663 4.8143 4.8143 5.6339 5.6339 5.8833 5.8833 5.9599 5.9599 6.2165 6.2165 6.4448 6.4448 6.5488 6.5488 6.6210 6.6210 6.9929 6.9929 7.1970 7.1970 7.3916 7.3916 9.1997 9.1997 9.4208 9.4208 9.8455 9.8455 12.0337 12.0337 13.2457 13.2457 13.4275 13.4275 13.7528 13.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.5832 ( 2939 PWs) bands (ev): -38.0824 -38.0824 -17.0726 -17.0726 -16.5697 -16.5697 -16.5669 -16.5669 4.8726 4.8726 5.7560 5.7560 5.8720 5.8720 5.9323 5.9323 6.3124 6.3124 6.4346 6.4346 6.5949 6.5949 6.6560 6.6560 6.8835 6.8835 6.9213 6.9213 7.9835 7.9835 8.4562 8.4562 9.0103 9.0103 10.0382 10.0382 12.5631 12.5631 13.1466 13.1466 13.4760 13.4760 13.7245 13.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.4082 ( 2941 PWs) bands (ev): -38.0825 -38.0825 -17.0722 -17.0722 -16.5697 -16.5697 -16.5660 -16.5660 4.7888 4.7888 5.7305 5.7305 5.9478 5.9478 5.9775 5.9775 6.2771 6.2771 6.4235 6.4235 6.5166 6.5166 6.6333 6.6333 6.8257 6.8257 6.9321 6.9321 7.2258 7.2258 8.2873 8.2873 9.9102 9.9102 10.7946 10.7946 12.7006 12.7006 13.2015 13.2015 13.5152 13.5152 13.9666 13.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.1166 ( 2940 PWs) bands (ev): -38.0825 -38.0825 -17.0720 -17.0720 -16.5701 -16.5701 -16.5650 -16.5650 4.7977 4.7977 5.8831 5.8831 5.9263 5.9263 6.0562 6.0562 6.3157 6.3157 6.3606 6.3606 6.4986 6.4986 6.6267 6.6267 6.7276 6.7276 6.7985 6.7985 7.1386 7.1386 7.5415 7.5415 10.6728 10.6728 11.3833 11.3833 13.0484 13.0484 13.4336 13.4336 13.4960 13.4960 14.3505 14.3505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.4666 ( 2941 PWs) bands (ev): -38.0825 -38.0825 -17.0722 -17.0722 -16.5697 -16.5697 -16.5660 -16.5660 4.7888 4.7888 5.7305 5.7305 5.9478 5.9478 5.9775 5.9775 6.2771 6.2771 6.4235 6.4235 6.5166 6.5166 6.6333 6.6333 6.8257 6.8257 6.9321 6.9321 7.2258 7.2258 8.2873 8.2873 9.9102 9.9102 10.7946 10.7946 12.7006 12.7006 13.2015 13.2015 13.5152 13.5152 13.9666 13.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.6415 ( 2934 PWs) bands (ev): -38.0824 -38.0824 -17.0725 -17.0725 -16.5700 -16.5700 -16.5663 -16.5663 4.8143 4.8143 5.6339 5.6339 5.8833 5.8833 5.9599 5.9599 6.2165 6.2165 6.4448 6.4448 6.5488 6.5488 6.6210 6.6210 6.9929 6.9929 7.1970 7.1970 7.3916 7.3916 9.1997 9.1997 9.4208 9.4208 9.8455 9.8455 12.0337 12.0337 13.2457 13.2457 13.4275 13.4275 13.7528 13.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774-0.4082 ( 2942 PWs) bands (ev): -38.0824 -38.0824 -17.0727 -17.0727 -16.5706 -16.5706 -16.5662 -16.5662 4.8053 4.8053 5.6550 5.6550 5.8378 5.8378 5.9545 5.9545 6.2711 6.2711 6.4875 6.4875 6.5198 6.5198 6.5947 6.5947 7.0446 7.0446 7.3236 7.3236 7.4998 7.4998 8.8953 8.8953 9.2552 9.2552 10.5361 10.5361 11.3297 11.3297 13.2103 13.2103 13.5622 13.5622 13.6220 13.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.0583 ( 2946 PWs) bands (ev): -38.0824 -38.0824 -17.0725 -17.0725 -16.5699 -16.5699 -16.5663 -16.5663 4.8378 4.8378 5.7976 5.7976 5.8832 5.8832 6.0057 6.0057 6.1906 6.1906 6.4095 6.4095 6.5414 6.5414 6.6285 6.6285 6.8799 6.8799 7.0489 7.0489 7.6646 7.6646 7.9651 7.9651 9.5385 9.5385 10.9597 10.9597 12.0364 12.0364 13.4478 13.4478 13.5887 13.5887 13.8423 13.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.2333 ( 2941 PWs) bands (ev): -38.0825 -38.0825 -17.0722 -17.0722 -16.5697 -16.5697 -16.5660 -16.5660 4.7888 4.7888 5.7305 5.7305 5.9478 5.9478 5.9775 5.9775 6.2771 6.2771 6.4235 6.4235 6.5166 6.5166 6.6333 6.6333 6.8257 6.8257 6.9321 6.9321 7.2258 7.2258 8.2873 8.2873 9.9102 9.9102 10.7946 10.7946 12.7006 12.7006 13.2015 13.2015 13.5152 13.5152 13.9666 13.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.4082 ( 2942 PWs) bands (ev): -38.0825 -38.0825 -17.0722 -17.0722 -16.5695 -16.5695 -16.5660 -16.5660 4.7331 4.7331 5.7622 5.7622 5.9624 5.9624 5.9923 5.9923 6.3287 6.3287 6.4104 6.4104 6.5536 6.5536 6.6439 6.6439 6.7396 6.7396 6.8963 6.8963 7.0142 7.0142 8.8694 8.8694 9.1421 9.1421 11.4388 11.4388 12.7574 12.7574 13.0797 13.0797 13.5999 13.5999 13.9302 13.9302 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2939 PWs) bands (ev): -38.0824 -38.0824 -17.0726 -17.0726 -16.5697 -16.5697 -16.5669 -16.5669 4.8726 4.8726 5.7560 5.7560 5.8720 5.8720 5.9323 5.9323 6.3124 6.3124 6.4346 6.4346 6.5949 6.5949 6.6560 6.6560 6.8835 6.8835 6.9213 6.9213 7.9835 7.9835 8.4562 8.4562 9.0103 9.0103 10.0382 10.0382 12.5631 12.5631 13.1466 13.1466 13.4760 13.4760 13.7245 13.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 11.5508 ev ! total energy = -271.62354566 Ry Harris-Foulkes estimate = -271.62354567 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.65293846 Ry hartree contribution = 58.17597858 Ry xc contribution = -64.76354310 Ry ewald contribution = -204.38294033 Ry smearing contrib. (-TS) = -0.00010235 Ry convergence has been achieved in 8 iterations Writing output data file ScAlAg2.save init_run : 1.62s CPU 1.72s WALL ( 1 calls) electrons : 38.97s CPU 39.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.36s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.41s CPU 32.99s WALL ( 9 calls) sum_band : 5.72s CPU 5.77s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.81s CPU 0.84s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 836 calls) cegterg : 31.08s CPU 31.45s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.63s WALL ( 396 calls) addusdens : 0.60s CPU 0.61s WALL ( 9 calls) Called by *egterg: h_psi : 20.00s CPU 20.10s WALL ( 2029 calls) s_psi : 1.26s CPU 1.26s WALL ( 2029 calls) g_psi : 0.03s CPU 0.04s WALL ( 1589 calls) cdiaghg : 8.74s CPU 8.97s WALL ( 1941 calls) cegterg:over : 0.68s CPU 0.74s WALL ( 1589 calls) cegterg:upda : 0.62s CPU 0.61s WALL ( 1589 calls) cegterg:last : 0.27s CPU 0.26s WALL ( 436 calls) cdiaghg:chol : 0.49s CPU 0.51s WALL ( 1941 calls) cdiaghg:inve : 0.23s CPU 0.27s WALL ( 1941 calls) cdiaghg:para : 0.52s CPU 0.52s WALL ( 3882 calls) Called by h_psi: h_psi:vloc : 17.22s CPU 17.38s WALL ( 2029 calls) h_psi:vnl : 2.75s CPU 2.68s WALL ( 2029 calls) add_vuspsi : 1.51s CPU 1.45s WALL ( 2029 calls) General routines calbec : 1.56s CPU 1.54s WALL ( 2425 calls) fft : 0.14s CPU 0.14s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 18.38s CPU 18.75s WALL ( 244572 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 6.66s CPU 6.93s WALL ( 244917 calls) PWSCF : 44.52s CPU 46.64s WALL This run was terminated on: 14:39:10 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=