Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:30:22 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 38 27 8 944 558 93 Max 39 28 9 947 575 96 Sum 1393 979 301 34015 20395 3383 bravais-lattice index = 14 lattice parameter (alat) = 8.8205 a.u. unit-cell volume = 485.2502 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 8.820507 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 In 13.00 114.81800 In( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 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: 34015 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 154, 56) NL pseudopotentials 0.16 Mb ( 77, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 946) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 154, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 45.99254, renormalised to 46.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 2.4 total cpu time spent up to now is 13.2 secs total energy = -469.16411305 Ry Harris-Foulkes estimate = -469.27394046 Ry estimated scf accuracy < 0.14306345 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.8 secs total energy = -469.14034318 Ry Harris-Foulkes estimate = -469.37826117 Ry estimated scf accuracy < 0.65956628 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.9 total cpu time spent up to now is 23.5 secs total energy = -469.24034493 Ry Harris-Foulkes estimate = -469.24454905 Ry estimated scf accuracy < 0.00817248 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.2 total cpu time spent up to now is 29.4 secs total energy = -469.24287424 Ry Harris-Foulkes estimate = -469.24336154 Ry estimated scf accuracy < 0.00112587 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 2.2 total cpu time spent up to now is 34.1 secs total energy = -469.24310440 Ry Harris-Foulkes estimate = -469.24310554 Ry estimated scf accuracy < 0.00001997 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 2.9 total cpu time spent up to now is 38.8 secs total energy = -469.24310849 Ry Harris-Foulkes estimate = -469.24310839 Ry estimated scf accuracy < 0.00000056 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 43.6 secs total energy = -469.24310864 Ry Harris-Foulkes estimate = -469.24310864 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 3.3 total cpu time spent up to now is 48.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -29.7160 -29.7160 -10.7686 -10.7686 -9.3450 -9.3450 -9.3450 -9.3450 -2.1745 -2.1745 -2.1745 -2.1745 -1.3301 -1.3301 -1.3301 -1.3301 -1.3301 -1.3301 3.9077 3.9077 9.0253 9.0253 9.0253 9.0253 9.0638 9.0638 9.0638 9.0638 9.1493 9.1493 9.6804 9.6804 9.6804 9.6804 9.8209 9.8209 10.0655 10.0655 10.0655 10.0655 12.2994 12.2994 12.3180 12.3180 12.3180 12.3180 15.0179 15.0179 15.0253 15.0253 15.1777 15.1777 15.1777 15.1777 15.4508 15.4508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9609 0.9609 0.8627 0.8627 0.8627 0.8627 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 0.1750 ( 2574 PWs) bands (ev): -29.7155 -29.7155 -10.7727 -10.7727 -9.3541 -9.3541 -9.3473 -9.3473 -2.1706 -2.1706 -2.1701 -2.1701 -1.3270 -1.3270 -1.3264 -1.3264 -1.3230 -1.3230 4.1547 4.1547 8.9431 8.9431 8.9593 8.9593 9.0205 9.0205 9.1828 9.1828 9.2130 9.2130 9.6621 9.6621 9.6922 9.6922 9.8203 9.8203 9.9873 9.9873 9.9995 9.9995 11.2708 11.2708 12.3317 12.3317 12.3626 12.3626 14.2774 14.2774 14.3881 14.3881 14.5137 14.5137 16.0418 16.0418 16.5408 16.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6960 0.6960 0.1914 0.1914 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 0.3499 ( 2557 PWs) bands (ev): -29.7146 -29.7146 -10.7820 -10.7820 -9.3744 -9.3744 -9.3525 -9.3525 -2.1626 -2.1626 -2.1609 -2.1609 -1.3204 -1.3204 -1.3187 -1.3187 -1.3080 -1.3080 4.8535 4.8535 8.6634 8.6634 8.9149 8.9149 8.9756 8.9756 9.2937 9.2937 9.3069 9.3069 9.6066 9.6066 9.6660 9.6660 9.7588 9.7588 9.7678 9.7678 9.8542 9.8542 9.9683 9.9683 12.2209 12.2209 12.2774 12.2774 14.0450 14.0450 14.2805 14.2805 14.3316 14.3316 16.3428 16.3428 17.8477 17.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9920 0.9920 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 0.5249 ( 2560 PWs) bands (ev): -29.7138 -29.7138 -10.7895 -10.7895 -9.3903 -9.3903 -9.3567 -9.3567 -2.1562 -2.1562 -2.1535 -2.1535 -1.3152 -1.3152 -1.3125 -1.3125 -1.2959 -1.2959 5.8346 5.8346 7.5787 7.5787 8.9368 8.9368 9.0465 9.0465 9.2760 9.2760 9.4046 9.4046 9.4857 9.4857 9.5122 9.5122 9.5677 9.5677 9.7046 9.7046 9.7473 9.7473 9.8515 9.8515 12.0382 12.0382 12.0887 12.0887 14.0164 14.0164 14.9581 14.9581 15.0185 15.0185 15.0297 15.0297 16.5848 16.5849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2574 PWs) bands (ev): -29.7155 -29.7155 -10.7727 -10.7727 -9.3541 -9.3541 -9.3473 -9.3473 -2.1706 -2.1706 -2.1701 -2.1701 -1.3270 -1.3270 -1.3264 -1.3264 -1.3230 -1.3230 4.1547 4.1547 8.9431 8.9431 8.9593 8.9593 9.0205 9.0205 9.1828 9.1828 9.2130 9.2130 9.6621 9.6621 9.6922 9.6922 9.8203 9.8203 9.9873 9.9873 9.9995 9.9995 11.2708 11.2708 12.3317 12.3317 12.3626 12.3626 14.2774 14.2774 14.3881 14.3881 14.5137 14.5137 16.0418 16.0418 16.5408 16.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6960 0.6960 0.1914 0.1914 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 0.1166 ( 2585 PWs) bands (ev): -29.7154 -29.7154 -10.7739 -10.7739 -9.3559 -9.3559 -9.3488 -9.3488 -2.1733 -2.1733 -2.1662 -2.1662 -1.3308 -1.3308 -1.3229 -1.3229 -1.3204 -1.3204 4.2345 4.2345 8.7527 8.7527 9.0580 9.0580 9.1103 9.1103 9.1695 9.1695 9.2116 9.2116 9.6497 9.6497 9.6916 9.6916 9.8076 9.8076 9.8999 9.8999 10.0616 10.0616 11.8248 11.8248 11.9389 11.9389 11.9758 11.9758 13.0797 13.0797 15.1907 15.1907 15.8843 15.8843 15.9434 15.9434 16.1914 16.1915 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 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 0.2916 ( 2563 PWs) bands (ev): -29.7146 -29.7146 -10.7811 -10.7811 -9.3706 -9.3706 -9.3538 -9.3538 -2.1688 -2.1688 -2.1591 -2.1591 -1.3276 -1.3276 -1.3161 -1.3161 -1.3107 -1.3107 4.7726 4.7726 8.5343 8.5343 9.0535 9.0535 9.0990 9.0990 9.2331 9.2331 9.3305 9.3305 9.5066 9.5066 9.6883 9.6883 9.7363 9.7363 9.8255 9.8255 9.9666 9.9666 10.5437 10.5437 11.8263 11.8263 11.9911 11.9911 13.0103 13.0103 14.9937 14.9937 15.2475 15.2475 16.6859 16.6859 16.9510 16.9510 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 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 0.4666 ( 2549 PWs) bands (ev): -29.7138 -29.7138 -10.7889 -10.7889 -9.3860 -9.3860 -9.3594 -9.3594 -2.1606 -2.1606 -2.1542 -2.1542 -1.3197 -1.3197 -1.3113 -1.3113 -1.3010 -1.3010 5.6430 5.6430 8.0040 8.0040 8.8862 8.8862 9.0863 9.0863 9.2720 9.2720 9.3650 9.3650 9.4334 9.4334 9.6014 9.6014 9.6458 9.6458 9.7276 9.7276 9.7908 9.7908 9.9350 9.9350 11.6308 11.6308 11.8654 11.8654 13.5887 13.5887 15.0984 15.0984 15.2458 15.2458 15.4090 15.4090 16.4069 16.4069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2547 PWs) bands (ev): -29.7135 -29.7135 -10.7914 -10.7914 -9.3908 -9.3908 -9.3614 -9.3614 -2.1564 -2.1564 -2.1538 -2.1538 -1.3145 -1.3145 -1.3118 -1.3118 -1.2976 -1.2976 6.1572 6.1572 7.4953 7.4953 8.8706 8.8706 9.0570 9.0570 9.2637 9.2637 9.3971 9.3971 9.4351 9.4351 9.5364 9.5364 9.5922 9.5922 9.7122 9.7122 9.7493 9.7493 9.8733 9.8733 11.3347 11.3347 12.0582 12.0582 14.1205 14.1205 14.8458 14.8458 14.8884 14.8884 15.5664 15.5664 16.4062 16.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2557 PWs) bands (ev): -29.7140 -29.7140 -10.7867 -10.7867 -9.3816 -9.3816 -9.3580 -9.3580 -2.1622 -2.1622 -2.1553 -2.1553 -1.3180 -1.3180 -1.3162 -1.3162 -1.3025 -1.3025 5.3360 5.3360 8.3444 8.3444 8.9247 8.9247 9.0520 9.0520 9.2517 9.2517 9.3850 9.3850 9.4657 9.4657 9.5405 9.5405 9.6531 9.6531 9.7291 9.7291 9.7959 9.7959 10.0921 10.0921 11.1307 11.1307 12.5052 12.5052 13.8600 13.8600 14.9595 14.9595 15.0467 15.0467 15.3615 15.3615 16.6829 16.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2575 PWs) bands (ev): -29.7149 -29.7149 -10.7784 -10.7784 -9.3654 -9.3654 -9.3517 -9.3517 -2.1686 -2.1686 -2.1625 -2.1625 -1.3241 -1.3241 -1.3228 -1.3228 -1.3133 -1.3133 4.5494 4.5494 8.7678 8.7678 8.8916 8.8916 9.1467 9.1467 9.1843 9.1843 9.3149 9.3149 9.6161 9.6161 9.6890 9.6890 9.8040 9.8040 9.8505 9.8505 9.8747 9.8747 10.8545 10.8545 11.2432 11.2432 12.9511 12.9511 13.3244 13.3244 14.5132 14.5132 15.6230 15.6230 15.6614 15.6614 17.0094 17.0094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2557 PWs) bands (ev): -29.7146 -29.7146 -10.7820 -10.7820 -9.3744 -9.3744 -9.3525 -9.3525 -2.1626 -2.1626 -2.1609 -2.1609 -1.3204 -1.3204 -1.3187 -1.3187 -1.3080 -1.3080 4.8535 4.8535 8.6634 8.6634 8.9149 8.9149 8.9756 8.9756 9.2937 9.2937 9.3069 9.3069 9.6066 9.6066 9.6660 9.6660 9.7588 9.7588 9.7678 9.7678 9.8542 9.8542 9.9683 9.9683 12.2209 12.2209 12.2774 12.2774 14.0450 14.0450 14.2805 14.2805 14.3316 14.3316 16.3428 16.3428 17.8477 17.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9920 0.9920 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 0.0583 ( 2563 PWs) bands (ev): -29.7146 -29.7146 -10.7811 -10.7811 -9.3706 -9.3706 -9.3538 -9.3538 -2.1688 -2.1688 -2.1591 -2.1591 -1.3276 -1.3276 -1.3161 -1.3161 -1.3107 -1.3107 4.7726 4.7726 8.5343 8.5343 9.0535 9.0535 9.0990 9.0990 9.2331 9.2331 9.3305 9.3305 9.5066 9.5066 9.6883 9.6883 9.7363 9.7363 9.8255 9.8255 9.9666 9.9666 10.5437 10.5437 11.8263 11.8263 11.9911 11.9911 13.0103 13.0103 14.9937 14.9937 15.2475 15.2475 16.6859 16.6859 16.9511 16.9511 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 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 0.2333 ( 2558 PWs) bands (ev): -29.7141 -29.7141 -10.7848 -10.7848 -9.3767 -9.3767 -9.3573 -9.3573 -2.1714 -2.1714 -2.1563 -2.1563 -1.3329 -1.3329 -1.3110 -1.3110 -1.3087 -1.3087 5.1117 5.1117 8.2426 8.2426 9.1355 9.1355 9.1518 9.1518 9.2750 9.2750 9.3382 9.3382 9.3442 9.3442 9.6866 9.6866 9.7208 9.7208 9.8387 9.8387 10.0557 10.0557 11.3821 11.3821 11.5045 11.5045 11.5530 11.5530 11.6451 11.6451 15.2232 15.2232 16.0963 16.0963 16.3531 16.3531 16.4879 16.4879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2564 PWs) bands (ev): -29.7135 -29.7135 -10.7901 -10.7901 -9.3854 -9.3854 -9.3630 -9.3630 -2.1675 -2.1675 -2.1551 -2.1551 -1.3295 -1.3295 -1.3109 -1.3109 -1.3027 -1.3027 5.7554 5.7554 8.0360 8.0360 8.8901 8.8901 9.1777 9.1777 9.3189 9.3189 9.3567 9.3567 9.3994 9.3994 9.6185 9.6185 9.7039 9.7039 9.7965 9.7965 9.9569 9.9569 10.4137 10.4137 11.0321 11.0321 11.6453 11.6453 12.3150 12.3150 15.3072 15.3072 15.3416 15.3416 15.9321 15.9321 16.4966 16.4966 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 0.8867 0.8867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2559 PWs) bands (ev): -29.7132 -29.7132 -10.7931 -10.7931 -9.3882 -9.3882 -9.3686 -9.3686 -2.1599 -2.1599 -2.1565 -2.1565 -1.3202 -1.3202 -1.3119 -1.3119 -1.3009 -1.3009 6.3096 6.3096 7.9466 7.9466 8.5438 8.5438 9.1929 9.1929 9.2769 9.2769 9.3492 9.3492 9.4726 9.4726 9.5725 9.5725 9.6793 9.6793 9.7776 9.7776 9.8060 9.8060 9.9235 9.9235 10.6546 10.6546 11.8711 11.8711 12.8572 12.8572 14.9947 14.9947 15.2784 15.2784 16.1167 16.1167 16.2478 16.2478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2554 PWs) bands (ev): -29.7134 -29.7134 -10.7916 -10.7916 -9.3863 -9.3863 -9.3667 -9.3667 -2.1597 -2.1597 -2.1544 -2.1544 -1.3156 -1.3156 -1.3135 -1.3135 -1.3014 -1.3014 6.0240 6.0240 8.1888 8.1888 8.6113 8.6113 9.0600 9.0600 9.2150 9.2150 9.3736 9.3736 9.4536 9.4536 9.5384 9.5384 9.6401 9.6401 9.6891 9.6891 9.7704 9.7704 10.1607 10.1607 10.4541 10.4541 12.2228 12.2228 13.7887 13.7887 14.2488 14.2488 15.6731 15.6731 15.7394 15.7394 16.6906 16.6906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2557 PWs) bands (ev): -29.7140 -29.7140 -10.7867 -10.7867 -9.3816 -9.3816 -9.3580 -9.3580 -2.1622 -2.1622 -2.1553 -2.1553 -1.3180 -1.3180 -1.3162 -1.3162 -1.3025 -1.3025 5.3360 5.3360 8.3444 8.3444 8.9247 8.9247 9.0520 9.0520 9.2517 9.2517 9.3850 9.3850 9.4657 9.4657 9.5405 9.5405 9.6531 9.6531 9.7291 9.7291 9.7959 9.7959 10.0921 10.0921 11.1307 11.1307 12.5052 12.5052 13.8600 13.8600 14.9595 14.9595 15.0467 15.0467 15.3615 15.3615 16.6829 16.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2560 PWs) bands (ev): -29.7138 -29.7138 -10.7895 -10.7895 -9.3903 -9.3903 -9.3567 -9.3567 -2.1562 -2.1562 -2.1535 -2.1535 -1.3152 -1.3152 -1.3125 -1.3125 -1.2959 -1.2959 5.8346 5.8346 7.5787 7.5787 8.9368 8.9368 9.0465 9.0465 9.2760 9.2760 9.4046 9.4046 9.4857 9.4857 9.5122 9.5122 9.5677 9.5677 9.7046 9.7046 9.7473 9.7473 9.8515 9.8515 12.0382 12.0382 12.0887 12.0887 14.0164 14.0164 14.9581 14.9581 15.0185 15.0185 15.0297 15.0297 16.5848 16.5849 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 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 0.0000 ( 2549 PWs) bands (ev): -29.7138 -29.7138 -10.7889 -10.7889 -9.3860 -9.3860 -9.3594 -9.3594 -2.1606 -2.1606 -2.1542 -2.1542 -1.3197 -1.3197 -1.3113 -1.3113 -1.3010 -1.3010 5.6430 5.6430 8.0040 8.0040 8.8862 8.8862 9.0863 9.0863 9.2720 9.2720 9.3650 9.3650 9.4334 9.4334 9.6014 9.6014 9.6458 9.6458 9.7276 9.7276 9.7908 9.7908 9.9350 9.9350 11.6308 11.6308 11.8654 11.8654 13.5887 13.5887 15.0984 15.0984 15.2458 15.2458 15.4090 15.4090 16.4069 16.4069 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 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 ( 2564 PWs) bands (ev): -29.7135 -29.7135 -10.7901 -10.7901 -9.3854 -9.3854 -9.3630 -9.3630 -2.1675 -2.1675 -2.1551 -2.1551 -1.3295 -1.3295 -1.3109 -1.3109 -1.3027 -1.3027 5.7554 5.7554 8.0360 8.0360 8.8901 8.8901 9.1777 9.1777 9.3189 9.3189 9.3567 9.3567 9.3994 9.3994 9.6185 9.6185 9.7039 9.7039 9.7965 9.7965 9.9569 9.9569 10.4137 10.4137 11.0321 11.0321 11.6453 11.6453 12.3150 12.3150 15.3072 15.3072 15.3416 15.3416 15.9321 15.9321 16.4966 16.4966 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 0.8867 0.8867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2538 PWs) bands (ev): -29.7131 -29.7131 -10.7923 -10.7923 -9.3897 -9.3897 -9.3639 -9.3639 -2.1704 -2.1704 -2.1560 -2.1560 -1.3347 -1.3347 -1.3143 -1.3143 -1.2983 -1.2983 6.0735 6.0735 7.8825 7.8825 8.8524 8.8524 9.2016 9.2016 9.3628 9.3628 9.3891 9.3891 9.4046 9.4046 9.5942 9.5942 9.6054 9.6054 9.8317 9.8317 10.0573 10.0573 10.5395 10.5395 11.2199 11.2199 11.4991 11.4991 11.6697 11.6697 15.1304 15.1304 15.2516 15.2516 15.5503 15.5503 15.6112 15.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2548 PWs) bands (ev): -29.7130 -29.7130 -10.7936 -10.7936 -9.3900 -9.3900 -9.3675 -9.3675 -2.1670 -2.1670 -2.1567 -2.1567 -1.3302 -1.3302 -1.3148 -1.3148 -1.2981 -1.2981 6.3112 6.3112 7.9272 7.9272 8.6828 8.6828 9.2163 9.2163 9.3097 9.3097 9.4197 9.4197 9.4609 9.4609 9.5533 9.5533 9.6657 9.6657 9.8163 9.8163 9.9671 9.9671 10.3855 10.3855 10.4783 10.4783 11.6788 11.6788 12.0817 12.0817 15.2799 15.2799 15.4149 15.4149 15.4671 15.4671 15.5155 15.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2559 PWs) bands (ev): -29.7132 -29.7132 -10.7931 -10.7931 -9.3882 -9.3882 -9.3686 -9.3686 -2.1599 -2.1599 -2.1565 -2.1565 -1.3202 -1.3202 -1.3119 -1.3119 -1.3009 -1.3009 6.3096 6.3096 7.9466 7.9466 8.5438 8.5438 9.1929 9.1929 9.2769 9.2769 9.3492 9.3492 9.4726 9.4726 9.5725 9.5725 9.6793 9.6793 9.7776 9.7776 9.8060 9.8060 9.9235 9.9235 10.6546 10.6546 11.8711 11.8711 12.8572 12.8572 14.9947 14.9947 15.2784 15.2784 16.1167 16.1167 16.2478 16.2478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2547 PWs) bands (ev): -29.7135 -29.7135 -10.7914 -10.7914 -9.3908 -9.3908 -9.3614 -9.3614 -2.1563 -2.1563 -2.1538 -2.1538 -1.3145 -1.3145 -1.3118 -1.3118 -1.2976 -1.2976 6.1572 6.1572 7.4953 7.4953 8.8706 8.8706 9.0570 9.0570 9.2637 9.2637 9.3971 9.3971 9.4351 9.4351 9.5364 9.5364 9.5922 9.5922 9.7122 9.7122 9.7493 9.7493 9.8733 9.8733 11.3347 11.3347 12.0582 12.0582 14.1205 14.1205 14.8458 14.8458 14.8884 14.8884 15.5664 15.5664 16.4062 16.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2563 PWs) bands (ev): -29.7146 -29.7146 -10.7811 -10.7811 -9.3706 -9.3706 -9.3538 -9.3538 -2.1688 -2.1688 -2.1591 -2.1591 -1.3276 -1.3276 -1.3161 -1.3161 -1.3107 -1.3107 4.7726 4.7726 8.5343 8.5343 9.0535 9.0535 9.0990 9.0990 9.2331 9.2331 9.3305 9.3305 9.5066 9.5066 9.6883 9.6883 9.7363 9.7363 9.8255 9.8255 9.9666 9.9666 10.5437 10.5437 11.8263 11.8263 11.9911 11.9911 13.0103 13.0103 14.9937 14.9937 15.2475 15.2475 16.6859 16.6859 16.9510 16.9511 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 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 0.0000 ( 2575 PWs) bands (ev): -29.7149 -29.7149 -10.7784 -10.7784 -9.3654 -9.3654 -9.3517 -9.3517 -2.1686 -2.1686 -2.1625 -2.1625 -1.3241 -1.3241 -1.3228 -1.3228 -1.3133 -1.3133 4.5494 4.5494 8.7678 8.7678 8.8916 8.8916 9.1467 9.1467 9.1843 9.1843 9.3149 9.3149 9.6161 9.6161 9.6890 9.6890 9.8040 9.8040 9.8505 9.8505 9.8747 9.8747 10.8545 10.8545 11.2432 11.2432 12.9511 12.9511 13.3244 13.3244 14.5132 14.5132 15.6230 15.6230 15.6614 15.6614 17.0094 17.0094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2565 PWs) bands (ev): -29.7139 -29.7139 -10.7872 -10.7872 -9.3806 -9.3806 -9.3603 -9.3603 -2.1658 -2.1658 -2.1551 -2.1551 -1.3253 -1.3253 -1.3114 -1.3114 -1.3051 -1.3051 5.3833 5.3833 8.2830 8.2830 9.0267 9.0267 9.0896 9.0896 9.2351 9.2351 9.3869 9.3869 9.3974 9.3974 9.6391 9.6391 9.6827 9.6827 9.7571 9.7571 9.8537 9.8537 10.5601 10.5601 10.6765 10.6765 12.1631 12.1631 13.0351 13.0351 15.2557 15.2557 15.3729 15.3729 16.1210 16.1210 16.3033 16.3033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2563 PWs) bands (ev): -29.7133 -29.7133 -10.7921 -10.7921 -9.3875 -9.3875 -9.3667 -9.3667 -2.1599 -2.1599 -2.1551 -2.1551 -1.3198 -1.3198 -1.3092 -1.3092 -1.3024 -1.3024 6.1277 6.1277 7.9480 7.9480 8.6617 8.6617 9.1438 9.1438 9.2723 9.2723 9.3849 9.3849 9.4325 9.4325 9.5662 9.5662 9.6331 9.6331 9.7279 9.7279 9.7887 9.7887 10.0193 10.0193 10.8258 10.8258 11.6691 11.6691 13.7016 13.7016 14.4827 14.4827 15.3836 15.3836 15.9891 15.9891 16.5429 16.5429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2549 PWs) bands (ev): -29.7138 -29.7138 -10.7889 -10.7889 -9.3860 -9.3860 -9.3594 -9.3594 -2.1606 -2.1606 -2.1542 -2.1542 -1.3197 -1.3197 -1.3113 -1.3113 -1.3010 -1.3010 5.6430 5.6430 8.0040 8.0040 8.8862 8.8862 9.0863 9.0863 9.2720 9.2720 9.3650 9.3650 9.4334 9.4334 9.6014 9.6014 9.6458 9.6458 9.7276 9.7276 9.7908 9.7908 9.9350 9.9350 11.6308 11.6308 11.8654 11.8654 13.5887 13.5887 15.0984 15.0984 15.2458 15.2458 15.4090 15.4090 16.4069 16.4069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2557 PWs) bands (ev): -29.7140 -29.7140 -10.7867 -10.7867 -9.3816 -9.3816 -9.3580 -9.3580 -2.1622 -2.1622 -2.1553 -2.1553 -1.3180 -1.3180 -1.3162 -1.3162 -1.3025 -1.3025 5.3360 5.3360 8.3444 8.3444 8.9247 8.9247 9.0520 9.0520 9.2517 9.2517 9.3850 9.3850 9.4657 9.4657 9.5405 9.5405 9.6531 9.6531 9.7291 9.7291 9.7959 9.7959 10.0921 10.0921 11.1307 11.1307 12.5052 12.5052 13.8600 13.8600 14.9595 14.9595 15.0467 15.0467 15.3615 15.3615 16.6829 16.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2565 PWs) bands (ev): -29.7139 -29.7139 -10.7872 -10.7872 -9.3806 -9.3806 -9.3603 -9.3603 -2.1658 -2.1658 -2.1551 -2.1551 -1.3253 -1.3253 -1.3114 -1.3114 -1.3051 -1.3051 5.3833 5.3833 8.2830 8.2830 9.0267 9.0267 9.0896 9.0896 9.2351 9.2351 9.3869 9.3869 9.3974 9.3974 9.6391 9.6391 9.6827 9.6827 9.7571 9.7571 9.8537 9.8537 10.5601 10.5601 10.6765 10.6765 12.1631 12.1631 13.0351 13.0351 15.2557 15.2557 15.3729 15.3729 16.1210 16.1210 16.3033 16.3033 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 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 0.2916 ( 2564 PWs) bands (ev): -29.7135 -29.7135 -10.7901 -10.7901 -9.3854 -9.3854 -9.3630 -9.3630 -2.1675 -2.1675 -2.1551 -2.1551 -1.3295 -1.3295 -1.3109 -1.3109 -1.3027 -1.3027 5.7554 5.7554 8.0360 8.0360 8.8901 8.8901 9.1777 9.1777 9.3189 9.3189 9.3567 9.3567 9.3994 9.3994 9.6185 9.6185 9.7039 9.7039 9.7965 9.7965 9.9569 9.9569 10.4137 10.4137 11.0321 11.0321 11.6453 11.6453 12.3150 12.3150 15.3072 15.3072 15.3416 15.3416 15.9321 15.9321 16.4966 16.4966 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 0.8867 0.8867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2548 PWs) bands (ev): -29.7131 -29.7131 -10.7931 -10.7931 -9.3878 -9.3878 -9.3687 -9.3687 -2.1647 -2.1647 -2.1561 -2.1561 -1.3271 -1.3271 -1.3119 -1.3119 -1.3006 -1.3006 6.2285 6.2285 7.9963 7.9963 8.6459 8.6459 9.2117 9.2117 9.3283 9.3283 9.3931 9.3931 9.4722 9.4722 9.5715 9.5715 9.7165 9.7165 9.7794 9.7794 9.8525 9.8525 10.4619 10.4619 10.5952 10.5952 10.9680 10.9680 12.9225 12.9225 14.9175 14.9175 15.3647 15.3647 15.5757 15.5757 16.3283 16.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2547 PWs) bands (ev): -29.7130 -29.7130 -10.7939 -10.7939 -9.3863 -9.3863 -9.3728 -9.3728 -2.1594 -2.1594 -2.1579 -2.1579 -1.3221 -1.3221 -1.3093 -1.3093 -1.3029 -1.3029 6.4063 6.4063 8.2236 8.2236 8.3111 8.3111 9.2090 9.2090 9.3264 9.3264 9.3922 9.3922 9.5133 9.5133 9.5810 9.5810 9.6442 9.6442 9.7677 9.7677 9.8873 9.8873 10.0134 10.0134 10.4407 10.4407 11.0599 11.0599 13.5881 13.5881 14.4653 14.4653 15.4661 15.4661 15.5124 15.5124 16.5601 16.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2563 PWs) bands (ev): -29.7133 -29.7133 -10.7921 -10.7921 -9.3875 -9.3875 -9.3667 -9.3667 -2.1599 -2.1599 -2.1551 -2.1551 -1.3198 -1.3198 -1.3092 -1.3092 -1.3024 -1.3024 6.1277 6.1277 7.9480 7.9480 8.6617 8.6617 9.1438 9.1438 9.2723 9.2723 9.3849 9.3849 9.4325 9.4325 9.5662 9.5662 9.6331 9.6331 9.7279 9.7279 9.7887 9.7887 10.0193 10.0193 10.8258 10.8258 11.6691 11.6691 13.7016 13.7016 14.4827 14.4827 15.3836 15.3836 15.9891 15.9891 16.5429 16.5429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2547 PWs) bands (ev): -29.7135 -29.7135 -10.7914 -10.7914 -9.3908 -9.3908 -9.3614 -9.3614 -2.1563 -2.1563 -2.1538 -2.1538 -1.3145 -1.3145 -1.3118 -1.3118 -1.2976 -1.2976 6.1572 6.1572 7.4953 7.4953 8.8706 8.8706 9.0570 9.0570 9.2637 9.2637 9.3971 9.3971 9.4351 9.4351 9.5364 9.5364 9.5922 9.5922 9.7122 9.7122 9.7493 9.7493 9.8733 9.8733 11.3347 11.3347 12.0582 12.0582 14.1205 14.1205 14.8458 14.8458 14.8884 14.8884 15.5664 15.5664 16.4062 16.4062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2563 PWs) bands (ev): -29.7133 -29.7133 -10.7921 -10.7921 -9.3875 -9.3875 -9.3667 -9.3667 -2.1599 -2.1599 -2.1551 -2.1551 -1.3198 -1.3198 -1.3092 -1.3092 -1.3024 -1.3024 6.1277 6.1277 7.9480 7.9480 8.6617 8.6617 9.1438 9.1438 9.2723 9.2723 9.3849 9.3849 9.4325 9.4325 9.5662 9.5662 9.6331 9.6331 9.7279 9.7279 9.7887 9.7887 10.0193 10.0193 10.8258 10.8258 11.6691 11.6691 13.7016 13.7016 14.4827 14.4827 15.3836 15.3836 15.9891 15.9891 16.5429 16.5429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2548 PWs) bands (ev): -29.7131 -29.7131 -10.7931 -10.7931 -9.3878 -9.3878 -9.3687 -9.3687 -2.1647 -2.1647 -2.1561 -2.1561 -1.3271 -1.3271 -1.3119 -1.3119 -1.3006 -1.3006 6.2285 6.2285 7.9963 7.9963 8.6459 8.6459 9.2117 9.2117 9.3283 9.3283 9.3931 9.3931 9.4722 9.4722 9.5715 9.5715 9.7165 9.7165 9.7794 9.7794 9.8525 9.8525 10.4619 10.4619 10.5952 10.5952 10.9680 10.9680 12.9225 12.9225 14.9175 14.9175 15.3647 15.3647 15.5757 15.5757 16.3283 16.3283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2548 PWs) bands (ev): -29.7130 -29.7130 -10.7936 -10.7936 -9.3900 -9.3900 -9.3675 -9.3675 -2.1670 -2.1670 -2.1567 -2.1567 -1.3302 -1.3302 -1.3148 -1.3148 -1.2981 -1.2981 6.3112 6.3112 7.9272 7.9272 8.6828 8.6828 9.2163 9.2163 9.3097 9.3097 9.4197 9.4197 9.4609 9.4609 9.5533 9.5533 9.6657 9.6657 9.8163 9.8163 9.9671 9.9671 10.3855 10.3855 10.4783 10.4783 11.6788 11.6788 12.0817 12.0817 15.2798 15.2798 15.4149 15.4149 15.4671 15.4671 15.5155 15.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2559 PWs) bands (ev): -29.7132 -29.7132 -10.7931 -10.7931 -9.3882 -9.3882 -9.3686 -9.3686 -2.1599 -2.1599 -2.1565 -2.1565 -1.3202 -1.3202 -1.3119 -1.3119 -1.3009 -1.3009 6.3096 6.3096 7.9466 7.9466 8.5438 8.5438 9.1929 9.1929 9.2769 9.2769 9.3492 9.3492 9.4726 9.4726 9.5725 9.5725 9.6793 9.6793 9.7776 9.7776 9.8060 9.8060 9.9235 9.9235 10.6546 10.6546 11.8711 11.8711 12.8572 12.8572 14.9947 14.9947 15.2784 15.2784 16.1167 16.1167 16.2478 16.2478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2563 PWs) bands (ev): -29.7133 -29.7133 -10.7921 -10.7921 -9.3875 -9.3875 -9.3667 -9.3667 -2.1599 -2.1599 -2.1551 -2.1551 -1.3198 -1.3198 -1.3092 -1.3092 -1.3024 -1.3024 6.1277 6.1277 7.9480 7.9480 8.6617 8.6617 9.1438 9.1438 9.2723 9.2723 9.3849 9.3849 9.4325 9.4325 9.5662 9.5662 9.6331 9.6331 9.7279 9.7279 9.7887 9.7887 10.0193 10.0193 10.8258 10.8258 11.6691 11.6691 13.7016 13.7016 14.4827 14.4827 15.3836 15.3836 15.9891 15.9891 16.5429 16.5429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2554 PWs) bands (ev): -29.7134 -29.7134 -10.7916 -10.7916 -9.3863 -9.3863 -9.3667 -9.3667 -2.1597 -2.1597 -2.1544 -2.1544 -1.3156 -1.3156 -1.3135 -1.3135 -1.3014 -1.3014 6.0240 6.0240 8.1888 8.1888 8.6113 8.6113 9.0600 9.0600 9.2150 9.2150 9.3736 9.3736 9.4536 9.4536 9.5384 9.5384 9.6401 9.6401 9.6891 9.6891 9.7704 9.7704 10.1607 10.1607 10.4541 10.4541 12.2228 12.2228 13.7887 13.7887 14.2488 14.2488 15.6731 15.6731 15.7394 15.7394 16.6906 16.6906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2547 PWs) bands (ev): -29.7130 -29.7130 -10.7939 -10.7939 -9.3863 -9.3863 -9.3728 -9.3728 -2.1594 -2.1594 -2.1579 -2.1579 -1.3221 -1.3221 -1.3093 -1.3093 -1.3029 -1.3029 6.4063 6.4063 8.2236 8.2236 8.3111 8.3111 9.2090 9.2090 9.3264 9.3264 9.3922 9.3922 9.5133 9.5133 9.5810 9.5810 9.6442 9.6442 9.7677 9.7677 9.8873 9.8873 10.0134 10.0134 10.4407 10.4407 11.0599 11.0599 13.5881 13.5881 14.4653 14.4653 15.4661 15.4661 15.5124 15.5124 16.5601 16.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3430 ev ! total energy = -469.24310864 Ry Harris-Foulkes estimate = -469.24310865 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.26861952 Ry hartree contribution = 106.01410954 Ry xc contribution = -153.43703726 Ry ewald contribution = -309.55145254 Ry smearing contrib. (-TS) = -0.00010885 Ry convergence has been achieved in 8 iterations Writing output data file YInCu2.save init_run : 2.06s CPU 2.23s WALL ( 1 calls) electrons : 41.56s CPU 43.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.74s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.83s CPU 36.39s WALL ( 9 calls) sum_band : 6.17s CPU 6.23s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.57s CPU 0.59s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 836 calls) cegterg : 33.59s CPU 34.16s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.67s WALL ( 396 calls) addusdens : 0.30s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 22.38s CPU 22.80s WALL ( 1603 calls) s_psi : 1.39s CPU 1.46s WALL ( 1603 calls) g_psi : 0.03s CPU 0.04s WALL ( 1163 calls) cdiaghg : 8.95s CPU 9.02s WALL ( 1515 calls) cegterg:over : 0.80s CPU 0.82s WALL ( 1163 calls) cegterg:upda : 0.58s CPU 0.59s WALL ( 1163 calls) cegterg:last : 0.23s CPU 0.24s WALL ( 396 calls) cdiaghg:chol : 0.52s CPU 0.51s WALL ( 1515 calls) cdiaghg:inve : 0.31s CPU 0.32s WALL ( 1515 calls) cdiaghg:para : 0.53s CPU 0.52s WALL ( 3030 calls) Called by h_psi: h_psi:vloc : 19.40s CPU 19.84s WALL ( 1603 calls) h_psi:vnl : 2.93s CPU 2.93s WALL ( 1603 calls) add_vuspsi : 1.59s CPU 1.64s WALL ( 1603 calls) General routines calbec : 1.74s CPU 1.68s WALL ( 1999 calls) fft : 0.06s CPU 0.06s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 21.58s CPU 22.10s WALL ( 290600 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 7.96s CPU 8.02s WALL ( 290945 calls) PWSCF : 47.86s CPU 52.83s WALL This run was terminated on: 17:31:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=