Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:24 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 87 27 8 3250 558 93 Max 90 28 9 3252 572 96 Sum 3169 979 301 117037 20395 3383 bravais-lattice index = 14 lattice parameter (alat) = 8.4717 a.u. unit-cell volume = 429.9365 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 8.471749 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Cd 12.00 112.41100 Cd( 1.00) Cu 11.00 63.54600 Cu( 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: 117037 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 156, 46) NL pseudopotentials 0.14 Mb ( 78, 118) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3251) G-vector shells 0.01 Mb ( 708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 156, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.17 Mb ( 118, 2, 46) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 37.99351, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 66.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 2.6 total cpu time spent up to now is 11.9 secs total energy = -355.52997758 Ry Harris-Foulkes estimate = -355.71509680 Ry estimated scf accuracy < 0.22920845 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.7 secs total energy = -355.50488882 Ry Harris-Foulkes estimate = -355.97204458 Ry estimated scf accuracy < 1.36842378 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 20.9 secs total energy = -355.67427084 Ry Harris-Foulkes estimate = -355.67682863 Ry estimated scf accuracy < 0.00640509 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 4.6 total cpu time spent up to now is 26.8 secs total energy = -355.67793093 Ry Harris-Foulkes estimate = -355.67853554 Ry estimated scf accuracy < 0.00149495 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 2.3 total cpu time spent up to now is 30.3 secs total energy = -355.67814416 Ry Harris-Foulkes estimate = -355.67817055 Ry estimated scf accuracy < 0.00006914 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 3.7 total cpu time spent up to now is 35.2 secs total energy = -355.67817429 Ry Harris-Foulkes estimate = -355.67819221 Ry estimated scf accuracy < 0.00004758 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.9 total cpu time spent up to now is 38.8 secs total energy = -355.67818303 Ry Harris-Foulkes estimate = -355.67818478 Ry estimated scf accuracy < 0.00000478 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 3.2 total cpu time spent up to now is 43.1 secs total energy = -355.67818450 Ry Harris-Foulkes estimate = -355.67818473 Ry estimated scf accuracy < 0.00000064 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.5 total cpu time spent up to now is 46.9 secs total energy = -355.67818465 Ry Harris-Foulkes estimate = -355.67818467 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.9 total cpu time spent up to now is 50.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): 2.7675 2.7675 2.7675 2.7675 3.2882 3.2882 3.4079 3.4079 3.4144 3.4144 3.4144 3.4144 8.2205 8.2205 8.2205 8.2205 8.2430 8.2430 8.2430 8.2430 8.3158 8.3158 8.8277 8.8277 8.8277 8.8277 8.9596 8.9596 9.3361 9.3361 9.3361 9.3361 11.4047 11.4047 11.4047 11.4047 11.4509 11.4509 13.7605 13.7605 13.7605 13.7605 15.5536 15.5536 16.2330 16.2330 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2610 PWs) bands (ev): 2.7811 2.7811 2.7814 2.7814 3.4102 3.4102 3.4246 3.4246 3.4450 3.4450 3.5687 3.5687 8.1160 8.1160 8.1386 8.1386 8.2129 8.2129 8.3801 8.3801 8.3995 8.3995 8.7984 8.7984 8.8520 8.8520 8.9679 8.9679 9.2703 9.2703 9.2764 9.2764 10.6439 10.6439 11.4723 11.4723 11.4881 11.4881 13.3968 13.3968 13.4218 13.4218 15.6561 15.6561 16.3263 16.3263 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2563 PWs) bands (ev): 2.8074 2.8074 2.8122 2.8122 3.4352 3.4352 3.4527 3.4527 3.5160 3.5160 4.3617 4.3617 8.0014 8.0014 8.0822 8.0822 8.1491 8.1491 8.4556 8.4556 8.4912 8.4912 8.7290 8.7290 8.8668 8.8668 8.9492 8.9492 9.1014 9.1014 9.1423 9.1423 9.3098 9.3098 11.4590 11.4590 11.4719 11.4719 13.1831 13.1831 13.2119 13.2119 14.6119 14.6119 16.0551 16.0551 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2563 PWs) bands (ev): 2.8278 2.8278 2.8364 2.8364 3.4647 3.4647 3.4753 3.4753 3.5755 3.5755 5.5640 5.5640 7.0064 7.0064 8.1082 8.1082 8.2120 8.2120 8.3903 8.3903 8.5299 8.5299 8.6045 8.6045 8.6717 8.6717 8.8309 8.8309 8.9294 8.9294 9.0314 9.0314 9.1965 9.1965 11.2963 11.2963 11.3100 11.3100 13.4598 13.4598 13.5110 13.5110 13.6515 13.6515 15.5214 15.5214 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 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2610 PWs) bands (ev): 2.7811 2.7811 2.7814 2.7814 3.4102 3.4102 3.4246 3.4246 3.4450 3.4450 3.5687 3.5687 8.1160 8.1160 8.1386 8.1386 8.2129 8.2129 8.3801 8.3801 8.3995 8.3995 8.7984 8.7984 8.8520 8.8520 8.9679 8.9679 9.2703 9.2703 9.2764 9.2764 10.6439 10.6439 11.4723 11.4723 11.4881 11.4881 13.3968 13.3968 13.4218 13.4218 15.6561 15.6561 16.3263 16.3263 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2585 PWs) bands (ev): 2.7695 2.7695 2.7970 2.7970 3.4029 3.4029 3.4359 3.4359 3.4465 3.4465 3.6649 3.6649 7.9323 7.9323 8.2572 8.2572 8.2816 8.2816 8.3440 8.3440 8.4241 8.4241 8.7806 8.7806 8.8617 8.8617 8.9673 8.9673 9.1988 9.1988 9.3326 9.3326 11.1365 11.1365 11.1466 11.1466 11.2013 11.2013 12.7809 12.7809 13.7360 13.7360 16.4282 16.4282 16.4721 16.4721 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2568 PWs) bands (ev): 2.7805 2.7805 2.8226 2.8226 3.4092 3.4092 3.4688 3.4688 3.4890 3.4890 4.2824 4.2824 7.7652 7.7652 8.2446 8.2446 8.2860 8.2860 8.4090 8.4090 8.5409 8.5409 8.6599 8.6599 8.8881 8.8881 8.9640 8.9640 9.0869 9.0869 9.2385 9.2385 9.9670 9.9670 11.0978 11.0978 11.4612 11.4612 12.3793 12.3793 13.5936 13.5936 15.2209 15.2209 16.3857 16.3857 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2570 PWs) bands (ev): 2.8071 2.8071 2.8396 2.8396 3.4383 3.4383 3.4843 3.4843 3.5448 3.5448 5.3291 5.3291 7.4239 7.4239 8.0893 8.0893 8.2711 8.2711 8.4228 8.4228 8.5247 8.5247 8.6403 8.6403 8.7675 8.7675 8.9003 8.9003 8.9465 8.9465 9.0451 9.0451 9.2651 9.2651 11.1407 11.1407 11.1616 11.1616 12.8220 12.8220 13.6050 13.6050 13.8476 13.8476 15.8985 15.8985 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2564 PWs) bands (ev): 2.8282 2.8282 2.8361 2.8361 3.4598 3.4598 3.4801 3.4801 3.5628 3.5628 6.1234 6.1234 6.7557 6.7557 8.0740 8.0740 8.2389 8.2389 8.3860 8.3860 8.5177 8.5177 8.5886 8.5886 8.7239 8.7239 8.8434 8.8434 8.9179 8.9179 9.0199 9.0199 9.2259 9.2259 10.8040 10.8040 11.3557 11.3557 13.1853 13.1853 13.3962 13.3962 13.6650 13.6650 15.6627 15.6627 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 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2567 PWs) bands (ev): 2.8081 2.8081 2.8322 2.8322 3.4420 3.4420 3.4691 3.4691 3.5289 3.5289 4.9516 4.9516 7.7373 7.7373 8.0963 8.0963 8.2626 8.2626 8.4367 8.4367 8.5545 8.5545 8.6543 8.6543 8.7033 8.7033 8.8849 8.8849 8.9654 8.9654 9.0572 9.0572 9.4472 9.4472 10.5825 10.5825 11.7970 11.7970 12.7590 12.7590 13.6324 13.6324 14.2499 14.2499 15.7964 15.7964 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 0.0526 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2597 PWs) bands (ev): 2.7861 2.7861 2.8088 2.8088 3.4202 3.4202 3.4461 3.4461 3.4735 3.4735 4.0236 4.0236 7.9928 7.9928 8.0588 8.0588 8.3310 8.3310 8.3740 8.3740 8.5185 8.5185 8.7246 8.7246 8.8761 8.8761 8.9698 8.9698 9.1600 9.1600 9.1624 9.1624 10.2492 10.2492 10.6935 10.6935 11.9538 11.9538 12.6690 12.6690 13.5290 13.5290 15.6641 15.6641 16.3141 16.3141 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2563 PWs) bands (ev): 2.8074 2.8074 2.8122 2.8122 3.4352 3.4352 3.4527 3.4527 3.5160 3.5160 4.3617 4.3617 8.0014 8.0014 8.0822 8.0822 8.1491 8.1491 8.4556 8.4556 8.4912 8.4912 8.7290 8.7290 8.8668 8.8668 8.9492 8.9492 9.1014 9.1014 9.1423 9.1423 9.3098 9.3098 11.4590 11.4590 11.4719 11.4719 13.1831 13.1831 13.2119 13.2119 14.6119 14.6119 16.0551 16.0551 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2568 PWs) bands (ev): 2.7805 2.7805 2.8226 2.8226 3.4092 3.4092 3.4688 3.4688 3.4890 3.4890 4.2824 4.2824 7.7652 7.7652 8.2446 8.2446 8.2860 8.2860 8.4090 8.4090 8.5409 8.5409 8.6599 8.6599 8.8881 8.8881 8.9640 8.9640 9.0869 9.0869 9.2385 9.2385 9.9670 9.9670 11.0978 11.0978 11.4612 11.4612 12.3793 12.3793 13.5936 13.5936 15.2209 15.2209 16.3857 16.3857 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2570 PWs) bands (ev): 2.7595 2.7595 2.8349 2.8349 3.3914 3.3914 3.4751 3.4751 3.5197 3.5197 4.6910 4.6910 7.4955 7.4955 8.3089 8.3089 8.3616 8.3616 8.4638 8.4638 8.5383 8.5383 8.5640 8.5640 8.9027 8.9027 8.9593 8.9593 9.0945 9.0945 9.3263 9.3263 10.8057 10.8057 10.9078 10.9078 10.9933 10.9933 11.3010 11.3010 13.6762 13.6762 15.2794 15.2794 15.4280 15.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2564 PWs) bands (ev): 2.7658 2.7658 2.8416 2.8416 3.4029 3.4029 3.4859 3.4859 3.5458 3.5458 5.5016 5.5016 7.3374 7.3374 8.1554 8.1554 8.3481 8.3481 8.5047 8.5047 8.5608 8.5608 8.6322 8.6322 8.8421 8.8421 8.9522 8.9522 9.0515 9.0515 9.2061 9.2061 9.8602 9.8602 10.6407 10.6407 11.0913 11.0913 11.7589 11.7589 13.6543 13.6543 14.0367 14.0367 14.7536 14.7536 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 0.4760 0.4760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2565 PWs) bands (ev): 2.8002 2.8002 2.8373 2.8373 3.4331 3.4331 3.4821 3.4821 3.5512 3.5512 6.3322 6.3322 7.2184 7.2184 7.8206 7.8206 8.3422 8.3422 8.4608 8.4608 8.5327 8.5327 8.7077 8.7077 8.7718 8.7718 8.9227 8.9227 9.0035 9.0035 9.0991 9.0991 9.2641 9.2641 10.1598 10.1598 11.3178 11.3178 12.2345 12.2345 13.4327 13.4327 13.7825 13.7825 14.9410 14.9410 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 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2556 PWs) bands (ev): 2.8210 2.8210 2.8315 2.8315 3.4481 3.4481 3.4769 3.4769 3.5387 3.5387 5.8684 5.8684 7.5821 7.5821 7.9163 7.9163 8.2653 8.2653 8.3374 8.3374 8.4912 8.4912 8.6564 8.6564 8.7507 8.7507 8.8389 8.8389 8.9205 8.9205 9.0366 9.0366 9.5991 9.5991 9.8590 9.8590 11.6347 11.6347 12.9311 12.9311 13.0213 13.0213 14.3410 14.3410 14.5009 14.5009 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2567 PWs) bands (ev): 2.8081 2.8081 2.8322 2.8322 3.4420 3.4420 3.4691 3.4691 3.5289 3.5289 4.9516 4.9516 7.7373 7.7373 8.0963 8.0963 8.2626 8.2626 8.4367 8.4367 8.5545 8.5545 8.6543 8.6543 8.7033 8.7033 8.8849 8.8849 8.9654 8.9654 9.0572 9.0572 9.4472 9.4472 10.5825 10.5825 11.7970 11.7970 12.7590 12.7590 13.6324 13.6324 14.2499 14.2499 15.7964 15.7964 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 0.0526 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2563 PWs) bands (ev): 2.8278 2.8278 2.8364 2.8364 3.4647 3.4647 3.4753 3.4753 3.5755 3.5755 5.5640 5.5640 7.0064 7.0064 8.1082 8.1082 8.2120 8.2120 8.3903 8.3903 8.5299 8.5299 8.6045 8.6045 8.6717 8.6717 8.8309 8.8309 8.9294 8.9294 9.0314 9.0314 9.1965 9.1965 11.2963 11.2963 11.3100 11.3100 13.4598 13.4598 13.5110 13.5110 13.6515 13.6515 15.5214 15.5214 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2570 PWs) bands (ev): 2.8071 2.8071 2.8396 2.8396 3.4383 3.4383 3.4843 3.4843 3.5448 3.5448 5.3291 5.3291 7.4239 7.4239 8.0893 8.0893 8.2711 8.2711 8.4228 8.4228 8.5247 8.5247 8.6403 8.6403 8.7675 8.7675 8.9003 8.9003 8.9465 8.9465 9.0451 9.0451 9.2651 9.2651 11.1407 11.1407 11.1616 11.1616 12.8220 12.8220 13.6050 13.6050 13.8476 13.8476 15.8985 15.8985 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2564 PWs) bands (ev): 2.7658 2.7658 2.8416 2.8416 3.4029 3.4029 3.4859 3.4859 3.5458 3.5458 5.5016 5.5016 7.3374 7.3374 8.1554 8.1554 8.3481 8.3481 8.5047 8.5047 8.5608 8.5608 8.6322 8.6322 8.8421 8.8421 8.9522 8.9522 9.0515 9.0515 9.2061 9.2061 9.8602 9.8602 10.6407 10.6407 11.0913 11.0913 11.7589 11.7589 13.6543 13.6543 14.0367 14.0367 14.7536 14.7536 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 0.4760 0.4760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2554 PWs) bands (ev): 2.7373 2.7373 2.8365 2.8365 3.3897 3.3897 3.4785 3.4785 3.5732 3.5732 5.9842 5.9842 7.1191 7.1191 8.1709 8.1709 8.3628 8.3628 8.5877 8.5877 8.6060 8.6060 8.6280 8.6280 8.8084 8.8084 8.8527 8.8527 9.0832 9.0832 9.3252 9.3252 10.0426 10.0426 10.6406 10.6406 11.1671 11.1671 11.3143 11.3143 13.6196 13.6196 13.8943 13.8943 13.9717 13.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2558 PWs) bands (ev): 2.7542 2.7542 2.8360 2.8360 3.4034 3.4034 3.4777 3.4777 3.5707 3.5707 6.3734 6.3734 7.1079 7.1079 8.0024 8.0024 8.3620 8.3620 8.5363 8.5363 8.6579 8.6579 8.6981 8.6981 8.7124 8.7124 8.9772 8.9772 9.0925 9.0925 9.2160 9.2160 9.8150 9.8150 9.9645 9.9645 11.3140 11.3140 11.6018 11.6018 13.5835 13.5835 13.7192 13.7192 14.0084 14.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2565 PWs) bands (ev): 2.8002 2.8002 2.8373 2.8373 3.4331 3.4331 3.4821 3.4821 3.5512 3.5512 6.3322 6.3322 7.2184 7.2184 7.8206 7.8206 8.3422 8.3422 8.4608 8.4608 8.5327 8.5327 8.7077 8.7077 8.7718 8.7718 8.9227 8.9227 9.0035 9.0035 9.0991 9.0991 9.2641 9.2641 10.1598 10.1598 11.3178 11.3178 12.2345 12.2345 13.4327 13.4327 13.7825 13.7825 14.9410 14.9410 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 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2564 PWs) bands (ev): 2.8282 2.8282 2.8361 2.8361 3.4598 3.4598 3.4801 3.4801 3.5628 3.5628 6.1234 6.1234 6.7557 6.7557 8.0740 8.0740 8.2389 8.2389 8.3860 8.3860 8.5177 8.5177 8.5886 8.5886 8.7239 8.7239 8.8434 8.8434 8.9179 8.9179 9.0199 9.0199 9.2259 9.2259 10.8040 10.8040 11.3557 11.3557 13.1853 13.1853 13.3962 13.3962 13.6650 13.6650 15.6627 15.6627 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 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2568 PWs) bands (ev): 2.7805 2.7805 2.8226 2.8226 3.4092 3.4092 3.4688 3.4688 3.4890 3.4890 4.2824 4.2824 7.7652 7.7652 8.2446 8.2446 8.2860 8.2860 8.4090 8.4090 8.5409 8.5409 8.6599 8.6599 8.8881 8.8881 8.9640 8.9640 9.0869 9.0869 9.2385 9.2385 9.9670 9.9670 11.0978 11.0978 11.4612 11.4612 12.3793 12.3793 13.5936 13.5936 15.2209 15.2209 16.3857 16.3857 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2597 PWs) bands (ev): 2.7861 2.7861 2.8088 2.8088 3.4202 3.4202 3.4461 3.4461 3.4735 3.4735 4.0236 4.0236 7.9928 7.9928 8.0588 8.0588 8.3310 8.3310 8.3740 8.3740 8.5185 8.5185 8.7246 8.7246 8.8761 8.8761 8.9698 8.9698 9.1600 9.1600 9.1624 9.1624 10.2492 10.2492 10.6935 10.6935 11.9538 11.9538 12.6690 12.6690 13.5290 13.5290 15.6641 15.6641 16.3141 16.3141 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2567 PWs) bands (ev): 2.7867 2.7867 2.8383 2.8383 3.4140 3.4140 3.4934 3.4934 3.5136 3.5136 5.0207 5.0207 7.5858 7.5858 8.2504 8.2504 8.2859 8.2859 8.4073 8.4073 8.5945 8.5945 8.6207 8.6207 8.8539 8.8539 8.8967 8.8967 8.9892 8.9892 9.1119 9.1119 9.9752 9.9752 10.1746 10.1746 11.7096 11.7096 12.1548 12.1548 13.6739 13.6739 14.4686 14.4686 15.1233 15.1233 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 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2573 PWs) bands (ev): 2.8106 2.8106 2.8367 2.8367 3.4297 3.4297 3.4988 3.4988 3.5383 3.5383 6.0226 6.0226 7.2978 7.2978 7.9152 7.9152 8.3286 8.3286 8.4396 8.4396 8.5538 8.5538 8.6354 8.6354 8.7477 8.7477 8.8477 8.8477 8.9773 8.9773 9.0584 9.0584 9.3780 9.3780 10.3335 10.3335 11.1602 11.1602 12.7635 12.7635 13.3364 13.3364 13.8186 13.8186 14.8006 14.8006 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 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2570 PWs) bands (ev): 2.8071 2.8071 2.8396 2.8396 3.4383 3.4383 3.4843 3.4843 3.5448 3.5448 5.3291 5.3291 7.4239 7.4239 8.0893 8.0893 8.2711 8.2711 8.4228 8.4228 8.5247 8.5247 8.6403 8.6403 8.7675 8.7675 8.9003 8.9003 8.9465 8.9465 9.0451 9.0451 9.2651 9.2651 11.1407 11.1407 11.1616 11.1616 12.8220 12.8220 13.6050 13.6050 13.8476 13.8476 15.8985 15.8986 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2567 PWs) bands (ev): 2.8081 2.8081 2.8322 2.8322 3.4420 3.4420 3.4691 3.4691 3.5289 3.5289 4.9516 4.9516 7.7373 7.7373 8.0963 8.0963 8.2626 8.2626 8.4367 8.4367 8.5545 8.5545 8.6543 8.6543 8.7033 8.7033 8.8849 8.8849 8.9654 8.9654 9.0572 9.0572 9.4472 9.4472 10.5825 10.5825 11.7970 11.7970 12.7590 12.7590 13.6324 13.6324 14.2499 14.2499 15.7964 15.7964 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 0.0526 0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2567 PWs) bands (ev): 2.7867 2.7867 2.8383 2.8383 3.4140 3.4140 3.4934 3.4934 3.5136 3.5136 5.0207 5.0207 7.5858 7.5858 8.2504 8.2504 8.2859 8.2859 8.4073 8.4073 8.5945 8.5945 8.6207 8.6207 8.8539 8.8539 8.8967 8.8967 8.9892 8.9892 9.1119 9.1119 9.9752 9.9752 10.1746 10.1746 11.7096 11.7096 12.1548 12.1548 13.6739 13.6739 14.4686 14.4686 15.1233 15.1233 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 0.9715 0.9715 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): 2.7658 2.7658 2.8416 2.8416 3.4029 3.4029 3.4859 3.4859 3.5458 3.5458 5.5016 5.5016 7.3374 7.3374 8.1554 8.1554 8.3481 8.3481 8.5047 8.5047 8.5608 8.5608 8.6322 8.6322 8.8421 8.8421 8.9522 8.9522 9.0515 9.0515 9.2061 9.2061 9.8602 9.8602 10.6407 10.6407 11.0913 11.0913 11.7589 11.7589 13.6543 13.6543 14.0367 14.0367 14.7536 14.7536 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 0.4760 0.4760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2562 PWs) bands (ev): 2.7743 2.7743 2.8377 2.8377 3.4064 3.4064 3.4905 3.4905 3.5542 3.5542 6.1907 6.1907 7.2529 7.2529 7.9395 7.9395 8.3679 8.3679 8.5325 8.5325 8.6079 8.6079 8.6769 8.6769 8.8018 8.8018 9.0010 9.0010 9.0245 9.0245 9.1126 9.1126 9.9593 9.9593 10.0613 10.0613 10.5246 10.5246 12.2972 12.2972 13.5360 13.5360 13.8912 13.8912 13.9292 13.9292 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 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2566 PWs) bands (ev): 2.8070 2.8070 2.8280 2.8280 3.4150 3.4150 3.5041 3.5041 3.5400 3.5400 6.4707 6.4707 7.4681 7.4681 7.6093 7.6093 8.3800 8.3800 8.4918 8.4918 8.6300 8.6300 8.6943 8.6943 8.8021 8.8021 8.8325 8.8325 9.0780 9.0780 9.2386 9.2386 9.3959 9.3959 9.8719 9.8719 10.5926 10.5926 12.7618 12.7618 13.2347 13.2347 13.8244 13.8244 14.1549 14.1549 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 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2573 PWs) bands (ev): 2.8106 2.8106 2.8367 2.8367 3.4297 3.4297 3.4988 3.4988 3.5383 3.5383 6.0226 6.0226 7.2978 7.2978 7.9152 7.9152 8.3286 8.3286 8.4396 8.4396 8.5538 8.5538 8.6354 8.6354 8.7477 8.7477 8.8477 8.8477 8.9773 8.9773 9.0584 9.0584 9.3780 9.3780 10.3335 10.3335 11.1602 11.1602 12.7635 12.7635 13.3364 13.3364 13.8186 13.8186 14.8006 14.8006 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 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2564 PWs) bands (ev): 2.8282 2.8282 2.8361 2.8361 3.4598 3.4598 3.4801 3.4801 3.5628 3.5628 6.1234 6.1234 6.7557 6.7557 8.0740 8.0740 8.2389 8.2389 8.3860 8.3860 8.5177 8.5177 8.5886 8.5886 8.7239 8.7239 8.8434 8.8434 8.9179 8.9179 9.0199 9.0199 9.2259 9.2259 10.8040 10.8040 11.3557 11.3557 13.1853 13.1853 13.3962 13.3962 13.6650 13.6650 15.6627 15.6627 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 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2573 PWs) bands (ev): 2.8106 2.8106 2.8367 2.8367 3.4297 3.4297 3.4988 3.4988 3.5383 3.5383 6.0226 6.0226 7.2978 7.2978 7.9152 7.9152 8.3286 8.3286 8.4396 8.4396 8.5538 8.5538 8.6354 8.6354 8.7477 8.7477 8.8477 8.8477 8.9773 8.9773 9.0584 9.0584 9.3780 9.3780 10.3335 10.3335 11.1602 11.1602 12.7635 12.7635 13.3364 13.3364 13.8186 13.8186 14.8006 14.8006 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 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2562 PWs) bands (ev): 2.7743 2.7743 2.8377 2.8377 3.4064 3.4064 3.4905 3.4905 3.5542 3.5542 6.1907 6.1907 7.2529 7.2529 7.9395 7.9395 8.3679 8.3679 8.5325 8.5325 8.6079 8.6079 8.6769 8.6769 8.8018 8.8018 9.0010 9.0010 9.0245 9.0245 9.1126 9.1126 9.9593 9.9593 10.0613 10.0613 10.5246 10.5246 12.2972 12.2972 13.5360 13.5360 13.8912 13.8912 13.9292 13.9292 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 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2558 PWs) bands (ev): 2.7542 2.7542 2.8360 2.8360 3.4034 3.4034 3.4777 3.4777 3.5707 3.5707 6.3734 6.3734 7.1079 7.1079 8.0024 8.0024 8.3620 8.3620 8.5363 8.5363 8.6579 8.6579 8.6981 8.6981 8.7124 8.7124 8.9772 8.9772 9.0925 9.0925 9.2160 9.2160 9.8150 9.8150 9.9645 9.9645 11.3140 11.3140 11.6018 11.6018 13.5835 13.5835 13.7192 13.7192 14.0084 14.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2565 PWs) bands (ev): 2.8002 2.8002 2.8373 2.8373 3.4331 3.4331 3.4821 3.4821 3.5512 3.5512 6.3322 6.3322 7.2184 7.2184 7.8206 7.8206 8.3422 8.3422 8.4608 8.4608 8.5327 8.5327 8.7077 8.7077 8.7718 8.7718 8.9227 8.9227 9.0035 9.0035 9.0991 9.0991 9.2641 9.2641 10.1598 10.1598 11.3178 11.3178 12.2345 12.2345 13.4327 13.4327 13.7825 13.7825 14.9410 14.9410 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 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2573 PWs) bands (ev): 2.8106 2.8106 2.8367 2.8367 3.4297 3.4297 3.4988 3.4988 3.5383 3.5383 6.0226 6.0226 7.2978 7.2978 7.9152 7.9152 8.3286 8.3286 8.4396 8.4396 8.5538 8.5538 8.6354 8.6354 8.7477 8.7477 8.8477 8.8477 8.9773 8.9773 9.0584 9.0584 9.3780 9.3780 10.3335 10.3335 11.1602 11.1602 12.7635 12.7635 13.3364 13.3364 13.8186 13.8186 14.8006 14.8006 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 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2556 PWs) bands (ev): 2.8210 2.8210 2.8315 2.8315 3.4481 3.4481 3.4769 3.4769 3.5387 3.5387 5.8684 5.8684 7.5821 7.5821 7.9163 7.9163 8.2653 8.2653 8.3374 8.3374 8.4912 8.4912 8.6564 8.6564 8.7507 8.7507 8.8389 8.8389 8.9205 8.9205 9.0366 9.0366 9.5991 9.5991 9.8590 9.8590 11.6347 11.6347 12.9311 12.9311 13.0213 13.0213 14.3410 14.3410 14.5009 14.5009 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2566 PWs) bands (ev): 2.8070 2.8070 2.8280 2.8280 3.4150 3.4150 3.5041 3.5041 3.5400 3.5400 6.4707 6.4707 7.4681 7.4681 7.6093 7.6093 8.3800 8.3800 8.4918 8.4918 8.6300 8.6300 8.6943 8.6943 8.8021 8.8021 8.8325 8.8325 9.0780 9.0780 9.2386 9.2386 9.3959 9.3959 9.8719 9.8719 10.5926 10.5926 12.7618 12.7618 13.2347 13.2347 13.8244 13.8244 14.1549 14.1549 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 0.0000 0.0000 the Fermi energy is 11.7576 ev ! total energy = -355.67818466 Ry Harris-Foulkes estimate = -355.67818466 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -105.72148427 Ry hartree contribution = 100.38076115 Ry xc contribution = -118.63387150 Ry ewald contribution = -231.70344615 Ry smearing contrib. (-TS) = -0.00014389 Ry convergence has been achieved in 10 iterations Writing output data file ZrCdCu2.save init_run : 1.84s CPU 2.21s WALL ( 1 calls) electrons : 43.82s CPU 46.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.62s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.72s CPU 37.84s WALL ( 11 calls) sum_band : 7.05s CPU 7.12s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 0.97s CPU 1.01s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 1012 calls) cegterg : 34.53s CPU 35.00s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.50s WALL ( 484 calls) addusdens : 0.94s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 23.25s CPU 23.76s WALL ( 1991 calls) s_psi : 1.12s CPU 1.11s WALL ( 1991 calls) g_psi : 0.05s CPU 0.04s WALL ( 1463 calls) cdiaghg : 9.21s CPU 9.05s WALL ( 1903 calls) cegterg:over : 0.78s CPU 0.80s WALL ( 1463 calls) cegterg:upda : 0.52s CPU 0.59s WALL ( 1463 calls) cegterg:last : 0.16s CPU 0.24s WALL ( 486 calls) cdiaghg:chol : 0.54s CPU 0.52s WALL ( 1903 calls) cdiaghg:inve : 0.33s CPU 0.31s WALL ( 1903 calls) cdiaghg:para : 0.48s CPU 0.51s WALL ( 3806 calls) Called by h_psi: h_psi:vloc : 20.60s CPU 21.13s WALL ( 1991 calls) h_psi:vnl : 2.61s CPU 2.59s WALL ( 1991 calls) add_vuspsi : 1.30s CPU 1.36s WALL ( 1991 calls) General routines calbec : 1.67s CPU 1.58s WALL ( 2475 calls) fft : 0.15s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 21.98s CPU 22.60s WALL ( 296132 calls) interpolate : 0.06s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 7.64s CPU 8.05s WALL ( 296555 calls) PWSCF : 48.95s CPU 54.94s WALL This run was terminated on: 16:44:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=