Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:38:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 96 35 10 3743 838 129 Max 97 36 11 3748 858 133 Sum 3463 1285 367 134795 30395 4693 bravais-lattice index = 14 lattice parameter (alat) = 8.8713 a.u. unit-cell volume = 493.6789 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 59.0000 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)= 8.871284 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 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. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ag 11.00 107.86820 Ag( 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: 134795 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 30395 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 216, 52) NL pseudopotentials 0.19 Mb ( 108, 116) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3745) G-vector shells 0.01 Mb ( 783) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 216, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.18 Mb ( 116, 2, 52) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 43.99442, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.30E-05, avg # of iterations = 5.8 total cpu time spent up to now is 18.8 secs total energy = -395.71778842 Ry Harris-Foulkes estimate = -395.74875520 Ry estimated scf accuracy < 0.04532546 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 3.9 total cpu time spent up to now is 25.6 secs total energy = -395.72389909 Ry Harris-Foulkes estimate = -395.74700197 Ry estimated scf accuracy < 0.04202331 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-05, avg # of iterations = 2.3 total cpu time spent up to now is 31.0 secs total energy = -395.73450388 Ry Harris-Foulkes estimate = -395.73531872 Ry estimated scf accuracy < 0.00199255 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 3.7 total cpu time spent up to now is 36.8 secs total energy = -395.73490581 Ry Harris-Foulkes estimate = -395.73500872 Ry estimated scf accuracy < 0.00018093 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 3.0 total cpu time spent up to now is 42.7 secs total energy = -395.73495769 Ry Harris-Foulkes estimate = -395.73496561 Ry estimated scf accuracy < 0.00001783 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -395.73496153 Ry Harris-Foulkes estimate = -395.73496148 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 4.3 total cpu time spent up to now is 54.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3767 PWs) bands (ev): -64.5857 -64.5857 -31.5256 -31.5256 -31.2378 -31.2378 -31.2378 -31.2378 2.1365 2.1365 2.1365 2.1365 2.7718 2.7718 2.7864 2.7864 2.7864 2.7864 3.0596 3.0596 5.5076 5.5076 5.5076 5.5076 5.7851 5.7851 5.9415 5.9415 5.9415 5.9415 6.8946 6.8946 6.8946 6.8946 7.1833 7.1833 7.3612 7.3612 7.3612 7.3612 14.3611 14.3611 14.7146 14.7146 14.7146 14.7146 15.0203 15.0203 15.8086 15.8086 15.9672 15.9672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3770 PWs) bands (ev): -64.5857 -64.5857 -31.5257 -31.5257 -31.2378 -31.2378 -31.2378 -31.2378 2.1372 2.1372 2.1374 2.1374 2.7664 2.7664 2.7882 2.7882 2.7947 2.7947 3.2913 3.2913 5.5406 5.5406 5.5757 5.5757 5.8393 5.8393 5.9654 5.9654 5.9727 5.9727 6.8243 6.8243 6.8616 6.8616 7.1184 7.1184 7.2713 7.2713 7.2876 7.2876 12.3281 12.3281 14.0876 14.0876 14.2760 14.2760 14.8239 14.8239 15.9699 15.9699 16.3220 16.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3768 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2379 -31.2379 -31.2378 -31.2378 2.1362 2.1362 2.1388 2.1388 2.7534 2.7534 2.7932 2.7932 2.8141 2.8141 3.9590 3.9590 5.5805 5.5805 5.7466 5.7466 5.9939 5.9939 6.0385 6.0385 6.0909 6.0909 6.6932 6.6932 6.7748 6.7748 6.9431 6.9431 7.0444 7.0444 7.0958 7.0958 9.8609 9.8609 13.6924 13.6924 13.8684 13.8684 14.7122 14.7122 15.2087 15.2087 15.3868 15.3868 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 0.0000 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 ( 3774 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2378 -31.2378 2.1343 2.1343 2.1399 2.1399 2.7454 2.7454 2.8000 2.8000 2.8305 2.8305 4.8087 4.8087 5.5312 5.5312 5.9133 5.9133 6.1328 6.1328 6.2324 6.2324 6.3143 6.3143 6.6470 6.6470 6.6640 6.6640 6.6844 6.6844 6.8952 6.8952 6.9357 6.9357 7.9272 7.9272 13.5620 13.5620 13.7776 13.7776 14.6459 14.6459 14.7130 14.7130 14.7492 14.7492 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 0.0000 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 ( 3770 PWs) bands (ev): -64.5857 -64.5857 -31.5257 -31.5257 -31.2378 -31.2378 -31.2378 -31.2378 2.1372 2.1372 2.1374 2.1374 2.7664 2.7664 2.7882 2.7882 2.7947 2.7947 3.2913 3.2913 5.5406 5.5406 5.5757 5.5757 5.8393 5.8393 5.9654 5.9654 5.9727 5.9727 6.8243 6.8243 6.8616 6.8616 7.1184 7.1184 7.2713 7.2713 7.2876 7.2876 12.3281 12.3281 14.0876 14.0876 14.2760 14.2760 14.8239 14.8239 15.9699 15.9699 16.3220 16.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3767 PWs) bands (ev): -64.5857 -64.5857 -31.5257 -31.5257 -31.2378 -31.2378 -31.2378 -31.2378 2.1369 2.1369 2.1379 2.1379 2.7650 2.7650 2.7833 2.7833 2.8040 2.8040 3.3624 3.3624 5.4804 5.4804 5.6535 5.6535 5.8921 5.8921 5.9224 5.9224 6.0196 6.0196 6.8068 6.8068 6.8440 6.8440 7.0921 7.0921 7.1780 7.1780 7.3569 7.3569 12.9983 12.9983 13.1185 13.1185 13.6434 13.6434 14.0643 14.0643 14.8104 14.8104 17.0004 17.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3756 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2379 -31.2379 -31.2378 -31.2378 2.1360 2.1360 2.1380 2.1380 2.7535 2.7535 2.7830 2.7830 2.8215 2.8215 3.8798 3.8798 5.4871 5.4871 5.8187 5.8187 5.9308 5.9308 6.0706 6.0706 6.1090 6.1090 6.6954 6.6954 6.7675 6.7675 6.9066 6.9066 7.0547 7.0547 7.2616 7.2616 10.7732 10.7732 12.3924 12.3924 13.0913 13.0913 13.8082 13.8082 15.2343 15.2343 16.8775 16.8775 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 0.0000 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 ( 3774 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1333 2.1333 2.1383 2.1383 2.7421 2.7421 2.7910 2.7910 2.8325 2.8325 4.6905 4.6905 5.5550 5.5550 5.9448 5.9448 6.0134 6.0134 6.1911 6.1911 6.3205 6.3205 6.6095 6.6095 6.6247 6.6247 6.8096 6.8096 6.9506 6.9506 7.0279 7.0279 8.6208 8.6208 12.1732 12.1732 12.2937 12.2937 13.7407 13.7407 16.2872 16.2872 16.4470 16.4470 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 0.0000 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 ( 3766 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1325 2.1325 2.1388 2.1388 2.7391 2.7391 2.8008 2.8008 2.8286 2.8286 5.0531 5.0531 5.6337 5.6337 5.9519 5.9519 6.0695 6.0695 6.3442 6.3442 6.3987 6.3987 6.4435 6.4435 6.6214 6.6214 6.7897 6.7897 6.8577 6.8577 7.1824 7.1824 7.6363 7.6363 11.6128 11.6128 12.6835 12.6835 13.9287 13.9287 15.8369 15.8369 16.0029 16.0029 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 0.0000 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 ( 3777 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2378 -31.2378 2.1343 2.1343 2.1389 2.1389 2.7450 2.7450 2.7994 2.7994 2.8163 2.8163 4.4209 4.4209 5.6150 5.6150 5.8531 5.8531 6.0044 6.0044 6.1358 6.1358 6.2206 6.2206 6.6278 6.6278 6.7068 6.7068 6.7915 6.7915 6.9657 6.9657 7.0415 7.0415 9.3307 9.3307 11.4245 11.4245 13.5509 13.5509 14.3901 14.3901 15.6542 15.6542 15.8362 15.8362 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 0.3174 0.3174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3757 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2379 -31.2379 -31.2378 -31.2378 2.1366 2.1366 2.1385 2.1385 2.7578 2.7578 2.7908 2.7908 2.8050 2.8050 3.6695 3.6695 5.5535 5.5535 5.6922 5.6922 5.9518 5.9518 5.9685 5.9685 6.0591 6.0591 6.7286 6.7286 6.8094 6.8094 7.0048 7.0048 7.1110 7.1110 7.2344 7.2344 11.5140 11.5140 11.8054 11.8054 14.7496 14.7496 15.1516 15.1516 15.4395 15.4395 15.7011 15.7011 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 0.0006 0.0006 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 ( 3768 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2379 -31.2379 -31.2378 -31.2378 2.1362 2.1362 2.1388 2.1388 2.7534 2.7534 2.7932 2.7932 2.8141 2.8141 3.9590 3.9590 5.5805 5.5805 5.7466 5.7466 5.9939 5.9939 6.0385 6.0385 6.0909 6.0909 6.6932 6.6932 6.7748 6.7748 6.9431 6.9431 7.0444 7.0444 7.0958 7.0958 9.8609 9.8609 13.6924 13.6924 13.8684 13.8684 14.7122 14.7122 15.2087 15.2087 15.3868 15.3868 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 0.0000 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 ( 3756 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2379 -31.2379 -31.2378 -31.2378 2.1360 2.1360 2.1380 2.1380 2.7535 2.7535 2.7830 2.7830 2.8215 2.8215 3.8798 3.8798 5.4871 5.4871 5.8187 5.8187 5.9308 5.9308 6.0706 6.0706 6.1090 6.1090 6.6954 6.6954 6.7675 6.7675 6.9066 6.9066 7.0547 7.0547 7.2616 7.2616 10.7732 10.7732 12.3924 12.3924 13.0913 13.0913 13.8082 13.8082 15.2343 15.2343 16.8775 16.8775 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 0.0000 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 ( 3783 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1337 2.1337 2.1347 2.1347 2.7478 2.7478 2.7677 2.7677 2.8484 2.8484 4.2009 4.2009 5.3821 5.3821 5.8748 5.8748 6.0148 6.0148 6.1781 6.1781 6.2767 6.2767 6.6731 6.6731 6.6754 6.6754 6.7653 6.7653 7.0346 7.0346 7.3508 7.3508 11.3558 11.3558 11.4169 11.4169 11.5487 11.5487 12.8919 12.8919 13.8453 13.8453 18.2315 18.2315 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 0.9864 0.9864 0.4484 0.4484 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3775 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1298 2.1298 2.1324 2.1324 2.7369 2.7369 2.7647 2.7647 2.8626 2.8626 4.8238 4.8238 5.4166 5.4166 5.8916 5.8916 6.1230 6.1230 6.2061 6.2061 6.4914 6.4914 6.5668 6.5668 6.6355 6.6355 6.8406 6.8406 6.9962 6.9962 7.2397 7.2397 9.6140 9.6140 10.4259 10.4259 11.0242 11.0242 13.1791 13.1791 14.6297 14.6297 18.2580 18.2580 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 k = 0.0000 0.3299-0.6415 ( 3786 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1284 2.1284 2.1341 2.1341 2.7298 2.7298 2.7770 2.7770 2.8523 2.8523 5.1991 5.1991 5.7229 5.7229 5.9503 5.9503 6.0521 6.0521 6.1644 6.1644 6.4200 6.4200 6.5776 6.5776 6.7038 6.7038 6.9047 6.9047 6.9919 6.9919 7.6568 7.6568 7.8593 7.8593 9.6702 9.6702 11.3512 11.3512 13.3564 13.3564 16.6410 16.6410 17.7970 17.7971 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3777 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1307 2.1307 2.1372 2.1372 2.7330 2.7330 2.7977 2.7977 2.8259 2.8259 5.0134 5.0134 5.8197 5.8197 5.9467 5.9467 5.9594 5.9594 6.2991 6.2991 6.3678 6.3678 6.4542 6.4542 6.6674 6.6674 6.8586 6.8586 6.8798 6.8798 6.9788 6.9788 9.2145 9.2145 9.3383 9.3383 12.2590 12.2590 13.7133 13.7133 17.4983 17.4984 17.5504 17.5507 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 k = 0.0000 0.3299-0.2916 ( 3777 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2378 -31.2378 2.1343 2.1343 2.1389 2.1389 2.7450 2.7450 2.7994 2.7994 2.8163 2.8163 4.4209 4.4209 5.6150 5.6150 5.8531 5.8531 6.0044 6.0044 6.1358 6.1358 6.2206 6.2206 6.6278 6.6278 6.7068 6.7068 6.7915 6.7915 6.9657 6.9657 7.0415 7.0415 9.3307 9.3307 11.4245 11.4245 13.5509 13.5509 14.3901 14.3901 15.6542 15.6542 15.8362 15.8362 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 0.3174 0.3174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3774 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2378 -31.2378 2.1343 2.1343 2.1399 2.1399 2.7454 2.7454 2.8000 2.8000 2.8305 2.8305 4.8087 4.8087 5.5312 5.5312 5.9133 5.9133 6.1328 6.1328 6.2324 6.2324 6.3143 6.3143 6.6470 6.6470 6.6640 6.6640 6.6844 6.6844 6.8952 6.8952 6.9357 6.9357 7.9272 7.9272 13.5620 13.5620 13.7776 13.7776 14.6459 14.6459 14.7130 14.7130 14.7492 14.7492 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 0.0000 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 ( 3774 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1333 2.1333 2.1383 2.1383 2.7421 2.7421 2.7910 2.7910 2.8325 2.8325 4.6905 4.6905 5.5550 5.5550 5.9448 5.9448 6.0134 6.0134 6.1911 6.1911 6.3205 6.3205 6.6095 6.6095 6.6247 6.6247 6.8096 6.8096 6.9506 6.9506 7.0279 7.0279 8.6208 8.6208 12.1732 12.1732 12.2937 12.2937 13.7407 13.7407 16.2872 16.2872 16.4470 16.4470 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 0.0000 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 ( 3775 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1298 2.1298 2.1324 2.1324 2.7369 2.7369 2.7647 2.7647 2.8626 2.8626 4.8238 4.8238 5.4166 5.4166 5.8916 5.8916 6.1230 6.1230 6.2061 6.2061 6.4914 6.4914 6.5668 6.5668 6.6355 6.6355 6.8406 6.8406 6.9962 6.9962 7.2397 7.2397 9.6140 9.6140 10.4259 10.4259 11.0242 11.0242 13.1791 13.1791 14.6297 14.6297 18.2580 18.2580 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 k = 0.0000 0.4949 0.3499 ( 3796 PWs) bands (ev): -64.5857 -64.5857 -31.5258 -31.5258 -31.2381 -31.2381 -31.2379 -31.2379 2.1247 2.1247 2.1268 2.1268 2.7340 2.7340 2.7488 2.7488 2.8874 2.8874 5.0947 5.0947 5.3586 5.3586 5.8364 5.8364 6.1756 6.1756 6.2938 6.2938 6.5493 6.5493 6.7142 6.7142 6.7145 6.7145 6.9062 6.9062 6.9874 6.9874 7.3642 7.3642 9.1510 9.1510 10.2845 10.2845 10.3538 10.3538 12.5883 12.5883 13.5826 13.5826 20.0005 20.0005 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 k = 0.0000 0.4949-0.6999 ( 3792 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2381 -31.2381 -31.2379 -31.2379 2.1244 2.1244 2.1276 2.1276 2.7298 2.7298 2.7532 2.7532 2.8823 2.8823 5.2136 5.2136 5.5407 5.5407 5.8680 5.8680 6.1147 6.1147 6.2189 6.2189 6.4572 6.4572 6.7258 6.7258 6.7801 6.7801 6.9725 6.9725 7.2163 7.2163 7.4959 7.4959 8.6745 8.6745 9.1531 9.1531 10.4598 10.4598 13.0074 13.0074 14.4385 14.4385 19.7808 19.7808 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 k = 0.0000 0.4949-0.5249 ( 3786 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1284 2.1284 2.1341 2.1341 2.7298 2.7298 2.7770 2.7770 2.8523 2.8523 5.1991 5.1991 5.7229 5.7229 5.9503 5.9503 6.0521 6.0521 6.1644 6.1644 6.4200 6.4200 6.5776 6.5776 6.7038 6.7038 6.9047 6.9047 6.9919 6.9919 7.6568 7.6568 7.8593 7.8593 9.6702 9.6702 11.3512 11.3512 13.3564 13.3564 16.6410 16.6410 17.7970 17.7970 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3766 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1325 2.1325 2.1388 2.1388 2.7391 2.7391 2.8008 2.8008 2.8286 2.8286 5.0531 5.0531 5.6337 5.6337 5.9519 5.9519 6.0695 6.0695 6.3442 6.3442 6.3987 6.3987 6.4435 6.4435 6.6214 6.6214 6.7897 6.7897 6.8577 6.8577 7.1824 7.1824 7.6363 7.6363 11.6128 11.6128 12.6835 12.6835 13.9287 13.9287 15.8369 15.8369 16.0029 16.0029 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 0.0000 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 ( 3756 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2379 -31.2379 -31.2378 -31.2378 2.1360 2.1360 2.1380 2.1380 2.7535 2.7535 2.7830 2.7830 2.8215 2.8215 3.8798 3.8798 5.4871 5.4871 5.8187 5.8187 5.9308 5.9308 6.0706 6.0706 6.1090 6.1090 6.6954 6.6954 6.7675 6.7675 6.9066 6.9066 7.0547 7.0547 7.2616 7.2616 10.7732 10.7732 12.3924 12.3924 13.0913 13.0913 13.8082 13.8082 15.2343 15.2343 16.8775 16.8775 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 0.0000 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 ( 3757 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2379 -31.2379 -31.2378 -31.2378 2.1366 2.1366 2.1385 2.1385 2.7578 2.7578 2.7908 2.7908 2.8050 2.8050 3.6695 3.6695 5.5535 5.5535 5.6922 5.6922 5.9518 5.9518 5.9685 5.9685 6.0591 6.0591 6.7286 6.7286 6.8094 6.8094 7.0048 7.0048 7.1110 7.1110 7.2344 7.2344 11.5140 11.5140 11.8054 11.8054 14.7496 14.7496 15.1516 15.1516 15.4395 15.4395 15.7011 15.7011 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 0.0006 0.0006 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 ( 3776 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1332 2.1332 2.1367 2.1367 2.7413 2.7413 2.7826 2.7826 2.8355 2.8355 4.4730 4.4730 5.5061 5.5061 5.9392 5.9392 5.9861 5.9861 6.1667 6.1667 6.2875 6.2875 6.6112 6.6112 6.6735 6.6735 6.7791 6.7791 6.9918 6.9918 7.1583 7.1583 10.2673 10.2673 10.4198 10.4198 11.9568 11.9568 14.7253 14.7253 15.1491 15.1491 16.0689 16.0689 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 k = 0.1429 0.2474-0.6999 ( 3788 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1304 2.1304 2.1359 2.1359 2.7303 2.7303 2.7906 2.7906 2.8381 2.8381 5.0897 5.0897 5.6860 5.6860 5.9535 5.9535 6.0327 6.0327 6.2460 6.2460 6.4422 6.4422 6.5127 6.5127 6.6095 6.6095 6.8579 6.8579 6.9625 6.9625 7.1547 7.1547 8.3853 8.3853 10.3969 10.3969 11.0605 11.0605 14.9695 14.9695 15.3769 15.3769 16.9425 16.9425 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 k = 0.1429 0.4124-0.2333 ( 3774 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1333 2.1333 2.1383 2.1383 2.7421 2.7421 2.7910 2.7910 2.8325 2.8325 4.6905 4.6905 5.5550 5.5550 5.9448 5.9448 6.0134 6.0134 6.1911 6.1911 6.3205 6.3205 6.6095 6.6095 6.6247 6.6247 6.8096 6.8096 6.9506 6.9506 7.0279 7.0279 8.6208 8.6208 12.1732 12.1732 12.2937 12.2937 13.7407 13.7407 16.2872 16.2872 16.4470 16.4470 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 0.0000 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 ( 3777 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2378 -31.2378 2.1343 2.1343 2.1389 2.1389 2.7450 2.7450 2.7994 2.7994 2.8163 2.8163 4.4209 4.4209 5.6150 5.6150 5.8531 5.8531 6.0044 6.0044 6.1358 6.1358 6.2206 6.2206 6.6278 6.6278 6.7068 6.7068 6.7915 6.7915 6.9657 6.9657 7.0415 7.0415 9.3307 9.3307 11.4245 11.4245 13.5509 13.5509 14.3901 14.3901 15.6542 15.6542 15.8362 15.8362 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 0.3174 0.3174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3776 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1332 2.1332 2.1367 2.1367 2.7413 2.7413 2.7826 2.7826 2.8355 2.8355 4.4730 4.4730 5.5061 5.5061 5.9392 5.9392 5.9861 5.9861 6.1667 6.1667 6.2875 6.2875 6.6112 6.6112 6.6735 6.6735 6.7791 6.7791 6.9918 6.9918 7.1583 7.1583 10.2673 10.2673 10.4198 10.4198 11.9568 11.9568 14.7253 14.7253 15.1491 15.1491 16.0689 16.0689 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 k = 0.1429 0.4124 0.2916 ( 3775 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1298 2.1298 2.1324 2.1324 2.7369 2.7369 2.7647 2.7647 2.8626 2.8626 4.8238 4.8238 5.4166 5.4166 5.8916 5.8916 6.1230 6.1230 6.2061 6.2061 6.4914 6.4914 6.5668 6.5668 6.6355 6.6355 6.8406 6.8406 6.9962 6.9962 7.2397 7.2397 9.6140 9.6140 10.4259 10.4259 11.0242 11.0242 13.1791 13.1791 14.6297 14.6297 18.2580 18.2581 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 k = 0.1429 0.4124-0.7582 ( 3779 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1273 2.1273 2.1300 2.1300 2.7257 2.7257 2.7675 2.7675 2.8675 2.8675 5.1846 5.1846 5.5715 5.5715 5.9014 5.9014 6.0909 6.0909 6.1602 6.1602 6.5162 6.5162 6.6698 6.6698 6.6785 6.6785 6.9593 6.9593 7.0970 7.0970 7.3240 7.3240 9.2680 9.2680 9.5316 9.5316 9.6811 9.6811 14.1823 14.1823 14.7818 14.7818 17.6105 17.6105 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 k = 0.1429 0.4124-0.5832 ( 3775 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1281 2.1281 2.1320 2.1320 2.7205 2.7205 2.7834 2.7834 2.8515 2.8515 5.2605 5.2605 5.8254 5.8254 5.8702 5.8702 6.0119 6.0119 6.2672 6.2672 6.4786 6.4786 6.5642 6.5642 6.6863 6.6863 6.8411 6.8411 7.0139 7.0139 7.9219 7.9219 8.4220 8.4220 8.9079 8.9079 10.0883 10.0883 14.7264 14.7264 16.6931 16.6931 17.0036 17.0036 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 k = 0.1429 0.4124-0.4082 ( 3788 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1304 2.1304 2.1359 2.1359 2.7303 2.7303 2.7906 2.7906 2.8381 2.8381 5.0897 5.0897 5.6860 5.6860 5.9535 5.9535 6.0327 6.0327 6.2460 6.2460 6.4422 6.4422 6.5127 6.5127 6.6095 6.6095 6.8579 6.8579 6.9625 6.9625 7.1547 7.1547 8.3853 8.3853 10.3969 10.3969 11.0605 11.0605 14.9695 14.9695 15.3769 15.3769 16.9425 16.9425 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 k = 0.1429-0.5774 0.1166 ( 3766 PWs) bands (ev): -64.5856 -64.5856 -31.5257 -31.5257 -31.2380 -31.2380 -31.2379 -31.2379 2.1325 2.1325 2.1388 2.1388 2.7391 2.7391 2.8008 2.8008 2.8286 2.8286 5.0531 5.0531 5.6337 5.6337 5.9519 5.9519 6.0695 6.0695 6.3442 6.3442 6.3987 6.3987 6.4435 6.4435 6.6214 6.6214 6.7897 6.7897 6.8577 6.8577 7.1824 7.1824 7.6363 7.6363 11.6128 11.6128 12.6835 12.6835 13.9287 13.9287 15.8369 15.8369 16.0029 16.0029 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 0.0000 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 ( 3788 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1304 2.1304 2.1359 2.1359 2.7303 2.7303 2.7906 2.7906 2.8381 2.8381 5.0897 5.0897 5.6860 5.6860 5.9535 5.9535 6.0327 6.0327 6.2460 6.2460 6.4422 6.4422 6.5127 6.5127 6.6095 6.6095 6.8579 6.8579 6.9625 6.9625 7.1547 7.1547 8.3853 8.3853 10.3969 10.3969 11.0605 11.0605 14.9695 14.9695 15.3769 15.3769 16.9425 16.9425 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 k = 0.1429-0.5774 0.6415 ( 3779 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1273 2.1273 2.1300 2.1300 2.7257 2.7257 2.7675 2.7675 2.8675 2.8675 5.1846 5.1846 5.5715 5.5715 5.9014 5.9014 6.0909 6.0909 6.1602 6.1602 6.5162 6.5162 6.6698 6.6698 6.6785 6.6785 6.9593 6.9593 7.0970 7.0970 7.3240 7.3240 9.2680 9.2680 9.5316 9.5316 9.6811 9.6811 14.1823 14.1823 14.7818 14.7818 17.6105 17.6105 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 k = 0.1429-0.5774-0.4082 ( 3792 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2381 -31.2381 -31.2379 -31.2379 2.1244 2.1244 2.1276 2.1276 2.7298 2.7298 2.7532 2.7532 2.8823 2.8823 5.2136 5.2136 5.5407 5.5407 5.8680 5.8680 6.1147 6.1147 6.2189 6.2189 6.4572 6.4572 6.7258 6.7258 6.7801 6.7801 6.9725 6.9725 7.2163 7.2163 7.4959 7.4959 8.6745 8.6745 9.1531 9.1531 10.4598 10.4598 13.0074 13.0074 14.4385 14.4385 19.7808 19.7810 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 k = 0.2857-0.6598 0.0583 ( 3786 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1284 2.1284 2.1341 2.1341 2.7298 2.7298 2.7770 2.7770 2.8523 2.8523 5.1991 5.1991 5.7229 5.7229 5.9503 5.9503 6.0521 6.0521 6.1644 6.1644 6.4200 6.4200 6.5776 6.5776 6.7038 6.7038 6.9047 6.9047 6.9919 6.9919 7.6568 7.6568 7.8593 7.8593 9.6702 9.6702 11.3512 11.3512 13.3564 13.3564 16.6410 16.6410 17.7970 17.7971 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3788 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1304 2.1304 2.1359 2.1359 2.7303 2.7303 2.7906 2.7906 2.8381 2.8381 5.0897 5.0897 5.6860 5.6860 5.9535 5.9535 6.0327 6.0327 6.2460 6.2460 6.4422 6.4422 6.5127 6.5127 6.6095 6.6095 6.8579 6.8579 6.9625 6.9625 7.1547 7.1547 8.3853 8.3853 10.3969 10.3969 11.0605 11.0605 14.9695 14.9695 15.3769 15.3769 16.9425 16.9425 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 k = 0.2857-0.6598 0.4082 ( 3777 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1307 2.1307 2.1372 2.1372 2.7330 2.7330 2.7977 2.7977 2.8259 2.8259 5.0134 5.0134 5.8197 5.8197 5.9467 5.9467 5.9594 5.9594 6.2991 6.2991 6.3678 6.3678 6.4542 6.4542 6.6674 6.6674 6.8586 6.8586 6.8798 6.8798 6.9788 6.9788 9.2145 9.2145 9.3383 9.3383 12.2590 12.2590 13.7133 13.7133 17.4983 17.4983 17.5504 17.5504 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 k = 0.2857-0.6598-0.2916 ( 3775 PWs) bands (ev): -64.5856 -64.5856 -31.5258 -31.5258 -31.2380 -31.2380 -31.2379 -31.2379 2.1281 2.1281 2.1320 2.1320 2.7205 2.7205 2.7834 2.7834 2.8515 2.8515 5.2605 5.2605 5.8254 5.8254 5.8702 5.8702 6.0119 6.0119 6.2672 6.2672 6.4786 6.4786 6.5642 6.5642 6.6863 6.6863 6.8411 6.8411 7.0139 7.0139 7.9219 7.9219 8.4220 8.4220 8.9079 8.9079 10.0883 10.0883 14.7264 14.7264 16.6931 16.6931 17.0036 17.0036 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 the Fermi energy is 11.4141 ev ! total energy = -395.73496162 Ry Harris-Foulkes estimate = -395.73496162 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.24661549 Ry hartree contribution = 98.04429241 Ry xc contribution = -85.18396318 Ry ewald contribution = -281.34855326 Ry smearing contrib. (-TS) = -0.00012210 Ry convergence has been achieved in 7 iterations Writing output data file MgCdAg2.save init_run : 2.05s CPU 2.18s WALL ( 1 calls) electrons : 48.75s CPU 50.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.69s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.49s CPU 42.15s WALL ( 8 calls) sum_band : 6.46s CPU 6.96s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.05s WALL ( 8 calls) newd : 0.78s CPU 1.28s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 748 calls) cegterg : 40.30s CPU 40.75s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.15s WALL ( 352 calls) addusdens : 0.53s CPU 0.96s WALL ( 8 calls) Called by *egterg: h_psi : 27.22s CPU 27.63s WALL ( 1685 calls) s_psi : 1.20s CPU 1.14s WALL ( 1685 calls) g_psi : 0.06s CPU 0.05s WALL ( 1289 calls) cdiaghg : 10.19s CPU 10.21s WALL ( 1597 calls) cegterg:over : 1.05s CPU 1.10s WALL ( 1289 calls) cegterg:upda : 0.84s CPU 0.91s WALL ( 1289 calls) cegterg:last : 0.27s CPU 0.29s WALL ( 358 calls) cdiaghg:chol : 0.56s CPU 0.60s WALL ( 1597 calls) cdiaghg:inve : 0.37s CPU 0.38s WALL ( 1597 calls) cdiaghg:para : 0.60s CPU 0.61s WALL ( 3194 calls) Called by h_psi: h_psi:vloc : 24.54s CPU 24.91s WALL ( 1685 calls) h_psi:vnl : 2.61s CPU 2.67s WALL ( 1685 calls) add_vuspsi : 1.29s CPU 1.33s WALL ( 1685 calls) General routines calbec : 1.63s CPU 1.67s WALL ( 2037 calls) fft : 0.11s CPU 0.12s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 26.39s CPU 26.72s WALL ( 263264 calls) interpolate : 0.04s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 8.61s CPU 8.69s WALL ( 263570 calls) PWSCF : 54.76s CPU 58.00s WALL This run was terminated on: 14:39:21 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=