Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 16:37:20 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Zn.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 54 33 10 1611 763 123 Max 55 34 11 1616 777 126 Sum 1969 1213 361 58071 27725 4477 bravais-lattice index = 14 lattice parameter (alat) = 8.6209 a.u. unit-cell volume = 453.0424 (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 = 386.0000 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)= 8.620873 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 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. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 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 Mg 10.00 24.30500 Mg( 1.00) Zn 12.00 65.40900 Zn( 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: 58071 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 27725 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 204, 52) NL pseudopotentials 0.18 Mb ( 102, 116) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1614) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 204, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.18 Mb ( 116, 2, 52) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 43.99486, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 5.4 total cpu time spent up to now is 16.5 secs total energy = -443.67986489 Ry Harris-Foulkes estimate = -443.70190524 Ry estimated scf accuracy < 0.03667437 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 3.3 total cpu time spent up to now is 22.1 secs total energy = -443.68182880 Ry Harris-Foulkes estimate = -443.70453073 Ry estimated scf accuracy < 0.04366226 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 2.1 total cpu time spent up to now is 27.0 secs total energy = -443.69258404 Ry Harris-Foulkes estimate = -443.69340291 Ry estimated scf accuracy < 0.00206278 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 3.0 total cpu time spent up to now is 31.8 secs total energy = -443.69292087 Ry Harris-Foulkes estimate = -443.69307056 Ry estimated scf accuracy < 0.00027243 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.3 total cpu time spent up to now is 36.8 secs total energy = -443.69300382 Ry Harris-Foulkes estimate = -443.69301698 Ry estimated scf accuracy < 0.00002871 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-08, avg # of iterations = 2.4 total cpu time spent up to now is 41.6 secs total energy = -443.69301000 Ry Harris-Foulkes estimate = -443.69300994 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 4.0 total cpu time spent up to now is 47.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -64.6396 -64.6396 -31.5809 -31.5809 -31.2933 -31.2933 -31.2933 -31.2933 2.5390 2.5390 3.7219 3.7219 3.7219 3.7219 4.0100 4.0100 4.0100 4.0100 4.0754 4.0754 5.0926 5.0926 5.0926 5.0926 5.3818 5.3818 5.5751 5.5751 5.5751 5.5751 6.6516 6.6516 6.6516 6.6516 6.9496 6.9496 7.1963 7.1963 7.1963 7.1963 14.0241 14.0241 14.3090 14.3090 14.4425 14.4425 14.4425 14.4425 15.7208 15.7208 15.7939 15.7939 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 ( 3479 PWs) bands (ev): -64.6396 -64.6396 -31.5809 -31.5809 -31.2934 -31.2934 -31.2933 -31.2933 2.7731 2.7731 3.7253 3.7253 3.7258 3.7258 4.0170 4.0170 4.0172 4.0172 4.0626 4.0626 5.1335 5.1335 5.1719 5.1719 5.4438 5.4438 5.6033 5.6033 5.6107 5.6107 6.5763 6.5763 6.6131 6.6131 6.8827 6.8827 7.0806 7.0806 7.1005 7.1005 12.0602 12.0602 13.8592 13.8592 14.0450 14.0450 14.3017 14.3017 15.8843 15.8845 16.1125 16.1125 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 ( 3464 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.4096 3.4096 3.7312 3.7312 3.7505 3.7505 4.0369 4.0369 4.0393 4.0393 4.0543 4.0543 5.1847 5.1847 5.3706 5.3706 5.6285 5.6285 5.6912 5.6912 5.7411 5.7411 6.4244 6.4244 6.5094 6.5094 6.7004 6.7004 6.7904 6.7904 6.8554 6.8554 9.5608 9.5608 13.5384 13.5384 13.6587 13.6587 14.2601 14.2601 15.1542 15.1542 15.3015 15.3015 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 ( 3480 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.7090 3.7090 3.7340 3.7340 4.0045 4.0045 4.0515 4.0515 4.0567 4.0567 4.3454 4.3454 5.1430 5.1430 5.5692 5.5692 5.8086 5.8086 5.9046 5.9046 5.9907 5.9907 6.3342 6.3342 6.3694 6.3694 6.3979 6.3979 6.5993 6.5993 6.6670 6.6670 7.6195 7.6195 13.4476 13.4476 13.5564 13.5564 14.2229 14.2229 14.5608 14.5608 14.6488 14.6488 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 ( 3479 PWs) bands (ev): -64.6396 -64.6396 -31.5809 -31.5809 -31.2934 -31.2934 -31.2933 -31.2933 2.7731 2.7731 3.7253 3.7253 3.7258 3.7258 4.0170 4.0170 4.0172 4.0172 4.0626 4.0626 5.1335 5.1335 5.1719 5.1719 5.4438 5.4438 5.6033 5.6033 5.6107 5.6107 6.5763 6.5763 6.6131 6.6131 6.8827 6.8827 7.0806 7.0806 7.1005 7.1005 12.0602 12.0602 13.8592 13.8592 14.0450 14.0450 14.3017 14.3017 15.8843 15.8845 16.1125 16.1125 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 ( 3491 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 2.8507 2.8507 3.7201 3.7201 3.7297 3.7297 4.0075 4.0075 4.0281 4.0281 4.0579 4.0579 5.0613 5.0613 5.2631 5.2631 5.5040 5.5040 5.5594 5.5594 5.6616 5.6616 6.5498 6.5498 6.5993 6.5993 6.8626 6.8626 6.9511 6.9511 7.1907 7.1907 12.7195 12.7195 12.9200 12.9200 13.5184 13.5184 13.5321 13.5321 14.9130 14.9130 17.0192 17.0193 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 ( 3484 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2934 -31.2934 3.3551 3.3551 3.7251 3.7251 3.7359 3.7359 4.0127 4.0127 4.0376 4.0376 4.0573 4.0573 5.0750 5.0750 5.4528 5.4528 5.5746 5.5746 5.7083 5.7083 5.7650 5.7650 6.4212 6.4212 6.5064 6.5064 6.6426 6.6426 6.8051 6.8051 7.0701 7.0701 10.5011 10.5011 12.1802 12.1802 12.7780 12.7780 13.8052 13.8052 15.0830 15.0830 16.7238 16.7239 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 ( 3475 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6994 3.6994 3.7301 3.7301 3.9677 3.9677 4.0262 4.0262 4.0689 4.0689 4.2535 4.2535 5.1668 5.1668 5.6036 5.6036 5.6756 5.6756 5.8677 5.8677 5.9886 5.9886 6.3045 6.3045 6.3177 6.3177 6.5306 6.5306 6.6874 6.6874 6.7764 6.7764 8.3302 8.3302 11.9707 11.9707 12.0898 12.0898 13.6832 13.6832 16.1019 16.1019 16.2868 16.2868 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 ( 3462 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.7087 3.7087 3.7291 3.7291 3.9917 3.9917 4.0429 4.0429 4.0689 4.0689 4.5642 4.5642 5.2690 5.2690 5.6112 5.6112 5.7405 5.7405 6.0411 6.0411 6.0688 6.0688 6.1236 6.1236 6.3027 6.3027 6.5052 6.5052 6.5647 6.5647 6.9152 6.9152 7.3556 7.3556 11.4106 11.4106 12.5135 12.5135 13.8276 13.8276 15.7722 15.7722 15.8743 15.8743 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 ( 3471 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6652 3.6652 3.7311 3.7311 3.8782 3.8782 4.0372 4.0372 4.0488 4.0488 4.1147 4.1147 5.2301 5.2301 5.4942 5.4942 5.6585 5.6585 5.8057 5.8057 5.8840 5.8840 6.3348 6.3348 6.4273 6.4273 6.5217 6.5217 6.6959 6.6959 6.7830 6.7830 9.0527 9.0527 11.1999 11.1999 13.3806 13.3806 14.2330 14.2330 15.6092 15.6093 15.7518 15.7518 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 0.4441 0.4441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3477 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.1433 3.1433 3.7301 3.7301 3.7311 3.7311 4.0244 4.0244 4.0332 4.0332 4.0484 4.0484 5.1513 5.1513 5.3051 5.3051 5.5824 5.5824 5.6055 5.6055 5.7081 5.7081 6.4632 6.4632 6.5574 6.5574 6.7709 6.7709 6.8624 6.8624 7.0326 7.0326 11.2753 11.2753 11.5251 11.5251 14.5702 14.5702 14.7173 14.7173 15.3070 15.3070 15.6818 15.6818 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 0.0031 0.0031 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 ( 3464 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.4096 3.4096 3.7312 3.7312 3.7505 3.7505 4.0369 4.0369 4.0393 4.0393 4.0543 4.0543 5.1847 5.1847 5.3706 5.3706 5.6285 5.6285 5.6912 5.6912 5.7411 5.7411 6.4244 6.4244 6.5094 6.5094 6.7004 6.7004 6.7904 6.7904 6.8554 6.8554 9.5608 9.5608 13.5384 13.5384 13.6587 13.6587 14.2601 14.2601 15.1542 15.1542 15.3015 15.3015 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 ( 3484 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2934 -31.2934 3.3551 3.3551 3.7251 3.7251 3.7359 3.7359 4.0127 4.0127 4.0376 4.0376 4.0573 4.0573 5.0750 5.0750 5.4528 5.4528 5.5746 5.5746 5.7083 5.7083 5.7650 5.7650 6.4212 6.4212 6.5064 6.5064 6.6426 6.6426 6.8051 6.8051 7.0701 7.0701 10.5011 10.5011 12.1802 12.1802 12.7780 12.7780 13.8052 13.8052 15.0830 15.0830 16.7238 16.7238 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 ( 3495 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6894 3.6894 3.7229 3.7229 3.7285 3.7285 3.9852 3.9852 4.0196 4.0196 4.0870 4.0870 4.9619 4.9619 5.5178 5.5178 5.6756 5.6756 5.8534 5.8534 5.9305 5.9305 6.3758 6.3758 6.3878 6.3878 6.4694 6.4694 6.8057 6.8057 7.1818 7.1818 11.0798 11.0798 11.2423 11.2423 11.2763 11.2763 12.8060 12.8060 13.7278 13.7278 18.3668 18.3668 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 0.9998 0.9998 0.0343 0.0343 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3466 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.6948 3.6948 3.7181 3.7181 3.9656 3.9656 3.9977 3.9977 4.1103 4.1103 4.3541 4.3541 5.0131 5.0131 5.5427 5.5427 5.7997 5.7997 5.8888 5.8888 6.1733 6.1733 6.2546 6.2546 6.3089 6.3089 6.5437 6.5437 6.7612 6.7612 7.0396 7.0396 9.3504 9.3504 10.2398 10.2398 10.7994 10.7994 13.0913 13.0913 14.5083 14.5083 18.2608 18.2609 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 ( 3473 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6948 3.6948 3.7166 3.7166 3.9677 3.9677 4.0056 4.0056 4.1066 4.1066 4.7203 4.7203 5.3515 5.3515 5.6153 5.6153 5.7083 5.7083 5.8183 5.8183 6.0953 6.0953 6.2809 6.2809 6.4055 6.4055 6.6452 6.6452 6.7216 6.7216 7.3604 7.3604 7.6127 7.6127 9.4916 9.4916 11.1530 11.1530 13.2477 13.2477 16.5799 16.5799 17.7611 17.7612 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 0.9617 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3464 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2934 -31.2934 3.6916 3.6916 3.7249 3.7249 3.9657 3.9657 4.0321 4.0321 4.0735 4.0735 4.5422 4.5422 5.4603 5.4603 5.6105 5.6105 5.6123 5.6123 5.9772 5.9772 6.0588 6.0588 6.1339 6.1339 6.3753 6.3753 6.5834 6.5834 6.5963 6.5963 6.6911 6.6911 8.9188 8.9188 9.1707 9.1707 12.0790 12.0790 13.5915 13.5915 17.3909 17.3909 17.5076 17.5078 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 ( 3471 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6652 3.6652 3.7311 3.7311 3.8782 3.8782 4.0372 4.0372 4.0488 4.0488 4.1147 4.1147 5.2301 5.2301 5.4942 5.4942 5.6585 5.6585 5.8057 5.8057 5.8840 5.8840 6.3348 6.3348 6.4273 6.4273 6.5217 6.5217 6.6959 6.6959 6.7830 6.7830 9.0527 9.0527 11.1999 11.1999 13.3806 13.3806 14.2330 14.2330 15.6093 15.6093 15.7518 15.7518 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 0.4441 0.4441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3480 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.7090 3.7090 3.7340 3.7340 4.0045 4.0045 4.0515 4.0515 4.0567 4.0567 4.3454 4.3454 5.1430 5.1430 5.5692 5.5692 5.8086 5.8086 5.9046 5.9046 5.9907 5.9907 6.3342 6.3342 6.3694 6.3694 6.3979 6.3979 6.5993 6.5993 6.6670 6.6670 7.6195 7.6195 13.4476 13.4476 13.5564 13.5564 14.2229 14.2229 14.5608 14.5608 14.6488 14.6488 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 ( 3475 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6994 3.6994 3.7301 3.7301 3.9677 3.9677 4.0262 4.0262 4.0689 4.0689 4.2535 4.2535 5.1668 5.1668 5.6036 5.6036 5.6756 5.6756 5.8677 5.8677 5.9886 5.9886 6.3045 6.3045 6.3177 6.3177 6.5306 6.5306 6.6874 6.6874 6.7764 6.7764 8.3302 8.3302 11.9707 11.9707 12.0898 12.0898 13.6832 13.6832 16.1019 16.1019 16.2868 16.2868 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 ( 3466 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.6948 3.6948 3.7181 3.7181 3.9656 3.9656 3.9977 3.9977 4.1103 4.1103 4.3541 4.3541 5.0131 5.0131 5.5427 5.5427 5.7997 5.7997 5.8888 5.8888 6.1733 6.1733 6.2546 6.2546 6.3089 6.3089 6.5437 6.5437 6.7612 6.7612 7.0396 7.0396 9.3504 9.3504 10.2398 10.2398 10.7994 10.7994 13.0913 13.0913 14.5083 14.5083 18.2608 18.2609 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 ( 3451 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.6788 3.6788 3.7038 3.7038 3.9535 3.9535 3.9932 3.9932 4.1453 4.1453 4.6350 4.6350 4.9455 4.9455 5.4817 5.4817 5.8428 5.8428 6.0075 6.0075 6.2581 6.2581 6.3870 6.3870 6.3929 6.3929 6.5186 6.5186 6.7741 6.7741 7.1889 7.1889 9.0129 9.0129 9.9951 9.9951 10.1408 10.1408 12.5038 12.5038 13.4239 13.4239 20.1637 20.1640 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 ( 3456 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.6822 3.6822 3.7011 3.7011 3.9556 3.9556 3.9854 3.9854 4.1426 4.1426 4.7670 4.7670 5.1335 5.1335 5.5215 5.5215 5.7704 5.7704 5.8864 5.8864 6.1449 6.1449 6.4199 6.4199 6.4862 6.4862 6.7357 6.7357 6.9913 6.9913 7.1151 7.1151 8.5911 8.5911 8.8985 8.8985 10.2278 10.2278 12.9098 12.9098 14.3043 14.3043 19.5201 19.5201 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 ( 3473 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6948 3.6948 3.7166 3.7166 3.9677 3.9677 4.0056 4.0056 4.1066 4.1066 4.7203 4.7203 5.3515 5.3515 5.6153 5.6153 5.7083 5.7083 5.8183 5.8183 6.0953 6.0953 6.2809 6.2809 6.4055 6.4055 6.6452 6.6452 6.7216 6.7216 7.3604 7.3604 7.6127 7.6127 9.4916 9.4916 11.1530 11.1530 13.2477 13.2477 16.5799 16.5799 17.7606 17.7607 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 0.9617 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3462 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.7087 3.7087 3.7291 3.7291 3.9917 3.9917 4.0429 4.0429 4.0689 4.0689 4.5642 4.5642 5.2690 5.2690 5.6112 5.6112 5.7405 5.7405 6.0411 6.0411 6.0688 6.0688 6.1236 6.1236 6.3027 6.3027 6.5052 6.5052 6.5647 6.5647 6.9152 6.9152 7.3556 7.3556 11.4106 11.4106 12.5135 12.5135 13.8276 13.8276 15.7722 15.7722 15.8743 15.8743 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 ( 3484 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2934 -31.2934 3.3551 3.3551 3.7251 3.7251 3.7359 3.7359 4.0127 4.0127 4.0376 4.0376 4.0573 4.0573 5.0750 5.0750 5.4528 5.4528 5.5746 5.5746 5.7083 5.7083 5.7650 5.7650 6.4212 6.4212 6.5064 6.5064 6.6426 6.6426 6.8051 6.8051 7.0701 7.0701 10.5011 10.5011 12.1802 12.1802 12.7780 12.7780 13.8052 13.8052 15.0830 15.0830 16.7238 16.7238 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 ( 3477 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.1433 3.1433 3.7301 3.7301 3.7311 3.7311 4.0244 4.0244 4.0332 4.0332 4.0484 4.0484 5.1513 5.1513 5.3051 5.3051 5.5824 5.5824 5.6055 5.6055 5.7081 5.7081 6.4632 6.4632 6.5574 6.5574 6.7709 6.7709 6.8624 6.8624 7.0326 7.0326 11.2753 11.2753 11.5251 11.5251 14.5702 14.5702 14.7173 14.7173 15.3070 15.3070 15.6818 15.6818 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 0.0031 0.0031 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 ( 3483 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6843 3.6843 3.7265 3.7265 3.8972 3.8972 4.0184 4.0184 4.0593 4.0593 4.1215 4.1215 5.1061 5.1061 5.5895 5.5895 5.6481 5.6481 5.8445 5.8445 5.9483 5.9483 6.3204 6.3204 6.3674 6.3674 6.4963 6.4963 6.7419 6.7419 6.9352 6.9352 10.0430 10.0430 10.1436 10.1436 11.7801 11.7801 14.7048 14.7048 14.9847 14.9847 15.9916 15.9916 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 ( 3454 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6995 3.6995 3.7212 3.7212 3.9659 3.9659 4.0257 4.0257 4.0855 4.0855 4.6071 4.6071 5.3172 5.3172 5.6127 5.6127 5.6966 5.6966 5.9282 5.9282 6.1189 6.1189 6.2015 6.2015 6.3016 6.3016 6.5898 6.5898 6.6846 6.6846 6.8840 6.8840 8.1288 8.1288 10.1787 10.1787 10.8929 10.8929 14.8878 14.8878 15.2760 15.2760 16.9186 16.9186 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 ( 3475 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6994 3.6994 3.7301 3.7301 3.9677 3.9677 4.0262 4.0262 4.0689 4.0689 4.2535 4.2535 5.1668 5.1668 5.6036 5.6036 5.6756 5.6756 5.8677 5.8677 5.9886 5.9886 6.3045 6.3045 6.3177 6.3177 6.5306 6.5306 6.6874 6.6874 6.7764 6.7764 8.3302 8.3302 11.9707 11.9707 12.0898 12.0898 13.6832 13.6832 16.1019 16.1019 16.2868 16.2868 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 ( 3471 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6652 3.6652 3.7311 3.7311 3.8782 3.8782 4.0372 4.0372 4.0488 4.0488 4.1147 4.1147 5.2301 5.2301 5.4942 5.4942 5.6585 5.6585 5.8057 5.8057 5.8840 5.8840 6.3348 6.3348 6.4273 6.4273 6.5217 6.5217 6.6959 6.6959 6.7830 6.7830 9.0527 9.0527 11.1999 11.1999 13.3806 13.3806 14.2330 14.2330 15.6093 15.6093 15.7518 15.7518 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 0.4441 0.4441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3483 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6843 3.6843 3.7265 3.7265 3.8972 3.8972 4.0184 4.0184 4.0593 4.0593 4.1215 4.1215 5.1061 5.1061 5.5895 5.5895 5.6481 5.6481 5.8445 5.8445 5.9483 5.9483 6.3204 6.3204 6.3674 6.3674 6.4963 6.4963 6.7419 6.7419 6.9352 6.9352 10.0430 10.0430 10.1436 10.1436 11.7801 11.7801 14.7048 14.7048 14.9847 14.9847 15.9916 15.9916 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 ( 3466 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.6948 3.6948 3.7181 3.7181 3.9656 3.9656 3.9977 3.9977 4.1103 4.1103 4.3541 4.3541 5.0131 5.0131 5.5427 5.5427 5.7997 5.7997 5.8888 5.8888 6.1733 6.1733 6.2546 6.2546 6.3089 6.3089 6.5437 6.5437 6.7612 6.7612 7.0396 7.0396 9.3504 9.3504 10.2398 10.2398 10.7994 10.7994 13.0913 13.0913 14.5083 14.5083 18.2607 18.2608 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 ( 3451 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6921 3.6921 3.7070 3.7070 3.9554 3.9554 3.9971 3.9971 4.1232 4.1232 4.7152 4.7152 5.1800 5.1800 5.5604 5.5604 5.7517 5.7517 5.8153 5.8153 6.2205 6.2205 6.3481 6.3481 6.3925 6.3925 6.7150 6.7150 6.8504 6.8504 7.0123 7.0123 9.0527 9.0527 9.3322 9.3322 9.4730 9.4730 14.1395 14.1395 14.6143 14.6143 17.5533 17.5534 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 ( 3457 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2934 -31.2934 3.6948 3.6948 3.7104 3.7104 3.9532 3.9532 4.0140 4.0140 4.1056 4.1056 4.7836 4.7836 5.4664 5.4664 5.5229 5.5229 5.6513 5.6513 5.9329 5.9329 6.1771 6.1771 6.2703 6.2703 6.3801 6.3801 6.5779 6.5779 6.7295 6.7295 7.6189 7.6189 8.1373 8.1373 8.7866 8.7866 9.8945 9.8945 14.6286 14.6286 16.5903 16.5903 17.0593 17.0593 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 ( 3454 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6995 3.6995 3.7212 3.7212 3.9659 3.9659 4.0257 4.0257 4.0855 4.0855 4.6071 4.6071 5.3172 5.3172 5.6127 5.6127 5.6966 5.6966 5.9282 5.9282 6.1189 6.1189 6.2015 6.2015 6.3016 6.3016 6.5898 6.5898 6.6846 6.6846 6.8840 6.8840 8.1288 8.1288 10.1787 10.1787 10.8929 10.8929 14.8878 14.8878 15.2760 15.2760 16.9186 16.9186 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 ( 3462 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.7087 3.7087 3.7291 3.7291 3.9917 3.9917 4.0429 4.0429 4.0689 4.0689 4.5642 4.5642 5.2690 5.2690 5.6112 5.6112 5.7405 5.7405 6.0411 6.0411 6.0688 6.0688 6.1236 6.1236 6.3027 6.3027 6.5052 6.5052 6.5647 6.5647 6.9152 6.9152 7.3556 7.3556 11.4106 11.4106 12.5135 12.5135 13.8276 13.8276 15.7722 15.7722 15.8743 15.8743 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 ( 3454 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6995 3.6995 3.7212 3.7212 3.9659 3.9659 4.0257 4.0257 4.0855 4.0855 4.6071 4.6071 5.3172 5.3172 5.6127 5.6127 5.6966 5.6966 5.9282 5.9282 6.1189 6.1189 6.2015 6.2015 6.3016 6.3016 6.5898 6.5898 6.6846 6.6846 6.8840 6.8840 8.1288 8.1288 10.1787 10.1787 10.8929 10.8929 14.8878 14.8878 15.2760 15.2760 16.9186 16.9186 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 ( 3451 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6921 3.6921 3.7070 3.7070 3.9554 3.9554 3.9971 3.9971 4.1232 4.1232 4.7152 4.7152 5.1800 5.1800 5.5604 5.5604 5.7517 5.7517 5.8153 5.8153 6.2205 6.2205 6.3481 6.3481 6.3925 6.3925 6.7150 6.7150 6.8504 6.8504 7.0123 7.0123 9.0528 9.0528 9.3322 9.3322 9.4730 9.4730 14.1395 14.1395 14.6143 14.6143 17.5533 17.5534 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 ( 3456 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2933 -31.2933 3.6822 3.6822 3.7011 3.7011 3.9556 3.9556 3.9854 3.9854 4.1426 4.1426 4.7670 4.7670 5.1335 5.1335 5.5215 5.5215 5.7704 5.7704 5.8864 5.8864 6.1449 6.1449 6.4199 6.4199 6.4862 6.4862 6.7357 6.7357 6.9913 6.9913 7.1151 7.1151 8.5911 8.5911 8.8985 8.8985 10.2278 10.2278 12.9098 12.9098 14.3043 14.3043 19.5201 19.5201 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 ( 3473 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2935 -31.2935 -31.2934 -31.2934 3.6948 3.6948 3.7166 3.7166 3.9677 3.9677 4.0056 4.0056 4.1066 4.1066 4.7203 4.7203 5.3515 5.3515 5.6153 5.6153 5.7083 5.7083 5.8183 5.8183 6.0953 6.0953 6.2809 6.2809 6.4055 6.4055 6.6452 6.6452 6.7216 6.7216 7.3604 7.3604 7.6127 7.6127 9.4916 9.4916 11.1530 11.1530 13.2477 13.2477 16.5799 16.5799 17.7612 17.7612 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 0.9617 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3454 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2933 -31.2933 3.6995 3.6995 3.7212 3.7212 3.9659 3.9659 4.0257 4.0257 4.0855 4.0855 4.6071 4.6071 5.3172 5.3172 5.6127 5.6127 5.6966 5.6966 5.9282 5.9282 6.1189 6.1189 6.2015 6.2015 6.3016 6.3016 6.5898 6.5898 6.6846 6.6846 6.8840 6.8840 8.1288 8.1288 10.1787 10.1787 10.8929 10.8929 14.8878 14.8878 15.2760 15.2760 16.9186 16.9186 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 ( 3464 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2934 -31.2934 3.6916 3.6916 3.7249 3.7249 3.9657 3.9657 4.0321 4.0321 4.0735 4.0735 4.5422 4.5422 5.4603 5.4603 5.6105 5.6105 5.6123 5.6123 5.9772 5.9772 6.0588 6.0588 6.1339 6.1339 6.3753 6.3753 6.5834 6.5834 6.5963 6.5963 6.6911 6.6911 8.9188 8.9188 9.1707 9.1707 12.0790 12.0790 13.5915 13.5915 17.3909 17.3909 17.5075 17.5078 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 ( 3457 PWs) bands (ev): -64.6396 -64.6396 -31.5810 -31.5810 -31.2934 -31.2934 -31.2934 -31.2934 3.6948 3.6948 3.7104 3.7104 3.9532 3.9532 4.0140 4.0140 4.1056 4.1056 4.7836 4.7836 5.4664 5.4664 5.5229 5.5229 5.6513 5.6513 5.9329 5.9329 6.1771 6.1771 6.2703 6.2703 6.3801 6.3801 6.5779 6.5779 6.7295 6.7295 7.6189 7.6189 8.1373 8.1373 8.7866 8.7866 9.8945 9.8945 14.6286 14.6286 16.5903 16.5903 17.0593 17.0593 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 11.1969 ev ! total energy = -443.69301014 Ry Harris-Foulkes estimate = -443.69301014 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.69443731 Ry hartree contribution = 123.98405146 Ry xc contribution = -109.46159692 Ry ewald contribution = -289.52090103 Ry smearing contrib. (-TS) = -0.00012632 Ry convergence has been achieved in 7 iterations Writing output data file MgZnAg2.save init_run : 1.86s CPU 1.95s WALL ( 1 calls) electrons : 42.46s CPU 43.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.63s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.98s CPU 36.62s WALL ( 8 calls) sum_band : 5.97s CPU 6.04s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.49s CPU 0.52s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 748 calls) cegterg : 34.84s CPU 35.34s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.13s WALL ( 352 calls) addusdens : 0.34s CPU 0.34s WALL ( 8 calls) Called by *egterg: h_psi : 24.38s CPU 24.73s WALL ( 1556 calls) s_psi : 1.03s CPU 1.02s WALL ( 1556 calls) g_psi : 0.04s CPU 0.04s WALL ( 1160 calls) cdiaghg : 8.37s CPU 8.44s WALL ( 1468 calls) cegterg:over : 0.88s CPU 0.85s WALL ( 1160 calls) cegterg:upda : 0.62s CPU 0.68s WALL ( 1160 calls) cegterg:last : 0.25s CPU 0.26s WALL ( 352 calls) cdiaghg:chol : 0.44s CPU 0.49s WALL ( 1468 calls) cdiaghg:inve : 0.30s CPU 0.30s WALL ( 1468 calls) cdiaghg:para : 0.49s CPU 0.48s WALL ( 2936 calls) Called by h_psi: h_psi:vloc : 21.98s CPU 22.34s WALL ( 1556 calls) h_psi:vnl : 2.36s CPU 2.34s WALL ( 1556 calls) add_vuspsi : 1.23s CPU 1.19s WALL ( 1556 calls) General routines calbec : 1.37s CPU 1.45s WALL ( 1908 calls) fft : 0.08s CPU 0.07s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 24.34s CPU 24.80s WALL ( 245500 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 8.00s CPU 8.12s WALL ( 245806 calls) PWSCF : 48.11s CPU 50.58s WALL This run was terminated on: 16:38:10 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=