Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 6 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 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 32 9 1565 734 117 Max 55 33 10 1567 755 121 Sum 1945 1177 349 56377 26813 4279 bravais-lattice index = 14 lattice parameter (alat) = 8.5386 a.u. unit-cell volume = 440.1889 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 8.538561 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 56377 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26813 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 196, 58) NL pseudopotentials 0.13 Mb ( 98, 84) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1565) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 196, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.15 Mb ( 84, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 47.99490, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 18.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.1 secs total energy = -529.42629358 Ry Harris-Foulkes estimate = -529.43888156 Ry estimated scf accuracy < 0.04951014 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -529.42673148 Ry Harris-Foulkes estimate = -529.42796593 Ry estimated scf accuracy < 0.00374156 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-06, avg # of iterations = 3.2 total cpu time spent up to now is 20.5 secs total energy = -529.42685318 Ry Harris-Foulkes estimate = -529.42728106 Ry estimated scf accuracy < 0.00081919 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 2.9 total cpu time spent up to now is 25.2 secs total energy = -529.42704944 Ry Harris-Foulkes estimate = -529.42706107 Ry estimated scf accuracy < 0.00002378 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 30.1 secs total energy = -529.42705564 Ry Harris-Foulkes estimate = -529.42705572 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.3 total cpu time spent up to now is 35.2 secs total energy = -529.42705571 Ry Harris-Foulkes estimate = -529.42705573 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 2.5 total cpu time spent up to now is 40.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -61.7837 -61.7837 -61.6213 -61.6213 -61.6213 -61.6213 -61.6213 -61.6213 -29.1019 -29.1019 -28.7418 -28.7418 -28.7418 -28.7418 -28.6086 -28.6086 -28.4467 -28.4467 -28.4467 -28.4467 -28.3022 -28.3022 -28.2831 -28.2831 -28.1468 -28.1468 -28.1468 -28.1468 -28.0849 -28.0849 -28.0849 -28.0849 0.1771 0.1771 9.3243 9.3243 10.6085 10.6085 10.7939 10.7939 10.7939 10.7939 11.2858 11.2858 11.3983 11.3983 11.3983 11.3983 11.9876 11.9876 14.6156 14.6156 16.4530 16.4530 16.7356 16.7357 16.7520 16.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8930 0.8930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3383 PWs) bands (ev): -61.7778 -61.7778 -61.6273 -61.6273 -61.6213 -61.6213 -61.6213 -61.6213 -29.0763 -29.0763 -28.7363 -28.7363 -28.7319 -28.7319 -28.5993 -28.5993 -28.4452 -28.4452 -28.4351 -28.4351 -28.3186 -28.3186 -28.2893 -28.2893 -28.1608 -28.1608 -28.1498 -28.1498 -28.1086 -28.1086 -28.0883 -28.0883 0.3894 0.3894 7.9022 7.9022 9.9537 9.9537 10.1730 10.1730 10.2813 10.2813 11.8726 11.8726 11.9710 11.9710 12.1199 12.1199 13.3489 13.3489 14.6009 14.6009 15.5050 15.5050 15.5060 15.5060 17.9133 17.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3380 PWs) bands (ev): -61.7624 -61.7624 -61.6429 -61.6429 -61.6213 -61.6213 -61.6213 -61.6213 -29.0140 -29.0140 -28.7245 -28.7245 -28.7019 -28.7019 -28.5755 -28.5755 -28.4404 -28.4404 -28.3999 -28.3999 -28.3706 -28.3706 -28.3064 -28.3064 -28.2044 -28.2044 -28.1659 -28.1659 -28.1510 -28.1510 -28.0926 -28.0926 1.0027 1.0027 5.8635 5.8635 9.3397 9.3397 9.6971 9.6971 9.8015 9.8015 12.1552 12.1552 12.2382 12.2382 12.5346 12.5346 13.7988 13.7988 15.7535 15.7535 15.7654 15.7654 17.2149 17.2149 20.0155 20.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3386 PWs) bands (ev): -61.7462 -61.7462 -61.6593 -61.6593 -61.6213 -61.6213 -61.6213 -61.6213 -28.9594 -28.9594 -28.7156 -28.7156 -28.6506 -28.6506 -28.5638 -28.5638 -28.4614 -28.4614 -28.3921 -28.3921 -28.3454 -28.3454 -28.3438 -28.3438 -28.2683 -28.2683 -28.2023 -28.2023 -28.1561 -28.1561 -28.0945 -28.0945 1.8524 1.8524 4.2551 4.2551 9.0507 9.0507 9.4670 9.4670 9.5718 9.5718 11.9991 11.9991 12.0646 12.0646 12.0906 12.0906 15.2872 15.2872 17.2945 17.2945 17.3219 17.3219 18.4746 18.4746 19.4037 19.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3383 PWs) bands (ev): -61.7778 -61.7778 -61.6273 -61.6273 -61.6213 -61.6213 -61.6213 -61.6213 -29.0763 -29.0763 -28.7363 -28.7363 -28.7319 -28.7319 -28.5993 -28.5993 -28.4452 -28.4452 -28.4351 -28.4351 -28.3186 -28.3186 -28.2893 -28.2893 -28.1608 -28.1608 -28.1498 -28.1498 -28.1086 -28.1086 -28.0883 -28.0883 0.3894 0.3894 7.9022 7.9022 9.9537 9.9537 10.1730 10.1730 10.2813 10.2813 11.8726 11.8726 11.9710 11.9710 12.1199 12.1199 13.3489 13.3489 14.6009 14.6009 15.5050 15.5050 15.5060 15.5060 17.9133 17.9133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3379 PWs) bands (ev): -61.7757 -61.7757 -61.6294 -61.6294 -61.6213 -61.6213 -61.6213 -61.6213 -29.0670 -29.0670 -28.7381 -28.7381 -28.7258 -28.7258 -28.5960 -28.5960 -28.4418 -28.4418 -28.4344 -28.4344 -28.3217 -28.3217 -28.2937 -28.2937 -28.1617 -28.1617 -28.1557 -28.1557 -28.1050 -28.1050 -28.0998 -28.0998 0.4605 0.4605 7.9138 7.9138 9.5453 9.5453 9.5754 9.5754 10.0846 10.0846 11.5342 11.5342 12.7940 12.7940 12.8146 12.8146 13.7564 13.7564 13.9329 13.9329 15.7793 15.7793 16.6923 17.2258 17.2258 17.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3384 PWs) bands (ev): -61.7630 -61.7630 -61.6423 -61.6423 -61.6213 -61.6213 -61.6213 -61.6213 -29.0140 -29.0140 -28.7306 -28.7306 -28.7036 -28.7036 -28.5759 -28.5759 -28.4373 -28.4373 -28.4099 -28.4099 -28.3609 -28.3609 -28.3064 -28.3064 -28.1974 -28.1974 -28.1638 -28.1638 -28.1414 -28.1414 -28.1057 -28.1057 0.9431 0.9431 6.4425 6.4425 8.4506 8.4506 9.0906 9.0906 10.4833 10.4833 11.4564 11.4564 12.4771 12.4771 13.3319 13.3319 14.5197 14.5197 15.6958 15.6958 16.1944 16.1944 16.6448 16.6448 18.8929 18.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3366 PWs) bands (ev): -61.7455 -61.7455 -61.6600 -61.6600 -61.6213 -61.6213 -61.6213 -61.6213 -28.9501 -28.9501 -28.7190 -28.7190 -28.6676 -28.6676 -28.5579 -28.5579 -28.4512 -28.4512 -28.4063 -28.4063 -28.3557 -28.3557 -28.3294 -28.3294 -28.2488 -28.2488 -28.1942 -28.1942 -28.1645 -28.1645 -28.1086 -28.1086 1.7527 1.7527 4.7736 4.7736 7.7854 7.7854 8.9562 8.9562 10.2497 10.2497 11.8241 11.8241 12.7441 12.7441 13.0453 13.0453 14.6460 14.6460 16.9438 16.9438 17.9369 17.9369 18.0614 18.0614 19.1102 19.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4713 0.4713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3360 PWs) bands (ev): -61.7384 -61.7384 -61.6672 -61.6672 -61.6214 -61.6214 -61.6213 -61.6213 -28.9289 -28.9289 -28.7134 -28.7134 -28.6423 -28.6423 -28.5674 -28.5674 -28.4720 -28.4720 -28.3969 -28.3969 -28.3571 -28.3571 -28.3025 -28.3025 -28.2843 -28.2843 -28.2156 -28.2156 -28.1659 -28.1659 -28.1089 -28.1089 2.2177 2.2177 4.0810 4.0810 7.4723 7.4723 9.1622 9.1622 10.2480 10.2480 11.5554 11.5554 12.6330 12.6330 13.6316 13.6316 14.8971 14.8971 17.0121 17.0121 17.0403 17.0403 19.2370 19.2370 19.9769 19.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3375 PWs) bands (ev): -61.7516 -61.7516 -61.6539 -61.6539 -61.6214 -61.6214 -61.6213 -61.6213 -28.9713 -28.9713 -28.7188 -28.7188 -28.6843 -28.6843 -28.5617 -28.5617 -28.4400 -28.4400 -28.4124 -28.4124 -28.3688 -28.3688 -28.3121 -28.3121 -28.2291 -28.2291 -28.1847 -28.1847 -28.1615 -28.1615 -28.1066 -28.1066 1.4568 1.4568 5.3046 5.3046 7.5252 7.5252 9.6559 9.6559 10.5886 10.5886 11.6587 11.6587 12.3314 12.3314 13.1621 13.1621 14.7500 14.7500 15.3486 15.3486 17.1884 17.1884 18.2492 18.2492 19.8161 19.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3381 PWs) bands (ev): -61.7685 -61.7685 -61.6367 -61.6367 -61.6213 -61.6213 -61.6213 -61.6213 -29.0370 -29.0370 -28.7297 -28.7297 -28.7159 -28.7159 -28.5845 -28.5845 -28.4417 -28.4417 -28.4170 -28.4170 -28.3488 -28.3488 -28.2971 -28.2971 -28.1828 -28.1828 -28.1577 -28.1577 -28.1336 -28.1336 -28.0985 -28.0985 0.7370 0.7370 6.9186 6.9186 8.2256 8.2256 10.2708 10.2708 10.8819 10.8819 11.8635 11.8635 11.8890 11.8890 12.2660 12.2660 14.7701 14.7701 14.8089 14.8089 15.3045 15.3045 16.8215 16.8215 17.8744 17.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3380 PWs) bands (ev): -61.7624 -61.7624 -61.6429 -61.6429 -61.6213 -61.6213 -61.6213 -61.6213 -29.0140 -29.0140 -28.7245 -28.7245 -28.7019 -28.7019 -28.5755 -28.5755 -28.4404 -28.4404 -28.3999 -28.3999 -28.3706 -28.3706 -28.3064 -28.3064 -28.2044 -28.2044 -28.1659 -28.1659 -28.1510 -28.1510 -28.0926 -28.0926 1.0027 1.0027 5.8635 5.8635 9.3397 9.3397 9.6971 9.6971 9.8015 9.8015 12.1552 12.1552 12.2382 12.2382 12.5346 12.5346 13.7988 13.7988 15.7535 15.7535 15.7654 15.7654 17.2149 17.2149 20.0154 20.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3384 PWs) bands (ev): -61.7630 -61.7630 -61.6423 -61.6423 -61.6213 -61.6213 -61.6213 -61.6213 -29.0140 -29.0140 -28.7306 -28.7306 -28.7036 -28.7036 -28.5759 -28.5759 -28.4373 -28.4373 -28.4099 -28.4099 -28.3609 -28.3609 -28.3064 -28.3064 -28.1974 -28.1974 -28.1638 -28.1638 -28.1414 -28.1414 -28.1057 -28.1057 0.9431 0.9431 6.4425 6.4425 8.4506 8.4506 9.0906 9.0906 10.4833 10.4833 11.4564 11.4564 12.4771 12.4771 13.3319 13.3319 14.5197 14.5197 15.6958 15.6958 16.1944 16.1944 16.6448 16.6448 18.8928 18.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3367 PWs) bands (ev): -61.7533 -61.7533 -61.6521 -61.6521 -61.6213 -61.6213 -61.6213 -61.6213 -28.9725 -28.9725 -28.7376 -28.7376 -28.6833 -28.6833 -28.5615 -28.5615 -28.4234 -28.4234 -28.4123 -28.4123 -28.3664 -28.3664 -28.3268 -28.3268 -28.2162 -28.2162 -28.1888 -28.1888 -28.1336 -28.1336 -28.1280 -28.1280 1.2890 1.2890 6.0634 6.0634 8.5328 8.5328 8.5452 8.5452 9.1033 9.1033 10.2701 10.2701 14.5611 14.5611 14.6118 14.6118 15.2047 15.2047 16.0779 16.0779 17.0687 17.0687 17.4132 17.4132 18.5700 18.5700 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 0.9978 0.9978 0.9169 0.9169 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 0.4082 ( 3386 PWs) bands (ev): -61.7365 -61.7365 -61.6691 -61.6691 -61.6214 -61.6214 -61.6214 -61.6214 -28.9086 -28.9086 -28.7400 -28.7400 -28.6560 -28.6560 -28.5492 -28.5492 -28.4439 -28.4439 -28.4051 -28.4051 -28.3591 -28.3591 -28.3337 -28.3337 -28.2656 -28.2656 -28.2030 -28.2030 -28.1606 -28.1606 -28.1314 -28.1314 1.9975 1.9975 4.9850 4.9850 7.2604 7.2604 8.3269 8.3269 9.3748 9.3748 10.6891 10.6891 14.0124 14.0124 14.7383 14.7383 16.3559 16.3559 17.2139 17.2139 18.0949 18.0949 18.4879 18.4879 19.1804 19.1804 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3355 PWs) bands (ev): -61.7237 -61.7237 -61.6819 -61.6819 -61.6214 -61.6214 -61.6214 -61.6214 -28.8701 -28.8701 -28.7326 -28.7326 -28.6353 -28.6353 -28.5773 -28.5773 -28.4625 -28.4625 -28.4015 -28.4015 -28.3559 -28.3559 -28.3039 -28.3039 -28.2754 -28.2754 -28.2180 -28.2180 -28.1944 -28.1944 -28.1312 -28.1312 2.7350 2.7350 4.0994 4.0994 6.3530 6.3530 8.4861 8.4861 9.4606 9.4606 12.5362 12.5362 13.3827 13.3827 14.1624 14.1624 15.2604 15.2604 17.2543 17.2543 17.6008 17.6008 19.9574 19.9574 20.6572 20.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3372 PWs) bands (ev): -61.7343 -61.7343 -61.6713 -61.6713 -61.6214 -61.6214 -61.6213 -61.6213 -28.9060 -28.9060 -28.7175 -28.7175 -28.6596 -28.6596 -28.5620 -28.5620 -28.4630 -28.4630 -28.4228 -28.4228 -28.3467 -28.3467 -28.2909 -28.2909 -28.2644 -28.2644 -28.2117 -28.2117 -28.1868 -28.1868 -28.1251 -28.1251 2.2253 2.2253 4.6755 4.6755 6.2826 6.2826 8.9857 8.9857 9.9699 9.9699 12.7722 12.7722 13.3561 13.3561 13.6312 13.6312 14.5991 14.5991 15.7438 15.7438 17.3353 17.3353 19.3442 19.3442 21.3235 21.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9656 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3375 PWs) bands (ev): -61.7516 -61.7516 -61.6539 -61.6539 -61.6214 -61.6214 -61.6213 -61.6213 -28.9713 -28.9713 -28.7188 -28.7188 -28.6843 -28.6843 -28.5617 -28.5617 -28.4400 -28.4400 -28.4124 -28.4124 -28.3688 -28.3688 -28.3121 -28.3121 -28.2291 -28.2291 -28.1847 -28.1847 -28.1615 -28.1615 -28.1066 -28.1066 1.4568 1.4568 5.3046 5.3046 7.5252 7.5252 9.6559 9.6559 10.5886 10.5886 11.6587 11.6587 12.3314 12.3314 13.1621 13.1621 14.7500 14.7500 15.3486 15.3486 17.1884 17.1884 18.2492 18.2492 19.8161 19.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3386 PWs) bands (ev): -61.7462 -61.7462 -61.6593 -61.6593 -61.6213 -61.6213 -61.6213 -61.6213 -28.9594 -28.9594 -28.7156 -28.7156 -28.6506 -28.6506 -28.5638 -28.5638 -28.4614 -28.4614 -28.3921 -28.3921 -28.3454 -28.3454 -28.3438 -28.3438 -28.2683 -28.2683 -28.2023 -28.2023 -28.1561 -28.1561 -28.0945 -28.0945 1.8524 1.8524 4.2551 4.2551 9.0507 9.0507 9.4670 9.4670 9.5718 9.5718 11.9991 11.9991 12.0646 12.0646 12.0906 12.0906 15.2872 15.2872 17.2945 17.2945 17.3219 17.3219 18.4746 18.4746 19.4037 19.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3366 PWs) bands (ev): -61.7455 -61.7455 -61.6600 -61.6600 -61.6213 -61.6213 -61.6213 -61.6213 -28.9501 -28.9501 -28.7190 -28.7190 -28.6676 -28.6676 -28.5579 -28.5579 -28.4512 -28.4512 -28.4063 -28.4063 -28.3557 -28.3557 -28.3294 -28.3294 -28.2488 -28.2488 -28.1942 -28.1942 -28.1645 -28.1645 -28.1086 -28.1086 1.7527 1.7527 4.7736 4.7736 7.7854 7.7854 8.9562 8.9562 10.2497 10.2497 11.8241 11.8241 12.7441 12.7441 13.0453 13.0453 14.6460 14.6460 16.9438 16.9438 17.9369 17.9369 18.0614 18.0614 19.1102 19.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4713 0.4713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3386 PWs) bands (ev): -61.7365 -61.7365 -61.6691 -61.6691 -61.6214 -61.6214 -61.6214 -61.6214 -28.9086 -28.9086 -28.7400 -28.7400 -28.6560 -28.6560 -28.5492 -28.5492 -28.4439 -28.4439 -28.4051 -28.4051 -28.3591 -28.3591 -28.3337 -28.3337 -28.2656 -28.2656 -28.2030 -28.2030 -28.1606 -28.1606 -28.1314 -28.1314 1.9975 1.9975 4.9850 4.9850 7.2604 7.2604 8.3269 8.3269 9.3748 9.3748 10.6891 10.6891 14.0124 14.0124 14.7383 14.7383 16.3559 16.3559 17.2139 17.2139 18.0949 18.0949 18.4879 18.4879 19.1804 19.1805 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3362 PWs) bands (ev): -61.7209 -61.7209 -61.6848 -61.6848 -61.6214 -61.6214 -61.6214 -61.6214 -28.8529 -28.8529 -28.7665 -28.7665 -28.6241 -28.6241 -28.5563 -28.5563 -28.4364 -28.4364 -28.3974 -28.3974 -28.3642 -28.3642 -28.3338 -28.3338 -28.2893 -28.2893 -28.2507 -28.2507 -28.1443 -28.1443 -28.1427 -28.1427 2.5933 2.5933 4.2450 4.2450 8.0048 8.0048 8.0083 8.0083 8.7504 8.7504 9.1193 9.1193 16.0817 16.0817 16.1198 16.1198 16.5317 16.5317 17.4132 17.4132 18.6231 18.6231 19.9166 19.9167 20.0332 20.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3346 PWs) bands (ev): -61.7068 -61.7068 -61.6988 -61.6988 -61.6214 -61.6214 -61.6214 -61.6214 -28.8175 -28.8175 -28.7800 -28.7800 -28.6008 -28.6008 -28.5910 -28.5910 -28.4401 -28.4401 -28.3989 -28.3989 -28.3476 -28.3476 -28.3380 -28.3380 -28.2858 -28.2858 -28.2536 -28.2536 -28.1660 -28.1660 -28.1399 -28.1399 3.3301 3.3301 3.5302 3.5302 6.8206 6.8206 8.0635 8.0635 8.9696 8.9696 10.3787 10.3787 15.1559 15.1559 15.6498 15.6498 16.2937 16.2937 18.2112 18.2112 18.2543 18.2543 20.3642 20.3642 20.5608 20.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3355 PWs) bands (ev): -61.7237 -61.7237 -61.6819 -61.6819 -61.6214 -61.6214 -61.6214 -61.6214 -28.8701 -28.8701 -28.7326 -28.7326 -28.6353 -28.6353 -28.5773 -28.5773 -28.4625 -28.4625 -28.4015 -28.4015 -28.3559 -28.3559 -28.3039 -28.3039 -28.2754 -28.2754 -28.2180 -28.2180 -28.1944 -28.1944 -28.1312 -28.1312 2.7350 2.7350 4.0994 4.0994 6.3530 6.3530 8.4861 8.4861 9.4606 9.4606 12.5362 12.5362 13.3827 13.3827 14.1624 14.1624 15.2604 15.2604 17.2543 17.2543 17.6008 17.6008 19.9574 19.9574 20.6572 20.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3360 PWs) bands (ev): -61.7384 -61.7384 -61.6672 -61.6672 -61.6214 -61.6214 -61.6213 -61.6213 -28.9289 -28.9289 -28.7134 -28.7134 -28.6423 -28.6423 -28.5674 -28.5674 -28.4720 -28.4720 -28.3969 -28.3969 -28.3571 -28.3571 -28.3025 -28.3025 -28.2843 -28.2843 -28.2156 -28.2156 -28.1659 -28.1659 -28.1089 -28.1089 2.2177 2.2177 4.0810 4.0810 7.4723 7.4723 9.1622 9.1622 10.2480 10.2480 11.5554 11.5554 12.6330 12.6330 13.6316 13.6316 14.8971 14.8971 17.0121 17.0121 17.0403 17.0403 19.2370 19.2370 19.9769 19.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3384 PWs) bands (ev): -61.7630 -61.7630 -61.6423 -61.6423 -61.6213 -61.6213 -61.6213 -61.6213 -29.0140 -29.0140 -28.7306 -28.7306 -28.7036 -28.7036 -28.5759 -28.5759 -28.4373 -28.4373 -28.4099 -28.4099 -28.3609 -28.3609 -28.3064 -28.3064 -28.1974 -28.1974 -28.1638 -28.1638 -28.1414 -28.1414 -28.1057 -28.1057 0.9431 0.9431 6.4425 6.4425 8.4506 8.4506 9.0906 9.0906 10.4833 10.4833 11.4564 11.4564 12.4771 12.4771 13.3319 13.3319 14.5197 14.5197 15.6958 15.6958 16.1944 16.1944 16.6448 16.6448 18.8929 18.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3381 PWs) bands (ev): -61.7685 -61.7685 -61.6367 -61.6367 -61.6213 -61.6213 -61.6213 -61.6213 -29.0370 -29.0370 -28.7297 -28.7297 -28.7159 -28.7159 -28.5845 -28.5845 -28.4417 -28.4417 -28.4170 -28.4170 -28.3488 -28.3488 -28.2971 -28.2971 -28.1828 -28.1828 -28.1577 -28.1577 -28.1336 -28.1336 -28.0985 -28.0985 0.7370 0.7370 6.9186 6.9186 8.2256 8.2256 10.2708 10.2708 10.8819 10.8819 11.8635 11.8635 11.8890 11.8890 12.2660 12.2660 14.7701 14.7701 14.8089 14.8089 15.3045 15.3045 16.8215 16.8215 17.8744 17.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3394 PWs) bands (ev): -61.7483 -61.7483 -61.6571 -61.6571 -61.6214 -61.6214 -61.6213 -61.6213 -28.9551 -28.9551 -28.7272 -28.7272 -28.6797 -28.6797 -28.5568 -28.5568 -28.4347 -28.4347 -28.4168 -28.4168 -28.3679 -28.3679 -28.3155 -28.3155 -28.2369 -28.2369 -28.1789 -28.1789 -28.1617 -28.1617 -28.1218 -28.1218 1.5381 1.5381 5.5646 5.5646 7.2101 7.2101 8.6486 8.6486 10.9571 10.9571 11.2753 11.2753 12.1689 12.1689 14.2028 14.2028 15.7482 15.7482 15.9925 15.9925 16.5376 16.5376 18.7099 18.7099 19.5252 19.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3361 PWs) bands (ev): -61.7315 -61.7315 -61.6741 -61.6741 -61.6214 -61.6214 -61.6214 -61.6214 -28.8964 -28.8964 -28.7235 -28.7235 -28.6498 -28.6498 -28.5648 -28.5648 -28.4655 -28.4655 -28.4062 -28.4062 -28.3551 -28.3551 -28.3013 -28.3013 -28.2734 -28.2734 -28.2110 -28.2110 -28.1806 -28.1806 -28.1293 -28.1293 2.3688 2.3688 4.4094 4.4094 6.6563 6.6563 8.1169 8.1169 11.1227 11.1227 11.5102 11.5102 12.7844 12.7844 14.4161 14.4161 14.8659 14.8659 16.9679 16.9679 17.4761 17.4761 19.3273 19.3273 20.5043 20.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3366 PWs) bands (ev): -61.7455 -61.7455 -61.6600 -61.6600 -61.6213 -61.6213 -61.6213 -61.6213 -28.9501 -28.9501 -28.7190 -28.7190 -28.6676 -28.6676 -28.5579 -28.5579 -28.4512 -28.4512 -28.4063 -28.4063 -28.3557 -28.3557 -28.3294 -28.3294 -28.2488 -28.2488 -28.1942 -28.1942 -28.1645 -28.1645 -28.1086 -28.1086 1.7527 1.7527 4.7736 4.7736 7.7854 7.7854 8.9562 8.9562 10.2497 10.2497 11.8241 11.8241 12.7441 12.7441 13.0453 13.0453 14.6460 14.6460 16.9438 16.9438 17.9369 17.9369 18.0614 18.0614 19.1102 19.1102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4713 0.4713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3375 PWs) bands (ev): -61.7516 -61.7516 -61.6539 -61.6539 -61.6214 -61.6214 -61.6213 -61.6213 -28.9713 -28.9713 -28.7188 -28.7188 -28.6843 -28.6843 -28.5617 -28.5617 -28.4400 -28.4400 -28.4124 -28.4124 -28.3688 -28.3688 -28.3121 -28.3121 -28.2291 -28.2291 -28.1847 -28.1847 -28.1615 -28.1615 -28.1066 -28.1066 1.4568 1.4568 5.3046 5.3046 7.5252 7.5252 9.6559 9.6559 10.5886 10.5886 11.6587 11.6587 12.3314 12.3314 13.1621 13.1621 14.7500 14.7500 15.3486 15.3486 17.1884 17.1884 18.2492 18.2492 19.8161 19.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3394 PWs) bands (ev): -61.7483 -61.7483 -61.6571 -61.6571 -61.6214 -61.6214 -61.6213 -61.6213 -28.9551 -28.9551 -28.7272 -28.7272 -28.6797 -28.6797 -28.5568 -28.5568 -28.4347 -28.4347 -28.4168 -28.4168 -28.3679 -28.3679 -28.3155 -28.3155 -28.2369 -28.2369 -28.1789 -28.1789 -28.1617 -28.1617 -28.1218 -28.1218 1.5381 1.5381 5.5646 5.5646 7.2101 7.2101 8.6486 8.6486 10.9571 10.9571 11.2753 11.2753 12.1689 12.1689 14.2028 14.2028 15.7482 15.7482 15.9925 15.9925 16.5376 16.5376 18.7099 18.7099 19.5252 19.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3386 PWs) bands (ev): -61.7365 -61.7365 -61.6691 -61.6691 -61.6214 -61.6214 -61.6214 -61.6214 -28.9086 -28.9086 -28.7400 -28.7400 -28.6560 -28.6560 -28.5492 -28.5492 -28.4439 -28.4439 -28.4051 -28.4051 -28.3591 -28.3591 -28.3337 -28.3337 -28.2656 -28.2656 -28.2030 -28.2030 -28.1606 -28.1606 -28.1314 -28.1314 1.9975 1.9975 4.9850 4.9850 7.2604 7.2604 8.3269 8.3269 9.3748 9.3748 10.6891 10.6891 14.0124 14.0124 14.7383 14.7383 16.3559 16.3559 17.2139 17.2139 18.0949 18.0949 18.4879 18.4879 19.1804 19.1804 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3356 PWs) bands (ev): -61.7191 -61.7191 -61.6865 -61.6865 -61.6214 -61.6214 -61.6214 -61.6214 -28.8482 -28.8482 -28.7560 -28.7560 -28.6304 -28.6304 -28.5708 -28.5708 -28.4521 -28.4521 -28.3884 -28.3884 -28.3684 -28.3684 -28.3166 -28.3166 -28.2891 -28.2891 -28.2214 -28.2214 -28.1729 -28.1729 -28.1442 -28.1442 2.7636 2.7636 4.1921 4.1921 6.8433 6.8433 7.2918 7.2918 10.5169 10.5169 10.6300 10.6300 13.6059 13.6059 15.0813 15.0813 16.7484 16.7484 17.5586 17.5586 18.7355 18.7355 19.5140 19.5140 19.5877 19.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3356 PWs) bands (ev): -61.7141 -61.7141 -61.6916 -61.6916 -61.6214 -61.6214 -61.6214 -61.6214 -28.8366 -28.8366 -28.7508 -28.7508 -28.6268 -28.6268 -28.5917 -28.5917 -28.4549 -28.4549 -28.3946 -28.3946 -28.3534 -28.3534 -28.3323 -28.3323 -28.2462 -28.2462 -28.2256 -28.2256 -28.2005 -28.2005 -28.1458 -28.1458 3.1159 3.1159 3.8960 3.8960 6.2390 6.2390 7.3402 7.3402 10.8652 10.8652 12.5396 12.5396 13.0446 13.0446 13.1960 13.1960 16.3636 16.3636 17.8764 17.8764 18.1933 18.1933 19.9797 19.9797 20.1546 20.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3361 PWs) bands (ev): -61.7315 -61.7315 -61.6741 -61.6741 -61.6214 -61.6214 -61.6214 -61.6214 -28.8964 -28.8964 -28.7235 -28.7235 -28.6498 -28.6498 -28.5648 -28.5648 -28.4655 -28.4655 -28.4062 -28.4062 -28.3551 -28.3551 -28.3013 -28.3013 -28.2734 -28.2734 -28.2110 -28.2110 -28.1806 -28.1806 -28.1293 -28.1293 2.3688 2.3688 4.4094 4.4094 6.6563 6.6563 8.1169 8.1169 11.1227 11.1227 11.5102 11.5102 12.7844 12.7844 14.4161 14.4161 14.8659 14.8659 16.9679 16.9679 17.4761 17.4761 19.3273 19.3273 20.5043 20.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3360 PWs) bands (ev): -61.7384 -61.7384 -61.6672 -61.6672 -61.6214 -61.6214 -61.6213 -61.6213 -28.9289 -28.9289 -28.7134 -28.7134 -28.6423 -28.6423 -28.5674 -28.5674 -28.4720 -28.4720 -28.3969 -28.3969 -28.3571 -28.3571 -28.3025 -28.3025 -28.2843 -28.2843 -28.2156 -28.2156 -28.1659 -28.1659 -28.1089 -28.1089 2.2177 2.2177 4.0810 4.0810 7.4723 7.4723 9.1622 9.1622 10.2480 10.2480 11.5554 11.5554 12.6330 12.6330 13.6316 13.6316 14.8971 14.8971 17.0121 17.0121 17.0403 17.0403 19.2370 19.2370 19.9769 19.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3361 PWs) bands (ev): -61.7315 -61.7315 -61.6741 -61.6741 -61.6214 -61.6214 -61.6214 -61.6214 -28.8964 -28.8964 -28.7235 -28.7235 -28.6498 -28.6498 -28.5648 -28.5648 -28.4655 -28.4655 -28.4062 -28.4062 -28.3551 -28.3551 -28.3013 -28.3013 -28.2734 -28.2734 -28.2110 -28.2110 -28.1806 -28.1806 -28.1293 -28.1293 2.3688 2.3688 4.4094 4.4094 6.6563 6.6563 8.1169 8.1169 11.1227 11.1227 11.5102 11.5102 12.7844 12.7844 14.4161 14.4161 14.8659 14.8659 16.9679 16.9679 17.4761 17.4761 19.3273 19.3273 20.5043 20.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3356 PWs) bands (ev): -61.7191 -61.7191 -61.6865 -61.6865 -61.6214 -61.6214 -61.6214 -61.6214 -28.8482 -28.8482 -28.7560 -28.7560 -28.6304 -28.6304 -28.5708 -28.5708 -28.4521 -28.4521 -28.3884 -28.3884 -28.3684 -28.3684 -28.3166 -28.3166 -28.2891 -28.2891 -28.2214 -28.2214 -28.1729 -28.1729 -28.1442 -28.1442 2.7636 2.7636 4.1921 4.1921 6.8433 6.8433 7.2918 7.2918 10.5169 10.5169 10.6300 10.6300 13.6059 13.6059 15.0813 15.0813 16.7484 16.7484 17.5586 17.5586 18.7355 18.7355 19.5140 19.5140 19.5877 19.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3346 PWs) bands (ev): -61.7068 -61.7068 -61.6988 -61.6988 -61.6214 -61.6214 -61.6214 -61.6214 -28.8175 -28.8175 -28.7800 -28.7800 -28.6008 -28.6008 -28.5910 -28.5910 -28.4401 -28.4401 -28.3989 -28.3989 -28.3476 -28.3476 -28.3380 -28.3380 -28.2858 -28.2858 -28.2536 -28.2536 -28.1660 -28.1660 -28.1399 -28.1399 3.3301 3.3301 3.5302 3.5302 6.8206 6.8206 8.0635 8.0635 8.9696 8.9696 10.3787 10.3787 15.1559 15.1559 15.6498 15.6498 16.2937 16.2937 18.2112 18.2112 18.2543 18.2543 20.3642 20.3642 20.5608 20.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3355 PWs) bands (ev): -61.7237 -61.7237 -61.6819 -61.6819 -61.6214 -61.6214 -61.6214 -61.6214 -28.8701 -28.8701 -28.7326 -28.7326 -28.6353 -28.6353 -28.5773 -28.5773 -28.4625 -28.4625 -28.4015 -28.4015 -28.3559 -28.3559 -28.3039 -28.3039 -28.2754 -28.2754 -28.2180 -28.2180 -28.1944 -28.1944 -28.1312 -28.1312 2.7350 2.7350 4.0994 4.0994 6.3530 6.3530 8.4861 8.4861 9.4606 9.4606 12.5362 12.5362 13.3827 13.3827 14.1624 14.1624 15.2604 15.2604 17.2543 17.2543 17.6008 17.6008 19.9574 19.9574 20.6571 20.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3361 PWs) bands (ev): -61.7315 -61.7315 -61.6741 -61.6741 -61.6214 -61.6214 -61.6214 -61.6214 -28.8964 -28.8964 -28.7235 -28.7235 -28.6498 -28.6498 -28.5648 -28.5648 -28.4655 -28.4655 -28.4062 -28.4062 -28.3551 -28.3551 -28.3013 -28.3013 -28.2734 -28.2734 -28.2110 -28.2110 -28.1806 -28.1806 -28.1293 -28.1293 2.3688 2.3688 4.4094 4.4094 6.6563 6.6563 8.1169 8.1169 11.1227 11.1227 11.5102 11.5102 12.7844 12.7844 14.4161 14.4161 14.8659 14.8659 16.9679 16.9679 17.4761 17.4761 19.3273 19.3273 20.5043 20.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3372 PWs) bands (ev): -61.7343 -61.7343 -61.6713 -61.6713 -61.6214 -61.6214 -61.6213 -61.6213 -28.9060 -28.9060 -28.7175 -28.7175 -28.6596 -28.6596 -28.5620 -28.5620 -28.4630 -28.4630 -28.4228 -28.4228 -28.3467 -28.3467 -28.2909 -28.2909 -28.2644 -28.2644 -28.2117 -28.2117 -28.1868 -28.1868 -28.1251 -28.1251 2.2253 2.2253 4.6755 4.6755 6.2826 6.2826 8.9857 8.9857 9.9699 9.9699 12.7722 12.7722 13.3561 13.3561 13.6312 13.6312 14.5991 14.5991 15.7438 15.7438 17.3353 17.3353 19.3442 19.3442 21.3235 21.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9656 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3356 PWs) bands (ev): -61.7141 -61.7141 -61.6916 -61.6916 -61.6214 -61.6214 -61.6214 -61.6214 -28.8366 -28.8366 -28.7508 -28.7508 -28.6268 -28.6268 -28.5917 -28.5917 -28.4549 -28.4549 -28.3946 -28.3946 -28.3534 -28.3534 -28.3323 -28.3323 -28.2462 -28.2462 -28.2256 -28.2256 -28.2005 -28.2005 -28.1458 -28.1458 3.1159 3.1159 3.8960 3.8960 6.2390 6.2390 7.3402 7.3402 10.8652 10.8652 12.5396 12.5396 13.0446 13.0446 13.1960 13.1960 16.3636 16.3636 17.8764 17.8764 18.1933 18.1933 19.9797 19.9797 20.1546 20.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6444 ev ! total energy = -529.42705572 Ry Harris-Foulkes estimate = -529.42705572 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -374.40726594 Ry hartree contribution = 198.70833605 Ry xc contribution = -85.49333706 Ry ewald contribution = -268.23465940 Ry smearing contrib. (-TS) = -0.00012937 Ry convergence has been achieved in 7 iterations Writing output data file Mg2Ge.save init_run : 1.43s CPU 1.48s WALL ( 1 calls) electrons : 37.18s CPU 37.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.37s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.04s CPU 32.62s WALL ( 8 calls) sum_band : 5.02s CPU 5.09s 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 : 0.06s CPU 0.06s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 748 calls) cegterg : 31.68s CPU 32.06s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.16s WALL ( 352 calls) addusdens : 0.05s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 22.57s CPU 23.17s WALL ( 1365 calls) s_psi : 0.44s CPU 0.42s WALL ( 1365 calls) g_psi : 0.02s CPU 0.03s WALL ( 969 calls) cdiaghg : 7.88s CPU 7.35s WALL ( 1277 calls) cegterg:over : 0.70s CPU 0.75s WALL ( 969 calls) cegterg:upda : 0.40s CPU 0.53s WALL ( 969 calls) cegterg:last : 0.21s CPU 0.27s WALL ( 352 calls) cdiaghg:chol : 0.39s CPU 0.41s WALL ( 1277 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 1277 calls) cdiaghg:para : 0.33s CPU 0.42s WALL ( 2554 calls) Called by h_psi: h_psi:vloc : 21.17s CPU 21.84s WALL ( 1365 calls) h_psi:vnl : 1.36s CPU 1.28s WALL ( 1365 calls) add_vuspsi : 0.42s CPU 0.51s WALL ( 1365 calls) General routines calbec : 1.16s CPU 1.01s WALL ( 1717 calls) fft : 0.04s CPU 0.07s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 24.06s CPU 24.68s WALL ( 247752 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 7.16s CPU 7.62s WALL ( 248058 calls) PWSCF : 41.18s CPU 44.54s WALL This run was terminated on: 18:52:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=