Program PWSCF v.5.1.1 starts on 28Aug2015 at 2:45:26 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 21 6 2105 449 72 Max 60 22 7 2112 467 75 Sum 2869 1039 313 101189 22075 3527 bravais-lattice index = 14 lattice parameter (alat) = 8.4851 a.u. unit-cell volume = 431.9741 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.485112 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: /home/autes/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 Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 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 1177 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 Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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: 101189 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 22075 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 130, 48) NL pseudopotentials 0.12 Mb ( 65, 116) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2106) G-vector shells 0.00 Mb ( 597) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 130, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.17 Mb ( 116, 2, 48) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.99485, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 41.8 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 2.3 total cpu time spent up to now is 58.8 secs total energy = -371.02693371 Ry Harris-Foulkes estimate = -371.09687760 Ry estimated scf accuracy < 0.16800011 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 4.0 total cpu time spent up to now is 69.2 secs total energy = -371.03348576 Ry Harris-Foulkes estimate = -371.11584005 Ry estimated scf accuracy < 0.42829198 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 78.2 secs total energy = -371.06453793 Ry Harris-Foulkes estimate = -371.06943197 Ry estimated scf accuracy < 0.01340324 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 3.8 total cpu time spent up to now is 87.8 secs total energy = -371.06646398 Ry Harris-Foulkes estimate = -371.06747200 Ry estimated scf accuracy < 0.00408359 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 3.7 total cpu time spent up to now is 96.9 secs total energy = -371.06733087 Ry Harris-Foulkes estimate = -371.06719677 Ry estimated scf accuracy < 0.00101635 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 5.3 total cpu time spent up to now is 107.3 secs total energy = -371.06701523 Ry Harris-Foulkes estimate = -371.06743923 Ry estimated scf accuracy < 0.00241636 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 3.8 total cpu time spent up to now is 115.9 secs total energy = -371.06719473 Ry Harris-Foulkes estimate = -371.06721068 Ry estimated scf accuracy < 0.00003266 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 4.2 total cpu time spent up to now is 127.2 secs total energy = -371.06720945 Ry Harris-Foulkes estimate = -371.06721464 Ry estimated scf accuracy < 0.00003177 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-08, avg # of iterations = 2.5 total cpu time spent up to now is 134.5 secs total energy = -371.06721181 Ry Harris-Foulkes estimate = -371.06721184 Ry estimated scf accuracy < 0.00000103 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 5.5 total cpu time spent up to now is 146.3 secs total energy = -371.06721246 Ry Harris-Foulkes estimate = -371.06721307 Ry estimated scf accuracy < 0.00000719 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.3 total cpu time spent up to now is 154.7 secs total energy = -371.06721277 Ry Harris-Foulkes estimate = -371.06721272 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.1 total cpu time spent up to now is 160.9 secs total energy = -371.06721276 Ry Harris-Foulkes estimate = -371.06721277 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 168.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -43.1891 -43.1891 -43.1214 -43.1214 -42.6446 -42.6446 -19.9495 -19.9495 -19.9121 -19.9121 -19.3553 -19.3553 -19.3023 -19.3023 -19.3023 -19.3023 -19.2653 -19.2653 -19.2653 -19.2653 -18.6977 -18.6977 -18.6977 -18.6977 3.3300 3.3300 10.5761 10.5761 10.6817 10.6817 10.6817 10.6817 11.5234 11.5234 11.5234 11.5234 13.3650 13.3650 13.3832 13.3832 13.3832 13.3832 14.5790 14.5790 15.7187 15.7187 15.7187 15.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8849 0.8849 0.6681 0.6681 0.6681 0.6681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2725 PWs) bands (ev): -43.1839 -43.1839 -43.1236 -43.1236 -42.6478 -42.6478 -19.9512 -19.9512 -19.9093 -19.9093 -19.4274 -19.4274 -19.3180 -19.3180 -19.2722 -19.2722 -19.2552 -19.2552 -19.2158 -19.2158 -18.7092 -18.7092 -18.6921 -18.6921 3.5158 3.5158 10.1702 10.1702 10.5305 10.5305 10.5896 10.5896 11.8204 11.8204 11.8283 11.8283 13.1951 13.1951 13.3098 13.3098 13.3222 13.3222 15.1853 15.1853 15.2827 15.2828 15.4132 15.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2728 PWs) bands (ev): -43.1705 -43.1705 -43.1298 -43.1298 -42.6552 -42.6552 -19.9520 -19.9520 -19.9021 -19.9021 -19.5100 -19.5100 -19.3416 -19.3416 -19.2540 -19.2540 -19.2444 -19.2444 -19.1418 -19.1418 -18.7325 -18.7325 -18.6797 -18.6797 3.9902 3.9902 9.2920 9.2920 10.4553 10.4553 10.5182 10.5182 12.4130 12.4130 12.4244 12.4244 12.8173 12.8173 13.2079 13.2079 13.2209 13.2209 14.7193 14.7193 14.8510 14.8510 14.8593 14.8593 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 k = 0.0000 0.0000 0.5249 ( 2749 PWs) bands (ev): -43.1548 -43.1548 -43.1396 -43.1396 -42.6614 -42.6614 -19.9511 -19.9511 -19.8926 -19.8926 -19.5638 -19.5638 -19.3564 -19.3564 -19.2417 -19.2417 -19.2400 -19.2400 -19.1021 -19.1021 -18.7474 -18.7474 -18.6701 -18.6701 4.4642 4.4642 8.5710 8.5710 10.4543 10.4543 10.5214 10.5214 12.8181 12.8181 12.8719 12.8719 12.8796 12.8796 13.2159 13.2159 13.2274 13.2274 14.1821 14.1821 14.4094 14.4094 14.4212 14.4212 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 k = 0.0000 0.1650-0.0583 ( 2725 PWs) bands (ev): -43.1839 -43.1839 -43.1236 -43.1236 -42.6478 -42.6478 -19.9512 -19.9512 -19.9093 -19.9093 -19.4274 -19.4274 -19.3180 -19.3180 -19.2722 -19.2722 -19.2552 -19.2552 -19.2158 -19.2158 -18.7092 -18.7092 -18.6921 -18.6921 3.5158 3.5158 10.1702 10.1702 10.5305 10.5305 10.5896 10.5896 11.8204 11.8204 11.8283 11.8283 13.1951 13.1951 13.3098 13.3098 13.3222 13.3222 15.1853 15.1853 15.2827 15.2829 15.4134 15.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2738 PWs) bands (ev): -43.1823 -43.1823 -43.1241 -43.1241 -42.6489 -42.6489 -19.9533 -19.9533 -19.9082 -19.9082 -19.4499 -19.4499 -19.3043 -19.3043 -19.2752 -19.2752 -19.2320 -19.2320 -19.2261 -19.2261 -18.7076 -18.7076 -18.6953 -18.6953 3.5748 3.5748 9.8176 9.8176 10.7456 10.7456 10.8137 10.8137 11.7121 11.7121 11.8822 11.8822 12.9672 12.9672 13.3766 13.3766 13.3863 13.3863 15.1802 15.1802 15.2030 15.2032 15.3145 15.3145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7659 0.7659 0.6167 0.6167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2735 PWs) bands (ev): -43.1720 -43.1720 -43.1285 -43.1285 -42.6550 -42.6550 -19.9558 -19.9558 -19.9036 -19.9036 -19.5176 -19.5176 -19.3110 -19.3110 -19.2766 -19.2766 -19.2182 -19.2182 -19.1638 -19.1638 -18.7241 -18.7241 -18.6870 -18.6870 3.9443 3.9443 9.2808 9.2808 10.6181 10.6181 10.7980 10.7980 12.1425 12.1425 12.2552 12.2552 12.5926 12.5926 13.2812 13.2812 13.3599 13.3599 14.6801 14.6801 14.7545 14.7545 15.2612 15.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9181 0.9181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2725 PWs) bands (ev): -43.1577 -43.1577 -43.1363 -43.1363 -42.6617 -42.6617 -19.9516 -19.9516 -19.8999 -19.8999 -19.5710 -19.5710 -19.3391 -19.3391 -19.2513 -19.2513 -19.2231 -19.2231 -19.1110 -19.1110 -18.7389 -18.7389 -18.6776 -18.6776 4.4142 4.4142 8.8148 8.8148 10.2966 10.2966 10.7091 10.7091 12.3680 12.3680 12.6528 12.6528 12.8142 12.8142 13.3009 13.3009 13.4299 13.4299 14.2237 14.2237 14.3165 14.3165 14.8563 14.8563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0613 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2735 PWs) bands (ev): -43.1490 -43.1490 -43.1430 -43.1430 -42.6638 -42.6638 -19.9471 -19.9471 -19.9004 -19.9004 -19.5846 -19.5846 -19.3504 -19.3504 -19.2445 -19.2445 -19.2252 -19.2252 -19.0964 -19.0964 -18.7424 -18.7424 -18.6749 -18.6749 4.5874 4.5874 8.6551 8.6551 10.2429 10.2429 10.5668 10.5668 12.3783 12.3783 12.8693 12.8693 12.9642 12.9642 13.3972 13.3972 13.6023 13.6023 14.0868 14.0868 14.2576 14.2576 14.3140 14.3140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4197 0.4197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2738 PWs) bands (ev): -43.1624 -43.1624 -43.1337 -43.1337 -42.6596 -42.6596 -19.9494 -19.9494 -19.9037 -19.9037 -19.5509 -19.5509 -19.3358 -19.3358 -19.2750 -19.2750 -19.2103 -19.2103 -19.1217 -19.1217 -18.7359 -18.7359 -18.6796 -18.6796 4.2676 4.2676 9.0256 9.0256 10.4060 10.4060 10.5054 10.5054 12.2255 12.2255 12.8123 12.8123 12.8793 12.8793 13.0181 13.0181 13.4960 13.4960 14.1284 14.1284 14.6763 14.6763 14.8170 14.8170 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2736 PWs) bands (ev): -43.1761 -43.1761 -43.1269 -43.1269 -42.6525 -42.6525 -19.9525 -19.9525 -19.9065 -19.9065 -19.4867 -19.4867 -19.3070 -19.3070 -19.3006 -19.3006 -19.2170 -19.2170 -19.1769 -19.1769 -18.7209 -18.7209 -18.6874 -18.6874 3.7952 3.7952 9.6093 9.6093 10.3894 10.3894 10.7820 10.7820 11.9118 11.9118 12.3090 12.3090 12.8745 12.8745 13.1462 13.1462 13.3992 13.3992 14.7088 14.7088 15.1028 15.1028 15.1769 15.1769 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 0.3833 0.3833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2728 PWs) bands (ev): -43.1705 -43.1705 -43.1298 -43.1298 -42.6552 -42.6552 -19.9520 -19.9520 -19.9021 -19.9021 -19.5100 -19.5100 -19.3416 -19.3416 -19.2540 -19.2540 -19.2444 -19.2444 -19.1418 -19.1418 -18.7325 -18.7325 -18.6797 -18.6797 3.9902 3.9902 9.2920 9.2920 10.4553 10.4553 10.5182 10.5182 12.4130 12.4130 12.4244 12.4244 12.8173 12.8173 13.2079 13.2079 13.2209 13.2209 14.7193 14.7193 14.8510 14.8510 14.8593 14.8593 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 k = 0.0000 0.3299 0.0583 ( 2735 PWs) bands (ev): -43.1720 -43.1720 -43.1285 -43.1285 -42.6550 -42.6550 -19.9558 -19.9558 -19.9036 -19.9036 -19.5176 -19.5176 -19.3110 -19.3110 -19.2766 -19.2766 -19.2182 -19.2182 -19.1638 -19.1638 -18.7241 -18.7241 -18.6870 -18.6870 3.9443 3.9443 9.2808 9.2808 10.6181 10.6181 10.7980 10.7980 12.1425 12.1425 12.2552 12.2552 12.5926 12.5926 13.2812 13.2812 13.3599 13.3599 14.6801 14.6801 14.7545 14.7545 15.2612 15.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9181 0.9181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2750 PWs) bands (ev): -43.1663 -43.1663 -43.1303 -43.1303 -42.6590 -42.6590 -19.9660 -19.9660 -19.8977 -19.8977 -19.5666 -19.5666 -19.2763 -19.2763 -19.2718 -19.2718 -19.1846 -19.1846 -19.1842 -19.1842 -18.7232 -18.7232 -18.6908 -18.6908 4.1610 4.1610 8.9197 8.9197 11.0641 11.0641 11.1330 11.1330 12.0409 12.0409 12.0504 12.0504 12.2404 12.2404 13.3434 13.3434 13.3473 13.3473 14.5999 14.5999 14.6241 14.6241 15.3846 15.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9741 0.9741 0.9658 0.9658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2741 PWs) bands (ev): -43.1566 -43.1566 -43.1347 -43.1347 -42.6644 -42.6644 -19.9662 -19.9662 -19.8955 -19.8955 -19.6092 -19.6092 -19.2967 -19.2967 -19.2481 -19.2481 -19.2016 -19.2016 -19.1313 -19.1313 -18.7290 -18.7290 -18.6876 -18.6876 4.4980 4.4980 8.8040 8.8040 10.6052 10.6052 11.1117 11.1117 11.8473 11.8473 12.2758 12.2758 12.6435 12.6435 13.3055 13.3055 13.4047 13.4047 14.3292 14.3292 14.3863 14.3863 15.3513 15.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.2937 0.2937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2745 PWs) bands (ev): -43.1471 -43.1471 -43.1416 -43.1416 -42.6672 -42.6672 -19.9513 -19.9513 -19.9067 -19.9067 -19.6181 -19.6181 -19.3290 -19.3290 -19.2283 -19.2283 -19.2194 -19.2194 -19.0983 -19.0983 -18.7290 -18.7290 -18.6877 -18.6877 4.6981 4.6981 9.0461 9.0461 9.8212 9.8212 10.8878 10.8878 11.7863 11.7863 12.8115 12.8115 12.8735 12.8735 13.4861 13.4861 13.7268 13.7268 13.9881 13.9881 14.1758 14.1758 14.7648 14.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2728 PWs) bands (ev): -43.1515 -43.1515 -43.1394 -43.1394 -42.6649 -42.6649 -19.9401 -19.9401 -19.9150 -19.9150 -19.5941 -19.5941 -19.3383 -19.3383 -19.2609 -19.2609 -19.2013 -19.2013 -19.0998 -19.0998 -18.7315 -18.7315 -18.6849 -18.6849 4.5872 4.5872 9.0996 9.0996 9.8731 9.8731 10.5933 10.5933 11.9620 11.9620 12.8517 12.8517 13.2715 13.2715 13.4218 13.4218 13.4482 13.4482 13.9475 13.9475 14.2584 14.2584 14.6006 14.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1057 0.1057 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2738 PWs) bands (ev): -43.1624 -43.1624 -43.1337 -43.1337 -42.6596 -42.6596 -19.9494 -19.9494 -19.9037 -19.9037 -19.5509 -19.5509 -19.3358 -19.3358 -19.2750 -19.2750 -19.2103 -19.2103 -19.1217 -19.1217 -18.7359 -18.7359 -18.6796 -18.6796 4.2676 4.2676 9.0256 9.0256 10.4060 10.4060 10.5054 10.5054 12.2255 12.2255 12.8123 12.8123 12.8793 12.8793 13.0181 13.0181 13.4960 13.4960 14.1284 14.1284 14.6763 14.6763 14.8170 14.8170 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2749 PWs) bands (ev): -43.1548 -43.1548 -43.1396 -43.1396 -42.6614 -42.6614 -19.9511 -19.9511 -19.8926 -19.8926 -19.5638 -19.5638 -19.3564 -19.3564 -19.2417 -19.2417 -19.2400 -19.2400 -19.1021 -19.1021 -18.7474 -18.7474 -18.6701 -18.6701 4.4642 4.4642 8.5710 8.5710 10.4543 10.4543 10.5214 10.5214 12.8181 12.8181 12.8719 12.8719 12.8796 12.8796 13.2159 13.2159 13.2274 13.2274 14.1821 14.1821 14.4094 14.4094 14.4212 14.4212 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 k = 0.0000 0.4949-0.0000 ( 2725 PWs) bands (ev): -43.1577 -43.1577 -43.1363 -43.1363 -42.6617 -42.6617 -19.9516 -19.9516 -19.8999 -19.8999 -19.5710 -19.5710 -19.3391 -19.3391 -19.2513 -19.2513 -19.2231 -19.2231 -19.1110 -19.1110 -18.7389 -18.7389 -18.6776 -18.6776 4.4142 4.4142 8.8148 8.8148 10.2966 10.2966 10.7091 10.7091 12.3680 12.3680 12.6528 12.6528 12.8142 12.8142 13.3009 13.3009 13.4299 13.4299 14.2237 14.2237 14.3165 14.3165 14.8563 14.8563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0613 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2741 PWs) bands (ev): -43.1566 -43.1566 -43.1347 -43.1347 -42.6644 -42.6644 -19.9662 -19.9662 -19.8955 -19.8955 -19.6092 -19.6092 -19.2967 -19.2967 -19.2481 -19.2481 -19.2016 -19.2016 -19.1313 -19.1313 -18.7290 -18.7290 -18.6876 -18.6876 4.4980 4.4980 8.8040 8.8040 10.6052 10.6052 11.1117 11.1117 11.8473 11.8473 12.2758 12.2758 12.6435 12.6435 13.3055 13.3055 13.4047 13.4047 14.3292 14.3292 14.3863 14.3863 15.3513 15.3513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.2937 0.2937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2738 PWs) bands (ev): -43.1531 -43.1531 -43.1352 -43.1352 -42.6676 -42.6676 -19.9790 -19.9790 -19.8855 -19.8855 -19.6451 -19.6451 -19.2699 -19.2699 -19.2383 -19.2383 -19.1747 -19.1747 -19.1571 -19.1571 -18.7293 -18.7293 -18.6877 -18.6877 4.6486 4.6486 8.7176 8.7176 11.3471 11.3471 11.3701 11.3701 11.4177 11.4177 11.4675 11.4675 12.9137 12.9137 13.2237 13.2237 13.2239 13.2239 14.5164 14.5164 14.5384 14.5384 14.7733 14.7733 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 k = 0.0000 0.4949-0.6999 ( 2754 PWs) bands (ev): -43.1496 -43.1496 -43.1375 -43.1375 -42.6689 -42.6689 -19.9723 -19.9723 -19.8912 -19.8912 -19.6471 -19.6471 -19.2924 -19.2924 -19.2253 -19.2253 -19.2017 -19.2017 -19.1215 -19.1215 -18.7270 -18.7270 -18.6899 -18.6899 4.7334 4.7334 8.8818 8.8818 10.4184 10.4184 11.2615 11.2615 11.3916 11.3916 12.2112 12.2112 12.9219 12.9219 13.3020 13.3020 13.4418 13.4418 14.2595 14.2595 14.4098 14.4098 15.0431 15.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2745 PWs) bands (ev): -43.1471 -43.1471 -43.1416 -43.1416 -42.6672 -42.6672 -19.9513 -19.9513 -19.9067 -19.9067 -19.6181 -19.6181 -19.3290 -19.3290 -19.2283 -19.2283 -19.2194 -19.2194 -19.0983 -19.0983 -18.7290 -18.7290 -18.6877 -18.6877 4.6981 4.6981 9.0461 9.0461 9.8212 9.8212 10.8878 10.8878 11.7863 11.7863 12.8115 12.8115 12.8735 12.8735 13.4861 13.4861 13.7268 13.7268 13.9881 13.9881 14.1758 14.1758 14.7648 14.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2735 PWs) bands (ev): -43.1490 -43.1490 -43.1430 -43.1430 -42.6638 -42.6638 -19.9471 -19.9471 -19.9004 -19.9004 -19.5846 -19.5846 -19.3504 -19.3504 -19.2445 -19.2445 -19.2252 -19.2252 -19.0964 -19.0964 -18.7424 -18.7424 -18.6749 -18.6749 4.5874 4.5874 8.6551 8.6551 10.2429 10.2429 10.5668 10.5668 12.3783 12.3783 12.8693 12.8693 12.9642 12.9642 13.3972 13.3972 13.6023 13.6023 14.0868 14.0868 14.2576 14.2576 14.3140 14.3140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4197 0.4197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2735 PWs) bands (ev): -43.1720 -43.1720 -43.1285 -43.1285 -42.6550 -42.6550 -19.9558 -19.9558 -19.9036 -19.9036 -19.5176 -19.5176 -19.3110 -19.3110 -19.2766 -19.2766 -19.2182 -19.2182 -19.1638 -19.1638 -18.7241 -18.7241 -18.6870 -18.6870 3.9443 3.9443 9.2808 9.2808 10.6181 10.6181 10.7980 10.7980 12.1425 12.1425 12.2552 12.2552 12.5926 12.5926 13.2812 13.2812 13.3599 13.3599 14.6801 14.6801 14.7545 14.7545 15.2612 15.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9181 0.9181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2736 PWs) bands (ev): -43.1761 -43.1761 -43.1269 -43.1269 -42.6525 -42.6525 -19.9525 -19.9525 -19.9065 -19.9065 -19.4867 -19.4867 -19.3070 -19.3070 -19.3006 -19.3006 -19.2170 -19.2170 -19.1769 -19.1769 -18.7209 -18.7209 -18.6874 -18.6874 3.7952 3.7952 9.6093 9.6093 10.3894 10.3894 10.7820 10.7820 11.9118 11.9118 12.3090 12.3090 12.8745 12.8745 13.1462 13.1462 13.3992 13.3992 14.7088 14.7088 15.1028 15.1028 15.1769 15.1769 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 0.3833 0.3833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2741 PWs) bands (ev): -43.1618 -43.1618 -43.1331 -43.1331 -42.6608 -42.6608 -19.9557 -19.9557 -19.9028 -19.9028 -19.5698 -19.5698 -19.3115 -19.3115 -19.2756 -19.2756 -19.2003 -19.2003 -19.1317 -19.1317 -18.7301 -18.7301 -18.6854 -18.6854 4.3039 4.3039 8.9841 8.9841 10.5858 10.5858 10.6555 10.6555 12.1117 12.1117 12.5081 12.5081 12.7029 12.7029 13.1637 13.1637 13.5057 13.5057 14.1887 14.1887 14.5475 14.5475 15.1482 15.1482 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2731 PWs) bands (ev): -43.1501 -43.1501 -43.1401 -43.1401 -42.6656 -42.6656 -19.9472 -19.9472 -19.9085 -19.9085 -19.6026 -19.6026 -19.3360 -19.3360 -19.2467 -19.2467 -19.2090 -19.2090 -19.0998 -19.0998 -18.7319 -18.7319 -18.6848 -18.6848 4.6253 4.6253 8.9618 8.9618 9.9925 9.9925 10.6878 10.6878 12.0120 12.0120 12.7815 12.7815 12.9728 12.9728 13.3633 13.3633 13.7471 13.7471 13.9358 13.9358 14.1806 14.1806 14.7733 14.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2725 PWs) bands (ev): -43.1577 -43.1577 -43.1363 -43.1363 -42.6617 -42.6617 -19.9516 -19.9516 -19.8999 -19.8999 -19.5710 -19.5710 -19.3391 -19.3391 -19.2513 -19.2513 -19.2231 -19.2231 -19.1110 -19.1110 -18.7389 -18.7389 -18.6776 -18.6776 4.4142 4.4142 8.8148 8.8148 10.2966 10.2966 10.7091 10.7091 12.3680 12.3680 12.6528 12.6528 12.8142 12.8142 13.3009 13.3009 13.4299 13.4299 14.2237 14.2237 14.3165 14.3165 14.8563 14.8563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0613 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2738 PWs) bands (ev): -43.1624 -43.1624 -43.1337 -43.1337 -42.6596 -42.6596 -19.9494 -19.9494 -19.9037 -19.9037 -19.5509 -19.5509 -19.3358 -19.3358 -19.2750 -19.2750 -19.2103 -19.2103 -19.1217 -19.1217 -18.7359 -18.7359 -18.6796 -18.6796 4.2676 4.2676 9.0256 9.0256 10.4060 10.4060 10.5054 10.5054 12.2255 12.2255 12.8123 12.8123 12.8793 12.8793 13.0181 13.0181 13.4960 13.4960 14.1284 14.1284 14.6763 14.6763 14.8170 14.8170 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2741 PWs) bands (ev): -43.1618 -43.1618 -43.1331 -43.1331 -42.6608 -42.6608 -19.9557 -19.9557 -19.9028 -19.9028 -19.5698 -19.5698 -19.3115 -19.3115 -19.2756 -19.2756 -19.2003 -19.2003 -19.1317 -19.1317 -18.7301 -18.7301 -18.6854 -18.6854 4.3039 4.3039 8.9841 8.9841 10.5858 10.5858 10.6555 10.6555 12.1117 12.1117 12.5081 12.5081 12.7029 12.7029 13.1637 13.1637 13.5057 13.5057 14.1887 14.1887 14.5475 14.5475 15.1482 15.1482 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2741 PWs) bands (ev): -43.1566 -43.1566 -43.1347 -43.1347 -42.6644 -42.6644 -19.9662 -19.9662 -19.8955 -19.8955 -19.6092 -19.6092 -19.2967 -19.2967 -19.2481 -19.2481 -19.2016 -19.2016 -19.1313 -19.1313 -18.7290 -18.7290 -18.6876 -18.6876 4.4980 4.4980 8.8040 8.8040 10.6052 10.6052 11.1117 11.1117 11.8473 11.8473 12.2758 12.2758 12.6435 12.6435 13.3055 13.3055 13.4047 13.4047 14.3292 14.3292 14.3863 14.3863 15.3513 15.3513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.2937 0.2937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2732 PWs) bands (ev): -43.1500 -43.1500 -43.1380 -43.1380 -42.6679 -42.6679 -19.9634 -19.9634 -19.8986 -19.8986 -19.6317 -19.6317 -19.3091 -19.3091 -19.2354 -19.2354 -19.2005 -19.2005 -19.1119 -19.1119 -18.7253 -18.7253 -18.6912 -18.6912 4.6959 4.6959 8.9494 8.9494 10.2843 10.2843 10.8201 10.8201 11.7879 11.7879 12.4270 12.4270 12.8764 12.8764 13.2808 13.2808 13.6065 13.6065 14.1660 14.1660 14.2499 14.2499 15.2128 15.3235 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2724 PWs) bands (ev): -43.1444 -43.1444 -43.1431 -43.1431 -42.6684 -42.6684 -19.9492 -19.9492 -19.9111 -19.9111 -19.6257 -19.6257 -19.3312 -19.3312 -19.2334 -19.2334 -19.2047 -19.2047 -19.0960 -19.0960 -18.7216 -18.7216 -18.6945 -18.6945 4.7487 4.7487 9.3926 9.3926 9.5611 9.5611 10.7105 10.7105 11.7581 11.7581 12.8526 12.8526 12.8686 12.8686 13.4151 13.4151 13.8842 13.8842 13.9483 13.9483 14.0970 14.0970 14.8570 14.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1619 0.1619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2731 PWs) bands (ev): -43.1501 -43.1501 -43.1401 -43.1401 -42.6656 -42.6656 -19.9472 -19.9472 -19.9085 -19.9085 -19.6026 -19.6026 -19.3360 -19.3360 -19.2467 -19.2467 -19.2090 -19.2090 -19.0998 -19.0998 -18.7319 -18.7319 -18.6848 -18.6848 4.6253 4.6253 8.9618 8.9618 9.9925 9.9925 10.6878 10.6878 12.0120 12.0120 12.7815 12.7815 12.9728 12.9728 13.3633 13.3633 13.7471 13.7471 13.9358 13.9358 14.1806 14.1806 14.7733 14.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2735 PWs) bands (ev): -43.1490 -43.1490 -43.1430 -43.1430 -42.6638 -42.6638 -19.9471 -19.9471 -19.9004 -19.9004 -19.5846 -19.5846 -19.3504 -19.3504 -19.2445 -19.2445 -19.2252 -19.2252 -19.0964 -19.0964 -18.7424 -18.7424 -18.6749 -18.6749 4.5874 4.5874 8.6551 8.6551 10.2429 10.2429 10.5668 10.5668 12.3783 12.3783 12.8693 12.8693 12.9642 12.9642 13.3972 13.3972 13.6023 13.6023 14.0868 14.0868 14.2576 14.2576 14.3140 14.3140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4197 0.4197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2731 PWs) bands (ev): -43.1501 -43.1501 -43.1401 -43.1401 -42.6656 -42.6656 -19.9472 -19.9472 -19.9085 -19.9085 -19.6026 -19.6026 -19.3360 -19.3360 -19.2467 -19.2467 -19.2090 -19.2090 -19.0998 -19.0998 -18.7319 -18.7319 -18.6848 -18.6848 4.6253 4.6253 8.9618 8.9618 9.9925 9.9925 10.6878 10.6878 12.0120 12.0120 12.7815 12.7815 12.9728 12.9728 13.3633 13.3633 13.7471 13.7471 13.9358 13.9358 14.1806 14.1806 14.7733 14.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2732 PWs) bands (ev): -43.1500 -43.1500 -43.1380 -43.1380 -42.6679 -42.6679 -19.9634 -19.9634 -19.8986 -19.8986 -19.6317 -19.6317 -19.3091 -19.3091 -19.2354 -19.2354 -19.2005 -19.2005 -19.1119 -19.1119 -18.7253 -18.7253 -18.6912 -18.6912 4.6959 4.6959 8.9494 8.9494 10.2843 10.2843 10.8201 10.8201 11.7879 11.7879 12.4270 12.4270 12.8764 12.8764 13.2808 13.2808 13.6065 13.6065 14.1660 14.1660 14.2499 14.2499 15.2128 15.2128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2754 PWs) bands (ev): -43.1496 -43.1496 -43.1375 -43.1375 -42.6689 -42.6689 -19.9723 -19.9723 -19.8912 -19.8912 -19.6471 -19.6471 -19.2924 -19.2924 -19.2253 -19.2253 -19.2017 -19.2017 -19.1215 -19.1215 -18.7270 -18.7270 -18.6899 -18.6899 4.7334 4.7334 8.8818 8.8818 10.4184 10.4184 11.2615 11.2615 11.3916 11.3916 12.2112 12.2112 12.9219 12.9219 13.3020 13.3020 13.4418 13.4418 14.2595 14.2595 14.4098 14.4098 15.0431 15.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2745 PWs) bands (ev): -43.1471 -43.1471 -43.1416 -43.1416 -42.6672 -42.6672 -19.9513 -19.9513 -19.9067 -19.9067 -19.6181 -19.6181 -19.3290 -19.3290 -19.2283 -19.2283 -19.2194 -19.2194 -19.0983 -19.0983 -18.7290 -18.7290 -18.6877 -18.6877 4.6981 4.6981 9.0461 9.0461 9.8212 9.8212 10.8878 10.8878 11.7863 11.7863 12.8115 12.8115 12.8735 12.8735 13.4861 13.4861 13.7268 13.7268 13.9881 13.9881 14.1758 14.1758 14.7648 14.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2731 PWs) bands (ev): -43.1501 -43.1501 -43.1401 -43.1401 -42.6656 -42.6656 -19.9472 -19.9472 -19.9085 -19.9085 -19.6026 -19.6026 -19.3360 -19.3360 -19.2467 -19.2467 -19.2090 -19.2090 -19.0998 -19.0998 -18.7319 -18.7319 -18.6848 -18.6848 4.6253 4.6253 8.9618 8.9618 9.9925 9.9925 10.6878 10.6878 12.0120 12.0120 12.7815 12.7815 12.9728 12.9728 13.3633 13.3633 13.7471 13.7471 13.9358 13.9358 14.1806 14.1806 14.7733 14.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2728 PWs) bands (ev): -43.1515 -43.1515 -43.1394 -43.1394 -42.6649 -42.6649 -19.9401 -19.9401 -19.9150 -19.9150 -19.5941 -19.5941 -19.3383 -19.3383 -19.2609 -19.2609 -19.2013 -19.2013 -19.0998 -19.0998 -18.7315 -18.7315 -18.6849 -18.6849 4.5872 4.5872 9.0996 9.0996 9.8731 9.8731 10.5933 10.5933 11.9620 11.9620 12.8517 12.8517 13.2715 13.2715 13.4218 13.4218 13.4482 13.4482 13.9475 13.9475 14.2584 14.2584 14.6006 14.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1057 0.1057 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2724 PWs) bands (ev): -43.1444 -43.1444 -43.1431 -43.1431 -42.6684 -42.6684 -19.9492 -19.9492 -19.9111 -19.9111 -19.6257 -19.6257 -19.3312 -19.3312 -19.2334 -19.2334 -19.2047 -19.2047 -19.0960 -19.0960 -18.7216 -18.7216 -18.6945 -18.6945 4.7487 4.7487 9.3926 9.3926 9.5611 9.5611 10.7105 10.7105 11.7581 11.7581 12.8526 12.8526 12.8686 12.8686 13.4151 13.4151 13.8842 13.8842 13.9483 13.9483 14.0970 14.0970 14.8570 14.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1619 0.1619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3928 ev ! total energy = -371.06721282 Ry Harris-Foulkes estimate = -371.06721280 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.98793307 Ry hartree contribution = 81.86001787 Ry xc contribution = -62.57005110 Ry ewald contribution = -257.36868522 Ry smearing contrib. (-TS) = -0.00056130 Ry convergence has been achieved in 13 iterations Writing output data file Ti3Ge.save init_run : 6.84s CPU 19.13s WALL ( 1 calls) electrons : 124.17s CPU 127.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 3.98s WALL ( 1 calls) potinit : 0.45s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 102.84s CPU 103.79s WALL ( 14 calls) sum_band : 17.08s CPU 17.55s WALL ( 14 calls) v_of_rho : 0.39s CPU 1.23s WALL ( 14 calls) v_h : 0.04s CPU 0.10s WALL ( 14 calls) v_xc : 0.35s CPU 0.83s WALL ( 14 calls) newd : 3.79s CPU 3.94s WALL ( 14 calls) mix_rho : 0.33s CPU 1.27s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.26s WALL ( 1276 calls) cegterg : 99.15s CPU 99.88s WALL ( 616 calls) Called by sum_band: sum_band:bec : 1.69s CPU 1.92s WALL ( 616 calls) addusdens : 1.38s CPU 1.38s WALL ( 14 calls) Called by *egterg: h_psi : 50.27s CPU 52.23s WALL ( 2781 calls) s_psi : 5.68s CPU 5.74s WALL ( 2781 calls) g_psi : 0.07s CPU 0.09s WALL ( 2121 calls) cdiaghg : 28.32s CPU 28.03s WALL ( 2693 calls) cegterg:over : 6.91s CPU 6.29s WALL ( 2121 calls) cegterg:upda : 0.62s CPU 1.27s WALL ( 2121 calls) cegterg:last : 0.36s CPU 0.58s WALL ( 616 calls) Called by h_psi: h_psi:vloc : 39.37s CPU 40.56s WALL ( 2781 calls) h_psi:vnl : 10.85s CPU 11.54s WALL ( 2781 calls) add_vuspsi : 3.45s CPU 4.34s WALL ( 2781 calls) General routines calbec : 10.08s CPU 9.68s WALL ( 3397 calls) fft : 0.83s CPU 1.87s WALL ( 428 calls) ffts : 0.07s CPU 0.07s WALL ( 112 calls) fftw : 42.72s CPU 43.38s WALL ( 360476 calls) interpolate : 0.20s CPU 0.22s WALL ( 112 calls) Parallel routines fft_scatter : 29.16s CPU 29.58s WALL ( 361016 calls) PWSCF : 2m19.49s CPU 2m57.56s WALL This run was terminated on: 2:48:23 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=