Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:25 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 38 11 939 939 143 Max 39 39 12 943 943 147 Sum 1381 1381 397 33823 33823 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.9145 a.u. unit-cell volume = 350.5595 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.914538 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Ta 13.00 180.94790 Ta( 1.00) Co 17.00 58.93320 Co( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 33823 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 242, 72) NL pseudopotentials 0.25 Mb ( 121, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 941) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 242, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 59.99588, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.59E-04, avg # of iterations = 1.2 total cpu time spent up to now is 17.7 secs total energy = -873.59773136 Ry Harris-Foulkes estimate = -874.01876919 Ry estimated scf accuracy < 0.57254157 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 2.5 total cpu time spent up to now is 25.7 secs total energy = -873.44945475 Ry Harris-Foulkes estimate = -873.91468179 Ry estimated scf accuracy < 1.05609718 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.4 secs total energy = -873.45478418 Ry Harris-Foulkes estimate = -874.03848671 Ry estimated scf accuracy < 3.23939561 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 40.1 secs total energy = -873.77421933 Ry Harris-Foulkes estimate = -873.78348232 Ry estimated scf accuracy < 0.02733331 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 2.2 total cpu time spent up to now is 46.8 secs total energy = -873.77764149 Ry Harris-Foulkes estimate = -873.77850666 Ry estimated scf accuracy < 0.00334065 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 2.1 total cpu time spent up to now is 53.0 secs total energy = -873.77792238 Ry Harris-Foulkes estimate = -873.77801725 Ry estimated scf accuracy < 0.00042832 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.1 total cpu time spent up to now is 59.1 secs total energy = -873.77797595 Ry Harris-Foulkes estimate = -873.77797579 Ry estimated scf accuracy < 0.00000400 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 66.7 secs total energy = -873.77797659 Ry Harris-Foulkes estimate = -873.77797697 Ry estimated scf accuracy < 0.00000163 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 1.2 total cpu time spent up to now is 72.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -73.1547 -73.1547 -73.1511 -73.1511 -49.4306 -49.4306 -38.8607 -38.8607 -38.8372 -38.8372 -37.1298 -37.1298 -37.1298 -37.1298 -37.1030 -37.1030 -37.1030 -37.1030 -22.3312 -22.3312 -13.6464 -13.6464 -13.6464 -13.6464 3.7440 3.7440 3.7440 3.7440 4.1973 4.1973 4.1973 4.1973 4.1983 4.1983 8.1616 8.1616 15.0921 15.0921 15.0921 15.0921 15.3505 15.3505 15.5840 15.5840 15.5840 15.5840 16.3965 16.3965 16.3965 16.3965 16.5561 16.5561 18.2490 18.2490 18.2490 18.2490 18.3220 18.3220 18.3220 18.3220 18.4275 18.4275 20.8653 20.8653 20.8653 20.8653 22.7867 22.7870 22.8873 22.8873 22.9343 22.9343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4252 PWs) bands (ev): -73.1542 -73.1542 -73.1499 -73.1499 -49.4307 -49.4307 -38.8592 -38.8592 -38.8381 -38.8381 -37.1283 -37.1283 -37.1283 -37.1283 -37.1043 -37.1043 -37.1039 -37.1039 -22.3318 -22.3318 -13.6515 -13.6515 -13.6469 -13.6469 3.7471 3.7471 3.7475 3.7475 4.1997 4.1997 4.2003 4.2003 4.2033 4.2033 8.4690 8.4690 14.8853 14.8853 14.9082 14.9082 15.1813 15.1813 15.7554 15.7554 15.8493 15.8493 16.3107 16.3107 16.3697 16.3697 16.4928 16.4928 17.7700 17.7700 17.8765 17.8765 17.8911 17.8911 18.6956 18.6956 18.7595 18.7595 20.5657 20.5657 20.6173 20.6173 22.0512 22.0512 23.5332 23.5332 23.5775 23.5775 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9452 0.9452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4239 PWs) bands (ev): -73.1538 -73.1538 -73.1499 -73.1499 -49.4310 -49.4310 -38.8559 -38.8559 -38.8412 -38.8412 -37.1248 -37.1248 -37.1245 -37.1245 -37.1081 -37.1081 -37.1074 -37.1074 -22.3332 -22.3332 -13.6628 -13.6628 -13.6480 -13.6480 3.7541 3.7541 3.7554 3.7554 4.2047 4.2047 4.2057 4.2057 4.2167 4.2167 9.3378 9.3378 14.1200 14.1200 14.7332 14.7332 14.7406 14.7406 15.9488 15.9488 16.0029 16.0029 16.0060 16.0060 16.5043 16.5043 16.5279 16.5279 17.3655 17.3655 17.5070 17.5070 17.5160 17.5160 18.9463 18.9463 19.0530 19.0530 20.3997 20.3997 20.5356 20.5356 21.8139 21.8139 23.2992 23.2992 24.8230 24.8230 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 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 0.0000 0.5249 ( 4230 PWs) bands (ev): -73.1521 -73.1521 -73.1512 -73.1512 -49.4312 -49.4312 -38.8512 -38.8512 -38.8457 -38.8457 -37.1195 -37.1195 -37.1193 -37.1193 -37.1133 -37.1133 -37.1126 -37.1126 -22.3343 -22.3343 -13.6717 -13.6717 -13.6489 -13.6489 3.7596 3.7596 3.7621 3.7621 4.2086 4.2086 4.2106 4.2106 4.2275 4.2275 10.5731 10.5731 12.5459 12.5459 14.6646 14.6646 14.6979 14.6979 15.9661 15.9661 15.9807 15.9807 15.9984 15.9984 16.7041 16.7041 16.7492 16.7492 17.1319 17.1319 17.2557 17.2557 17.3805 17.3805 18.9758 18.9758 19.1103 19.1103 20.6436 20.6436 20.8993 20.8993 21.1398 21.1398 22.4277 22.4277 23.9508 23.9508 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 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 0.1650-0.0583 ( 4252 PWs) bands (ev): -73.1542 -73.1542 -73.1499 -73.1499 -49.4307 -49.4307 -38.8592 -38.8592 -38.8381 -38.8381 -37.1283 -37.1283 -37.1283 -37.1283 -37.1043 -37.1043 -37.1039 -37.1039 -22.3318 -22.3318 -13.6515 -13.6515 -13.6469 -13.6469 3.7471 3.7471 3.7475 3.7475 4.1997 4.1997 4.2003 4.2003 4.2033 4.2033 8.4690 8.4690 14.8853 14.8853 14.9082 14.9082 15.1813 15.1813 15.7554 15.7554 15.8493 15.8493 16.3107 16.3107 16.3697 16.3697 16.4928 16.4928 17.7700 17.7700 17.8765 17.8765 17.8911 17.8911 18.6956 18.6956 18.7595 18.7595 20.5657 20.5657 20.6173 20.6173 22.0512 22.0512 23.5332 23.5332 23.5775 23.5775 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9452 0.9452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4232 PWs) bands (ev): -73.1540 -73.1540 -73.1491 -73.1491 -49.4308 -49.4308 -38.8587 -38.8587 -38.8383 -38.8383 -37.1301 -37.1301 -37.1255 -37.1255 -37.1065 -37.1065 -37.1023 -37.1023 -22.3320 -22.3320 -13.6523 -13.6523 -13.6478 -13.6478 3.7451 3.7451 3.7506 3.7506 4.1971 4.1971 4.2035 4.2035 4.2046 4.2046 8.5684 8.5684 14.3767 14.3767 15.2548 15.2548 15.5207 15.5207 15.6803 15.6803 15.7842 15.7842 16.0348 16.0348 16.5115 16.5115 16.6613 16.6613 17.7353 17.7353 17.9167 17.9167 17.9818 17.9818 18.2482 18.2482 18.8524 18.8524 20.2466 20.2466 20.6404 20.6404 22.2176 22.2176 23.4052 23.4052 23.5475 23.5475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4222 PWs) bands (ev): -73.1528 -73.1528 -73.1499 -73.1499 -49.4309 -49.4309 -38.8566 -38.8566 -38.8403 -38.8403 -37.1297 -37.1297 -37.1212 -37.1212 -37.1106 -37.1106 -37.1029 -37.1029 -22.3331 -22.3331 -13.6606 -13.6606 -13.6494 -13.6494 3.7489 3.7489 3.7565 3.7565 4.1994 4.1994 4.2084 4.2084 4.2133 4.2133 9.2356 9.2356 13.8716 13.8716 15.1685 15.1685 15.1976 15.1976 15.7102 15.7102 15.8732 15.8732 16.1721 16.1721 16.4475 16.4475 16.7440 16.7440 17.3869 17.3869 17.5093 17.5093 17.6485 17.6485 18.4670 18.4670 19.1758 19.1758 19.9608 19.9608 20.4383 20.4383 22.2173 22.2173 23.1790 23.1790 23.7784 23.7784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4240 PWs) bands (ev): -73.1528 -73.1528 -73.1510 -73.1510 -49.4312 -49.4312 -38.8528 -38.8528 -38.8444 -38.8444 -37.1263 -37.1263 -37.1166 -37.1166 -37.1155 -37.1155 -37.1066 -37.1066 -22.3343 -22.3343 -13.6693 -13.6693 -13.6512 -13.6512 3.7559 3.7559 3.7608 3.7608 4.2051 4.2051 4.2117 4.2117 4.2224 4.2224 10.3077 10.3077 13.0613 13.0613 14.5209 14.5209 15.0174 15.0174 15.7514 15.7514 15.9628 15.9628 16.1536 16.1536 16.6452 16.6452 16.8529 16.8529 17.1007 17.1007 17.2302 17.2302 17.5390 17.5390 18.7738 18.7738 19.1336 19.1336 20.1650 20.1650 20.6231 20.6231 21.3080 21.3080 22.6850 22.6850 23.2814 23.2814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8580 0.8580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4243 PWs) bands (ev): -73.1525 -73.1525 -73.1515 -73.1515 -49.4312 -49.4312 -38.8496 -38.8496 -38.8475 -38.8475 -37.1224 -37.1224 -37.1202 -37.1202 -37.1122 -37.1122 -37.1101 -37.1101 -22.3347 -22.3347 -13.6719 -13.6719 -13.6519 -13.6519 3.7593 3.7593 3.7616 3.7616 4.2090 4.2090 4.2110 4.2110 4.2257 4.2257 10.9538 10.9538 12.4189 12.4189 14.5043 14.5043 14.8024 14.8024 15.7783 15.7783 15.9515 15.9515 16.1465 16.1465 16.8284 16.8284 16.9161 16.9161 17.0336 17.0336 17.1474 17.1474 17.3979 17.3979 18.8530 18.8530 19.0955 19.0955 20.4026 20.4026 20.7234 20.7234 20.9225 20.9225 22.7196 22.7196 23.2593 23.2593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0176 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4240 PWs) bands (ev): -73.1530 -73.1530 -73.1508 -73.1508 -49.4311 -49.4311 -38.8540 -38.8540 -38.8431 -38.8431 -37.1266 -37.1266 -37.1184 -37.1184 -37.1140 -37.1140 -37.1059 -37.1059 -22.3340 -22.3340 -13.6666 -13.6666 -13.6508 -13.6508 3.7544 3.7544 3.7602 3.7602 4.2064 4.2064 4.2081 4.2081 4.2208 4.2208 9.9324 9.9324 13.5035 13.5035 14.6258 14.6258 14.8754 14.8754 15.7053 15.7053 15.9993 15.9993 16.0951 16.0951 16.5817 16.5817 16.8553 16.8553 17.1134 17.1134 17.3418 17.3418 17.4834 17.4834 18.5879 18.5879 19.4308 19.4308 20.2084 20.2084 20.5977 20.5977 21.6513 21.6513 22.9647 22.9647 23.2327 23.2327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4235 PWs) bands (ev): -73.1530 -73.1530 -73.1503 -73.1503 -49.4309 -49.4309 -38.8575 -38.8575 -38.8395 -38.8395 -37.1287 -37.1287 -37.1242 -37.1242 -37.1081 -37.1081 -37.1036 -37.1036 -22.3327 -22.3327 -13.6576 -13.6576 -13.6485 -13.6485 3.7489 3.7489 3.7539 3.7539 4.2019 4.2019 4.2034 4.2034 4.2113 4.2113 8.9595 8.9595 14.4062 14.4062 14.6365 14.6365 15.5214 15.5214 15.6701 15.6701 15.9702 15.9702 16.1707 16.1707 16.2001 16.2001 16.6549 16.6549 17.5197 17.5197 17.6131 17.6131 17.6400 17.6400 18.3962 18.3962 19.3919 19.3919 20.0961 20.0961 20.5869 20.5869 22.2526 22.2526 23.3824 23.3824 24.2421 24.2421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4239 PWs) bands (ev): -73.1538 -73.1538 -73.1499 -73.1499 -49.4310 -49.4310 -38.8559 -38.8559 -38.8412 -38.8412 -37.1248 -37.1248 -37.1245 -37.1245 -37.1081 -37.1081 -37.1074 -37.1074 -22.3332 -22.3332 -13.6628 -13.6628 -13.6480 -13.6480 3.7541 3.7541 3.7554 3.7554 4.2047 4.2047 4.2057 4.2057 4.2167 4.2167 9.3378 9.3378 14.1200 14.1200 14.7332 14.7332 14.7406 14.7406 15.9488 15.9488 16.0029 16.0029 16.0060 16.0060 16.5043 16.5043 16.5279 16.5279 17.3655 17.3655 17.5070 17.5070 17.5160 17.5160 18.9463 18.9463 19.0530 19.0530 20.3997 20.3997 20.5356 20.5356 21.8139 21.8139 23.2992 23.2992 24.8231 24.8246 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 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 0.3299 0.0583 ( 4222 PWs) bands (ev): -73.1528 -73.1528 -73.1499 -73.1499 -49.4309 -49.4309 -38.8566 -38.8566 -38.8403 -38.8403 -37.1297 -37.1297 -37.1212 -37.1212 -37.1106 -37.1106 -37.1029 -37.1029 -22.3331 -22.3331 -13.6606 -13.6606 -13.6494 -13.6494 3.7489 3.7489 3.7565 3.7565 4.1994 4.1994 4.2084 4.2084 4.2133 4.2133 9.2356 9.2356 13.8716 13.8716 15.1685 15.1685 15.1976 15.1976 15.7102 15.7102 15.8732 15.8732 16.1721 16.1721 16.4475 16.4475 16.7440 16.7440 17.3869 17.3869 17.5093 17.5093 17.6485 17.6485 18.4670 18.4670 19.1758 19.1758 19.9608 19.9608 20.4383 20.4383 22.2173 22.2173 23.1790 23.1790 23.7784 23.7784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4232 PWs) bands (ev): -73.1532 -73.1532 -73.1501 -73.1501 -49.4311 -49.4311 -38.8558 -38.8558 -38.8412 -38.8412 -37.1322 -37.1322 -37.1168 -37.1168 -37.1146 -37.1146 -37.1008 -37.1008 -22.3338 -22.3338 -13.6646 -13.6646 -13.6511 -13.6511 3.7467 3.7467 3.7583 3.7583 4.1955 4.1955 4.2112 4.2112 4.2152 4.2152 9.6450 9.6450 13.3863 13.3863 15.1623 15.1623 15.6919 15.6919 15.7857 15.7857 15.8971 15.8971 15.9368 15.9368 16.8519 16.8519 17.0621 17.0621 17.2669 17.2669 17.3648 17.3648 17.6397 17.6397 18.2278 18.2278 18.9880 18.9880 19.4220 19.4220 20.0633 20.0633 22.3299 22.3299 22.7721 22.7721 22.9871 22.9871 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4217 PWs) bands (ev): -73.1524 -73.1524 -73.1503 -73.1503 -49.4312 -49.4312 -38.8535 -38.8535 -38.8434 -38.8434 -37.1314 -37.1314 -37.1189 -37.1189 -37.1124 -37.1124 -37.1017 -37.1017 -22.3347 -22.3347 -13.6699 -13.6699 -13.6536 -13.6536 3.7500 3.7500 3.7591 3.7591 4.1981 4.1981 4.2112 4.2112 4.2203 4.2203 10.3899 10.3899 13.1780 13.1780 14.6059 14.6059 15.5764 15.5764 15.6998 15.6998 15.9876 15.9876 16.2809 16.2809 16.6270 16.6270 16.8353 16.8353 17.1844 17.1844 17.3823 17.3823 17.7066 17.7066 18.4671 18.4671 19.0149 19.0149 19.2960 19.2960 20.0547 20.0547 21.3988 21.3988 21.9995 21.9995 22.4918 22.4918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4245 PWs) bands (ev): -73.1525 -73.1525 -73.1517 -73.1517 -49.4313 -49.4313 -38.8503 -38.8503 -38.8470 -38.8470 -37.1277 -37.1277 -37.1230 -37.1230 -37.1087 -37.1087 -37.1057 -37.1057 -22.3351 -22.3351 -13.6710 -13.6710 -13.6565 -13.6565 3.7565 3.7565 3.7582 3.7582 4.2048 4.2048 4.2107 4.2107 4.2221 4.2221 11.0018 11.0018 13.1369 13.1369 14.0494 14.0494 15.3298 15.3298 15.3959 15.3959 15.9352 15.9352 16.5041 16.5041 16.6981 16.6981 16.8038 16.8038 17.1379 17.1379 17.2571 17.2571 17.4935 17.4935 18.7395 18.7395 18.8967 18.8967 19.5581 19.5581 20.6284 20.6284 20.9901 20.9901 21.6181 21.6181 21.9214 21.9214 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0007 0.0007 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 ( 4233 PWs) bands (ev): -73.1523 -73.1523 -73.1512 -73.1512 -49.4313 -49.4313 -38.8508 -38.8508 -38.8463 -38.8463 -37.1261 -37.1261 -37.1209 -37.1209 -37.1116 -37.1116 -37.1062 -37.1062 -22.3348 -22.3348 -13.6691 -13.6691 -13.6557 -13.6557 3.7560 3.7560 3.7611 3.7611 4.2085 4.2085 4.2096 4.2096 4.2219 4.2219 10.7409 10.7409 13.1697 13.1697 14.2658 14.2658 14.8800 14.8800 15.4613 15.4613 15.9101 15.9101 16.5359 16.5359 16.7798 16.7798 16.8860 16.8860 17.0584 17.0584 17.2198 17.2198 17.3369 17.3369 18.5924 18.5924 19.2545 19.2545 20.1842 20.1842 20.4331 20.4331 21.0793 21.0793 21.7330 21.7330 23.0872 23.0872 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4240 PWs) bands (ev): -73.1530 -73.1530 -73.1508 -73.1508 -49.4311 -49.4311 -38.8540 -38.8540 -38.8431 -38.8431 -37.1266 -37.1266 -37.1184 -37.1184 -37.1140 -37.1140 -37.1059 -37.1059 -22.3340 -22.3340 -13.6666 -13.6666 -13.6508 -13.6508 3.7544 3.7544 3.7602 3.7602 4.2064 4.2064 4.2081 4.2081 4.2208 4.2208 9.9324 9.9324 13.5035 13.5035 14.6258 14.6258 14.8754 14.8754 15.7053 15.7053 15.9993 15.9993 16.0951 16.0951 16.5817 16.5817 16.8553 16.8553 17.1134 17.1134 17.3418 17.3418 17.4834 17.4834 18.5879 18.5879 19.4308 19.4308 20.2084 20.2084 20.5977 20.5977 21.6513 21.6513 22.9647 22.9647 23.2327 23.2327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4230 PWs) bands (ev): -73.1521 -73.1521 -73.1512 -73.1512 -49.4312 -49.4312 -38.8512 -38.8512 -38.8457 -38.8457 -37.1195 -37.1195 -37.1193 -37.1193 -37.1133 -37.1133 -37.1126 -37.1126 -22.3343 -22.3343 -13.6717 -13.6717 -13.6489 -13.6489 3.7596 3.7596 3.7621 3.7621 4.2086 4.2086 4.2106 4.2106 4.2275 4.2275 10.5731 10.5731 12.5459 12.5459 14.6646 14.6646 14.6979 14.6979 15.9661 15.9661 15.9807 15.9807 15.9984 15.9984 16.7041 16.7041 16.7492 16.7492 17.1319 17.1319 17.2557 17.2557 17.3805 17.3805 18.9758 18.9758 19.1103 19.1103 20.6436 20.6436 20.8993 20.8993 21.1398 21.1398 22.4277 22.4277 23.9508 23.9508 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 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 0.4949-0.0000 ( 4240 PWs) bands (ev): -73.1528 -73.1528 -73.1510 -73.1510 -49.4312 -49.4312 -38.8528 -38.8528 -38.8444 -38.8444 -37.1263 -37.1263 -37.1166 -37.1166 -37.1155 -37.1155 -37.1066 -37.1066 -22.3343 -22.3343 -13.6693 -13.6693 -13.6512 -13.6512 3.7559 3.7559 3.7608 3.7608 4.2051 4.2051 4.2117 4.2117 4.2224 4.2224 10.3077 10.3077 13.0613 13.0613 14.5209 14.5209 15.0174 15.0174 15.7514 15.7514 15.9628 15.9628 16.1536 16.1536 16.6452 16.6452 16.8529 16.8529 17.1007 17.1007 17.2302 17.2302 17.5390 17.5390 18.7738 18.7738 19.1336 19.1336 20.1650 20.1650 20.6231 20.6231 21.3080 21.3080 22.6850 22.6850 23.2814 23.2814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8580 0.8580 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 0.1750 ( 4217 PWs) bands (ev): -73.1524 -73.1524 -73.1503 -73.1503 -49.4312 -49.4312 -38.8535 -38.8535 -38.8434 -38.8434 -37.1314 -37.1314 -37.1189 -37.1189 -37.1124 -37.1124 -37.1017 -37.1017 -22.3347 -22.3347 -13.6699 -13.6699 -13.6536 -13.6536 3.7500 3.7500 3.7591 3.7591 4.1981 4.1981 4.2112 4.2112 4.2203 4.2203 10.3899 10.3899 13.1780 13.1780 14.6059 14.6059 15.5764 15.5764 15.6998 15.6998 15.9876 15.9876 16.2809 16.2809 16.6270 16.6270 16.8353 16.8353 17.1844 17.1844 17.3823 17.3823 17.7066 17.7066 18.4671 18.4671 19.0149 19.0149 19.2960 19.2960 20.0547 20.0547 21.3988 21.3988 21.9995 21.9995 22.4918 22.4918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4232 PWs) bands (ev): -73.1521 -73.1521 -73.1514 -73.1514 -49.4313 -49.4313 -38.8537 -38.8537 -38.8435 -38.8435 -37.1338 -37.1338 -37.1211 -37.1211 -37.1101 -37.1101 -37.0996 -37.0996 -22.3351 -22.3351 -13.6736 -13.6736 -13.6537 -13.6537 3.7472 3.7472 3.7574 3.7574 4.1942 4.1942 4.2075 4.2075 4.2237 4.2237 10.6632 10.6632 13.2618 13.2618 14.5743 14.5743 15.3447 15.3447 16.1233 16.1233 16.1464 16.1464 16.1592 16.1592 16.5832 16.5832 16.6689 16.6689 17.5576 17.5576 17.6926 17.6926 17.9490 17.9490 18.2157 18.2157 18.8022 18.8022 18.9279 18.9279 19.4862 19.4862 21.0957 21.0957 21.4194 21.4194 21.8952 21.8952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4282 0.4282 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4236 PWs) bands (ev): -73.1526 -73.1526 -73.1513 -73.1513 -49.4314 -49.4314 -38.8523 -38.8523 -38.8449 -38.8449 -37.1324 -37.1324 -37.1227 -37.1227 -37.1086 -37.1086 -37.1012 -37.1012 -22.3353 -22.3353 -13.6735 -13.6735 -13.6556 -13.6556 3.7502 3.7502 3.7570 3.7570 4.1976 4.1976 4.2073 4.2073 4.2240 4.2240 10.8896 10.8896 13.5084 13.5084 14.2512 14.2512 15.0539 15.0539 16.0351 16.0351 16.0968 16.0968 16.3578 16.3578 16.4814 16.4814 16.6100 16.6100 17.4224 17.4224 17.6073 17.6073 17.6763 17.6763 18.5593 18.5593 18.7271 18.7271 19.0949 19.0949 20.0138 20.0138 20.8239 20.8239 21.1086 21.1086 21.6712 21.6712 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 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 ( 4245 PWs) bands (ev): -73.1525 -73.1525 -73.1517 -73.1517 -49.4313 -49.4313 -38.8503 -38.8503 -38.8470 -38.8470 -37.1277 -37.1277 -37.1230 -37.1230 -37.1087 -37.1087 -37.1057 -37.1057 -22.3351 -22.3351 -13.6710 -13.6710 -13.6565 -13.6565 3.7565 3.7565 3.7582 3.7582 4.2048 4.2048 4.2107 4.2107 4.2221 4.2221 11.0018 11.0018 13.1369 13.1369 14.0494 14.0494 15.3298 15.3298 15.3959 15.3959 15.9352 15.9352 16.5041 16.5041 16.6981 16.6981 16.8038 16.8038 17.1379 17.1379 17.2571 17.2571 17.4935 17.4935 18.7395 18.7395 18.8967 18.8967 19.5581 19.5581 20.6284 20.6284 20.9901 20.9901 21.6181 21.6181 21.9214 21.9214 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0007 0.0007 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 ( 4243 PWs) bands (ev): -73.1525 -73.1525 -73.1515 -73.1515 -49.4312 -49.4312 -38.8496 -38.8496 -38.8475 -38.8475 -37.1224 -37.1224 -37.1202 -37.1202 -37.1122 -37.1122 -37.1101 -37.1101 -22.3347 -22.3347 -13.6719 -13.6719 -13.6519 -13.6519 3.7593 3.7593 3.7616 3.7616 4.2090 4.2090 4.2110 4.2110 4.2257 4.2257 10.9538 10.9538 12.4189 12.4189 14.5043 14.5043 14.8024 14.8024 15.7783 15.7783 15.9515 15.9515 16.1465 16.1465 16.8284 16.8284 16.9161 16.9161 17.0336 17.0336 17.1474 17.1474 17.3979 17.3979 18.8530 18.8530 19.0955 19.0955 20.4026 20.4026 20.7234 20.7234 20.9225 20.9225 22.7196 22.7196 23.2593 23.2593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0176 0.0176 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 0.2474-0.1750 ( 4222 PWs) bands (ev): -73.1528 -73.1528 -73.1499 -73.1499 -49.4309 -49.4309 -38.8566 -38.8566 -38.8403 -38.8403 -37.1297 -37.1297 -37.1212 -37.1212 -37.1106 -37.1106 -37.1029 -37.1029 -22.3331 -22.3331 -13.6606 -13.6606 -13.6494 -13.6494 3.7489 3.7489 3.7565 3.7565 4.1994 4.1994 4.2084 4.2084 4.2133 4.2133 9.2356 9.2356 13.8716 13.8716 15.1685 15.1685 15.1976 15.1976 15.7102 15.7102 15.8732 15.8732 16.1721 16.1721 16.4475 16.4475 16.7440 16.7440 17.3869 17.3869 17.5093 17.5093 17.6485 17.6485 18.4670 18.4670 19.1758 19.1758 19.9608 19.9608 20.4383 20.4383 22.2173 22.2173 23.1790 23.1790 23.7784 23.7784 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 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 0.2474-0.0000 ( 4235 PWs) bands (ev): -73.1530 -73.1530 -73.1503 -73.1503 -49.4309 -49.4309 -38.8575 -38.8575 -38.8395 -38.8395 -37.1287 -37.1287 -37.1242 -37.1242 -37.1081 -37.1081 -37.1036 -37.1036 -22.3327 -22.3327 -13.6576 -13.6576 -13.6485 -13.6485 3.7489 3.7489 3.7539 3.7539 4.2019 4.2019 4.2034 4.2034 4.2113 4.2113 8.9595 8.9595 14.4062 14.4062 14.6365 14.6365 15.5214 15.5214 15.6701 15.6701 15.9702 15.9702 16.1707 16.1707 16.2001 16.2001 16.6549 16.6549 17.5197 17.5197 17.6131 17.6131 17.6400 17.6400 18.3962 18.3962 19.3919 19.3919 20.0961 20.0961 20.5869 20.5869 22.2526 22.2526 23.3824 23.3824 24.2421 24.2421 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 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 0.2474 0.3499 ( 4219 PWs) bands (ev): -73.1530 -73.1530 -73.1497 -73.1497 -49.4311 -49.4311 -38.8540 -38.8540 -38.8428 -38.8428 -37.1293 -37.1293 -37.1161 -37.1161 -37.1156 -37.1156 -37.1033 -37.1033 -22.3341 -22.3341 -13.6663 -13.6663 -13.6524 -13.6524 3.7514 3.7514 3.7599 3.7599 4.2010 4.2010 4.2119 4.2119 4.2181 4.2181 9.9791 9.9791 13.4141 13.4141 14.8697 14.8697 15.0315 15.0315 15.6413 15.6413 16.1151 16.1151 16.2720 16.2720 16.3955 16.3955 16.9821 16.9821 17.1160 17.1160 17.3053 17.3053 17.5698 17.5698 18.4468 18.4468 19.4640 19.4640 19.6275 19.6275 20.3813 20.3813 21.7829 21.7829 22.4610 22.4610 22.9001 22.9001 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 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 0.2474-0.6999 ( 4247 PWs) bands (ev): -73.1526 -73.1526 -73.1516 -73.1516 -49.4313 -49.4313 -38.8508 -38.8508 -38.8465 -38.8465 -37.1268 -37.1268 -37.1215 -37.1215 -37.1107 -37.1107 -37.1061 -37.1061 -22.3349 -22.3349 -13.6701 -13.6701 -13.6555 -13.6555 3.7562 3.7562 3.7602 3.7602 4.2048 4.2048 4.2134 4.2134 4.2211 4.2211 10.8460 10.8460 13.0107 13.0107 14.2581 14.2581 15.0460 15.0460 15.5334 15.5334 16.1179 16.1179 16.2460 16.2460 16.6835 16.6835 16.9737 16.9737 17.0575 17.0575 17.1896 17.1896 17.4885 17.4885 18.6749 18.6749 19.0383 19.0383 20.0755 20.0755 20.4264 20.4264 20.8688 20.8688 21.8562 21.8562 22.4787 22.4787 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4240 PWs) bands (ev): -73.1528 -73.1528 -73.1510 -73.1510 -49.4312 -49.4312 -38.8528 -38.8528 -38.8444 -38.8444 -37.1263 -37.1263 -37.1166 -37.1166 -37.1155 -37.1155 -37.1066 -37.1066 -22.3343 -22.3343 -13.6693 -13.6693 -13.6512 -13.6512 3.7559 3.7559 3.7608 3.7608 4.2051 4.2051 4.2117 4.2117 4.2224 4.2224 10.3077 10.3077 13.0613 13.0613 14.5209 14.5209 15.0174 15.0174 15.7514 15.7514 15.9628 15.9628 16.1536 16.1536 16.6452 16.6452 16.8529 16.8529 17.1007 17.1007 17.2302 17.2302 17.5390 17.5390 18.7738 18.7738 19.1336 19.1336 20.1650 20.1650 20.6231 20.6231 21.3080 21.3080 22.6850 22.6850 23.2814 23.2814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8580 0.8580 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 0.4124-0.0583 ( 4240 PWs) bands (ev): -73.1530 -73.1530 -73.1508 -73.1508 -49.4311 -49.4311 -38.8540 -38.8540 -38.8431 -38.8431 -37.1266 -37.1266 -37.1184 -37.1184 -37.1140 -37.1140 -37.1059 -37.1059 -22.3340 -22.3340 -13.6666 -13.6666 -13.6508 -13.6508 3.7544 3.7544 3.7602 3.7602 4.2064 4.2064 4.2081 4.2081 4.2208 4.2208 9.9324 9.9324 13.5035 13.5035 14.6258 14.6258 14.8754 14.8754 15.7053 15.7053 15.9993 15.9993 16.0951 16.0951 16.5817 16.5817 16.8553 16.8553 17.1134 17.1134 17.3418 17.3418 17.4834 17.4834 18.5879 18.5879 19.4308 19.4308 20.2084 20.2084 20.5977 20.5977 21.6513 21.6513 22.9647 22.9647 23.2327 23.2327 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 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 0.1166 ( 4219 PWs) bands (ev): -73.1530 -73.1530 -73.1497 -73.1497 -49.4311 -49.4311 -38.8540 -38.8540 -38.8428 -38.8428 -37.1293 -37.1293 -37.1161 -37.1161 -37.1156 -37.1156 -37.1033 -37.1033 -22.3341 -22.3341 -13.6663 -13.6663 -13.6524 -13.6524 3.7514 3.7514 3.7599 3.7599 4.2010 4.2010 4.2119 4.2119 4.2181 4.2181 9.9791 9.9791 13.4141 13.4141 14.8697 14.8697 15.0315 15.0315 15.6413 15.6413 16.1151 16.1151 16.2720 16.2720 16.3955 16.3955 16.9821 16.9821 17.1160 17.1160 17.3053 17.3053 17.5698 17.5698 18.4468 18.4468 19.4640 19.4640 19.6275 19.6275 20.3813 20.3813 21.7829 21.7829 22.4610 22.4610 22.9001 22.9001 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 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 0.2916 ( 4217 PWs) bands (ev): -73.1524 -73.1524 -73.1503 -73.1503 -49.4312 -49.4312 -38.8535 -38.8535 -38.8434 -38.8434 -37.1314 -37.1314 -37.1189 -37.1189 -37.1124 -37.1124 -37.1017 -37.1017 -22.3347 -22.3347 -13.6699 -13.6699 -13.6536 -13.6536 3.7500 3.7500 3.7591 3.7591 4.1981 4.1981 4.2112 4.2112 4.2203 4.2203 10.3899 10.3899 13.1780 13.1780 14.6059 14.6059 15.5764 15.5764 15.6998 15.6998 15.9876 15.9876 16.2809 16.2809 16.6270 16.6270 16.8353 16.8353 17.1844 17.1844 17.3823 17.3823 17.7066 17.7066 18.4671 18.4671 19.0149 19.0149 19.2960 19.2960 20.0547 20.0547 21.3988 21.3988 21.9995 21.9995 22.4918 22.4918 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 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 0.4124-0.7582 ( 4238 PWs) bands (ev): -73.1526 -73.1526 -73.1514 -73.1514 -49.4313 -49.4313 -38.8519 -38.8519 -38.8454 -38.8454 -37.1309 -37.1309 -37.1224 -37.1224 -37.1091 -37.1091 -37.1026 -37.1026 -22.3352 -22.3352 -13.6715 -13.6715 -13.6565 -13.6565 3.7521 3.7521 3.7581 3.7581 4.1995 4.1995 4.2106 4.2106 4.2220 4.2220 10.8612 10.8612 13.3604 13.3604 14.2778 14.2778 15.1005 15.1005 15.7927 15.7927 16.1739 16.1739 16.2820 16.2820 16.5391 16.5391 16.7435 16.7435 17.1585 17.1585 17.5527 17.5527 17.6043 17.6043 18.5604 18.5604 18.8166 18.8166 19.4562 19.4562 20.1329 20.1329 20.7620 20.7620 21.3173 21.3173 21.8998 21.8998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2064 0.2064 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 ( 4230 PWs) bands (ev): -73.1519 -73.1519 -73.1516 -73.1516 -49.4314 -49.4314 -38.8494 -38.8494 -38.8477 -38.8477 -37.1276 -37.1276 -37.1246 -37.1246 -37.1068 -37.1068 -37.1057 -37.1057 -22.3353 -22.3353 -13.6700 -13.6700 -13.6589 -13.6589 3.7558 3.7558 3.7579 3.7579 4.2025 4.2025 4.2137 4.2137 4.2201 4.2201 11.0639 11.0639 13.6178 13.6178 13.8284 13.8284 14.9266 14.9266 15.5961 15.5961 16.0865 16.0865 16.4668 16.4668 16.5305 16.5305 16.8657 16.8657 17.0357 17.0357 17.4270 17.4270 17.5037 17.5037 18.6659 18.6659 18.7909 18.7909 19.7904 19.7904 20.3641 20.3641 20.8109 20.8109 21.1501 21.1501 21.6140 21.6140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6318 0.6318 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 ( 4247 PWs) bands (ev): -73.1526 -73.1526 -73.1516 -73.1516 -49.4313 -49.4313 -38.8508 -38.8508 -38.8465 -38.8465 -37.1268 -37.1268 -37.1215 -37.1215 -37.1107 -37.1107 -37.1061 -37.1061 -22.3349 -22.3349 -13.6701 -13.6701 -13.6555 -13.6555 3.7562 3.7562 3.7602 3.7602 4.2048 4.2048 4.2134 4.2134 4.2211 4.2211 10.8460 10.8460 13.0107 13.0107 14.2581 14.2581 15.0460 15.0460 15.5334 15.5334 16.1179 16.1179 16.2460 16.2460 16.6835 16.6835 16.9737 16.9737 17.0575 17.0575 17.1896 17.1896 17.4885 17.4885 18.6749 18.6749 19.0383 19.0383 20.0755 20.0755 20.4264 20.4264 20.8688 20.8688 21.8562 21.8562 22.4787 22.4787 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4243 PWs) bands (ev): -73.1525 -73.1525 -73.1515 -73.1515 -49.4312 -49.4312 -38.8496 -38.8496 -38.8475 -38.8475 -37.1224 -37.1224 -37.1202 -37.1202 -37.1122 -37.1122 -37.1101 -37.1101 -22.3347 -22.3347 -13.6719 -13.6719 -13.6519 -13.6519 3.7593 3.7593 3.7616 3.7616 4.2090 4.2090 4.2110 4.2110 4.2257 4.2257 10.9538 10.9538 12.4189 12.4189 14.5043 14.5043 14.8024 14.8024 15.7783 15.7783 15.9515 15.9515 16.1465 16.1465 16.8284 16.8284 16.9161 16.9161 17.0336 17.0336 17.1474 17.1474 17.3979 17.3979 18.8530 18.8530 19.0955 19.0955 20.4026 20.4026 20.7234 20.7234 20.9225 20.9225 22.7196 22.7196 23.2593 23.2593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0176 0.0176 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 0.4666 ( 4247 PWs) bands (ev): -73.1526 -73.1526 -73.1516 -73.1516 -49.4313 -49.4313 -38.8508 -38.8508 -38.8465 -38.8465 -37.1268 -37.1268 -37.1215 -37.1215 -37.1107 -37.1107 -37.1061 -37.1061 -22.3349 -22.3349 -13.6701 -13.6701 -13.6555 -13.6555 3.7562 3.7562 3.7602 3.7602 4.2048 4.2048 4.2134 4.2134 4.2211 4.2211 10.8460 10.8460 13.0107 13.0107 14.2581 14.2581 15.0460 15.0460 15.5334 15.5334 16.1179 16.1179 16.2460 16.2460 16.6835 16.6835 16.9737 16.9737 17.0575 17.0575 17.1896 17.1896 17.4885 17.4885 18.6749 18.6749 19.0383 19.0383 20.0755 20.0755 20.4264 20.4264 20.8688 20.8688 21.8562 21.8562 22.4787 22.4787 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4238 PWs) bands (ev): -73.1526 -73.1526 -73.1514 -73.1514 -49.4313 -49.4313 -38.8519 -38.8519 -38.8454 -38.8454 -37.1309 -37.1309 -37.1224 -37.1224 -37.1091 -37.1091 -37.1026 -37.1026 -22.3352 -22.3352 -13.6715 -13.6715 -13.6565 -13.6565 3.7521 3.7521 3.7581 3.7581 4.1995 4.1995 4.2106 4.2106 4.2220 4.2220 10.8612 10.8612 13.3604 13.3604 14.2778 14.2778 15.1005 15.1005 15.7927 15.7927 16.1739 16.1739 16.2820 16.2820 16.5391 16.5391 16.7435 16.7435 17.1585 17.1585 17.5527 17.5527 17.6043 17.6043 18.5604 18.5604 18.8166 18.8166 19.4562 19.4562 20.1329 20.1329 20.7620 20.7620 21.3173 21.3173 21.8998 21.8998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2064 0.2064 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 ( 4236 PWs) bands (ev): -73.1526 -73.1526 -73.1513 -73.1513 -49.4314 -49.4314 -38.8523 -38.8523 -38.8449 -38.8449 -37.1324 -37.1324 -37.1227 -37.1227 -37.1086 -37.1086 -37.1012 -37.1012 -22.3353 -22.3353 -13.6735 -13.6735 -13.6556 -13.6556 3.7502 3.7502 3.7570 3.7570 4.1976 4.1976 4.2073 4.2073 4.2240 4.2240 10.8896 10.8896 13.5084 13.5084 14.2512 14.2512 15.0539 15.0539 16.0351 16.0351 16.0968 16.0968 16.3578 16.3578 16.4814 16.4814 16.6100 16.6100 17.4224 17.4224 17.6073 17.6073 17.6763 17.6763 18.5593 18.5593 18.7271 18.7271 19.0949 19.0949 20.0138 20.0138 20.8239 20.8239 21.1086 21.1086 21.6712 21.6712 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 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 ( 4245 PWs) bands (ev): -73.1525 -73.1525 -73.1517 -73.1517 -49.4313 -49.4313 -38.8503 -38.8503 -38.8470 -38.8470 -37.1277 -37.1277 -37.1230 -37.1230 -37.1087 -37.1087 -37.1057 -37.1057 -22.3351 -22.3351 -13.6710 -13.6710 -13.6565 -13.6565 3.7565 3.7565 3.7582 3.7582 4.2048 4.2048 4.2107 4.2107 4.2221 4.2221 11.0018 11.0018 13.1369 13.1369 14.0494 14.0494 15.3298 15.3298 15.3959 15.3959 15.9352 15.9352 16.5041 16.5041 16.6981 16.6981 16.8038 16.8038 17.1379 17.1379 17.2571 17.2571 17.4935 17.4935 18.7395 18.7395 18.8967 18.8967 19.5581 19.5581 20.6284 20.6284 20.9901 20.9901 21.6181 21.6181 21.9214 21.9214 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0007 0.0007 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 ( 4247 PWs) bands (ev): -73.1526 -73.1526 -73.1516 -73.1516 -49.4313 -49.4313 -38.8508 -38.8508 -38.8465 -38.8465 -37.1268 -37.1268 -37.1215 -37.1215 -37.1107 -37.1107 -37.1061 -37.1061 -22.3349 -22.3349 -13.6701 -13.6701 -13.6555 -13.6555 3.7562 3.7562 3.7602 3.7602 4.2048 4.2048 4.2134 4.2134 4.2211 4.2211 10.8460 10.8460 13.0107 13.0107 14.2581 14.2581 15.0460 15.0460 15.5334 15.5334 16.1179 16.1179 16.2460 16.2460 16.6835 16.6835 16.9737 16.9737 17.0575 17.0575 17.1896 17.1896 17.4885 17.4885 18.6749 18.6749 19.0383 19.0383 20.0755 20.0755 20.4264 20.4264 20.8688 20.8688 21.8562 21.8562 22.4787 22.4787 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4233 PWs) bands (ev): -73.1523 -73.1523 -73.1512 -73.1512 -49.4313 -49.4313 -38.8508 -38.8508 -38.8463 -38.8463 -37.1261 -37.1261 -37.1209 -37.1209 -37.1116 -37.1116 -37.1062 -37.1062 -22.3348 -22.3348 -13.6691 -13.6691 -13.6557 -13.6557 3.7560 3.7560 3.7611 3.7611 4.2085 4.2085 4.2096 4.2096 4.2219 4.2219 10.7409 10.7409 13.1697 13.1697 14.2658 14.2658 14.8800 14.8800 15.4613 15.4613 15.9101 15.9101 16.5359 16.5359 16.7798 16.7798 16.8860 16.8860 17.0584 17.0584 17.2198 17.2198 17.3369 17.3369 18.5924 18.5924 19.2545 19.2545 20.1842 20.1842 20.4331 20.4331 21.0793 21.0793 21.7330 21.7330 23.0872 23.0872 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 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 = 0.2857-0.6598-0.2916 ( 4230 PWs) bands (ev): -73.1519 -73.1519 -73.1516 -73.1516 -49.4314 -49.4314 -38.8494 -38.8494 -38.8477 -38.8477 -37.1276 -37.1276 -37.1246 -37.1246 -37.1068 -37.1068 -37.1057 -37.1057 -22.3353 -22.3353 -13.6700 -13.6700 -13.6589 -13.6589 3.7558 3.7558 3.7579 3.7579 4.2025 4.2025 4.2137 4.2137 4.2201 4.2201 11.0639 11.0639 13.6178 13.6178 13.8284 13.8284 14.9266 14.9266 15.5961 15.5961 16.0865 16.0865 16.4668 16.4668 16.5305 16.5305 16.8657 16.8657 17.0357 17.0357 17.4270 17.4270 17.5037 17.5037 18.6659 18.6659 18.7909 18.7909 19.7904 19.7904 20.3641 20.3641 20.8109 20.8109 21.1501 21.1501 21.6140 21.6140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6318 0.6318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.7982 ev ! total energy = -873.77797677 Ry Harris-Foulkes estimate = -873.77797677 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -372.82900368 Ry hartree contribution = 232.70731791 Ry xc contribution = -142.58639327 Ry ewald contribution = -591.06961419 Ry smearing contrib. (-TS) = -0.00028353 Ry convergence has been achieved in 9 iterations Writing output data file TaGaCo2.save init_run : 2.43s CPU 2.55s WALL ( 1 calls) electrons : 65.37s CPU 67.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.11s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 55.66s CPU 57.63s WALL ( 10 calls) sum_band : 9.17s CPU 9.28s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.55s CPU 0.55s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 924 calls) cegterg : 53.46s CPU 54.18s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.00s WALL ( 440 calls) addusdens : 0.22s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 38.86s CPU 39.50s WALL ( 1457 calls) s_psi : 1.52s CPU 1.50s WALL ( 1457 calls) g_psi : 0.06s CPU 0.07s WALL ( 973 calls) cdiaghg : 10.40s CPU 10.33s WALL ( 1369 calls) cegterg:over : 1.54s CPU 1.56s WALL ( 973 calls) cegterg:upda : 1.04s CPU 1.13s WALL ( 973 calls) cegterg:last : 0.53s CPU 0.54s WALL ( 440 calls) cdiaghg:chol : 0.50s CPU 0.60s WALL ( 1369 calls) cdiaghg:inve : 0.43s CPU 0.37s WALL ( 1369 calls) cdiaghg:para : 0.66s CPU 0.66s WALL ( 2738 calls) Called by h_psi: h_psi:vloc : 34.26s CPU 34.85s WALL ( 1457 calls) h_psi:vnl : 4.49s CPU 4.54s WALL ( 1457 calls) add_vuspsi : 2.38s CPU 2.40s WALL ( 1457 calls) General routines calbec : 2.80s CPU 2.83s WALL ( 1897 calls) fft : 0.04s CPU 0.04s WALL ( 192 calls) fftw : 39.00s CPU 39.80s WALL ( 378084 calls) Parallel routines fft_scatter : 13.07s CPU 13.20s WALL ( 378276 calls) PWSCF : 1m12.43s CPU 1m19.66s WALL This run was terminated on: 17: 9:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=