Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:12 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 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 11 944 944 143 Max 39 39 12 947 947 147 Sum 1393 1393 397 34015 34015 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.9199 a.u. unit-cell volume = 351.2702 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 7.919883 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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: 34015 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 242, 60) NL pseudopotentials 0.25 Mb ( 121, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 946) G-vector shells 0.00 Mb ( 288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 242, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.99633, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.2 secs total energy = -707.59450893 Ry Harris-Foulkes estimate = -708.07847098 Ry estimated scf accuracy < 0.64760438 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.3 secs total energy = -707.24059100 Ry Harris-Foulkes estimate = -708.19414569 Ry estimated scf accuracy < 2.94401748 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.9 secs total energy = -707.58526837 Ry Harris-Foulkes estimate = -708.02691747 Ry estimated scf accuracy < 2.25260054 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 2.2 total cpu time spent up to now is 30.4 secs total energy = -707.83412116 Ry Harris-Foulkes estimate = -707.84760533 Ry estimated scf accuracy < 0.04488427 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 2.0 total cpu time spent up to now is 35.6 secs total energy = -707.83804379 Ry Harris-Foulkes estimate = -707.83908184 Ry estimated scf accuracy < 0.00491620 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-06, avg # of iterations = 2.1 total cpu time spent up to now is 40.7 secs total energy = -707.83854541 Ry Harris-Foulkes estimate = -707.83856742 Ry estimated scf accuracy < 0.00010393 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 3.6 total cpu time spent up to now is 47.4 secs total energy = -707.83858156 Ry Harris-Foulkes estimate = -707.83858919 Ry estimated scf accuracy < 0.00002707 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 52.9 secs total energy = -707.83858516 Ry Harris-Foulkes estimate = -707.83858521 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 3.7 total cpu time spent up to now is 60.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -74.5680 -74.5680 -74.5647 -74.5647 -50.7240 -50.7240 -40.2692 -40.2692 -40.2460 -40.2460 -38.5373 -38.5373 -38.5373 -38.5373 -38.5108 -38.5108 -38.5108 -38.5108 -23.6242 -23.6242 -14.9390 -14.9390 -14.9390 -14.9390 7.4630 7.4630 13.5036 13.5036 13.5036 13.5036 14.1000 14.1000 14.2937 14.2937 14.2937 14.2937 14.9918 14.9918 14.9918 14.9918 15.1417 15.1417 16.6740 16.6740 16.6740 16.6740 16.7593 16.7593 16.8534 16.8534 16.8534 16.8534 19.3600 19.3600 19.3600 19.3600 21.8086 21.8212 21.8249 21.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4264 PWs) bands (ev): -74.5676 -74.5676 -74.5641 -74.5641 -50.7241 -50.7241 -40.2679 -40.2679 -40.2469 -40.2469 -38.5359 -38.5359 -38.5359 -38.5359 -38.5121 -38.5121 -38.5117 -38.5117 -23.6248 -23.6248 -14.9439 -14.9439 -14.9394 -14.9394 7.7755 7.7755 13.4422 13.4422 13.4475 13.4475 13.9845 13.9845 14.3728 14.3728 14.4632 14.4632 14.8723 14.8723 14.9728 14.9728 15.0764 15.0764 16.2748 16.2748 16.3580 16.3580 16.3841 16.3841 17.2114 17.2114 17.2563 17.2563 19.1187 19.1187 19.1535 19.1535 21.5196 21.5196 22.3823 22.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4251 PWs) bands (ev): -74.5672 -74.5672 -74.5641 -74.5641 -50.7244 -50.7244 -40.2646 -40.2646 -40.2500 -40.2500 -38.5324 -38.5324 -38.5322 -38.5322 -38.5158 -38.5158 -38.5152 -38.5152 -23.6261 -23.6261 -14.9548 -14.9548 -14.9402 -14.9402 8.6628 8.6628 13.1326 13.1326 13.3929 13.3929 13.4255 13.4255 14.4505 14.4505 14.6052 14.6052 14.6192 14.6192 15.0659 15.0659 15.0906 15.0906 15.9424 15.9424 16.0101 16.0101 16.0735 16.0735 17.5467 17.5467 17.6505 17.6505 18.9605 18.9605 19.0833 19.0833 20.9188 20.9188 21.9447 21.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 ( 4245 PWs) bands (ev): -74.5655 -74.5655 -74.5654 -74.5654 -50.7246 -50.7246 -40.2601 -40.2601 -40.2543 -40.2543 -38.5272 -38.5272 -38.5271 -38.5271 -38.5210 -38.5210 -38.5203 -38.5203 -23.6272 -23.6272 -14.9635 -14.9635 -14.9409 -14.9409 9.9838 9.9838 11.5721 11.5721 13.3988 13.3988 13.4611 13.4611 14.5797 14.5797 14.6322 14.6322 14.6481 14.6481 15.2130 15.2130 15.2729 15.2729 15.6430 15.6430 15.7635 15.7635 15.8817 15.8817 17.6300 17.6300 17.7781 17.7781 19.2812 19.2812 19.5279 19.5279 19.8122 19.8122 21.4813 21.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4264 PWs) bands (ev): -74.5676 -74.5676 -74.5641 -74.5641 -50.7241 -50.7241 -40.2679 -40.2679 -40.2469 -40.2469 -38.5359 -38.5359 -38.5359 -38.5359 -38.5121 -38.5121 -38.5117 -38.5117 -23.6248 -23.6248 -14.9439 -14.9439 -14.9394 -14.9394 7.7755 7.7755 13.4422 13.4422 13.4475 13.4475 13.9845 13.9845 14.3728 14.3728 14.4632 14.4632 14.8723 14.8723 14.9728 14.9728 15.0764 15.0764 16.2748 16.2748 16.3580 16.3580 16.3841 16.3841 17.2114 17.2114 17.2563 17.2563 19.1187 19.1187 19.1535 19.1535 21.5196 21.5196 22.3819 22.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4248 PWs) bands (ev): -74.5674 -74.5674 -74.5635 -74.5635 -50.7242 -50.7242 -40.2674 -40.2674 -40.2471 -40.2471 -38.5378 -38.5378 -38.5332 -38.5332 -38.5142 -38.5142 -38.5101 -38.5101 -23.6250 -23.6250 -14.9446 -14.9446 -14.9404 -14.9404 7.8779 7.8779 13.0984 13.0984 13.6910 13.6910 14.2119 14.2119 14.3644 14.3644 14.3712 14.3712 14.5523 14.5523 15.1418 15.1418 15.2865 15.2865 16.2530 16.2530 16.3791 16.3791 16.4332 16.4332 16.8479 16.8479 17.3659 17.3659 18.9065 18.9065 19.1205 19.1205 21.7838 21.7838 22.3064 22.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4240 PWs) bands (ev): -74.5672 -74.5672 -74.5633 -74.5633 -50.7244 -50.7244 -40.2651 -40.2651 -40.2493 -40.2493 -38.5371 -38.5371 -38.5288 -38.5288 -38.5185 -38.5185 -38.5109 -38.5109 -23.6261 -23.6261 -14.9527 -14.9527 -14.9418 -14.9418 8.5652 8.5652 12.7573 12.7573 13.7647 13.7647 13.8560 13.8560 14.2195 14.2195 14.4962 14.4962 14.7286 14.7286 15.0899 15.0899 15.3739 15.3739 15.9605 15.9605 16.0373 16.0373 16.2047 16.2047 17.0818 17.0818 17.7220 17.7220 18.5989 18.5989 18.9244 18.9244 21.3738 21.3738 22.0725 22.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4250 PWs) bands (ev): -74.5668 -74.5668 -74.5644 -74.5644 -50.7246 -50.7246 -40.2613 -40.2613 -40.2532 -40.2532 -38.5338 -38.5338 -38.5243 -38.5243 -38.5232 -38.5232 -38.5145 -38.5145 -23.6272 -23.6272 -14.9612 -14.9612 -14.9433 -14.9433 9.7092 9.7092 12.0527 12.0527 13.2218 13.2218 13.7279 13.7279 14.3075 14.3075 14.6037 14.6037 14.8197 14.8197 15.1792 15.1792 15.4090 15.4090 15.6515 15.6515 15.7679 15.7679 16.0922 16.0922 17.4285 17.4285 17.7907 17.7907 18.7498 18.7498 19.1822 19.1822 19.9184 19.9184 21.4497 21.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5541 0.5541 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 ( 4261 PWs) bands (ev): -74.5659 -74.5659 -74.5659 -74.5659 -50.7247 -50.7247 -40.2582 -40.2582 -40.2564 -40.2564 -38.5300 -38.5300 -38.5280 -38.5280 -38.5199 -38.5199 -38.5181 -38.5181 -23.6276 -23.6276 -14.9637 -14.9637 -14.9440 -14.9440 10.5666 10.5666 11.2350 11.2350 13.2336 13.2336 13.5660 13.5660 14.3746 14.3746 14.6026 14.6026 14.8086 14.8086 15.3542 15.3542 15.4781 15.4781 15.5597 15.5597 15.6726 15.6726 15.8891 15.8891 17.5114 17.5114 17.7643 17.7643 19.0339 19.0339 19.3486 19.3486 19.5584 19.5584 21.1082 21.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 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 ( 4251 PWs) bands (ev): -74.5670 -74.5670 -74.5642 -74.5642 -50.7245 -50.7245 -40.2626 -40.2626 -40.2520 -40.2520 -38.5341 -38.5341 -38.5260 -38.5260 -38.5218 -38.5218 -38.5139 -38.5139 -23.6269 -23.6269 -14.9585 -14.9585 -14.9430 -14.9430 9.2905 9.2905 12.5216 12.5216 13.3565 13.3565 13.5383 13.5383 14.2495 14.2495 14.6285 14.6285 14.7145 14.7145 15.1114 15.1114 15.4608 15.4608 15.6837 15.6837 15.8530 15.8530 16.0762 16.0762 17.2229 17.2229 18.0621 18.0621 18.7554 18.7554 19.1624 19.1624 20.2233 20.2233 21.5802 21.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4255 PWs) bands (ev): -74.5675 -74.5675 -74.5638 -74.5638 -50.7243 -50.7243 -40.2660 -40.2660 -40.2486 -40.2486 -38.5361 -38.5361 -38.5317 -38.5317 -38.5160 -38.5160 -38.5117 -38.5117 -23.6256 -23.6256 -14.9498 -14.9498 -14.9409 -14.9409 8.2768 8.2768 13.2473 13.2473 13.2941 13.2941 14.0755 14.0755 14.3758 14.3758 14.4746 14.4746 14.7378 14.7378 14.7870 14.7870 15.2919 15.2919 16.0827 16.0827 16.1342 16.1342 16.1790 16.1790 17.0025 17.0025 17.8655 17.8655 18.7292 18.7292 19.0896 19.0896 21.6339 21.6339 22.1992 22.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev): -74.5672 -74.5672 -74.5641 -74.5641 -50.7244 -50.7244 -40.2646 -40.2646 -40.2500 -40.2500 -38.5324 -38.5324 -38.5322 -38.5322 -38.5158 -38.5158 -38.5152 -38.5152 -23.6261 -23.6261 -14.9548 -14.9548 -14.9402 -14.9402 8.6628 8.6628 13.1326 13.1326 13.3929 13.3929 13.4255 13.4255 14.4505 14.4505 14.6052 14.6052 14.6192 14.6192 15.0659 15.0659 15.0906 15.0906 15.9424 15.9424 16.0101 16.0101 16.0735 16.0735 17.5467 17.5467 17.6505 17.6505 18.9605 18.9605 19.0833 19.0833 20.9188 20.9188 21.9447 21.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 ( 4240 PWs) bands (ev): -74.5672 -74.5672 -74.5633 -74.5633 -50.7244 -50.7244 -40.2651 -40.2651 -40.2493 -40.2493 -38.5371 -38.5371 -38.5288 -38.5288 -38.5185 -38.5185 -38.5109 -38.5109 -23.6261 -23.6261 -14.9527 -14.9527 -14.9418 -14.9418 8.5652 8.5652 12.7573 12.7573 13.7647 13.7647 13.8560 13.8560 14.2195 14.2195 14.4962 14.4962 14.7286 14.7286 15.0899 15.0899 15.3739 15.3739 15.9605 15.9605 16.0373 16.0373 16.2047 16.2047 17.0818 17.0818 17.7220 17.7220 18.5989 18.5989 18.9244 18.9244 21.3738 21.3738 22.0725 22.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4236 PWs) bands (ev): -74.5668 -74.5668 -74.5636 -74.5636 -50.7245 -50.7245 -40.2643 -40.2643 -40.2500 -40.2500 -38.5396 -38.5396 -38.5245 -38.5245 -38.5224 -38.5224 -38.5087 -38.5087 -23.6267 -23.6267 -14.9566 -14.9566 -14.9437 -14.9437 9.0146 9.0146 12.3017 12.3017 13.5882 13.5882 14.2007 14.2007 14.3598 14.3598 14.5208 14.5208 14.5547 14.5547 15.5784 15.5784 15.7543 15.7543 15.8464 15.8464 15.9566 15.9566 16.2261 16.2261 16.8325 16.8325 17.5413 17.5413 18.1348 18.1348 18.4942 18.4942 21.1402 21.1402 21.6336 21.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4226 PWs) bands (ev): -74.5658 -74.5658 -74.5642 -74.5642 -50.7247 -50.7247 -40.2622 -40.2622 -40.2521 -40.2521 -38.5390 -38.5390 -38.5265 -38.5265 -38.5202 -38.5202 -38.5095 -38.5095 -23.6276 -23.6276 -14.9620 -14.9620 -14.9460 -14.9460 9.8701 9.8701 12.0597 12.0597 13.1108 13.1108 14.1004 14.1004 14.3355 14.3355 14.6320 14.6320 14.8619 14.8619 15.3496 15.3496 15.4583 15.4583 15.7841 15.7841 15.9995 15.9995 16.3151 16.3151 17.1088 17.1088 17.6624 17.6624 17.8909 17.8909 18.4861 18.4861 19.9738 19.9738 20.5708 20.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4249 PWs) bands (ev): -74.5661 -74.5661 -74.5652 -74.5652 -50.7247 -50.7247 -40.2589 -40.2589 -40.2557 -40.2557 -38.5352 -38.5352 -38.5306 -38.5306 -38.5164 -38.5164 -38.5136 -38.5136 -23.6281 -23.6281 -14.9631 -14.9631 -14.9488 -14.9488 10.6860 10.6860 11.8377 11.8377 12.7441 12.7441 13.8857 13.8857 14.1052 14.1052 14.5865 14.5865 15.1710 15.1710 15.3035 15.3035 15.3557 15.3557 15.7095 15.7095 15.8239 15.8239 16.0513 16.0513 17.3749 17.3749 17.5565 17.5565 18.1359 18.1359 19.1893 19.1893 19.6134 19.6134 20.0857 20.0857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9846 0.9846 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4245 PWs) bands (ev): -74.5657 -74.5657 -74.5653 -74.5653 -50.7247 -50.7247 -40.2596 -40.2596 -40.2549 -40.2549 -38.5337 -38.5337 -38.5285 -38.5285 -38.5195 -38.5195 -38.5140 -38.5140 -23.6278 -23.6278 -14.9611 -14.9611 -14.9479 -14.9479 10.2415 10.2415 12.0935 12.0935 12.9502 12.9502 13.6461 13.6461 14.0047 14.0047 14.5517 14.5517 15.1509 15.1509 15.4014 15.4014 15.4365 15.4365 15.5877 15.5877 15.8192 15.8192 15.9053 15.9053 17.2039 17.2039 17.9241 17.9241 18.7585 18.7585 18.9484 18.9484 19.5200 19.5200 20.4392 20.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4251 PWs) bands (ev): -74.5670 -74.5670 -74.5642 -74.5642 -50.7245 -50.7245 -40.2626 -40.2626 -40.2520 -40.2520 -38.5341 -38.5341 -38.5260 -38.5260 -38.5218 -38.5218 -38.5139 -38.5139 -23.6269 -23.6269 -14.9585 -14.9585 -14.9430 -14.9430 9.2905 9.2905 12.5216 12.5216 13.3565 13.3565 13.5383 13.5383 14.2495 14.2495 14.6285 14.6285 14.7145 14.7145 15.1114 15.1114 15.4608 15.4608 15.6837 15.6837 15.8530 15.8530 16.0762 16.0762 17.2229 17.2229 18.0621 18.0621 18.7554 18.7554 19.1624 19.1624 20.2233 20.2233 21.5802 21.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4245 PWs) bands (ev): -74.5655 -74.5655 -74.5654 -74.5654 -50.7246 -50.7246 -40.2601 -40.2601 -40.2543 -40.2543 -38.5272 -38.5272 -38.5271 -38.5271 -38.5210 -38.5210 -38.5203 -38.5203 -23.6272 -23.6272 -14.9635 -14.9635 -14.9409 -14.9409 9.9838 9.9838 11.5721 11.5721 13.3988 13.3988 13.4611 13.4611 14.5797 14.5797 14.6322 14.6322 14.6481 14.6481 15.2130 15.2130 15.2729 15.2729 15.6430 15.6430 15.7635 15.7635 15.8817 15.8817 17.6300 17.6300 17.7781 17.7781 19.2812 19.2812 19.5279 19.5279 19.8122 19.8122 21.4813 21.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4250 PWs) bands (ev): -74.5668 -74.5668 -74.5644 -74.5644 -50.7246 -50.7246 -40.2613 -40.2613 -40.2532 -40.2532 -38.5338 -38.5338 -38.5243 -38.5243 -38.5232 -38.5232 -38.5145 -38.5145 -23.6272 -23.6272 -14.9612 -14.9612 -14.9433 -14.9433 9.7092 9.7092 12.0527 12.0527 13.2218 13.2218 13.7279 13.7279 14.3075 14.3075 14.6037 14.6037 14.8197 14.8197 15.1792 15.1792 15.4090 15.4090 15.6515 15.6515 15.7679 15.7679 16.0922 16.0922 17.4285 17.4285 17.7907 17.7907 18.7498 18.7498 19.1822 19.1822 19.9184 19.9184 21.4497 21.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5541 0.5541 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 ( 4226 PWs) bands (ev): -74.5658 -74.5658 -74.5642 -74.5642 -50.7247 -50.7247 -40.2622 -40.2622 -40.2521 -40.2521 -38.5390 -38.5390 -38.5265 -38.5265 -38.5202 -38.5202 -38.5095 -38.5095 -23.6276 -23.6276 -14.9620 -14.9620 -14.9460 -14.9460 9.8701 9.8701 12.0597 12.0597 13.1108 13.1108 14.1004 14.1004 14.3356 14.3356 14.6320 14.6320 14.8619 14.8619 15.3496 15.3496 15.4583 15.4583 15.7841 15.7841 15.9995 15.9995 16.3151 16.3151 17.1088 17.1088 17.6624 17.6624 17.8909 17.8909 18.4861 18.4861 19.9738 19.9738 20.5708 20.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4248 PWs) bands (ev): -74.5664 -74.5664 -74.5649 -74.5649 -50.7248 -50.7248 -40.2622 -40.2622 -40.2524 -40.2524 -38.5412 -38.5412 -38.5289 -38.5289 -38.5179 -38.5179 -38.5077 -38.5077 -23.6281 -23.6281 -14.9659 -14.9659 -14.9463 -14.9463 10.2707 10.2707 12.0509 12.0509 12.9623 12.9623 13.7750 13.7750 14.7510 14.7510 14.7565 14.7565 14.7710 14.7710 15.3210 15.3210 15.3725 15.3725 16.2795 16.2795 16.3024 16.3024 16.6657 16.6657 16.8203 16.8203 17.4571 17.4571 17.4940 17.4940 17.8500 17.8500 19.6701 19.6701 19.9889 19.9889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1314 0.1314 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4240 PWs) bands (ev): -74.5660 -74.5660 -74.5650 -74.5650 -50.7248 -50.7248 -40.2610 -40.2610 -40.2536 -40.2536 -38.5398 -38.5398 -38.5302 -38.5302 -38.5164 -38.5164 -38.5091 -38.5091 -23.6283 -23.6283 -14.9658 -14.9658 -14.9481 -14.9481 10.5700 10.5700 12.2714 12.2714 12.7401 12.7401 13.4735 13.4735 14.6699 14.6699 14.8570 14.8570 14.9570 14.9570 15.0573 15.0573 15.3102 15.3102 16.0890 16.0890 16.1915 16.1915 16.3390 16.3390 17.1986 17.1986 17.3619 17.3619 17.6978 17.6978 18.4029 18.4029 19.4083 19.4083 19.6967 19.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4249 PWs) bands (ev): -74.5661 -74.5661 -74.5652 -74.5652 -50.7247 -50.7247 -40.2589 -40.2589 -40.2557 -40.2557 -38.5352 -38.5352 -38.5306 -38.5306 -38.5164 -38.5164 -38.5136 -38.5136 -23.6281 -23.6281 -14.9631 -14.9631 -14.9488 -14.9488 10.6860 10.6860 11.8377 11.8377 12.7441 12.7441 13.8857 13.8857 14.1052 14.1052 14.5865 14.5865 15.1710 15.1710 15.3035 15.3035 15.3557 15.3557 15.7095 15.7095 15.8239 15.8239 16.0513 16.0513 17.3749 17.3749 17.5565 17.5565 18.1359 18.1359 19.1893 19.1893 19.6134 19.6134 20.0857 20.0857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9846 0.9846 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4261 PWs) bands (ev): -74.5659 -74.5659 -74.5659 -74.5659 -50.7247 -50.7247 -40.2582 -40.2582 -40.2564 -40.2564 -38.5300 -38.5300 -38.5280 -38.5280 -38.5199 -38.5199 -38.5181 -38.5181 -23.6276 -23.6276 -14.9637 -14.9637 -14.9440 -14.9440 10.5666 10.5666 11.2351 11.2351 13.2336 13.2336 13.5660 13.5660 14.3746 14.3746 14.6026 14.6026 14.8086 14.8086 15.3542 15.3542 15.4781 15.4781 15.5597 15.5597 15.6726 15.6726 15.8891 15.8891 17.5114 17.5114 17.7643 17.7643 19.0339 19.0339 19.3486 19.3486 19.5584 19.5584 21.1082 21.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 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 ( 4240 PWs) bands (ev): -74.5672 -74.5672 -74.5633 -74.5633 -50.7244 -50.7244 -40.2651 -40.2651 -40.2493 -40.2493 -38.5371 -38.5371 -38.5288 -38.5288 -38.5185 -38.5185 -38.5109 -38.5109 -23.6261 -23.6261 -14.9527 -14.9527 -14.9418 -14.9418 8.5652 8.5652 12.7573 12.7573 13.7647 13.7647 13.8560 13.8560 14.2195 14.2195 14.4962 14.4962 14.7286 14.7286 15.0899 15.0899 15.3739 15.3739 15.9605 15.9605 16.0373 16.0373 16.2047 16.2047 17.0818 17.0818 17.7220 17.7220 18.5989 18.5989 18.9244 18.9244 21.3738 21.3738 22.0725 22.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 4255 PWs) bands (ev): -74.5675 -74.5675 -74.5638 -74.5638 -50.7243 -50.7243 -40.2660 -40.2660 -40.2486 -40.2486 -38.5361 -38.5361 -38.5317 -38.5317 -38.5160 -38.5160 -38.5117 -38.5117 -23.6256 -23.6256 -14.9498 -14.9498 -14.9409 -14.9409 8.2768 8.2768 13.2473 13.2473 13.2941 13.2941 14.0755 14.0755 14.3758 14.3758 14.4746 14.4746 14.7378 14.7378 14.7870 14.7870 15.2919 15.2919 16.0827 16.0827 16.1342 16.1342 16.1790 16.1790 17.0025 17.0025 17.8655 17.8655 18.7292 18.7292 19.0896 19.0896 21.6339 21.6339 22.1992 22.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4227 PWs) bands (ev): -74.5668 -74.5668 -74.5632 -74.5632 -50.7246 -50.7246 -40.2626 -40.2626 -40.2516 -40.2516 -38.5368 -38.5368 -38.5238 -38.5238 -38.5233 -38.5233 -38.5113 -38.5113 -23.6271 -23.6271 -14.9583 -14.9583 -14.9448 -14.9448 9.3623 9.3623 12.3681 12.3681 13.4299 13.4299 13.7559 13.7559 14.1801 14.1801 14.7202 14.7202 14.8935 14.8935 15.0015 15.0015 15.6282 15.6282 15.7092 15.7092 15.8608 15.8608 16.1603 16.1603 17.0642 17.0642 18.1205 18.1205 18.1725 18.1725 18.8777 18.8777 20.2647 20.2647 21.1733 21.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4247 PWs) bands (ev): -74.5661 -74.5661 -74.5651 -74.5651 -50.7247 -50.7247 -40.2594 -40.2594 -40.2552 -40.2552 -38.5343 -38.5343 -38.5291 -38.5291 -38.5184 -38.5184 -38.5139 -38.5139 -23.6279 -23.6279 -14.9622 -14.9622 -14.9477 -14.9477 10.4131 10.4131 11.8455 11.8455 12.9357 12.9357 13.8063 13.8063 14.0813 14.0813 14.7619 14.7619 14.8975 14.8975 15.2665 15.2665 15.5202 15.5202 15.6100 15.6100 15.7756 15.7756 16.0474 16.0474 17.3086 17.3086 17.6944 17.6944 18.6414 18.6414 19.0370 19.0370 19.3707 19.3707 20.4369 20.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4250 PWs) bands (ev): -74.5668 -74.5668 -74.5644 -74.5644 -50.7246 -50.7246 -40.2613 -40.2613 -40.2532 -40.2532 -38.5338 -38.5338 -38.5243 -38.5243 -38.5232 -38.5232 -38.5145 -38.5145 -23.6272 -23.6272 -14.9612 -14.9612 -14.9433 -14.9433 9.7092 9.7092 12.0527 12.0527 13.2218 13.2218 13.7279 13.7279 14.3075 14.3075 14.6037 14.6037 14.8197 14.8197 15.1792 15.1792 15.4090 15.4090 15.6515 15.6515 15.7679 15.7679 16.0922 16.0922 17.4285 17.4285 17.7907 17.7907 18.7498 18.7498 19.1822 19.1822 19.9184 19.9184 21.4497 21.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5541 0.5541 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 ( 4251 PWs) bands (ev): -74.5670 -74.5670 -74.5642 -74.5642 -50.7245 -50.7245 -40.2626 -40.2626 -40.2520 -40.2520 -38.5341 -38.5341 -38.5260 -38.5260 -38.5218 -38.5218 -38.5139 -38.5139 -23.6269 -23.6269 -14.9585 -14.9585 -14.9430 -14.9430 9.2905 9.2905 12.5216 12.5216 13.3565 13.3565 13.5383 13.5383 14.2495 14.2495 14.6285 14.6285 14.7145 14.7145 15.1114 15.1114 15.4608 15.4608 15.6837 15.6837 15.8530 15.8530 16.0762 16.0762 17.2229 17.2229 18.0621 18.0621 18.7554 18.7554 19.1624 19.1624 20.2233 20.2233 21.5802 21.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4227 PWs) bands (ev): -74.5668 -74.5668 -74.5632 -74.5632 -50.7246 -50.7246 -40.2626 -40.2626 -40.2516 -40.2516 -38.5368 -38.5368 -38.5238 -38.5238 -38.5233 -38.5233 -38.5113 -38.5113 -23.6271 -23.6271 -14.9583 -14.9583 -14.9448 -14.9448 9.3623 9.3623 12.3681 12.3681 13.4299 13.4299 13.7559 13.7559 14.1801 14.1801 14.7202 14.7202 14.8935 14.8935 15.0015 15.0015 15.6282 15.6282 15.7092 15.7092 15.8608 15.8608 16.1603 16.1603 17.0642 17.0642 18.1205 18.1205 18.1725 18.1725 18.8777 18.8777 20.2647 20.2647 21.1733 21.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4226 PWs) bands (ev): -74.5658 -74.5658 -74.5642 -74.5642 -50.7247 -50.7247 -40.2622 -40.2622 -40.2521 -40.2521 -38.5390 -38.5390 -38.5265 -38.5265 -38.5202 -38.5202 -38.5095 -38.5095 -23.6276 -23.6276 -14.9620 -14.9620 -14.9460 -14.9460 9.8701 9.8701 12.0597 12.0597 13.1108 13.1108 14.1004 14.1004 14.3355 14.3355 14.6320 14.6320 14.8619 14.8619 15.3496 15.3496 15.4583 15.4583 15.7841 15.7841 15.9995 15.9995 16.3151 16.3151 17.1088 17.1088 17.6624 17.6624 17.8909 17.8909 18.4861 18.4861 19.9738 19.9738 20.5708 20.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4248 PWs) bands (ev): -74.5660 -74.5660 -74.5653 -74.5653 -50.7248 -50.7248 -40.2606 -40.2606 -40.2540 -40.2540 -38.5383 -38.5383 -38.5299 -38.5299 -38.5171 -38.5171 -38.5104 -38.5104 -23.6282 -23.6282 -14.9638 -14.9638 -14.9488 -14.9488 10.5006 10.5006 12.1276 12.1276 12.8170 12.8170 13.6515 13.6515 14.4745 14.4745 14.8117 14.8117 14.8949 14.8949 15.2121 15.2121 15.3221 15.3221 15.7561 15.7561 16.1293 16.1293 16.2702 16.2702 17.1786 17.1786 17.4526 17.4526 18.0781 18.0781 18.5720 18.5720 19.3235 19.3235 19.9430 19.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1745 0.1745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4241 PWs) bands (ev): -74.5656 -74.5656 -74.5654 -74.5654 -50.7248 -50.7248 -40.2581 -40.2581 -40.2564 -40.2564 -38.5352 -38.5352 -38.5322 -38.5322 -38.5147 -38.5147 -38.5135 -38.5135 -23.6283 -23.6283 -14.9623 -14.9623 -14.9511 -14.9511 10.7699 10.7699 12.2804 12.2804 12.5354 12.5354 13.5162 13.5162 14.2714 14.2714 14.7375 14.7375 15.1063 15.1063 15.1710 15.1710 15.4144 15.4144 15.5918 15.5918 15.9357 15.9357 16.1545 16.1545 17.2798 17.2798 17.4130 17.4130 18.3941 18.3941 18.9574 18.9574 19.3041 19.3041 19.8070 19.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7953 0.7953 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): -74.5661 -74.5661 -74.5651 -74.5651 -50.7247 -50.7247 -40.2594 -40.2594 -40.2552 -40.2552 -38.5343 -38.5343 -38.5291 -38.5291 -38.5184 -38.5184 -38.5139 -38.5139 -23.6279 -23.6279 -14.9622 -14.9622 -14.9477 -14.9477 10.4131 10.4131 11.8455 11.8455 12.9357 12.9357 13.8063 13.8063 14.0813 14.0813 14.7619 14.7619 14.8975 14.8975 15.2665 15.2665 15.5202 15.5202 15.6100 15.6100 15.7756 15.7756 16.0474 16.0474 17.3086 17.3086 17.6944 17.6944 18.6414 18.6414 19.0370 19.0370 19.3707 19.3707 20.4369 20.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4261 PWs) bands (ev): -74.5659 -74.5659 -74.5659 -74.5659 -50.7247 -50.7247 -40.2582 -40.2582 -40.2564 -40.2564 -38.5300 -38.5300 -38.5280 -38.5280 -38.5199 -38.5199 -38.5181 -38.5181 -23.6276 -23.6276 -14.9637 -14.9637 -14.9440 -14.9440 10.5666 10.5666 11.2351 11.2351 13.2336 13.2336 13.5660 13.5660 14.3746 14.3746 14.6026 14.6026 14.8086 14.8086 15.3542 15.3542 15.4781 15.4781 15.5597 15.5597 15.6726 15.6726 15.8891 15.8891 17.5114 17.5114 17.7643 17.7643 19.0339 19.0339 19.3486 19.3486 19.5584 19.5584 21.1082 21.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 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): -74.5661 -74.5661 -74.5651 -74.5651 -50.7247 -50.7247 -40.2594 -40.2594 -40.2552 -40.2552 -38.5343 -38.5343 -38.5291 -38.5291 -38.5184 -38.5184 -38.5139 -38.5139 -23.6279 -23.6279 -14.9622 -14.9622 -14.9477 -14.9477 10.4131 10.4131 11.8455 11.8455 12.9357 12.9357 13.8063 13.8063 14.0813 14.0813 14.7619 14.7619 14.8975 14.8975 15.2665 15.2665 15.5202 15.5202 15.6100 15.6100 15.7756 15.7756 16.0474 16.0474 17.3086 17.3086 17.6944 17.6944 18.6414 18.6414 19.0370 19.0370 19.3707 19.3707 20.4369 20.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4248 PWs) bands (ev): -74.5660 -74.5660 -74.5653 -74.5653 -50.7248 -50.7248 -40.2606 -40.2606 -40.2540 -40.2540 -38.5383 -38.5383 -38.5299 -38.5299 -38.5171 -38.5171 -38.5104 -38.5104 -23.6282 -23.6282 -14.9638 -14.9638 -14.9488 -14.9488 10.5006 10.5006 12.1276 12.1276 12.8170 12.8170 13.6515 13.6515 14.4745 14.4745 14.8117 14.8117 14.8949 14.8949 15.2121 15.2121 15.3221 15.3221 15.7561 15.7561 16.1293 16.1293 16.2702 16.2702 17.1786 17.1786 17.4526 17.4526 18.0781 18.0781 18.5720 18.5720 19.3235 19.3235 19.9430 19.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1745 0.1745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4240 PWs) bands (ev): -74.5660 -74.5660 -74.5650 -74.5650 -50.7248 -50.7248 -40.2610 -40.2610 -40.2536 -40.2536 -38.5398 -38.5398 -38.5302 -38.5302 -38.5164 -38.5164 -38.5091 -38.5091 -23.6283 -23.6283 -14.9658 -14.9658 -14.9481 -14.9481 10.5700 10.5700 12.2714 12.2714 12.7401 12.7401 13.4735 13.4735 14.6699 14.6699 14.8570 14.8570 14.9570 14.9570 15.0573 15.0573 15.3102 15.3102 16.0890 16.0890 16.1915 16.1915 16.3390 16.3390 17.1986 17.1986 17.3619 17.3619 17.6978 17.6978 18.4029 18.4029 19.4083 19.4083 19.6967 19.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4249 PWs) bands (ev): -74.5661 -74.5661 -74.5652 -74.5652 -50.7247 -50.7247 -40.2589 -40.2589 -40.2557 -40.2557 -38.5352 -38.5352 -38.5306 -38.5306 -38.5164 -38.5164 -38.5136 -38.5136 -23.6281 -23.6281 -14.9631 -14.9631 -14.9488 -14.9488 10.6860 10.6860 11.8377 11.8377 12.7441 12.7441 13.8857 13.8857 14.1052 14.1052 14.5865 14.5865 15.1710 15.1710 15.3035 15.3035 15.3557 15.3557 15.7095 15.7095 15.8239 15.8239 16.0513 16.0513 17.3749 17.3749 17.5565 17.5565 18.1359 18.1359 19.1893 19.1893 19.6134 19.6134 20.0857 20.0857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9846 0.9846 0.0001 0.0001 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): -74.5661 -74.5661 -74.5651 -74.5651 -50.7247 -50.7247 -40.2594 -40.2594 -40.2552 -40.2552 -38.5343 -38.5343 -38.5291 -38.5291 -38.5184 -38.5184 -38.5139 -38.5139 -23.6279 -23.6279 -14.9622 -14.9622 -14.9477 -14.9477 10.4131 10.4131 11.8455 11.8455 12.9357 12.9357 13.8063 13.8063 14.0813 14.0813 14.7619 14.7619 14.8975 14.8975 15.2665 15.2665 15.5202 15.5202 15.6100 15.6100 15.7756 15.7756 16.0474 16.0474 17.3086 17.3086 17.6944 17.6944 18.6414 18.6414 19.0370 19.0370 19.3707 19.3707 20.4369 20.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4245 PWs) bands (ev): -74.5657 -74.5657 -74.5653 -74.5653 -50.7247 -50.7247 -40.2596 -40.2596 -40.2549 -40.2549 -38.5337 -38.5337 -38.5285 -38.5285 -38.5195 -38.5195 -38.5140 -38.5140 -23.6278 -23.6278 -14.9611 -14.9611 -14.9479 -14.9479 10.2415 10.2415 12.0935 12.0935 12.9502 12.9502 13.6461 13.6461 14.0047 14.0047 14.5517 14.5517 15.1509 15.1509 15.4014 15.4014 15.4365 15.4365 15.5877 15.5877 15.8192 15.8192 15.9053 15.9053 17.2039 17.2039 17.9241 17.9241 18.7585 18.7585 18.9484 18.9484 19.5200 19.5200 20.4392 20.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4241 PWs) bands (ev): -74.5656 -74.5656 -74.5654 -74.5654 -50.7248 -50.7248 -40.2581 -40.2581 -40.2564 -40.2564 -38.5352 -38.5352 -38.5322 -38.5322 -38.5147 -38.5147 -38.5135 -38.5135 -23.6283 -23.6283 -14.9623 -14.9623 -14.9511 -14.9511 10.7699 10.7699 12.2804 12.2804 12.5354 12.5354 13.5162 13.5162 14.2714 14.2714 14.7375 14.7375 15.1063 15.1063 15.1710 15.1710 15.4144 15.4144 15.5918 15.5918 15.9357 15.9357 16.1545 16.1545 17.2798 17.2798 17.4130 17.4130 18.3941 18.3941 18.9574 18.9574 19.3041 19.3041 19.8070 19.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7953 0.7953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.4314 ev ! total energy = -707.83858526 Ry Harris-Foulkes estimate = -707.83858526 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.02791633 Ry hartree contribution = 209.98942858 Ry xc contribution = -101.60843128 Ry ewald contribution = -451.19140006 Ry smearing contrib. (-TS) = -0.00026617 Ry convergence has been achieved in 9 iterations Writing output data file TaAlCo2.save init_run : 2.16s CPU 2.23s WALL ( 1 calls) electrons : 54.62s CPU 55.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.83s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 46.78s CPU 47.58s WALL ( 9 calls) sum_band : 7.27s CPU 7.41s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.56s CPU 0.57s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 836 calls) cegterg : 44.83s CPU 45.49s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.91s WALL ( 396 calls) addusdens : 0.21s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 32.01s CPU 32.43s WALL ( 1539 calls) s_psi : 1.11s CPU 1.14s WALL ( 1539 calls) g_psi : 0.05s CPU 0.06s WALL ( 1099 calls) cdiaghg : 9.37s CPU 9.47s WALL ( 1495 calls) cegterg:over : 1.11s CPU 1.23s WALL ( 1099 calls) cegterg:upda : 1.06s CPU 1.06s WALL ( 1099 calls) cegterg:last : 0.41s CPU 0.39s WALL ( 396 calls) cdiaghg:chol : 0.58s CPU 0.55s WALL ( 1495 calls) cdiaghg:inve : 0.26s CPU 0.32s WALL ( 1495 calls) cdiaghg:para : 0.50s CPU 0.56s WALL ( 2990 calls) Called by h_psi: h_psi:vloc : 28.07s CPU 28.53s WALL ( 1539 calls) h_psi:vnl : 3.84s CPU 3.82s WALL ( 1539 calls) add_vuspsi : 2.02s CPU 1.94s WALL ( 1539 calls) General routines calbec : 2.36s CPU 2.42s WALL ( 1935 calls) fft : 0.04s CPU 0.04s WALL ( 186 calls) fftw : 31.81s CPU 32.34s WALL ( 301992 calls) Parallel routines fft_scatter : 10.46s CPU 10.70s WALL ( 302178 calls) PWSCF : 1m 0.90s CPU 1m 3.70s WALL This run was terminated on: 18:37:16 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=