Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:31 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 Ni.rel-pbe-n-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 32 21 6 718 382 65 Max 33 22 7 721 401 68 Sum 1159 769 241 25893 14067 2397 bravais-lattice index = 14 lattice parameter (alat) = 7.9493 a.u. unit-cell volume = 355.1963 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 7.949280 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Ni 10.00 58.69340 Ni( 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: 25893 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14067 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 104, 44) NL pseudopotentials 0.11 Mb ( 52, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 719) G-vector shells 0.00 Mb ( 243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 104, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.99641, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 33.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.5 secs total energy = -346.16247979 Ry Harris-Foulkes estimate = -347.04397207 Ry estimated scf accuracy < 1.03500587 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 4.4 total cpu time spent up to now is 10.7 secs total energy = -343.47881200 Ry Harris-Foulkes estimate = -350.54346756 Ry estimated scf accuracy < 41.21179517 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 3.8 total cpu time spent up to now is 14.5 secs total energy = -346.89224846 Ry Harris-Foulkes estimate = -346.92178930 Ry estimated scf accuracy < 0.14210297 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 1.2 total cpu time spent up to now is 16.5 secs total energy = -346.90365703 Ry Harris-Foulkes estimate = -346.90597221 Ry estimated scf accuracy < 0.00661041 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.5 total cpu time spent up to now is 19.9 secs total energy = -346.90584842 Ry Harris-Foulkes estimate = -346.90750850 Ry estimated scf accuracy < 0.00411414 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 22.2 secs total energy = -346.90669345 Ry Harris-Foulkes estimate = -346.90677013 Ry estimated scf accuracy < 0.00039951 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.6 total cpu time spent up to now is 24.3 secs total energy = -346.90668865 Ry Harris-Foulkes estimate = -346.90671741 Ry estimated scf accuracy < 0.00010326 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 3.1 total cpu time spent up to now is 26.8 secs total energy = -346.90670851 Ry Harris-Foulkes estimate = -346.90670881 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.5 total cpu time spent up to now is 29.9 secs total energy = -346.90670863 Ry Harris-Foulkes estimate = -346.90670894 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 32.1 secs total energy = -346.90670876 Ry Harris-Foulkes estimate = -346.90670877 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 3.8 total cpu time spent up to now is 35.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -53.1889 -53.1889 -26.0801 -26.0801 -17.3884 -17.3884 -17.3884 -17.3884 4.8245 4.8245 11.0315 11.0315 11.0315 11.0315 11.5278 11.5278 11.6563 11.6563 11.6563 11.6563 12.3170 12.3170 12.3170 12.3170 12.4706 12.4706 13.7385 13.7385 13.7385 13.7385 13.8026 13.8026 13.8026 13.8026 13.8398 13.8398 16.5506 16.5506 16.5506 16.5506 18.8848 18.8850 18.9078 18.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1774 PWs) bands (ev): -53.1887 -53.1887 -26.0806 -26.0806 -17.3932 -17.3932 -17.3890 -17.3890 5.1320 5.1320 10.9670 10.9670 10.9772 10.9772 11.4055 11.4055 11.7431 11.7431 11.8076 11.8076 12.1989 12.1989 12.2915 12.2915 12.4036 12.4036 13.3130 13.3130 13.4007 13.4007 13.4284 13.4284 14.2088 14.2088 14.2605 14.2605 16.2773 16.2773 16.3127 16.3127 18.5251 18.5251 19.5296 19.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1763 PWs) bands (ev): -53.1884 -53.1884 -26.0823 -26.0823 -17.4048 -17.4048 -17.3906 -17.3906 6.0100 6.0100 10.5256 10.5256 10.9072 10.9072 10.9507 10.9507 11.7705 11.7705 11.9455 11.9455 11.9624 11.9624 12.3501 12.3501 12.3764 12.3764 13.0085 13.0085 13.0993 13.0993 13.1506 13.1506 14.5694 14.5694 14.6742 14.6742 16.1058 16.1058 16.2285 16.2285 17.9059 17.9059 18.9474 18.9474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1748 PWs) bands (ev): -53.1881 -53.1881 -26.0837 -26.0837 -17.4139 -17.4139 -17.3919 -17.3919 7.3317 7.3317 8.9220 8.9220 10.8979 10.8979 10.9747 10.9747 11.8990 11.8990 11.9815 11.9815 11.9962 11.9962 12.4781 12.4781 12.4798 12.4798 12.7462 12.7462 12.8938 12.8938 12.9827 12.9827 14.6648 14.6648 14.8140 14.8140 16.4784 16.4784 16.7321 16.7321 16.9416 16.9416 18.3359 18.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1774 PWs) bands (ev): -53.1887 -53.1887 -26.0806 -26.0806 -17.3932 -17.3932 -17.3890 -17.3890 5.1320 5.1320 10.9670 10.9670 10.9772 10.9772 11.4055 11.4055 11.7431 11.7431 11.8076 11.8076 12.1989 12.1989 12.2915 12.2915 12.4036 12.4036 13.3130 13.3130 13.4007 13.4007 13.4284 13.4284 14.2088 14.2088 14.2605 14.2605 16.2773 16.2773 16.3127 16.3127 18.5251 18.5251 19.5332 19.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1776 PWs) bands (ev): -53.1887 -53.1887 -26.0809 -26.0809 -17.3938 -17.3938 -17.3904 -17.3904 5.2330 5.2330 10.6459 10.6459 11.1971 11.1971 11.6192 11.6192 11.7223 11.7223 11.7295 11.7295 11.8883 11.8883 12.4538 12.4538 12.5993 12.5993 13.2829 13.2829 13.4771 13.4771 13.5385 13.5385 13.7969 13.7969 14.3151 14.3151 15.9650 15.9650 16.3696 16.3696 18.9469 18.9469 19.3519 19.3519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1764 PWs) bands (ev): -53.1884 -53.1884 -26.0823 -26.0823 -17.4024 -17.4024 -17.3924 -17.3924 5.9142 5.9142 10.3020 10.3020 11.2060 11.2060 11.2672 11.2672 11.5936 11.5936 11.8484 11.8484 12.0362 12.0362 12.4035 12.4035 12.6597 12.6597 13.0425 13.0425 13.1345 13.1345 13.2561 13.2561 14.0802 14.0802 14.6919 14.6919 15.6185 15.6185 16.2062 16.2062 18.4029 18.4029 19.2216 19.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1760 PWs) bands (ev): -53.1882 -53.1882 -26.0839 -26.0839 -17.4117 -17.4117 -17.3946 -17.3946 7.0640 7.0640 9.4653 9.4653 10.6604 10.6604 11.2113 11.2113 11.6770 11.6770 11.9481 11.9481 12.1376 12.1376 12.4178 12.4178 12.6439 12.6439 12.7694 12.7694 12.9046 12.9046 13.1529 13.1529 14.4563 14.4563 14.7682 14.7682 15.8176 15.8176 16.4722 16.4722 17.0528 17.0528 18.5406 18.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1753 PWs) bands (ev): -53.1881 -53.1881 -26.0844 -26.0844 -17.4145 -17.4145 -17.3953 -17.3953 7.9665 7.9665 8.5604 8.5604 10.6838 10.6838 11.0618 11.0618 11.7342 11.7342 11.9542 11.9542 12.1266 12.1266 12.5679 12.5679 12.6564 12.6564 12.6993 12.6993 12.8348 12.8348 12.9899 12.9899 14.4878 14.4878 14.7965 14.7965 16.1694 16.1694 16.5408 16.5408 16.7607 16.7607 18.2505 18.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1758 PWs) bands (ev): -53.1882 -53.1882 -26.0834 -26.0834 -17.4089 -17.4089 -17.3939 -17.3939 6.6401 6.6401 9.9636 9.9636 10.8630 10.8630 10.9341 10.9341 11.6281 11.6281 11.9763 11.9763 12.0411 12.0411 12.3575 12.3575 12.6869 12.6869 12.8241 12.8241 12.9741 12.9741 13.1451 13.1451 14.1883 14.1883 15.1004 15.1004 15.8369 15.8369 16.4440 16.4440 17.2863 17.2863 18.6602 18.6602 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 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1759 PWs) bands (ev): -53.1885 -53.1885 -26.0816 -26.0816 -17.3994 -17.3994 -17.3909 -17.3909 5.6276 5.6276 10.7600 10.7600 10.8305 10.8305 11.4950 11.4950 11.6928 11.6928 11.8208 11.8208 12.0431 12.0431 12.1264 12.1264 12.5919 12.5919 13.1459 13.1459 13.2111 13.2111 13.2619 13.2619 13.9511 13.9511 14.8771 14.8771 15.8141 15.8141 16.3094 16.3094 18.6475 18.6475 19.2565 19.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1763 PWs) bands (ev): -53.1884 -53.1884 -26.0823 -26.0823 -17.4048 -17.4048 -17.3906 -17.3906 6.0100 6.0100 10.5256 10.5256 10.9072 10.9072 10.9507 10.9507 11.7705 11.7705 11.9455 11.9455 11.9624 11.9624 12.3501 12.3501 12.3764 12.3764 13.0085 13.0085 13.0993 13.0993 13.1506 13.1506 14.5694 14.5694 14.6742 14.6742 16.1058 16.1058 16.2285 16.2285 17.9059 17.9059 18.9474 18.9474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1764 PWs) bands (ev): -53.1884 -53.1884 -26.0823 -26.0823 -17.4024 -17.4024 -17.3924 -17.3924 5.9142 5.9142 10.3020 10.3020 11.2060 11.2060 11.2672 11.2672 11.5936 11.5936 11.8484 11.8484 12.0362 12.0362 12.4035 12.4035 12.6597 12.6597 13.0425 13.0425 13.1345 13.1345 13.2561 13.2561 14.0802 14.0802 14.6919 14.6919 15.6185 15.6185 16.2062 16.2062 18.4029 18.4029 19.2216 19.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1728 PWs) bands (ev): -53.1881 -53.1881 -26.0829 -26.0829 -17.4058 -17.4058 -17.3950 -17.3950 6.3663 6.3663 9.8603 9.8603 10.9371 10.9371 11.6321 11.6321 11.7271 11.7271 11.8755 11.8755 11.8864 11.8864 12.8756 12.8756 12.9870 12.9870 13.0121 13.0121 13.1319 13.1319 13.2601 13.2601 13.7842 13.7842 14.4548 14.4548 15.0544 15.0544 15.8959 15.8959 18.2839 18.2839 18.7703 18.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6639 0.6639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1738 PWs) bands (ev): -53.1880 -53.1880 -26.0843 -26.0843 -17.4119 -17.4119 -17.3980 -17.3980 7.2512 7.2512 9.5573 9.5573 10.4627 10.4627 11.4814 11.4814 11.7458 11.7458 11.9691 11.9691 12.1493 12.1493 12.6206 12.6206 12.7024 12.7024 12.9000 12.9000 13.1251 13.1251 13.3528 13.3528 14.1235 14.1235 14.5775 14.5775 14.8507 14.8507 15.9311 15.9311 17.1190 17.1190 17.7347 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1739 PWs) bands (ev): -53.1879 -53.1879 -26.0850 -26.0850 -17.4137 -17.4137 -17.4006 -17.4006 8.1791 8.1791 9.1500 9.1500 10.1051 10.1051 11.2823 11.2823 11.5496 11.5496 11.9393 11.9393 12.4179 12.4179 12.5166 12.5166 12.5865 12.5865 12.8457 12.8457 12.9568 12.9568 13.1247 13.1247 14.2777 14.2777 14.5912 14.5912 15.1794 15.1794 16.4496 16.4496 16.8432 16.8432 17.3532 17.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1762 PWs) bands (ev): -53.1881 -53.1881 -26.0847 -26.0847 -17.4121 -17.4121 -17.3993 -17.3993 7.6346 7.6346 9.5463 9.5463 10.2359 10.2359 11.1378 11.1378 11.4168 11.4168 11.9125 11.9125 12.4025 12.4025 12.5872 12.5872 12.6140 12.6140 12.7525 12.7525 12.9978 12.9978 13.0088 13.0088 14.1042 14.1042 14.9707 14.9707 15.8951 15.8951 16.0528 16.0528 16.7741 16.7741 17.6573 17.6573 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1758 PWs) bands (ev): -53.1882 -53.1882 -26.0834 -26.0834 -17.4089 -17.4089 -17.3939 -17.3939 6.6401 6.6401 9.9636 9.9636 10.8630 10.8630 10.9341 10.9341 11.6281 11.6281 11.9763 11.9763 12.0411 12.0411 12.3575 12.3575 12.6869 12.6869 12.8241 12.8241 12.9741 12.9741 13.1451 13.1451 14.1883 14.1883 15.1004 15.1004 15.8369 15.8369 16.4440 16.4440 17.2863 17.2863 18.6602 18.6602 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 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1748 PWs) bands (ev): -53.1881 -53.1881 -26.0837 -26.0837 -17.4139 -17.4139 -17.3919 -17.3919 7.3317 7.3317 8.9220 8.9220 10.8979 10.8979 10.9747 10.9747 11.8990 11.8990 11.9815 11.9815 11.9962 11.9962 12.4781 12.4781 12.4798 12.4798 12.7462 12.7462 12.8938 12.8938 12.9827 12.9827 14.6648 14.6648 14.8140 14.8140 16.4784 16.4784 16.7321 16.7321 16.9416 16.9416 18.3359 18.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 1760 PWs) bands (ev): -53.1882 -53.1882 -26.0839 -26.0839 -17.4117 -17.4117 -17.3946 -17.3946 7.0640 7.0640 9.4653 9.4653 10.6604 10.6604 11.2113 11.2113 11.6770 11.6770 11.9481 11.9481 12.1376 12.1376 12.4178 12.4178 12.6439 12.6439 12.7694 12.7694 12.9046 12.9046 13.1529 13.1529 14.4563 14.4563 14.7682 14.7682 15.8176 15.8176 16.4722 16.4722 17.0528 17.0528 18.5406 18.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1738 PWs) bands (ev): -53.1880 -53.1880 -26.0843 -26.0843 -17.4119 -17.4119 -17.3980 -17.3980 7.2512 7.2512 9.5573 9.5573 10.4627 10.4627 11.4814 11.4814 11.7458 11.7458 11.9691 11.9691 12.1493 12.1493 12.6206 12.6206 12.7024 12.7024 12.9000 12.9000 13.1251 13.1251 13.3528 13.3528 14.1235 14.1235 14.5775 14.5775 14.8507 14.8507 15.9311 15.9311 17.1190 17.1190 17.7347 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1748 PWs) bands (ev): -53.1880 -53.1880 -26.0852 -26.0852 -17.4157 -17.4157 -17.3992 -17.3992 7.7280 7.7280 9.4427 9.4427 10.3293 10.3293 11.1668 11.1668 12.0688 12.0688 12.0778 12.0778 12.0883 12.0883 12.5567 12.5567 12.6182 12.6182 13.3107 13.3107 13.4730 13.4730 13.7742 13.7742 13.8546 13.8546 14.3297 14.3297 14.4327 14.4327 15.4053 15.4053 16.8801 16.8801 17.2131 17.2131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1730 PWs) bands (ev): -53.1878 -53.1878 -26.0852 -26.0852 -17.4158 -17.4158 -17.4007 -17.4007 8.1015 8.1015 9.5488 9.5488 10.0954 10.0954 10.9002 10.9002 12.0052 12.0052 12.1974 12.1974 12.2426 12.2426 12.3185 12.3185 12.5620 12.5620 13.2068 13.2068 13.2258 13.2258 13.4160 13.4160 14.1784 14.1784 14.3051 14.3051 14.6971 14.6971 15.8983 15.8983 16.6313 16.6313 16.9356 16.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1739 PWs) bands (ev): -53.1879 -53.1879 -26.0850 -26.0850 -17.4137 -17.4137 -17.4006 -17.4006 8.1791 8.1791 9.1500 9.1500 10.1051 10.1051 11.2823 11.2823 11.5496 11.5496 11.9393 11.9393 12.4179 12.4179 12.5166 12.5166 12.5865 12.5865 12.8457 12.8457 12.9568 12.9568 13.1247 13.1247 14.2777 14.2777 14.5912 14.5912 15.1794 15.1794 16.4496 16.4496 16.8432 16.8432 17.3532 17.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1753 PWs) bands (ev): -53.1881 -53.1881 -26.0844 -26.0844 -17.4145 -17.4145 -17.3953 -17.3953 7.9665 7.9665 8.5604 8.5604 10.6838 10.6838 11.0618 11.0618 11.7342 11.7342 11.9542 11.9542 12.1266 12.1266 12.5679 12.5679 12.6564 12.6564 12.6993 12.6993 12.8348 12.8348 12.9899 12.9899 14.4878 14.4878 14.7965 14.7965 16.1694 16.1694 16.5408 16.5408 16.7607 16.7607 18.2505 18.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1764 PWs) bands (ev): -53.1884 -53.1884 -26.0823 -26.0823 -17.4024 -17.4024 -17.3924 -17.3924 5.9142 5.9142 10.3020 10.3020 11.2060 11.2060 11.2672 11.2672 11.5936 11.5936 11.8484 11.8484 12.0362 12.0362 12.4035 12.4035 12.6597 12.6597 13.0425 13.0425 13.1345 13.1345 13.2561 13.2561 14.0802 14.0802 14.6919 14.6919 15.6185 15.6185 16.2062 16.2062 18.4029 18.4029 19.2216 19.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1759 PWs) bands (ev): -53.1885 -53.1885 -26.0816 -26.0816 -17.3994 -17.3994 -17.3909 -17.3909 5.6276 5.6276 10.7600 10.7600 10.8305 10.8305 11.4950 11.4950 11.6928 11.6928 11.8208 11.8208 12.0431 12.0431 12.1264 12.1264 12.5919 12.5919 13.1459 13.1459 13.2111 13.2111 13.2619 13.2619 13.9511 13.9511 14.8771 14.8771 15.8141 15.8141 16.3094 16.3094 18.6475 18.6475 19.2565 19.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1742 PWs) bands (ev): -53.1881 -53.1881 -26.0835 -26.0835 -17.4083 -17.4083 -17.3959 -17.3959 6.7170 6.7170 9.8981 9.8981 10.7486 10.7486 11.2265 11.2265 11.5867 11.5867 12.0380 12.0380 12.1842 12.1842 12.2989 12.2989 12.8104 12.8104 12.8868 12.8868 13.0021 13.0021 13.2081 13.2081 14.0027 14.0027 15.1161 15.1161 15.1940 15.1940 16.2243 16.2243 17.3417 17.3417 18.3321 18.3321 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 0.0209 0.0209 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1753 PWs) bands (ev): -53.1880 -53.1880 -26.0848 -26.0848 -17.4130 -17.4130 -17.3993 -17.3993 7.8266 7.8266 9.2339 9.2339 10.3094 10.3094 11.2545 11.2545 11.4909 11.4909 12.0856 12.0856 12.1994 12.1994 12.4838 12.4838 12.6835 12.6835 12.7728 12.7728 12.9276 12.9276 13.1298 13.1298 14.2417 14.2417 14.6626 14.6626 15.7351 15.7351 16.2732 16.2732 16.6170 16.6170 17.6393 17.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1760 PWs) bands (ev): -53.1882 -53.1882 -26.0839 -26.0839 -17.4117 -17.4117 -17.3946 -17.3946 7.0640 7.0640 9.4653 9.4653 10.6604 10.6604 11.2113 11.2113 11.6770 11.6770 11.9481 11.9481 12.1376 12.1376 12.4178 12.4178 12.6439 12.6439 12.7694 12.7694 12.9046 12.9046 13.1529 13.1529 14.4563 14.4563 14.7682 14.7682 15.8176 15.8176 16.4722 16.4722 17.0528 17.0528 18.5406 18.5406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1758 PWs) bands (ev): -53.1882 -53.1882 -26.0834 -26.0834 -17.4089 -17.4089 -17.3939 -17.3939 6.6401 6.6401 9.9636 9.9636 10.8630 10.8630 10.9341 10.9341 11.6281 11.6281 11.9763 11.9763 12.0411 12.0411 12.3575 12.3575 12.6869 12.6869 12.8241 12.8241 12.9741 12.9741 13.1451 13.1451 14.1883 14.1883 15.1004 15.1004 15.8369 15.8369 16.4440 16.4440 17.2863 17.2863 18.6602 18.6602 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 0.0633 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1742 PWs) bands (ev): -53.1881 -53.1881 -26.0835 -26.0835 -17.4083 -17.4083 -17.3959 -17.3959 6.7170 6.7170 9.8981 9.8981 10.7486 10.7486 11.2265 11.2265 11.5867 11.5867 12.0380 12.0380 12.1842 12.1842 12.2989 12.2989 12.8104 12.8104 12.8868 12.8868 13.0021 13.0021 13.2081 13.2081 14.0027 14.0027 15.1161 15.1161 15.1940 15.1940 16.2243 16.2243 17.3417 17.3417 18.3321 18.3321 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 0.0209 0.0209 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1738 PWs) bands (ev): -53.1880 -53.1880 -26.0843 -26.0843 -17.4119 -17.4119 -17.3980 -17.3980 7.2512 7.2512 9.5573 9.5573 10.4627 10.4627 11.4814 11.4814 11.7458 11.7458 11.9691 11.9691 12.1493 12.1493 12.6206 12.6206 12.7024 12.7024 12.9000 12.9000 13.1251 13.1251 13.3528 13.3528 14.1235 14.1235 14.5775 14.5775 14.8507 14.8507 15.9311 15.9311 17.1190 17.1190 17.7347 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1746 PWs) bands (ev): -53.1879 -53.1879 -26.0852 -26.0852 -17.4141 -17.4141 -17.4013 -17.4013 7.9773 7.9773 9.5061 9.5061 10.1615 10.1615 11.0435 11.0435 11.8679 11.8679 12.1167 12.1167 12.1981 12.1981 12.4666 12.4666 12.5651 12.5651 12.8770 12.8770 13.1815 13.1815 13.3677 13.3677 14.0973 14.0973 14.3338 14.3338 15.1837 15.1837 16.0055 16.0055 16.5366 16.5366 17.1400 17.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1755 PWs) bands (ev): -53.1879 -53.1879 -26.0854 -26.0854 -17.4131 -17.4131 -17.4033 -17.4033 8.3054 8.3054 9.6071 9.6071 9.8379 9.8379 10.9177 10.9177 11.6980 11.6980 12.0641 12.0641 12.3624 12.3624 12.4357 12.4357 12.6004 12.6004 12.7455 12.7455 13.0229 13.0229 13.2354 13.2354 14.1618 14.1618 14.3342 14.3342 15.5642 15.5642 16.1764 16.1764 16.5957 16.5957 17.0408 17.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1753 PWs) bands (ev): -53.1880 -53.1880 -26.0848 -26.0848 -17.4130 -17.4130 -17.3993 -17.3993 7.8266 7.8266 9.2339 9.2339 10.3094 10.3094 11.2545 11.2545 11.4909 11.4909 12.0856 12.0856 12.1994 12.1994 12.4838 12.4838 12.6835 12.6835 12.7728 12.7728 12.9276 12.9276 13.1298 13.1298 14.2417 14.2417 14.6626 14.6626 15.7351 15.7351 16.2732 16.2732 16.6170 16.6170 17.6393 17.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1753 PWs) bands (ev): -53.1881 -53.1881 -26.0844 -26.0844 -17.4145 -17.4145 -17.3953 -17.3953 7.9665 7.9665 8.5604 8.5604 10.6838 10.6838 11.0618 11.0618 11.7342 11.7342 11.9542 11.9542 12.1266 12.1266 12.5679 12.5679 12.6564 12.6564 12.6993 12.6993 12.8348 12.8348 12.9899 12.9899 14.4878 14.4878 14.7965 14.7965 16.1694 16.1694 16.5408 16.5408 16.7607 16.7607 18.2505 18.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1753 PWs) bands (ev): -53.1880 -53.1880 -26.0848 -26.0848 -17.4130 -17.4130 -17.3993 -17.3993 7.8266 7.8266 9.2339 9.2339 10.3094 10.3094 11.2545 11.2545 11.4909 11.4909 12.0856 12.0856 12.1994 12.1994 12.4838 12.4838 12.6835 12.6835 12.7728 12.7728 12.9276 12.9276 13.1298 13.1298 14.2417 14.2417 14.6626 14.6626 15.7351 15.7351 16.2732 16.2732 16.6170 16.6170 17.6393 17.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1746 PWs) bands (ev): -53.1879 -53.1879 -26.0852 -26.0852 -17.4141 -17.4141 -17.4013 -17.4013 7.9773 7.9773 9.5061 9.5061 10.1615 10.1615 11.0435 11.0435 11.8679 11.8679 12.1167 12.1167 12.1981 12.1981 12.4666 12.4666 12.5651 12.5651 12.8770 12.8770 13.1815 13.1815 13.3677 13.3677 14.0973 14.0973 14.3338 14.3338 15.1837 15.1837 16.0055 16.0055 16.5366 16.5366 17.1400 17.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1730 PWs) bands (ev): -53.1878 -53.1878 -26.0852 -26.0852 -17.4158 -17.4158 -17.4007 -17.4007 8.1015 8.1015 9.5488 9.5488 10.0954 10.0954 10.9002 10.9002 12.0052 12.0052 12.1974 12.1974 12.2426 12.2426 12.3185 12.3185 12.5620 12.5620 13.2068 13.2068 13.2258 13.2258 13.4160 13.4160 14.1784 14.1784 14.3051 14.3051 14.6971 14.6971 15.8983 15.8983 16.6313 16.6313 16.9356 16.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1739 PWs) bands (ev): -53.1879 -53.1879 -26.0850 -26.0850 -17.4137 -17.4137 -17.4006 -17.4006 8.1791 8.1791 9.1500 9.1500 10.1051 10.1051 11.2823 11.2823 11.5496 11.5496 11.9393 11.9393 12.4179 12.4179 12.5166 12.5166 12.5865 12.5865 12.8457 12.8457 12.9568 12.9568 13.1247 13.1247 14.2777 14.2777 14.5912 14.5912 15.1794 15.1794 16.4496 16.4496 16.8432 16.8432 17.3532 17.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1753 PWs) bands (ev): -53.1880 -53.1880 -26.0848 -26.0848 -17.4130 -17.4130 -17.3993 -17.3993 7.8266 7.8266 9.2339 9.2339 10.3094 10.3094 11.2545 11.2545 11.4909 11.4909 12.0856 12.0856 12.1994 12.1994 12.4838 12.4838 12.6835 12.6835 12.7728 12.7728 12.9276 12.9276 13.1298 13.1298 14.2417 14.2417 14.6626 14.6626 15.7351 15.7351 16.2732 16.2732 16.6170 16.6170 17.6393 17.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1762 PWs) bands (ev): -53.1881 -53.1881 -26.0847 -26.0847 -17.4121 -17.4121 -17.3993 -17.3993 7.6346 7.6346 9.5463 9.5463 10.2359 10.2359 11.1378 11.1378 11.4168 11.4168 11.9125 11.9125 12.4025 12.4025 12.5872 12.5872 12.6140 12.6140 12.7525 12.7525 12.9978 12.9978 13.0088 13.0088 14.1042 14.1042 14.9707 14.9707 15.8951 15.8951 16.0528 16.0528 16.7741 16.7741 17.6573 17.6573 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1755 PWs) bands (ev): -53.1879 -53.1879 -26.0854 -26.0854 -17.4131 -17.4131 -17.4033 -17.4033 8.3054 8.3054 9.6071 9.6071 9.8379 9.8379 10.9177 10.9177 11.6980 11.6980 12.0641 12.0641 12.3624 12.3624 12.4357 12.4357 12.6004 12.6004 12.7455 12.7455 13.0229 13.0229 13.2354 13.2354 14.1618 14.1618 14.3342 14.3342 15.5642 15.5642 16.1764 16.1764 16.5957 16.5957 17.0408 17.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0637 ev ! total energy = -346.90670876 Ry Harris-Foulkes estimate = -346.90670877 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.58428566 Ry hartree contribution = 68.52591696 Ry xc contribution = -127.08548847 Ry ewald contribution = -226.76278090 Ry smearing contrib. (-TS) = -0.00007070 Ry convergence has been achieved in 11 iterations Writing output data file TaAlNi2.save init_run : 1.10s CPU 1.18s WALL ( 1 calls) electrons : 30.36s CPU 31.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.88s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.86s CPU 25.55s WALL ( 11 calls) sum_band : 4.80s CPU 4.87s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.69s CPU 0.69s WALL ( 12 calls) mix_rho : 0.00s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 1012 calls) cegterg : 23.97s CPU 24.33s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.16s CPU 1.96s WALL ( 484 calls) addusdens : 0.27s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 13.12s CPU 13.65s WALL ( 1911 calls) s_psi : 1.22s CPU 1.29s WALL ( 1911 calls) g_psi : 0.02s CPU 0.02s WALL ( 1383 calls) cdiaghg : 8.58s CPU 8.27s WALL ( 1867 calls) cegterg:over : 0.60s CPU 0.61s WALL ( 1383 calls) cegterg:upda : 0.41s CPU 0.41s WALL ( 1383 calls) cegterg:last : 0.17s CPU 0.19s WALL ( 501 calls) cdiaghg:chol : 0.43s CPU 0.46s WALL ( 1867 calls) cdiaghg:inve : 0.23s CPU 0.23s WALL ( 1867 calls) cdiaghg:para : 0.50s CPU 0.49s WALL ( 3734 calls) Called by h_psi: h_psi:vloc : 10.51s CPU 11.07s WALL ( 1911 calls) h_psi:vnl : 2.57s CPU 2.56s WALL ( 1911 calls) add_vuspsi : 1.43s CPU 1.48s WALL ( 1911 calls) General routines calbec : 1.50s CPU 1.42s WALL ( 2395 calls) fft : 0.04s CPU 0.06s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 11.44s CPU 12.16s WALL ( 285596 calls) interpolate : 0.01s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 5.81s CPU 6.13s WALL ( 286044 calls) PWSCF : 35.23s CPU 37.61s WALL This run was terminated on: 19:31: 8 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=