Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:58:54 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 32 9 2575 727 117 Max 76 33 10 2578 748 121 Sum 2713 1159 349 92769 26469 4279 bravais-lattice index = 14 lattice parameter (alat) = 8.4798 a.u. unit-cell volume = 431.1583 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.479767 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) Pd 18.00 106.42000 Pd( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 190, 72) NL pseudopotentials 0.20 Mb ( 95, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 190, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.99396, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.53E-04, avg # of iterations = 1.1 total cpu time spent up to now is 17.4 secs total energy = -787.82408890 Ry Harris-Foulkes estimate = -788.23873558 Ry estimated scf accuracy < 0.49249805 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 27.6 secs total energy = -786.65647475 Ry Harris-Foulkes estimate = -788.84121615 Ry estimated scf accuracy < 10.36410122 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 3.8 total cpu time spent up to now is 36.6 secs total energy = -788.12376313 Ry Harris-Foulkes estimate = -788.17620770 Ry estimated scf accuracy < 0.19654919 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 1.5 total cpu time spent up to now is 42.2 secs total energy = -788.11308854 Ry Harris-Foulkes estimate = -788.13592314 Ry estimated scf accuracy < 0.08952493 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 3.3 total cpu time spent up to now is 49.2 secs total energy = -788.12054925 Ry Harris-Foulkes estimate = -788.12221264 Ry estimated scf accuracy < 0.01025155 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 1.6 total cpu time spent up to now is 54.9 secs total energy = -788.11990201 Ry Harris-Foulkes estimate = -788.12100299 Ry estimated scf accuracy < 0.00306747 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 3.2 total cpu time spent up to now is 62.2 secs total energy = -788.12053431 Ry Harris-Foulkes estimate = -788.12055598 Ry estimated scf accuracy < 0.00016434 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -788.12052941 Ry Harris-Foulkes estimate = -788.12054666 Ry estimated scf accuracy < 0.00006285 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.7 total cpu time spent up to now is 73.8 secs total energy = -788.12053671 Ry Harris-Foulkes estimate = -788.12053696 Ry estimated scf accuracy < 0.00000127 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 3.9 total cpu time spent up to now is 83.0 secs total energy = -788.12053757 Ry Harris-Foulkes estimate = -788.12053764 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 2.3 total cpu time spent up to now is 89.1 secs total energy = -788.12053761 Ry Harris-Foulkes estimate = -788.12053760 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 3.6 total cpu time spent up to now is 98.6 secs total energy = -788.12053760 Ry Harris-Foulkes estimate = -788.12053762 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 2.9 total cpu time spent up to now is 105.6 secs total energy = -788.12053760 Ry Harris-Foulkes estimate = -788.12053760 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 2.5 total cpu time spent up to now is 112.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -68.4413 -68.4413 -68.4341 -68.4341 -37.2793 -37.2793 -37.2508 -37.2508 -33.2548 -33.2548 -32.8194 -32.8194 -32.8194 -32.8194 -32.7784 -32.7784 -32.7784 -32.7784 -12.2492 -12.2492 -11.7436 -11.7436 -11.7436 -11.7436 1.3988 1.3988 1.3988 1.3988 1.8515 1.8515 1.8576 1.8576 1.8576 1.8576 7.2977 7.2977 11.6859 11.6859 11.6859 11.6859 11.7779 11.7779 11.7779 11.7779 11.8507 11.8507 13.6356 13.6356 13.6356 13.6356 13.8837 13.8837 14.6861 14.6861 14.6861 14.6861 16.6075 16.6075 16.7834 16.7834 16.7834 16.7834 18.8598 18.8598 18.8598 18.8598 19.3415 19.3415 20.4533 20.4533 20.6360 20.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3317 PWs) bands (ev): -68.4410 -68.4410 -68.4345 -68.4345 -37.2780 -37.2780 -37.2525 -37.2525 -33.2588 -33.2588 -32.8174 -32.8174 -32.8173 -32.8173 -32.7805 -32.7805 -32.7763 -32.7763 -12.2498 -12.2498 -11.7455 -11.7455 -11.7436 -11.7436 1.3994 1.3994 1.3995 1.3995 1.8516 1.8516 1.8582 1.8582 1.8593 1.8593 7.5315 7.5315 11.6151 11.6151 11.6362 11.6362 11.7444 11.7444 11.9908 11.9908 12.0421 12.0421 13.5723 13.5723 13.6123 13.6123 13.8517 13.8517 14.3972 14.3972 14.4321 14.4321 15.8301 15.8301 16.8563 16.8563 16.9508 16.9508 18.6440 18.6440 18.6521 18.6521 19.0863 19.0863 20.8969 20.8969 21.0063 21.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3308 PWs) bands (ev): -68.4400 -68.4400 -68.4355 -68.4355 -37.2742 -37.2742 -37.2567 -37.2567 -33.2678 -33.2678 -32.8119 -32.8119 -32.8103 -32.8103 -32.7863 -32.7863 -32.7738 -32.7738 -12.2507 -12.2507 -11.7493 -11.7493 -11.7431 -11.7431 1.4007 1.4007 1.4011 1.4011 1.8521 1.8521 1.8599 1.8599 1.8632 1.8632 8.1554 8.1554 11.5157 11.5157 11.7365 11.7365 11.8530 11.8530 12.3300 12.3300 12.3700 12.3700 13.3900 13.3900 13.4306 13.4306 13.6656 13.6656 13.8000 13.8000 13.9183 13.9183 14.4226 14.4226 17.0587 17.0587 17.1093 17.1093 18.5482 18.5482 18.5622 18.5622 19.1446 19.1446 20.1676 20.1676 21.5533 21.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3296 PWs) bands (ev): -68.4385 -68.4385 -68.4369 -68.4369 -37.2688 -37.2688 -37.2626 -37.2626 -33.2749 -33.2749 -32.8038 -32.8038 -32.8015 -32.8015 -32.7946 -32.7946 -32.7750 -32.7750 -12.2514 -12.2514 -11.7522 -11.7522 -11.7428 -11.7428 1.4019 1.4019 1.4024 1.4024 1.8526 1.8526 1.8613 1.8613 1.8663 1.8663 8.8549 8.8549 11.3363 11.3363 11.9210 11.9210 12.1111 12.1111 12.6426 12.6426 12.6858 12.6858 13.0293 13.0293 13.1081 13.1081 13.2147 13.2147 13.3223 13.3223 13.4968 13.4968 13.9136 13.9136 17.0541 17.0541 17.0557 17.0557 18.7965 18.7965 18.7988 18.7988 18.9262 18.9262 19.3347 19.3347 21.7148 21.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3317 PWs) bands (ev): -68.4410 -68.4410 -68.4345 -68.4345 -37.2780 -37.2780 -37.2525 -37.2525 -33.2588 -33.2588 -32.8174 -32.8174 -32.8173 -32.8173 -32.7805 -32.7805 -32.7763 -32.7763 -12.2498 -12.2498 -11.7455 -11.7455 -11.7436 -11.7436 1.3994 1.3994 1.3995 1.3995 1.8516 1.8516 1.8582 1.8582 1.8593 1.8593 7.5315 7.5315 11.6151 11.6151 11.6362 11.6362 11.7444 11.7444 11.9908 11.9908 12.0421 12.0421 13.5723 13.5723 13.6123 13.6123 13.8517 13.8517 14.3972 14.3972 14.4321 14.4321 15.8301 15.8301 16.8563 16.8563 16.9508 16.9508 18.6440 18.6440 18.6521 18.6521 19.0863 19.0863 20.8969 20.8969 21.0063 21.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3291 PWs) bands (ev): -68.4409 -68.4409 -68.4345 -68.4345 -37.2776 -37.2776 -37.2529 -37.2529 -33.2602 -33.2602 -32.8205 -32.8205 -32.8135 -32.8135 -32.7786 -32.7786 -32.7776 -32.7776 -12.2498 -12.2498 -11.7457 -11.7457 -11.7437 -11.7437 1.3989 1.3989 1.4003 1.4003 1.8515 1.8515 1.8588 1.8588 1.8594 1.8594 7.6073 7.6073 11.3567 11.3567 11.8362 11.8362 11.8670 11.8670 11.9597 11.9597 12.0841 12.0841 13.5736 13.5736 13.5816 13.5816 13.8069 13.8069 14.1038 14.1038 14.6758 14.6758 16.2775 16.2775 16.3900 16.3900 16.8440 16.8440 18.0958 18.0958 18.7037 18.7037 19.1966 19.1966 20.9496 20.9496 21.0022 21.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.2049 0.2049 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 0.2916 ( 3294 PWs) bands (ev): -68.4401 -68.4401 -68.4353 -68.4353 -37.2749 -37.2749 -37.2560 -37.2560 -33.2674 -33.2674 -32.8187 -32.8187 -32.8067 -32.8067 -32.7827 -32.7827 -32.7744 -32.7744 -12.2506 -12.2506 -11.7485 -11.7485 -11.7437 -11.7437 1.3996 1.3996 1.4015 1.4015 1.8516 1.8516 1.8601 1.8601 1.8620 1.8620 8.0920 8.0920 11.2038 11.2038 11.9127 11.9127 12.0172 12.0172 12.2004 12.2004 12.3795 12.3795 13.2540 13.2540 13.4682 13.4682 13.6075 13.6075 13.8552 13.8552 14.3305 14.3305 15.1659 15.1659 16.3639 16.3639 17.1405 17.1405 17.9257 17.9257 18.5595 18.5595 19.3494 19.3494 20.2791 20.2791 20.8331 20.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6377 0.6377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3307 PWs) bands (ev): -68.4390 -68.4390 -68.4365 -68.4365 -37.2705 -37.2705 -37.2610 -37.2610 -33.2752 -33.2752 -32.8123 -32.8123 -32.7989 -32.7989 -32.7888 -32.7888 -32.7744 -32.7744 -12.2514 -12.2514 -11.7513 -11.7513 -11.7438 -11.7438 1.4009 1.4009 1.4023 1.4023 1.8521 1.8521 1.8612 1.8612 1.8649 1.8649 8.7542 8.7542 11.2595 11.2595 12.0395 12.0395 12.1582 12.1582 12.4747 12.4747 12.6410 12.6410 12.8640 12.8640 13.2516 13.2516 13.4142 13.4142 13.5046 13.5046 13.7205 13.7205 14.2048 14.2048 16.6745 16.6745 16.8776 16.8776 18.2658 18.2658 18.6728 18.6728 19.1043 19.1043 19.6488 19.6488 20.4617 20.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3290 PWs) bands (ev): -68.4379 -68.4379 -68.4375 -68.4375 -37.2667 -37.2667 -37.2649 -37.2649 -33.2776 -33.2776 -32.8073 -32.8073 -32.7974 -32.7974 -32.7918 -32.7918 -32.7754 -32.7754 -12.2516 -12.2516 -11.7520 -11.7520 -11.7438 -11.7438 1.4018 1.4018 1.4023 1.4023 1.8525 1.8525 1.8615 1.8615 1.8659 1.8659 9.0199 9.0199 11.4005 11.4005 11.9538 11.9538 12.1794 12.1794 12.5225 12.5225 12.7615 12.7615 12.8991 12.8991 13.1091 13.1091 13.2438 13.2438 13.3408 13.3408 13.5437 13.5437 13.9534 13.9534 16.5163 16.5163 17.0127 17.0127 18.5071 18.5071 18.7563 18.7563 18.7634 18.7634 19.8980 19.8980 20.4554 20.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3305 PWs) bands (ev): -68.4393 -68.4393 -68.4361 -68.4361 -37.2719 -37.2719 -37.2594 -37.2594 -33.2728 -33.2728 -32.8122 -32.8122 -32.8022 -32.8022 -32.7892 -32.7892 -32.7734 -32.7734 -12.2511 -12.2511 -11.7504 -11.7504 -11.7438 -11.7438 1.4007 1.4007 1.4021 1.4021 1.8522 1.8522 1.8607 1.8607 1.8643 1.8643 8.5369 8.5369 11.3825 11.3825 11.8487 11.8487 12.1426 12.1426 12.3843 12.3843 12.6509 12.6509 13.1194 13.1194 13.2117 13.2117 13.3781 13.3781 13.5452 13.5452 13.7119 13.7119 14.5845 14.5845 16.1420 16.1420 17.4662 17.4662 18.3591 18.3591 18.6279 18.6279 19.3849 19.3849 19.9513 19.9513 20.4050 20.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3305 PWs) bands (ev): -68.4404 -68.4404 -68.4350 -68.4350 -37.2759 -37.2759 -37.2548 -37.2548 -33.2645 -33.2645 -32.8171 -32.8171 -32.8111 -32.8111 -32.7831 -32.7831 -32.7744 -32.7744 -12.2503 -12.2503 -11.7475 -11.7475 -11.7437 -11.7437 1.3997 1.3997 1.4009 1.4009 1.8518 1.8518 1.8593 1.8593 1.8614 1.8614 7.8926 7.8926 11.4311 11.4311 11.6589 11.6589 12.0315 12.0315 12.0568 12.0568 12.3001 12.3001 13.4457 13.4457 13.5165 13.5165 13.7988 13.7988 13.9623 13.9623 14.0847 14.0847 15.7444 15.7444 15.7848 15.7848 17.6155 17.6155 18.1634 18.1634 18.6534 18.6534 19.3631 19.3631 20.7382 20.7382 21.1706 21.1706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3308 PWs) bands (ev): -68.4400 -68.4400 -68.4355 -68.4355 -37.2742 -37.2742 -37.2567 -37.2567 -33.2678 -33.2678 -32.8119 -32.8119 -32.8103 -32.8103 -32.7863 -32.7863 -32.7738 -32.7738 -12.2507 -12.2507 -11.7493 -11.7493 -11.7431 -11.7431 1.4007 1.4007 1.4011 1.4011 1.8521 1.8521 1.8599 1.8599 1.8632 1.8632 8.1554 8.1554 11.5157 11.5157 11.7365 11.7365 11.8530 11.8530 12.3300 12.3300 12.3700 12.3700 13.3900 13.3900 13.4306 13.4306 13.6656 13.6656 13.8000 13.8000 13.9183 13.9183 14.4226 14.4226 17.0587 17.0587 17.1093 17.1093 18.5482 18.5482 18.5622 18.5622 19.1446 19.1446 20.1676 20.1676 21.5533 21.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3294 PWs) bands (ev): -68.4401 -68.4401 -68.4353 -68.4353 -37.2749 -37.2749 -37.2560 -37.2560 -33.2674 -33.2674 -32.8187 -32.8187 -32.8067 -32.8067 -32.7827 -32.7827 -32.7744 -32.7744 -12.2506 -12.2506 -11.7485 -11.7485 -11.7437 -11.7437 1.3996 1.3996 1.4015 1.4015 1.8516 1.8516 1.8601 1.8601 1.8620 1.8620 8.0920 8.0920 11.2038 11.2038 11.9127 11.9127 12.0172 12.0172 12.2004 12.2004 12.3795 12.3795 13.2540 13.2540 13.4682 13.4682 13.6075 13.6075 13.8552 13.8552 14.3305 14.3305 15.1659 15.1659 16.3639 16.3639 17.1405 17.1405 17.9257 17.9257 18.5595 18.5595 19.3494 19.3494 20.2791 20.2791 20.8331 20.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6377 0.6377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3315 PWs) bands (ev): -68.4399 -68.4399 -68.4356 -68.4356 -37.2738 -37.2738 -37.2575 -37.2575 -33.2721 -33.2721 -32.8228 -32.8228 -32.8003 -32.8003 -32.7789 -32.7789 -32.7757 -32.7757 -12.2510 -12.2510 -11.7499 -11.7499 -11.7439 -11.7439 1.3988 1.3988 1.4020 1.4020 1.8506 1.8506 1.8609 1.8609 1.8623 1.8623 8.3889 8.3889 10.9176 10.9176 12.0605 12.0605 12.2310 12.2310 12.3669 12.3669 12.4793 12.4793 12.8229 12.8229 13.4038 13.4038 13.5189 13.5189 13.9483 13.9483 14.6556 14.6556 15.7529 15.7529 15.8580 15.8580 16.8412 16.8412 16.8643 16.8643 18.3363 18.3363 19.3487 19.3487 20.0683 20.0683 20.0782 20.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3306 PWs) bands (ev): -68.4391 -68.4391 -68.4363 -68.4363 -37.2711 -37.2711 -37.2606 -37.2606 -33.2782 -33.2782 -32.8209 -32.8209 -32.7941 -32.7941 -32.7815 -32.7815 -32.7747 -32.7747 -12.2515 -12.2515 -11.7515 -11.7515 -11.7443 -11.7443 1.3994 1.3994 1.4021 1.4021 1.8507 1.8507 1.8609 1.8609 1.8642 1.8642 8.8548 8.8548 10.9732 10.9732 12.1885 12.1885 12.2135 12.2135 12.5632 12.5632 12.6012 12.6012 12.7340 12.7340 13.2497 13.2497 13.4334 13.4334 13.8398 13.8398 14.2447 14.2447 14.9203 14.9203 16.0534 16.0534 16.3425 16.3425 17.3051 17.3051 18.3252 18.3252 19.2053 19.2053 19.4206 19.4206 19.5155 19.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8946 0.8946 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 ( 3287 PWs) bands (ev): -68.4381 -68.4381 -68.4373 -68.4373 -37.2674 -37.2674 -37.2644 -37.2644 -33.2812 -33.2812 -32.8150 -32.8150 -32.7933 -32.7933 -32.7836 -32.7836 -32.7761 -32.7761 -12.2517 -12.2517 -11.7515 -11.7515 -11.7453 -11.7453 1.4008 1.4008 1.4018 1.4018 1.8518 1.8518 1.8610 1.8610 1.8651 1.8651 9.1270 9.1270 11.4216 11.4216 11.8339 11.8339 12.3647 12.3647 12.4592 12.4592 12.6130 12.6130 13.0565 13.0565 13.1799 13.1799 13.4929 13.4929 13.6505 13.6505 13.7718 13.7718 14.0123 14.0123 15.8877 15.8877 16.5922 16.5922 17.7062 17.7062 18.6969 18.6969 18.8536 18.8536 19.2583 19.2583 19.2805 19.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3280 PWs) bands (ev): -68.4383 -68.4383 -68.4370 -68.4370 -37.2685 -37.2685 -37.2632 -37.2632 -33.2789 -33.2789 -32.8114 -32.8114 -32.7932 -32.7932 -32.7919 -32.7919 -32.7740 -32.7740 -12.2515 -12.2515 -11.7508 -11.7508 -11.7453 -11.7453 1.4011 1.4011 1.4022 1.4022 1.8524 1.8524 1.8611 1.8611 1.8650 1.8650 8.9746 8.9746 11.5254 11.5254 12.0399 12.0399 12.2018 12.2018 12.3145 12.3145 12.7601 12.7601 12.9767 12.9767 13.1712 13.1712 13.2263 13.2263 13.3766 13.3766 13.6052 13.6052 14.5338 14.5338 15.6271 15.6271 17.1282 17.1282 18.3034 18.3034 18.5452 18.5452 18.9796 18.9796 19.2638 19.2638 20.0767 20.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3305 PWs) bands (ev): -68.4393 -68.4393 -68.4361 -68.4361 -37.2719 -37.2719 -37.2594 -37.2594 -33.2728 -33.2728 -32.8122 -32.8122 -32.8022 -32.8022 -32.7892 -32.7892 -32.7734 -32.7734 -12.2511 -12.2511 -11.7504 -11.7504 -11.7438 -11.7438 1.4007 1.4007 1.4021 1.4021 1.8522 1.8522 1.8607 1.8607 1.8643 1.8643 8.5369 8.5369 11.3825 11.3825 11.8487 11.8487 12.1426 12.1426 12.3843 12.3843 12.6509 12.6509 13.1194 13.1194 13.2117 13.2117 13.3781 13.3781 13.5452 13.5452 13.7119 13.7119 14.5845 14.5845 16.1420 16.1420 17.4662 17.4662 18.3591 18.3591 18.6279 18.6279 19.3849 19.3849 19.9513 19.9513 20.4050 20.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3296 PWs) bands (ev): -68.4385 -68.4385 -68.4369 -68.4369 -37.2688 -37.2688 -37.2626 -37.2626 -33.2749 -33.2749 -32.8038 -32.8038 -32.8015 -32.8015 -32.7946 -32.7946 -32.7750 -32.7750 -12.2514 -12.2514 -11.7522 -11.7522 -11.7428 -11.7428 1.4019 1.4019 1.4024 1.4024 1.8526 1.8526 1.8613 1.8613 1.8663 1.8663 8.8549 8.8549 11.3363 11.3363 11.9210 11.9210 12.1111 12.1111 12.6426 12.6426 12.6858 12.6858 13.0293 13.0293 13.1081 13.1081 13.2147 13.2147 13.3223 13.3223 13.4968 13.4968 13.9136 13.9136 17.0541 17.0541 17.0557 17.0557 18.7965 18.7965 18.7988 18.7988 18.9262 18.9262 19.3347 19.3347 21.7148 21.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3307 PWs) bands (ev): -68.4390 -68.4390 -68.4365 -68.4365 -37.2705 -37.2705 -37.2610 -37.2610 -33.2752 -33.2752 -32.8123 -32.8123 -32.7989 -32.7989 -32.7888 -32.7888 -32.7744 -32.7744 -12.2514 -12.2514 -11.7513 -11.7513 -11.7438 -11.7438 1.4009 1.4009 1.4023 1.4023 1.8521 1.8521 1.8612 1.8612 1.8649 1.8649 8.7542 8.7542 11.2595 11.2595 12.0395 12.0395 12.1582 12.1582 12.4747 12.4747 12.6410 12.6410 12.8640 12.8640 13.2516 13.2516 13.4142 13.4142 13.5046 13.5046 13.7205 13.7205 14.2048 14.2048 16.6745 16.6745 16.8776 16.8776 18.2658 18.2658 18.6728 18.6728 19.1043 19.1043 19.6488 19.6488 20.4617 20.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3306 PWs) bands (ev): -68.4391 -68.4391 -68.4363 -68.4363 -37.2711 -37.2711 -37.2606 -37.2606 -33.2782 -33.2782 -32.8209 -32.8209 -32.7941 -32.7941 -32.7815 -32.7815 -32.7747 -32.7747 -12.2515 -12.2515 -11.7515 -11.7515 -11.7443 -11.7443 1.3994 1.3994 1.4021 1.4021 1.8507 1.8507 1.8609 1.8609 1.8642 1.8642 8.8548 8.8548 10.9732 10.9732 12.1885 12.1885 12.2135 12.2135 12.5632 12.5632 12.6012 12.6012 12.7340 12.7340 13.2497 13.2497 13.4334 13.4334 13.8398 13.8398 14.2447 14.2447 14.9203 14.9203 16.0534 16.0534 16.3425 16.3425 17.3051 17.3051 18.3252 18.3252 19.2053 19.2053 19.4206 19.4206 19.5155 19.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8946 0.8946 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 ( 3302 PWs) bands (ev): -68.4390 -68.4390 -68.4364 -68.4364 -37.2707 -37.2707 -37.2612 -37.2612 -33.2816 -33.2816 -32.8246 -32.8246 -32.7895 -32.7895 -32.7791 -32.7791 -32.7742 -32.7742 -12.2518 -12.2518 -11.7528 -11.7528 -11.7439 -11.7439 1.3986 1.3986 1.4019 1.4019 1.8496 1.8496 1.8597 1.8597 1.8654 1.8654 9.0444 9.0444 10.9457 10.9457 12.0765 12.0765 12.2384 12.2384 12.6452 12.6452 12.7875 12.7875 12.8029 12.8029 13.1663 13.1663 13.2247 13.2247 13.9904 13.9904 14.6477 14.6477 15.5484 15.5484 15.6278 15.6278 15.7880 15.7880 16.8080 16.8080 18.0215 18.0215 19.0347 19.0347 19.0480 19.0480 19.3388 19.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3298 PWs) bands (ev): -68.4387 -68.4387 -68.4368 -68.4368 -37.2694 -37.2694 -37.2626 -37.2626 -33.2830 -33.2830 -32.8221 -32.8221 -32.7894 -32.7894 -32.7783 -32.7783 -32.7763 -32.7763 -12.2519 -12.2519 -11.7526 -11.7526 -11.7446 -11.7446 1.3993 1.3993 1.4017 1.4017 1.8502 1.8502 1.8598 1.8598 1.8656 1.8656 9.1493 9.1493 11.1593 11.1593 11.9108 11.9108 12.3127 12.3127 12.4797 12.4797 12.8788 12.8788 12.9787 12.9787 13.1129 13.1129 13.4061 13.4061 13.9070 13.9070 14.2174 14.2174 14.8187 14.8187 15.6148 15.6148 16.0069 16.0069 17.1259 17.1259 18.2599 18.2599 18.8572 18.8572 18.8738 18.8738 19.2444 19.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3287 PWs) bands (ev): -68.4381 -68.4381 -68.4373 -68.4373 -37.2674 -37.2674 -37.2644 -37.2644 -33.2812 -33.2812 -32.8150 -32.8150 -32.7933 -32.7933 -32.7836 -32.7836 -32.7761 -32.7761 -12.2517 -12.2517 -11.7515 -11.7515 -11.7453 -11.7453 1.4008 1.4008 1.4018 1.4018 1.8518 1.8518 1.8610 1.8610 1.8651 1.8651 9.1270 9.1270 11.4216 11.4216 11.8339 11.8339 12.3647 12.3647 12.4592 12.4592 12.6130 12.6130 13.0565 13.0565 13.1799 13.1799 13.4929 13.4929 13.6505 13.6505 13.7718 13.7718 14.0123 14.0123 15.8877 15.8877 16.5922 16.5922 17.7062 17.7062 18.6969 18.6969 18.8536 18.8536 19.2583 19.2583 19.2805 19.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3290 PWs) bands (ev): -68.4379 -68.4379 -68.4375 -68.4375 -37.2667 -37.2667 -37.2649 -37.2649 -33.2776 -33.2776 -32.8073 -32.8073 -32.7974 -32.7974 -32.7918 -32.7918 -32.7754 -32.7754 -12.2516 -12.2516 -11.7520 -11.7520 -11.7438 -11.7438 1.4018 1.4018 1.4023 1.4023 1.8525 1.8525 1.8615 1.8615 1.8659 1.8659 9.0199 9.0199 11.4005 11.4005 11.9538 11.9538 12.1794 12.1794 12.5225 12.5225 12.7615 12.7615 12.8991 12.8991 13.1091 13.1091 13.2438 13.2438 13.3408 13.3408 13.5437 13.5437 13.9534 13.9534 16.5163 16.5163 17.0127 17.0127 18.5071 18.5071 18.7563 18.7563 18.7634 18.7634 19.8980 19.8980 20.4554 20.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3294 PWs) bands (ev): -68.4401 -68.4401 -68.4353 -68.4353 -37.2749 -37.2749 -37.2560 -37.2560 -33.2674 -33.2674 -32.8187 -32.8187 -32.8067 -32.8067 -32.7827 -32.7827 -32.7744 -32.7744 -12.2506 -12.2506 -11.7485 -11.7485 -11.7437 -11.7437 1.3996 1.3996 1.4015 1.4015 1.8516 1.8516 1.8601 1.8601 1.8620 1.8620 8.0920 8.0920 11.2038 11.2038 11.9127 11.9127 12.0172 12.0172 12.2004 12.2004 12.3795 12.3795 13.2540 13.2540 13.4682 13.4682 13.6075 13.6075 13.8552 13.8552 14.3305 14.3305 15.1659 15.1659 16.3639 16.3639 17.1405 17.1405 17.9257 17.9257 18.5595 18.5595 19.3494 19.3494 20.2791 20.2791 20.8331 20.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6377 0.6377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3305 PWs) bands (ev): -68.4404 -68.4404 -68.4350 -68.4350 -37.2759 -37.2759 -37.2548 -37.2548 -33.2645 -33.2645 -32.8171 -32.8171 -32.8111 -32.8111 -32.7831 -32.7831 -32.7744 -32.7744 -12.2503 -12.2503 -11.7475 -11.7475 -11.7437 -11.7437 1.3997 1.3997 1.4009 1.4009 1.8518 1.8518 1.8593 1.8593 1.8614 1.8614 7.8926 7.8926 11.4311 11.4311 11.6589 11.6589 12.0315 12.0315 12.0568 12.0568 12.3001 12.3001 13.4457 13.4457 13.5165 13.5165 13.7988 13.7988 13.9623 13.9623 14.0847 14.0847 15.7444 15.7444 15.7848 15.7848 17.6155 17.6155 18.1634 18.1634 18.6534 18.6534 19.3631 19.3631 20.7382 20.7382 21.1706 21.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3302 PWs) bands (ev): -68.4394 -68.4394 -68.4360 -68.4360 -37.2721 -37.2721 -37.2593 -37.2593 -33.2742 -33.2742 -32.8173 -32.8173 -32.7990 -32.7990 -32.7855 -32.7855 -32.7736 -32.7736 -12.2512 -12.2512 -11.7503 -11.7503 -11.7443 -11.7443 1.3999 1.3999 1.4022 1.4022 1.8516 1.8516 1.8611 1.8611 1.8635 1.8635 8.5838 8.5838 11.1259 11.1259 12.0570 12.0570 12.2347 12.2347 12.3835 12.3835 12.6078 12.6078 12.8537 12.8537 13.2957 13.2957 13.4743 13.4743 13.6725 13.6725 13.9635 13.9635 15.1584 15.1584 15.6306 15.6306 17.2259 17.2259 17.7922 17.7922 18.5156 18.5156 19.5480 19.5480 19.6142 19.6142 19.8152 19.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3302 PWs) bands (ev): -68.4383 -68.4383 -68.4371 -68.4371 -37.2682 -37.2682 -37.2636 -37.2636 -33.2796 -33.2796 -32.8131 -32.8131 -32.7942 -32.7942 -32.7877 -32.7877 -32.7748 -32.7748 -12.2517 -12.2517 -11.7513 -11.7513 -11.7451 -11.7451 1.4009 1.4009 1.4020 1.4020 1.8520 1.8520 1.8614 1.8614 1.8648 1.8648 9.0361 9.0361 11.3780 11.3780 11.9539 11.9539 12.2262 12.2262 12.5367 12.5367 12.7286 12.7286 12.9073 12.9073 13.1913 13.1913 13.2861 13.2861 13.5047 13.5047 13.6924 13.6924 14.3043 14.3043 15.9825 15.9825 16.6579 16.6579 18.2196 18.2196 18.5026 18.5026 18.8322 18.8322 19.4133 19.4133 19.5443 19.5443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3307 PWs) bands (ev): -68.4390 -68.4390 -68.4365 -68.4365 -37.2705 -37.2705 -37.2610 -37.2610 -33.2752 -33.2752 -32.8123 -32.8123 -32.7989 -32.7989 -32.7888 -32.7888 -32.7744 -32.7744 -12.2514 -12.2514 -11.7513 -11.7513 -11.7438 -11.7438 1.4009 1.4009 1.4023 1.4023 1.8521 1.8521 1.8612 1.8612 1.8649 1.8649 8.7542 8.7542 11.2595 11.2595 12.0395 12.0395 12.1582 12.1582 12.4747 12.4747 12.6410 12.6410 12.8640 12.8640 13.2516 13.2516 13.4142 13.4142 13.5046 13.5046 13.7205 13.7205 14.2048 14.2048 16.6745 16.6745 16.8776 16.8776 18.2658 18.2658 18.6728 18.6728 19.1043 19.1043 19.6488 19.6488 20.4617 20.4617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3305 PWs) bands (ev): -68.4393 -68.4393 -68.4361 -68.4361 -37.2719 -37.2719 -37.2594 -37.2594 -33.2728 -33.2728 -32.8122 -32.8122 -32.8022 -32.8022 -32.7892 -32.7892 -32.7734 -32.7734 -12.2511 -12.2511 -11.7504 -11.7504 -11.7438 -11.7438 1.4007 1.4007 1.4021 1.4021 1.8522 1.8522 1.8607 1.8607 1.8643 1.8643 8.5369 8.5369 11.3825 11.3825 11.8487 11.8487 12.1426 12.1426 12.3843 12.3843 12.6509 12.6509 13.1194 13.1194 13.2117 13.2117 13.3781 13.3781 13.5452 13.5452 13.7119 13.7119 14.5845 14.5845 16.1420 16.1420 17.4662 17.4662 18.3591 18.3591 18.6279 18.6279 19.3849 19.3849 19.9513 19.9513 20.4050 20.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3302 PWs) bands (ev): -68.4394 -68.4394 -68.4360 -68.4360 -37.2721 -37.2721 -37.2593 -37.2593 -33.2742 -33.2742 -32.8173 -32.8173 -32.7990 -32.7990 -32.7855 -32.7855 -32.7736 -32.7736 -12.2512 -12.2512 -11.7503 -11.7503 -11.7443 -11.7443 1.3999 1.3999 1.4022 1.4022 1.8516 1.8516 1.8611 1.8611 1.8635 1.8635 8.5838 8.5838 11.1259 11.1259 12.0570 12.0570 12.2347 12.2347 12.3835 12.3835 12.6078 12.6078 12.8537 12.8537 13.2957 13.2957 13.4743 13.4743 13.6725 13.6725 13.9635 13.9635 15.1584 15.1584 15.6306 15.6306 17.2259 17.2259 17.7922 17.7922 18.5156 18.5156 19.5480 19.5480 19.6142 19.6142 19.8152 19.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3306 PWs) bands (ev): -68.4391 -68.4391 -68.4363 -68.4363 -37.2711 -37.2711 -37.2606 -37.2606 -33.2782 -33.2782 -32.8209 -32.8209 -32.7941 -32.7941 -32.7815 -32.7815 -32.7747 -32.7747 -12.2515 -12.2515 -11.7515 -11.7515 -11.7443 -11.7443 1.3994 1.3994 1.4021 1.4021 1.8507 1.8507 1.8609 1.8609 1.8642 1.8642 8.8548 8.8548 10.9732 10.9732 12.1885 12.1885 12.2135 12.2135 12.5632 12.5632 12.6012 12.6012 12.7340 12.7340 13.2497 13.2497 13.4334 13.4334 13.8398 13.8398 14.2447 14.2447 14.9203 14.9203 16.0534 16.0534 16.3425 16.3425 17.3051 17.3051 18.3252 18.3252 19.2053 19.2053 19.4206 19.4206 19.5155 19.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8946 0.8946 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 ( 3301 PWs) bands (ev): -68.4386 -68.4386 -68.4369 -68.4369 -37.2691 -37.2691 -37.2628 -37.2628 -33.2819 -33.2819 -32.8194 -32.8194 -32.7909 -32.7909 -32.7816 -32.7816 -32.7752 -32.7752 -12.2518 -12.2518 -11.7519 -11.7519 -11.7452 -11.7452 1.3998 1.3998 1.4018 1.4018 1.8508 1.8508 1.8606 1.8606 1.8650 1.8650 9.1119 9.1119 11.1843 11.1843 11.9156 11.9156 12.2840 12.2840 12.4954 12.4954 12.8515 12.8515 12.9767 12.9767 13.1831 13.1831 13.4924 13.4924 13.7260 13.7260 13.9061 13.9061 14.9154 14.9154 15.6108 15.6108 15.9042 15.9042 17.5805 17.5805 18.3662 18.3662 18.7561 18.7561 19.0791 19.0791 19.2492 19.2492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3299 PWs) bands (ev): -68.4379 -68.4379 -68.4376 -68.4376 -37.2666 -37.2666 -37.2653 -37.2653 -33.2826 -33.2826 -32.8153 -32.8153 -32.7920 -32.7920 -32.7837 -32.7837 -32.7755 -32.7755 -12.2519 -12.2519 -11.7511 -11.7511 -11.7462 -11.7462 1.4009 1.4009 1.4014 1.4014 1.8516 1.8516 1.8612 1.8612 1.8648 1.8648 9.1823 9.1823 11.5400 11.5400 11.6675 11.6675 12.2227 12.2227 12.6327 12.6327 12.8124 12.8124 13.1216 13.1216 13.1678 13.1678 13.3415 13.3415 13.6690 13.6690 13.9718 13.9718 14.1247 14.1247 15.6255 15.6255 16.0486 16.0486 17.9766 17.9766 18.4495 18.4495 18.7728 18.7728 19.0211 19.0211 19.0398 19.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3302 PWs) bands (ev): -68.4383 -68.4383 -68.4371 -68.4371 -37.2682 -37.2682 -37.2636 -37.2636 -33.2796 -33.2796 -32.8131 -32.8131 -32.7942 -32.7942 -32.7877 -32.7877 -32.7748 -32.7748 -12.2517 -12.2517 -11.7513 -11.7513 -11.7451 -11.7451 1.4009 1.4009 1.4020 1.4020 1.8520 1.8520 1.8614 1.8614 1.8648 1.8648 9.0361 9.0361 11.3780 11.3780 11.9539 11.9539 12.2262 12.2262 12.5367 12.5367 12.7286 12.7286 12.9073 12.9073 13.1913 13.1913 13.2861 13.2861 13.5047 13.5047 13.6924 13.6924 14.3043 14.3043 15.9825 15.9825 16.6579 16.6579 18.2196 18.2196 18.5026 18.5026 18.8322 18.8322 19.4133 19.4133 19.5443 19.5443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3290 PWs) bands (ev): -68.4379 -68.4379 -68.4375 -68.4375 -37.2667 -37.2667 -37.2649 -37.2649 -33.2776 -33.2776 -32.8073 -32.8073 -32.7974 -32.7974 -32.7918 -32.7918 -32.7754 -32.7754 -12.2516 -12.2516 -11.7520 -11.7520 -11.7438 -11.7438 1.4018 1.4018 1.4023 1.4023 1.8525 1.8525 1.8615 1.8615 1.8659 1.8659 9.0199 9.0199 11.4005 11.4005 11.9538 11.9538 12.1794 12.1794 12.5225 12.5225 12.7615 12.7615 12.8991 12.8991 13.1091 13.1091 13.2438 13.2438 13.3408 13.3408 13.5437 13.5437 13.9534 13.9534 16.5163 16.5163 17.0127 17.0127 18.5071 18.5071 18.7563 18.7563 18.7634 18.7634 19.8980 19.8980 20.4554 20.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3302 PWs) bands (ev): -68.4383 -68.4383 -68.4371 -68.4371 -37.2682 -37.2682 -37.2636 -37.2636 -33.2796 -33.2796 -32.8131 -32.8131 -32.7942 -32.7942 -32.7877 -32.7877 -32.7748 -32.7748 -12.2517 -12.2517 -11.7513 -11.7513 -11.7451 -11.7451 1.4009 1.4009 1.4020 1.4020 1.8520 1.8520 1.8614 1.8614 1.8648 1.8648 9.0361 9.0361 11.3780 11.3780 11.9539 11.9539 12.2262 12.2262 12.5367 12.5367 12.7286 12.7286 12.9073 12.9073 13.1913 13.1913 13.2861 13.2861 13.5047 13.5047 13.6924 13.6924 14.3043 14.3043 15.9825 15.9825 16.6579 16.6579 18.2196 18.2196 18.5026 18.5026 18.8322 18.8322 19.4133 19.4133 19.5443 19.5443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3301 PWs) bands (ev): -68.4386 -68.4386 -68.4369 -68.4369 -37.2691 -37.2691 -37.2628 -37.2628 -33.2819 -33.2819 -32.8194 -32.8194 -32.7909 -32.7909 -32.7816 -32.7816 -32.7752 -32.7752 -12.2518 -12.2518 -11.7519 -11.7519 -11.7452 -11.7452 1.3998 1.3998 1.4018 1.4018 1.8508 1.8508 1.8606 1.8606 1.8650 1.8650 9.1119 9.1119 11.1843 11.1843 11.9156 11.9156 12.2840 12.2840 12.4954 12.4954 12.8515 12.8515 12.9767 12.9767 13.1831 13.1831 13.4924 13.4924 13.7260 13.7260 13.9061 13.9061 14.9154 14.9154 15.6108 15.6108 15.9042 15.9042 17.5805 17.5805 18.3662 18.3662 18.7561 18.7561 19.0791 19.0791 19.2492 19.2492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3298 PWs) bands (ev): -68.4387 -68.4387 -68.4368 -68.4368 -37.2694 -37.2694 -37.2626 -37.2626 -33.2830 -33.2830 -32.8221 -32.8221 -32.7894 -32.7894 -32.7783 -32.7783 -32.7763 -32.7763 -12.2519 -12.2519 -11.7526 -11.7526 -11.7446 -11.7446 1.3993 1.3993 1.4017 1.4017 1.8502 1.8502 1.8598 1.8598 1.8656 1.8656 9.1493 9.1493 11.1593 11.1593 11.9108 11.9108 12.3127 12.3127 12.4797 12.4797 12.8788 12.8788 12.9787 12.9787 13.1129 13.1129 13.4061 13.4061 13.9070 13.9070 14.2174 14.2174 14.8187 14.8187 15.6148 15.6148 16.0069 16.0069 17.1259 17.1259 18.2599 18.2599 18.8572 18.8572 18.8738 18.8738 19.2444 19.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3287 PWs) bands (ev): -68.4381 -68.4381 -68.4373 -68.4373 -37.2674 -37.2674 -37.2644 -37.2644 -33.2812 -33.2812 -32.8150 -32.8150 -32.7933 -32.7933 -32.7836 -32.7836 -32.7761 -32.7761 -12.2517 -12.2517 -11.7515 -11.7515 -11.7453 -11.7453 1.4008 1.4008 1.4018 1.4018 1.8518 1.8518 1.8610 1.8610 1.8651 1.8651 9.1270 9.1270 11.4216 11.4216 11.8339 11.8339 12.3647 12.3647 12.4592 12.4592 12.6130 12.6130 13.0565 13.0565 13.1799 13.1799 13.4929 13.4929 13.6505 13.6505 13.7718 13.7718 14.0123 14.0123 15.8877 15.8877 16.5922 16.5922 17.7062 17.7062 18.6969 18.6969 18.8536 18.8536 19.2583 19.2583 19.2805 19.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3302 PWs) bands (ev): -68.4383 -68.4383 -68.4371 -68.4371 -37.2682 -37.2682 -37.2636 -37.2636 -33.2796 -33.2796 -32.8131 -32.8131 -32.7942 -32.7942 -32.7877 -32.7877 -32.7748 -32.7748 -12.2517 -12.2517 -11.7513 -11.7513 -11.7451 -11.7451 1.4009 1.4009 1.4020 1.4020 1.8520 1.8520 1.8614 1.8614 1.8648 1.8648 9.0361 9.0361 11.3780 11.3780 11.9539 11.9539 12.2262 12.2262 12.5367 12.5367 12.7286 12.7286 12.9073 12.9073 13.1913 13.1913 13.2861 13.2861 13.5047 13.5047 13.6924 13.6924 14.3043 14.3043 15.9825 15.9825 16.6579 16.6579 18.2196 18.2196 18.5026 18.5026 18.8322 18.8322 19.4133 19.4133 19.5443 19.5443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3280 PWs) bands (ev): -68.4383 -68.4383 -68.4370 -68.4370 -37.2685 -37.2685 -37.2632 -37.2632 -33.2789 -33.2789 -32.8114 -32.8114 -32.7932 -32.7932 -32.7919 -32.7919 -32.7740 -32.7740 -12.2515 -12.2515 -11.7508 -11.7508 -11.7453 -11.7453 1.4011 1.4011 1.4022 1.4022 1.8524 1.8524 1.8611 1.8611 1.8650 1.8650 8.9746 8.9746 11.5254 11.5254 12.0399 12.0399 12.2018 12.2018 12.3145 12.3145 12.7601 12.7601 12.9767 12.9767 13.1712 13.1712 13.2263 13.2263 13.3766 13.3766 13.6052 13.6052 14.5338 14.5338 15.6271 15.6271 17.1282 17.1282 18.3034 18.3034 18.5452 18.5452 18.9796 18.9796 19.2638 19.2638 20.0767 20.0767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3299 PWs) bands (ev): -68.4379 -68.4379 -68.4376 -68.4376 -37.2666 -37.2666 -37.2653 -37.2653 -33.2826 -33.2826 -32.8153 -32.8153 -32.7920 -32.7920 -32.7837 -32.7837 -32.7755 -32.7755 -12.2519 -12.2519 -11.7511 -11.7511 -11.7462 -11.7462 1.4009 1.4009 1.4014 1.4014 1.8516 1.8516 1.8612 1.8612 1.8648 1.8648 9.1823 9.1823 11.5400 11.5400 11.6675 11.6675 12.2227 12.2227 12.6327 12.6327 12.8124 12.8124 13.1216 13.1216 13.1678 13.1678 13.3415 13.3415 13.6690 13.6690 13.9718 13.9718 14.1247 14.1247 15.6255 15.6255 16.0486 16.0486 17.9766 17.9766 18.4495 18.4495 18.7728 18.7728 19.0211 19.0211 19.0398 19.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.3716 ev ! total energy = -788.12053760 Ry Harris-Foulkes estimate = -788.12053760 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -294.70585300 Ry hartree contribution = 188.53423445 Ry xc contribution = -122.90572873 Ry ewald contribution = -559.04303352 Ry smearing contrib. (-TS) = -0.00015680 Ry convergence has been achieved in 14 iterations Writing output data file ScGaPd2.save init_run : 2.38s CPU 2.48s WALL ( 1 calls) electrons : 105.08s CPU 106.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.05s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 86.76s CPU 88.14s WALL ( 15 calls) sum_band : 16.61s CPU 16.81s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 1.63s CPU 1.65s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 1364 calls) cegterg : 84.26s CPU 85.35s WALL ( 660 calls) Called by sum_band: sum_band:bec : 3.00s CPU 2.98s WALL ( 660 calls) addusdens : 1.44s CPU 1.45s WALL ( 15 calls) Called by *egterg: h_psi : 56.83s CPU 57.67s WALL ( 2482 calls) s_psi : 3.24s CPU 3.29s WALL ( 2482 calls) g_psi : 0.08s CPU 0.08s WALL ( 1778 calls) cdiaghg : 19.61s CPU 19.94s WALL ( 2394 calls) cegterg:over : 2.30s CPU 2.19s WALL ( 1778 calls) cegterg:upda : 1.56s CPU 1.59s WALL ( 1778 calls) cegterg:last : 0.64s CPU 0.66s WALL ( 660 calls) cdiaghg:chol : 1.16s CPU 1.15s WALL ( 2394 calls) cdiaghg:inve : 0.71s CPU 0.75s WALL ( 2394 calls) cdiaghg:para : 1.28s CPU 1.31s WALL ( 4788 calls) Called by h_psi: h_psi:vloc : 50.42s CPU 51.14s WALL ( 2482 calls) h_psi:vnl : 6.30s CPU 6.41s WALL ( 2482 calls) add_vuspsi : 3.39s CPU 3.45s WALL ( 2482 calls) General routines calbec : 3.87s CPU 3.94s WALL ( 3142 calls) fft : 0.16s CPU 0.17s WALL ( 459 calls) ffts : 0.04s CPU 0.03s WALL ( 120 calls) fftw : 56.33s CPU 57.35s WALL ( 571756 calls) interpolate : 0.08s CPU 0.07s WALL ( 120 calls) Parallel routines fft_scatter : 17.87s CPU 18.25s WALL ( 572335 calls) PWSCF : 1m52.46s CPU 1m56.11s WALL This run was terminated on: 19: 0:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=