Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47:19 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 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 78 34 10 2756 783 123 Max 79 35 11 2759 797 126 Sum 2839 1237 361 99293 28475 4477 bravais-lattice index = 14 lattice parameter (alat) = 8.6802 a.u. unit-cell volume = 462.4604 (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)= 8.680202 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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. # 3 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Pd 18.00 106.42000 Pd( 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: 99293 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 28475 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 200, 72) NL pseudopotentials 0.21 Mb ( 100, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2759) G-vector shells 0.00 Mb ( 621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 200, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.99374, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 63.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 12.7 secs total energy = -756.86325048 Ry Harris-Foulkes estimate = -757.40606827 Ry estimated scf accuracy < 0.64032305 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.2 total cpu time spent up to now is 23.7 secs total energy = -755.23619989 Ry Harris-Foulkes estimate = -758.33615657 Ry estimated scf accuracy < 15.73277065 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.6 total cpu time spent up to now is 32.7 secs total energy = -757.27384681 Ry Harris-Foulkes estimate = -757.35024862 Ry estimated scf accuracy < 0.26322064 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 1.6 total cpu time spent up to now is 38.6 secs total energy = -757.25620974 Ry Harris-Foulkes estimate = -757.29049145 Ry estimated scf accuracy < 0.13107363 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 3.5 total cpu time spent up to now is 46.0 secs total energy = -757.26754381 Ry Harris-Foulkes estimate = -757.27009192 Ry estimated scf accuracy < 0.01410453 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 1.8 total cpu time spent up to now is 51.9 secs total energy = -757.26719810 Ry Harris-Foulkes estimate = -757.26830145 Ry estimated scf accuracy < 0.00329520 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 3.5 total cpu time spent up to now is 59.6 secs total energy = -757.26782101 Ry Harris-Foulkes estimate = -757.26782591 Ry estimated scf accuracy < 0.00003453 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 68.6 secs total energy = -757.26783261 Ry Harris-Foulkes estimate = -757.26783438 Ry estimated scf accuracy < 0.00002039 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 74.1 secs total energy = -757.26782831 Ry Harris-Foulkes estimate = -757.26783293 Ry estimated scf accuracy < 0.00001167 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.6 total cpu time spent up to now is 80.9 secs total energy = -757.26783082 Ry Harris-Foulkes estimate = -757.26783110 Ry estimated scf accuracy < 0.00000090 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.2 total cpu time spent up to now is 87.0 secs total energy = -757.26783094 Ry Harris-Foulkes estimate = -757.26783094 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 3.9 total cpu time spent up to now is 96.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -68.1200 -68.1200 -68.1149 -68.1149 -36.9572 -36.9572 -36.9357 -36.9357 -33.1867 -33.1867 -32.4968 -32.4968 -32.4968 -32.4968 -32.4654 -32.4654 -32.4654 -32.4654 -12.1652 -12.1652 -11.6587 -11.6587 -11.6587 -11.6587 1.7538 1.7538 1.7538 1.7538 2.5835 2.5835 2.5979 2.5979 2.5979 2.5979 7.8532 7.8532 12.1039 12.1039 12.1039 12.1039 12.2220 12.2220 12.3039 12.3039 12.3039 12.3039 13.9009 13.9009 13.9009 13.9009 14.1448 14.1448 14.8543 14.8543 14.8543 14.8543 16.9164 16.9164 17.0490 17.0490 17.0490 17.0490 18.8916 18.8916 18.8916 18.8916 20.7699 20.7699 20.8438 20.8438 21.3419 21.3420 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 ( 3569 PWs) bands (ev): -68.1197 -68.1197 -68.1152 -68.1152 -36.9562 -36.9562 -36.9369 -36.9369 -33.1882 -33.1882 -32.4953 -32.4953 -32.4953 -32.4953 -32.4669 -32.4669 -32.4652 -32.4652 -12.1658 -12.1658 -11.6602 -11.6602 -11.6588 -11.6588 1.7552 1.7552 1.7553 1.7553 2.5841 2.5841 2.5993 2.5993 2.6022 2.6022 8.0908 8.0908 12.0506 12.0506 12.0877 12.0877 12.1730 12.1730 12.4601 12.4601 12.4853 12.4853 13.8417 13.8417 13.8720 13.8720 14.1050 14.1050 14.6209 14.6209 14.6479 14.6479 16.1649 16.1649 17.0924 17.0924 17.1801 17.1801 18.7096 18.7096 18.7114 18.7114 20.0852 20.0852 21.3096 21.3096 21.6160 21.6160 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 ( 3548 PWs) bands (ev): -68.1190 -68.1190 -68.1158 -68.1158 -36.9533 -36.9533 -36.9401 -36.9401 -33.1916 -33.1916 -32.4910 -32.4910 -32.4903 -32.4903 -32.4714 -32.4714 -32.4665 -32.4665 -12.1667 -12.1667 -11.6633 -11.6633 -11.6588 -11.6588 1.7587 1.7587 1.7590 1.7590 2.5859 2.5859 2.6029 2.6029 2.6125 2.6125 8.7422 8.7422 11.9302 11.9302 12.1828 12.1828 12.2760 12.2760 12.7448 12.7448 12.7687 12.7687 13.6710 13.6710 13.7050 13.7050 13.9206 13.9206 14.1129 14.1129 14.2111 14.2111 14.7666 14.7666 17.2291 17.2291 17.3087 17.3087 18.5903 18.5903 18.6045 18.6045 19.6817 19.6817 20.4604 20.4604 21.8540 21.8540 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 ( 3543 PWs) bands (ev): -68.1180 -68.1180 -68.1169 -68.1169 -36.9492 -36.9492 -36.9445 -36.9445 -33.1944 -33.1944 -32.4848 -32.4848 -32.4834 -32.4834 -32.4777 -32.4777 -32.4703 -32.4703 -12.1675 -12.1675 -11.6657 -11.6657 -11.6589 -11.6589 1.7615 1.7615 1.7619 1.7619 2.5876 2.5876 2.6059 2.6059 2.6207 2.6207 9.5282 9.5282 11.6448 11.6448 12.3504 12.3504 12.5145 12.5145 12.9737 12.9737 13.0462 13.0462 13.3617 13.3617 13.4148 13.4148 13.5367 13.5367 13.6557 13.6557 13.8439 13.8439 14.2261 14.2261 17.2004 17.2004 17.2468 17.2468 18.7765 18.7765 18.7782 18.7782 18.9396 18.9396 20.1162 20.1162 21.7062 21.7062 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 ( 3569 PWs) bands (ev): -68.1197 -68.1197 -68.1152 -68.1152 -36.9562 -36.9562 -36.9369 -36.9369 -33.1882 -33.1882 -32.4953 -32.4953 -32.4953 -32.4953 -32.4669 -32.4669 -32.4652 -32.4652 -12.1658 -12.1658 -11.6602 -11.6602 -11.6588 -11.6588 1.7552 1.7552 1.7553 1.7553 2.5841 2.5841 2.5993 2.5993 2.6022 2.6022 8.0908 8.0908 12.0506 12.0506 12.0877 12.0877 12.1730 12.1730 12.4601 12.4601 12.4853 12.4853 13.8417 13.8417 13.8720 13.8720 14.1050 14.1050 14.6209 14.6209 14.6479 14.6479 16.1649 16.1649 17.0924 17.0924 17.1801 17.1801 18.7096 18.7096 18.7114 18.7114 20.0852 20.0852 21.3096 21.3096 21.6160 21.6160 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 ( 3551 PWs) bands (ev): -68.1197 -68.1197 -68.1152 -68.1152 -36.9559 -36.9559 -36.9372 -36.9372 -33.1887 -33.1887 -32.4976 -32.4976 -32.4923 -32.4923 -32.4676 -32.4676 -32.4647 -32.4647 -12.1659 -12.1659 -11.6605 -11.6605 -11.6589 -11.6589 1.7540 1.7540 1.7571 1.7571 2.5837 2.5837 2.6013 2.6013 2.6022 2.6022 8.1682 8.1682 11.8144 11.8144 12.2544 12.2544 12.3440 12.3440 12.3617 12.3617 12.5509 12.5509 13.8386 13.8386 13.8438 13.8438 14.0678 14.0678 14.3788 14.3788 14.8446 14.8446 16.5967 16.5967 16.6627 16.6627 17.0354 17.0354 18.3617 18.3617 18.7631 18.7631 19.9922 19.9922 21.2002 21.2002 21.3472 21.3472 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 0.7901 0.7901 0.0287 0.0287 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 ( 3544 PWs) bands (ev): -68.1191 -68.1191 -68.1157 -68.1157 -36.9539 -36.9539 -36.9396 -36.9396 -33.1915 -33.1915 -32.4963 -32.4963 -32.4871 -32.4871 -32.4710 -32.4710 -32.4649 -32.4649 -12.1666 -12.1666 -11.6627 -11.6627 -11.6591 -11.6591 1.7556 1.7556 1.7602 1.7602 2.5844 2.5844 2.6040 2.6040 2.6094 2.6094 8.6746 8.6746 11.6638 11.6638 12.3552 12.3552 12.4245 12.4245 12.6042 12.6042 12.7971 12.7971 13.5799 13.5799 13.7391 13.7391 13.8905 13.8905 14.1247 14.1247 14.5584 14.5584 15.4792 15.4792 16.6076 16.6076 17.3433 17.3433 18.0785 18.0785 18.6301 18.6301 19.9500 19.9500 20.2958 20.2958 20.8804 20.8804 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 0.6290 0.6290 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 ( 3549 PWs) bands (ev): -68.1183 -68.1183 -68.1166 -68.1166 -36.9504 -36.9504 -36.9433 -36.9433 -33.1945 -33.1945 -32.4916 -32.4916 -32.4811 -32.4811 -32.4757 -32.4757 -32.4677 -32.4677 -12.1674 -12.1674 -11.6649 -11.6649 -11.6594 -11.6594 1.7590 1.7590 1.7621 1.7621 2.5864 2.5864 2.6062 2.6062 2.6170 2.6170 9.4113 9.4113 11.6549 11.6549 12.4351 12.4351 12.5555 12.5555 12.8404 12.8404 13.0085 13.0085 13.2322 13.2322 13.5527 13.5527 13.7294 13.7294 13.8041 13.8041 14.0144 14.0144 14.4906 14.4906 16.8650 16.8650 17.0830 17.0830 18.3502 18.3502 18.6972 18.6972 19.0932 19.0932 20.0914 20.0914 20.5050 20.5050 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 ( 3542 PWs) bands (ev): -68.1176 -68.1176 -68.1173 -68.1173 -36.9476 -36.9476 -36.9463 -36.9463 -33.1954 -33.1954 -32.4874 -32.4874 -32.4815 -32.4815 -32.4758 -32.4758 -32.4703 -32.4703 -12.1676 -12.1676 -11.6656 -11.6656 -11.6596 -11.6596 1.7612 1.7612 1.7619 1.7619 2.5877 2.5877 2.6067 2.6067 2.6196 2.6196 9.7360 9.7360 11.7016 11.7016 12.3698 12.3698 12.5769 12.5769 12.8641 12.8641 13.1016 13.1016 13.2309 13.2309 13.4271 13.4271 13.5746 13.5746 13.6634 13.6634 13.8727 13.8727 14.2597 14.2597 16.7144 16.7144 17.1786 17.1786 18.5753 18.5753 18.7527 18.7527 18.7911 18.7911 20.1259 20.1259 20.5874 20.5874 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 0.0007 0.0007 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 ( 3541 PWs) bands (ev): -68.1185 -68.1185 -68.1163 -68.1163 -36.9516 -36.9516 -36.9421 -36.9421 -33.1935 -33.1935 -32.4918 -32.4918 -32.4836 -32.4836 -32.4751 -32.4751 -32.4665 -32.4665 -12.1672 -12.1672 -11.6642 -11.6642 -11.6595 -11.6595 1.7586 1.7586 1.7615 1.7615 2.5867 2.5867 2.6050 2.6050 2.6154 2.6154 9.1623 9.1623 11.8009 11.8009 12.2750 12.2750 12.5355 12.5355 12.7604 12.7604 13.0177 13.0177 13.4417 13.4417 13.5138 13.5138 13.7194 13.7194 13.8470 13.8470 13.9961 13.9961 14.8842 14.8842 16.3575 16.3575 17.6173 17.6173 18.4152 18.4152 18.6921 18.6921 19.3995 19.3995 20.3495 20.3495 20.7149 20.7149 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 ( 3551 PWs) bands (ev): -68.1193 -68.1193 -68.1156 -68.1156 -36.9546 -36.9546 -36.9387 -36.9387 -33.1903 -33.1903 -32.4953 -32.4953 -32.4904 -32.4904 -32.4698 -32.4698 -32.4651 -32.4651 -12.1664 -12.1664 -11.6618 -11.6618 -11.6591 -11.6591 1.7559 1.7559 1.7586 1.7586 2.5849 2.5849 2.6018 2.6018 2.6077 2.6077 8.4644 8.4644 11.8825 11.8825 12.0998 12.0998 12.4431 12.4431 12.4935 12.4935 12.7238 12.7238 13.7246 13.7246 13.7825 13.7825 14.0365 14.0365 14.2551 14.2551 14.3684 14.3684 16.0054 16.0054 16.1070 16.1070 17.7579 17.7579 18.2793 18.2793 18.7072 18.7072 20.1206 20.1206 20.8394 20.8394 21.3222 21.3222 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 ( 3548 PWs) bands (ev): -68.1190 -68.1190 -68.1158 -68.1158 -36.9533 -36.9533 -36.9401 -36.9401 -33.1916 -33.1916 -32.4910 -32.4910 -32.4903 -32.4903 -32.4714 -32.4714 -32.4665 -32.4665 -12.1667 -12.1667 -11.6633 -11.6633 -11.6588 -11.6588 1.7587 1.7587 1.7590 1.7590 2.5859 2.5859 2.6029 2.6029 2.6125 2.6125 8.7422 8.7422 11.9302 11.9302 12.1828 12.1828 12.2760 12.2760 12.7448 12.7448 12.7687 12.7687 13.6710 13.6710 13.7050 13.7050 13.9206 13.9206 14.1129 14.1129 14.2111 14.2111 14.7666 14.7666 17.2291 17.2291 17.3087 17.3087 18.5903 18.5903 18.6045 18.6045 19.6817 19.6817 20.4604 20.4604 21.8540 21.8540 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 ( 3544 PWs) bands (ev): -68.1191 -68.1191 -68.1157 -68.1157 -36.9539 -36.9539 -36.9396 -36.9396 -33.1915 -33.1915 -32.4963 -32.4963 -32.4871 -32.4871 -32.4710 -32.4710 -32.4649 -32.4649 -12.1666 -12.1666 -11.6627 -11.6627 -11.6591 -11.6591 1.7556 1.7556 1.7602 1.7602 2.5844 2.5844 2.6040 2.6040 2.6094 2.6094 8.6746 8.6746 11.6638 11.6638 12.3552 12.3552 12.4245 12.4245 12.6042 12.6042 12.7971 12.7971 13.5799 13.5799 13.7391 13.7391 13.8905 13.8905 14.1247 14.1247 14.5584 14.5584 15.4792 15.4792 16.6076 16.6076 17.3433 17.3433 18.0785 18.0785 18.6301 18.6301 19.9500 19.9500 20.2958 20.2958 20.8804 20.8804 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 0.6290 0.6290 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 ( 3543 PWs) bands (ev): -68.1189 -68.1189 -68.1159 -68.1159 -36.9530 -36.9530 -36.9406 -36.9406 -33.1933 -33.1933 -32.4992 -32.4992 -32.4822 -32.4822 -32.4725 -32.4725 -32.4634 -32.4634 -12.1669 -12.1669 -11.6637 -11.6637 -11.6592 -11.6592 1.7540 1.7540 1.7617 1.7617 2.5820 2.5820 2.6059 2.6059 2.6113 2.6113 8.9961 8.9961 11.3835 11.3835 12.4905 12.4905 12.6399 12.6399 12.7451 12.7451 12.8925 12.8925 13.2327 13.2327 13.6808 13.6808 13.7951 13.7951 14.1842 14.1842 14.8267 14.8267 16.0666 16.0666 16.1047 16.1047 16.9875 16.9875 17.1153 17.1153 18.4636 18.4636 19.7324 19.7324 20.0536 20.0536 20.0675 20.0675 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 ( 3533 PWs) bands (ev): -68.1184 -68.1184 -68.1164 -68.1164 -36.9509 -36.9509 -36.9429 -36.9429 -33.1956 -33.1956 -32.4978 -32.4978 -32.4780 -32.4780 -32.4747 -32.4747 -32.4642 -32.4642 -12.1674 -12.1674 -11.6650 -11.6650 -11.6597 -11.6597 1.7554 1.7554 1.7622 1.7622 2.5825 2.5825 2.6058 2.6058 2.6163 2.6163 9.5374 9.5374 11.3895 11.3895 12.5896 12.5896 12.6303 12.6303 12.9409 12.9409 12.9862 12.9862 13.1313 13.1313 13.5535 13.5535 13.7363 13.7363 14.0840 14.0840 14.4658 14.4658 15.1692 15.1692 16.2696 16.2696 16.5212 16.5212 17.4376 17.4376 18.4508 18.4508 19.2003 19.2003 19.5293 19.5293 19.5996 19.5996 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 0.9990 0.9990 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 ( 3543 PWs) bands (ev): -68.1177 -68.1177 -68.1171 -68.1171 -36.9482 -36.9482 -36.9459 -36.9459 -33.1968 -33.1968 -32.4933 -32.4933 -32.4810 -32.4810 -32.4708 -32.4708 -32.4685 -32.4685 -12.1677 -12.1677 -11.6651 -11.6651 -11.6606 -11.6606 1.7587 1.7587 1.7614 1.7614 2.5855 2.5855 2.6062 2.6062 2.6178 2.6178 9.8802 9.8802 11.7767 11.7767 12.2614 12.2614 12.7326 12.7326 12.8195 12.8195 12.9797 12.9797 13.3802 13.3802 13.5155 13.5155 13.7848 13.7848 13.9178 13.9178 14.0748 14.0748 14.2986 14.2986 16.0293 16.0293 16.7648 16.7648 17.8437 17.8437 18.7371 18.7371 18.8827 18.8827 19.3325 19.3325 19.3611 19.3611 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 ( 3535 PWs) bands (ev): -68.1179 -68.1179 -68.1169 -68.1169 -36.9489 -36.9489 -36.9450 -36.9450 -33.1959 -33.1959 -32.4908 -32.4908 -32.4806 -32.4806 -32.4758 -32.4758 -32.4673 -32.4673 -12.1676 -12.1676 -11.6646 -11.6646 -11.6606 -11.6606 1.7597 1.7597 1.7616 1.7616 2.5873 2.5873 2.6065 2.6065 2.6169 2.6169 9.6826 9.6826 11.9315 11.9315 12.4143 12.4143 12.5767 12.5767 12.6836 12.6836 13.0979 13.0979 13.2796 13.2796 13.5028 13.5028 13.5450 13.5450 13.7068 13.7068 13.9086 13.9086 14.8775 14.8775 15.7480 15.7480 17.2839 17.2839 18.4108 18.4108 18.5922 18.5922 19.0435 19.0435 19.2894 19.2894 20.1224 20.1224 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 ( 3541 PWs) bands (ev): -68.1185 -68.1185 -68.1163 -68.1163 -36.9516 -36.9516 -36.9421 -36.9421 -33.1935 -33.1935 -32.4918 -32.4918 -32.4836 -32.4836 -32.4751 -32.4751 -32.4665 -32.4665 -12.1672 -12.1672 -11.6642 -11.6642 -11.6595 -11.6595 1.7586 1.7586 1.7615 1.7615 2.5867 2.5867 2.6050 2.6050 2.6154 2.6154 9.1623 9.1623 11.8009 11.8009 12.2750 12.2750 12.5355 12.5355 12.7604 12.7604 13.0177 13.0177 13.4417 13.4417 13.5138 13.5138 13.7194 13.7194 13.8470 13.8470 13.9961 13.9961 14.8842 14.8842 16.3575 16.3575 17.6173 17.6173 18.4152 18.4152 18.6921 18.6921 19.3995 19.3995 20.3495 20.3495 20.7149 20.7149 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 ( 3543 PWs) bands (ev): -68.1180 -68.1180 -68.1169 -68.1169 -36.9492 -36.9492 -36.9445 -36.9445 -33.1944 -33.1944 -32.4848 -32.4848 -32.4834 -32.4834 -32.4777 -32.4777 -32.4703 -32.4703 -12.1675 -12.1675 -11.6657 -11.6657 -11.6589 -11.6589 1.7615 1.7615 1.7619 1.7619 2.5876 2.5876 2.6059 2.6059 2.6207 2.6207 9.5282 9.5282 11.6448 11.6448 12.3504 12.3504 12.5145 12.5145 12.9737 12.9737 13.0462 13.0462 13.3617 13.3617 13.4148 13.4148 13.5367 13.5367 13.6557 13.6557 13.8439 13.8439 14.2261 14.2261 17.2004 17.2004 17.2468 17.2468 18.7765 18.7765 18.7782 18.7782 18.9396 18.9396 20.1162 20.1162 21.7062 21.7062 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 ( 3549 PWs) bands (ev): -68.1183 -68.1183 -68.1166 -68.1166 -36.9504 -36.9504 -36.9433 -36.9433 -33.1945 -33.1945 -32.4916 -32.4916 -32.4811 -32.4811 -32.4757 -32.4757 -32.4677 -32.4677 -12.1674 -12.1674 -11.6649 -11.6649 -11.6594 -11.6594 1.7590 1.7590 1.7621 1.7621 2.5864 2.5864 2.6062 2.6062 2.6170 2.6170 9.4113 9.4113 11.6549 11.6549 12.4351 12.4351 12.5555 12.5555 12.8404 12.8404 13.0085 13.0085 13.2322 13.2322 13.5527 13.5527 13.7294 13.7294 13.8041 13.8041 14.0144 14.0144 14.4906 14.4906 16.8650 16.8650 17.0830 17.0830 18.3502 18.3502 18.6972 18.6972 19.0932 19.0932 20.0914 20.0914 20.5050 20.5050 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 ( 3533 PWs) bands (ev): -68.1184 -68.1184 -68.1164 -68.1164 -36.9509 -36.9509 -36.9429 -36.9429 -33.1956 -33.1956 -32.4978 -32.4978 -32.4780 -32.4780 -32.4747 -32.4747 -32.4642 -32.4642 -12.1674 -12.1674 -11.6650 -11.6650 -11.6597 -11.6597 1.7554 1.7554 1.7622 1.7622 2.5825 2.5825 2.6058 2.6058 2.6163 2.6163 9.5374 9.5374 11.3895 11.3895 12.5896 12.5896 12.6303 12.6303 12.9409 12.9409 12.9862 12.9862 13.1313 13.1313 13.5535 13.5535 13.7363 13.7363 14.0840 14.0840 14.4658 14.4658 15.1692 15.1692 16.2696 16.2696 16.5212 16.5212 17.4376 17.4376 18.4508 18.4508 19.2003 19.2003 19.5293 19.5293 19.5996 19.5996 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 0.9990 0.9990 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 ( 3523 PWs) bands (ev): -68.1183 -68.1183 -68.1164 -68.1164 -36.9506 -36.9506 -36.9434 -36.9434 -33.1969 -33.1969 -32.5005 -32.5005 -32.4764 -32.4764 -32.4740 -32.4740 -32.4623 -32.4623 -12.1675 -12.1675 -11.6658 -11.6658 -11.6594 -11.6594 1.7535 1.7535 1.7620 1.7620 2.5797 2.5797 2.6030 2.6030 2.6200 2.6200 9.7884 9.7884 11.3140 11.3140 12.5653 12.5653 12.6084 12.6084 13.0504 13.0504 13.1468 13.1468 13.1848 13.1848 13.5031 13.5031 13.5448 13.5448 14.1949 14.1949 14.8200 14.8200 15.8119 15.8119 15.8205 15.8205 15.9006 15.9006 16.9130 16.9130 18.2112 18.2112 19.0529 19.0529 19.0674 19.0674 19.4354 19.4354 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 ( 3532 PWs) bands (ev): -68.1181 -68.1181 -68.1167 -68.1167 -36.9496 -36.9496 -36.9445 -36.9445 -33.1975 -33.1975 -32.4986 -32.4986 -32.4787 -32.4787 -32.4715 -32.4715 -32.4639 -32.4639 -12.1677 -12.1677 -11.6657 -11.6657 -11.6600 -11.6600 1.7551 1.7551 1.7616 1.7616 2.5813 2.5813 2.6033 2.6033 2.6202 2.6202 9.9244 9.9244 11.5044 11.5044 12.3861 12.3861 12.6733 12.6733 12.8709 12.8709 13.2123 13.2123 13.3582 13.3582 13.4738 13.4738 13.7405 13.7405 14.1449 14.1449 14.4267 14.4267 15.0263 15.0263 15.7099 15.7099 16.1897 16.1897 17.2640 17.2640 18.4284 18.4284 18.8861 18.8861 18.9007 18.9007 19.3106 19.3106 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 ( 3543 PWs) bands (ev): -68.1177 -68.1177 -68.1171 -68.1171 -36.9482 -36.9482 -36.9459 -36.9459 -33.1968 -33.1968 -32.4933 -32.4933 -32.4810 -32.4810 -32.4708 -32.4708 -32.4685 -32.4685 -12.1677 -12.1677 -11.6651 -11.6651 -11.6606 -11.6606 1.7587 1.7587 1.7614 1.7614 2.5855 2.5855 2.6062 2.6062 2.6178 2.6178 9.8802 9.8802 11.7767 11.7767 12.2614 12.2614 12.7326 12.7326 12.8195 12.8195 12.9797 12.9797 13.3802 13.3802 13.5155 13.5155 13.7848 13.7848 13.9178 13.9178 14.0748 14.0748 14.2986 14.2986 16.0293 16.0293 16.7648 16.7648 17.8437 17.8437 18.7371 18.7371 18.8827 18.8827 19.3325 19.3325 19.3611 19.3611 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 ( 3542 PWs) bands (ev): -68.1176 -68.1176 -68.1173 -68.1173 -36.9476 -36.9476 -36.9463 -36.9463 -33.1954 -33.1954 -32.4874 -32.4874 -32.4815 -32.4815 -32.4758 -32.4758 -32.4703 -32.4703 -12.1676 -12.1676 -11.6656 -11.6656 -11.6596 -11.6596 1.7612 1.7612 1.7619 1.7619 2.5877 2.5877 2.6067 2.6067 2.6196 2.6196 9.7360 9.7360 11.7016 11.7016 12.3698 12.3698 12.5769 12.5769 12.8641 12.8641 13.1016 13.1016 13.2309 13.2309 13.4271 13.4271 13.5746 13.5746 13.6634 13.6634 13.8727 13.8727 14.2597 14.2597 16.7144 16.7144 17.1786 17.1786 18.5753 18.5753 18.7527 18.7527 18.7911 18.7911 20.1259 20.1259 20.5874 20.5874 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 0.0007 0.0007 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 ( 3544 PWs) bands (ev): -68.1191 -68.1191 -68.1157 -68.1157 -36.9539 -36.9539 -36.9396 -36.9396 -33.1915 -33.1915 -32.4963 -32.4963 -32.4871 -32.4871 -32.4710 -32.4710 -32.4649 -32.4649 -12.1666 -12.1666 -11.6627 -11.6627 -11.6591 -11.6591 1.7556 1.7556 1.7602 1.7602 2.5844 2.5844 2.6040 2.6040 2.6094 2.6094 8.6746 8.6746 11.6638 11.6638 12.3552 12.3552 12.4245 12.4245 12.6042 12.6042 12.7971 12.7971 13.5799 13.5799 13.7391 13.7391 13.8905 13.8905 14.1247 14.1247 14.5584 14.5584 15.4792 15.4792 16.6076 16.6076 17.3433 17.3433 18.0785 18.0785 18.6301 18.6301 19.9500 19.9500 20.2958 20.2958 20.8804 20.8804 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 0.6290 0.6290 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 ( 3551 PWs) bands (ev): -68.1193 -68.1193 -68.1156 -68.1156 -36.9546 -36.9546 -36.9387 -36.9387 -33.1903 -33.1903 -32.4953 -32.4953 -32.4904 -32.4904 -32.4698 -32.4698 -32.4651 -32.4651 -12.1664 -12.1664 -11.6618 -11.6618 -11.6591 -11.6591 1.7559 1.7559 1.7586 1.7586 2.5849 2.5849 2.6018 2.6018 2.6077 2.6077 8.4644 8.4644 11.8825 11.8825 12.0998 12.0998 12.4431 12.4431 12.4935 12.4935 12.7238 12.7238 13.7246 13.7246 13.7825 13.7825 14.0365 14.0365 14.2551 14.2551 14.3684 14.3684 16.0054 16.0054 16.1070 16.1070 17.7579 17.7579 18.2793 18.2793 18.7072 18.7072 20.1206 20.1206 20.8394 20.8394 21.3222 21.3222 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 ( 3532 PWs) bands (ev): -68.1186 -68.1186 -68.1162 -68.1162 -36.9517 -36.9517 -36.9420 -36.9420 -33.1941 -33.1941 -32.4954 -32.4954 -32.4812 -32.4812 -32.4748 -32.4748 -32.4651 -32.4651 -12.1672 -12.1672 -11.6640 -11.6640 -11.6597 -11.6597 1.7567 1.7567 1.7619 1.7619 2.5848 2.5848 2.6064 2.6064 2.6136 2.6136 9.2163 9.2163 11.5691 11.5691 12.4832 12.4832 12.6210 12.6210 12.7530 12.7530 12.9843 12.9843 13.2503 13.2503 13.5849 13.5849 13.7688 13.7688 13.9497 13.9497 14.2208 14.2208 15.4960 15.4960 15.7960 15.7960 17.4084 17.4084 17.9115 17.9115 18.6034 18.6034 19.5380 19.5380 19.8155 19.8155 19.9576 19.9576 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 ( 3541 PWs) bands (ev): -68.1179 -68.1179 -68.1170 -68.1170 -36.9487 -36.9487 -36.9452 -36.9452 -33.1961 -33.1961 -32.4920 -32.4920 -32.4807 -32.4807 -32.4738 -32.4738 -32.4677 -32.4677 -12.1676 -12.1676 -11.6649 -11.6649 -11.6605 -11.6605 1.7592 1.7592 1.7617 1.7617 2.5862 2.5862 2.6074 2.6074 2.6168 2.6168 9.7597 9.7597 11.7581 11.7581 12.3430 12.3430 12.6300 12.6300 12.8899 12.8899 13.0657 13.0657 13.2413 13.2413 13.5077 13.5077 13.5961 13.5961 13.8206 13.8206 13.9890 13.9890 14.5927 14.5927 16.1570 16.1570 16.8201 16.8201 18.3176 18.3176 18.5885 18.5885 18.8473 18.8473 19.4410 19.4410 19.6919 19.6919 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 ( 3549 PWs) bands (ev): -68.1183 -68.1183 -68.1166 -68.1166 -36.9504 -36.9504 -36.9433 -36.9433 -33.1945 -33.1945 -32.4916 -32.4916 -32.4811 -32.4811 -32.4757 -32.4757 -32.4677 -32.4677 -12.1674 -12.1674 -11.6649 -11.6649 -11.6594 -11.6594 1.7590 1.7590 1.7621 1.7621 2.5864 2.5864 2.6062 2.6062 2.6170 2.6170 9.4113 9.4113 11.6549 11.6549 12.4351 12.4351 12.5555 12.5555 12.8404 12.8404 13.0085 13.0085 13.2322 13.2322 13.5527 13.5527 13.7294 13.7294 13.8041 13.8041 14.0144 14.0144 14.4906 14.4906 16.8650 16.8650 17.0830 17.0830 18.3502 18.3502 18.6972 18.6972 19.0932 19.0932 20.0914 20.0914 20.5050 20.5050 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 ( 3541 PWs) bands (ev): -68.1185 -68.1185 -68.1163 -68.1163 -36.9516 -36.9516 -36.9421 -36.9421 -33.1935 -33.1935 -32.4918 -32.4918 -32.4836 -32.4836 -32.4751 -32.4751 -32.4665 -32.4665 -12.1672 -12.1672 -11.6642 -11.6642 -11.6595 -11.6595 1.7586 1.7586 1.7615 1.7615 2.5867 2.5867 2.6050 2.6050 2.6154 2.6154 9.1623 9.1623 11.8009 11.8009 12.2750 12.2750 12.5355 12.5355 12.7604 12.7604 13.0177 13.0177 13.4417 13.4417 13.5138 13.5138 13.7194 13.7194 13.8470 13.8470 13.9961 13.9961 14.8842 14.8842 16.3575 16.3575 17.6173 17.6173 18.4152 18.4152 18.6921 18.6921 19.3995 19.3995 20.3495 20.3495 20.7149 20.7149 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 ( 3532 PWs) bands (ev): -68.1186 -68.1186 -68.1162 -68.1162 -36.9517 -36.9517 -36.9420 -36.9420 -33.1941 -33.1941 -32.4954 -32.4954 -32.4812 -32.4812 -32.4748 -32.4748 -32.4651 -32.4651 -12.1672 -12.1672 -11.6640 -11.6640 -11.6597 -11.6597 1.7567 1.7567 1.7619 1.7619 2.5848 2.5848 2.6064 2.6064 2.6136 2.6136 9.2163 9.2163 11.5691 11.5691 12.4832 12.4832 12.6210 12.6210 12.7530 12.7530 12.9843 12.9843 13.2503 13.2503 13.5849 13.5849 13.7688 13.7688 13.9497 13.9497 14.2208 14.2208 15.4960 15.4960 15.7960 15.7960 17.4084 17.4084 17.9115 17.9115 18.6034 18.6034 19.5380 19.5380 19.8155 19.8155 19.9576 19.9576 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 ( 3533 PWs) bands (ev): -68.1184 -68.1184 -68.1164 -68.1164 -36.9509 -36.9509 -36.9429 -36.9429 -33.1956 -33.1956 -32.4978 -32.4978 -32.4780 -32.4780 -32.4747 -32.4747 -32.4642 -32.4642 -12.1674 -12.1674 -11.6650 -11.6650 -11.6597 -11.6597 1.7554 1.7554 1.7622 1.7622 2.5825 2.5825 2.6058 2.6058 2.6163 2.6163 9.5374 9.5374 11.3895 11.3895 12.5896 12.5896 12.6303 12.6303 12.9409 12.9409 12.9862 12.9862 13.1313 13.1313 13.5535 13.5535 13.7363 13.7363 14.0840 14.0840 14.4658 14.4658 15.1692 15.1692 16.2696 16.2696 16.5212 16.5212 17.4376 17.4376 18.4508 18.4508 19.2003 19.2003 19.5293 19.5293 19.5996 19.5996 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 0.9990 0.9990 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 ( 3524 PWs) bands (ev): -68.1180 -68.1180 -68.1168 -68.1168 -36.9494 -36.9494 -36.9446 -36.9446 -33.1971 -33.1971 -32.4967 -32.4967 -32.4793 -32.4793 -32.4720 -32.4720 -32.4651 -32.4651 -12.1676 -12.1676 -11.6652 -11.6652 -11.6604 -11.6604 1.7565 1.7565 1.7617 1.7617 2.5829 2.5829 2.6056 2.6056 2.6180 2.6180 9.8660 9.8660 11.5556 11.5556 12.3594 12.3594 12.6666 12.6666 12.8604 12.8604 13.2152 13.2152 13.3405 13.3405 13.5035 13.5035 13.8160 13.8160 13.9777 13.9777 14.1562 14.1562 15.1826 15.1826 15.7504 15.7504 16.0238 16.0238 17.7289 17.7289 18.5011 18.5011 18.8134 18.8134 19.0685 19.0685 19.3516 19.3516 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 ( 3547 PWs) bands (ev): -68.1175 -68.1175 -68.1173 -68.1173 -36.9475 -36.9475 -36.9466 -36.9466 -33.1973 -33.1973 -32.4935 -32.4935 -32.4817 -32.4817 -32.4697 -32.4697 -32.4681 -32.4681 -12.1678 -12.1678 -11.6647 -11.6647 -11.6613 -11.6613 1.7591 1.7591 1.7605 1.7605 2.5848 2.5848 2.6074 2.6074 2.6166 2.6166 9.9526 9.9526 11.9253 11.9253 12.0740 12.0740 12.6115 12.6115 12.9712 12.9712 13.1657 13.1657 13.4184 13.4184 13.5008 13.5008 13.6225 13.6225 13.9970 13.9970 14.2503 14.2503 14.4341 14.4341 15.7332 15.7332 16.1925 16.1925 18.1162 18.1162 18.5504 18.5504 18.8275 18.8275 19.0095 19.0095 19.1763 19.1763 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 ( 3541 PWs) bands (ev): -68.1179 -68.1179 -68.1170 -68.1170 -36.9487 -36.9487 -36.9452 -36.9452 -33.1961 -33.1961 -32.4920 -32.4920 -32.4807 -32.4807 -32.4738 -32.4738 -32.4677 -32.4677 -12.1676 -12.1676 -11.6649 -11.6649 -11.6605 -11.6605 1.7592 1.7592 1.7617 1.7617 2.5862 2.5862 2.6074 2.6074 2.6168 2.6168 9.7597 9.7597 11.7581 11.7581 12.3430 12.3430 12.6300 12.6300 12.8899 12.8899 13.0657 13.0657 13.2413 13.2413 13.5077 13.5077 13.5961 13.5961 13.8206 13.8206 13.9890 13.9890 14.5927 14.5927 16.1570 16.1570 16.8201 16.8201 18.3176 18.3176 18.5885 18.5885 18.8473 18.8473 19.4410 19.4410 19.6919 19.6919 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 ( 3542 PWs) bands (ev): -68.1176 -68.1176 -68.1173 -68.1173 -36.9476 -36.9476 -36.9463 -36.9463 -33.1954 -33.1954 -32.4874 -32.4874 -32.4815 -32.4815 -32.4758 -32.4758 -32.4703 -32.4703 -12.1676 -12.1676 -11.6656 -11.6656 -11.6596 -11.6596 1.7612 1.7612 1.7619 1.7619 2.5877 2.5877 2.6067 2.6067 2.6196 2.6196 9.7360 9.7360 11.7016 11.7016 12.3698 12.3698 12.5769 12.5769 12.8641 12.8641 13.1016 13.1016 13.2309 13.2309 13.4271 13.4271 13.5746 13.5746 13.6634 13.6634 13.8727 13.8727 14.2597 14.2597 16.7144 16.7144 17.1786 17.1786 18.5753 18.5753 18.7527 18.7527 18.7911 18.7911 20.1259 20.1259 20.5874 20.5874 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 0.0007 0.0007 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 ( 3541 PWs) bands (ev): -68.1179 -68.1179 -68.1170 -68.1170 -36.9487 -36.9487 -36.9452 -36.9452 -33.1961 -33.1961 -32.4920 -32.4920 -32.4807 -32.4807 -32.4738 -32.4738 -32.4677 -32.4677 -12.1676 -12.1676 -11.6649 -11.6649 -11.6605 -11.6605 1.7592 1.7592 1.7617 1.7617 2.5862 2.5862 2.6074 2.6074 2.6168 2.6168 9.7597 9.7597 11.7581 11.7581 12.3430 12.3430 12.6300 12.6300 12.8899 12.8899 13.0657 13.0657 13.2413 13.2413 13.5077 13.5077 13.5961 13.5961 13.8206 13.8206 13.9890 13.9890 14.5927 14.5927 16.1570 16.1570 16.8201 16.8201 18.3176 18.3176 18.5885 18.5885 18.8473 18.8473 19.4410 19.4410 19.6919 19.6919 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 ( 3524 PWs) bands (ev): -68.1180 -68.1180 -68.1168 -68.1168 -36.9494 -36.9494 -36.9446 -36.9446 -33.1971 -33.1971 -32.4967 -32.4967 -32.4793 -32.4793 -32.4720 -32.4720 -32.4651 -32.4651 -12.1676 -12.1676 -11.6652 -11.6652 -11.6604 -11.6604 1.7565 1.7565 1.7617 1.7617 2.5829 2.5829 2.6056 2.6056 2.6180 2.6180 9.8660 9.8660 11.5556 11.5556 12.3594 12.3594 12.6666 12.6666 12.8604 12.8604 13.2152 13.2152 13.3405 13.3405 13.5035 13.5035 13.8160 13.8160 13.9777 13.9777 14.1562 14.1562 15.1826 15.1826 15.7504 15.7504 16.0238 16.0238 17.7289 17.7289 18.5011 18.5011 18.8134 18.8134 19.0685 19.0685 19.3516 19.3516 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 ( 3532 PWs) bands (ev): -68.1181 -68.1181 -68.1167 -68.1167 -36.9496 -36.9496 -36.9445 -36.9445 -33.1975 -33.1975 -32.4986 -32.4986 -32.4787 -32.4787 -32.4715 -32.4715 -32.4639 -32.4639 -12.1677 -12.1677 -11.6657 -11.6657 -11.6600 -11.6600 1.7551 1.7551 1.7616 1.7616 2.5813 2.5813 2.6033 2.6033 2.6202 2.6202 9.9244 9.9244 11.5044 11.5044 12.3861 12.3861 12.6733 12.6733 12.8709 12.8709 13.2123 13.2123 13.3582 13.3582 13.4738 13.4738 13.7405 13.7405 14.1449 14.1449 14.4267 14.4267 15.0263 15.0263 15.7099 15.7099 16.1897 16.1897 17.2640 17.2640 18.4284 18.4284 18.8861 18.8861 18.9007 18.9007 19.3106 19.3106 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 ( 3543 PWs) bands (ev): -68.1177 -68.1177 -68.1171 -68.1171 -36.9482 -36.9482 -36.9459 -36.9459 -33.1968 -33.1968 -32.4933 -32.4933 -32.4810 -32.4810 -32.4708 -32.4708 -32.4685 -32.4685 -12.1677 -12.1677 -11.6651 -11.6651 -11.6606 -11.6606 1.7587 1.7587 1.7614 1.7614 2.5855 2.5855 2.6062 2.6062 2.6178 2.6178 9.8802 9.8802 11.7767 11.7767 12.2614 12.2614 12.7326 12.7326 12.8195 12.8195 12.9797 12.9797 13.3802 13.3802 13.5155 13.5155 13.7848 13.7848 13.9178 13.9178 14.0748 14.0748 14.2986 14.2986 16.0293 16.0293 16.7648 16.7648 17.8437 17.8437 18.7371 18.7371 18.8827 18.8827 19.3325 19.3325 19.3611 19.3611 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 ( 3541 PWs) bands (ev): -68.1179 -68.1179 -68.1170 -68.1170 -36.9487 -36.9487 -36.9452 -36.9452 -33.1961 -33.1961 -32.4920 -32.4920 -32.4807 -32.4807 -32.4738 -32.4738 -32.4677 -32.4677 -12.1676 -12.1676 -11.6649 -11.6649 -11.6605 -11.6605 1.7592 1.7592 1.7617 1.7617 2.5862 2.5862 2.6074 2.6074 2.6168 2.6168 9.7597 9.7597 11.7581 11.7581 12.3430 12.3430 12.6300 12.6300 12.8899 12.8899 13.0657 13.0657 13.2413 13.2413 13.5077 13.5077 13.5961 13.5961 13.8206 13.8206 13.9890 13.9890 14.5927 14.5927 16.1570 16.1570 16.8201 16.8201 18.3176 18.3176 18.5885 18.5885 18.8473 18.8473 19.4410 19.4410 19.6919 19.6919 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 ( 3535 PWs) bands (ev): -68.1179 -68.1179 -68.1169 -68.1169 -36.9489 -36.9489 -36.9450 -36.9450 -33.1959 -33.1959 -32.4908 -32.4908 -32.4806 -32.4806 -32.4758 -32.4758 -32.4673 -32.4673 -12.1676 -12.1676 -11.6646 -11.6646 -11.6606 -11.6606 1.7597 1.7597 1.7616 1.7616 2.5873 2.5873 2.6065 2.6065 2.6169 2.6169 9.6826 9.6826 11.9315 11.9315 12.4143 12.4143 12.5767 12.5767 12.6836 12.6836 13.0979 13.0979 13.2796 13.2796 13.5028 13.5028 13.5450 13.5450 13.7068 13.7068 13.9086 13.9086 14.8775 14.8775 15.7480 15.7480 17.2839 17.2839 18.4108 18.4108 18.5922 18.5922 19.0435 19.0435 19.2894 19.2894 20.1224 20.1224 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 ( 3547 PWs) bands (ev): -68.1175 -68.1175 -68.1173 -68.1173 -36.9475 -36.9475 -36.9466 -36.9466 -33.1973 -33.1973 -32.4935 -32.4935 -32.4817 -32.4817 -32.4697 -32.4697 -32.4681 -32.4681 -12.1678 -12.1678 -11.6647 -11.6647 -11.6613 -11.6613 1.7591 1.7591 1.7605 1.7605 2.5848 2.5848 2.6074 2.6074 2.6166 2.6166 9.9526 9.9526 11.9253 11.9253 12.0740 12.0740 12.6115 12.6115 12.9712 12.9712 13.1657 13.1657 13.4184 13.4184 13.5008 13.5008 13.6225 13.6225 13.9970 13.9970 14.2503 14.2503 14.4341 14.4341 15.7332 15.7332 16.1925 16.1925 18.1162 18.1162 18.5504 18.5504 18.8275 18.8275 19.0095 19.0095 19.1763 19.1763 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 16.6148 ev ! total energy = -757.26783095 Ry Harris-Foulkes estimate = -757.26783095 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -247.27286484 Ry hartree contribution = 161.78183498 Ry xc contribution = -125.64258786 Ry ewald contribution = -546.13409648 Ry smearing contrib. (-TS) = -0.00011674 Ry convergence has been achieved in 12 iterations Writing output data file ScInPd2.save init_run : 2.44s CPU 2.55s WALL ( 1 calls) electrons : 89.78s CPU 91.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 2.10s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.72s CPU 75.76s WALL ( 12 calls) sum_band : 13.52s CPU 13.66s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.46s CPU 1.49s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 1100 calls) cegterg : 72.51s CPU 73.37s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.33s WALL ( 528 calls) addusdens : 1.24s CPU 1.25s WALL ( 12 calls) Called by *egterg: h_psi : 48.21s CPU 48.93s WALL ( 2119 calls) s_psi : 2.60s CPU 2.72s WALL ( 2119 calls) g_psi : 0.08s CPU 0.07s WALL ( 1547 calls) cdiaghg : 17.96s CPU 17.93s WALL ( 2075 calls) cegterg:over : 2.00s CPU 1.96s WALL ( 1547 calls) cegterg:upda : 1.50s CPU 1.48s WALL ( 1547 calls) cegterg:last : 0.47s CPU 0.58s WALL ( 528 calls) cdiaghg:chol : 0.94s CPU 1.04s WALL ( 2075 calls) cdiaghg:inve : 0.73s CPU 0.68s WALL ( 2075 calls) cdiaghg:para : 1.22s CPU 1.18s WALL ( 4150 calls) Called by h_psi: h_psi:vloc : 42.71s CPU 43.42s WALL ( 2119 calls) h_psi:vnl : 5.41s CPU 5.40s WALL ( 2119 calls) add_vuspsi : 3.02s CPU 2.86s WALL ( 2119 calls) General routines calbec : 3.22s CPU 3.34s WALL ( 2647 calls) fft : 0.12s CPU 0.15s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 46.90s CPU 47.79s WALL ( 470364 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 15.62s CPU 15.94s WALL ( 470851 calls) PWSCF : 1m37.28s CPU 1m40.31s WALL This run was terminated on: 19:48:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=