Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:47:35 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 62 29 8 1968 624 100 Max 63 30 9 1973 646 105 Sum 2245 1069 313 70913 22995 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.7016 a.u. unit-cell volume = 465.8860 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 433.0000 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)= 8.701582 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 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: 70913 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 162, 52) NL pseudopotentials 0.17 Mb ( 81, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1969) G-vector shells 0.00 Mb ( 505) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 162, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.99416, renormalised to 44.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 52.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 4.1 total cpu time spent up to now is 14.3 secs total energy = -368.50763986 Ry Harris-Foulkes estimate = -368.73485619 Ry estimated scf accuracy < 0.31894598 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 4.9 total cpu time spent up to now is 21.2 secs total energy = -368.52288442 Ry Harris-Foulkes estimate = -368.86604089 Ry estimated scf accuracy < 0.81402100 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 5.0 total cpu time spent up to now is 27.1 secs total energy = -368.65695535 Ry Harris-Foulkes estimate = -368.65881355 Ry estimated scf accuracy < 0.00362907 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-06, avg # of iterations = 6.8 total cpu time spent up to now is 34.9 secs total energy = -368.66143811 Ry Harris-Foulkes estimate = -368.66197543 Ry estimated scf accuracy < 0.00101340 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 5.2 total cpu time spent up to now is 40.4 secs total energy = -368.66164356 Ry Harris-Foulkes estimate = -368.66168716 Ry estimated scf accuracy < 0.00009692 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 4.0 total cpu time spent up to now is 45.4 secs total energy = -368.66166578 Ry Harris-Foulkes estimate = -368.66166627 Ry estimated scf accuracy < 0.00000187 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 5.3 total cpu time spent up to now is 52.7 secs total energy = -368.66166811 Ry Harris-Foulkes estimate = -368.66166835 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-10, avg # of iterations = 4.6 total cpu time spent up to now is 58.6 secs total energy = -368.66166820 Ry Harris-Foulkes estimate = -368.66166826 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 4.1 total cpu time spent up to now is 63.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2837 PWs) bands (ev): -34.1125 -34.1125 -13.1031 -13.1031 -12.5968 -12.5968 -12.5968 -12.5968 0.4473 0.4473 0.4473 0.4473 1.2563 1.2563 1.2887 1.2887 1.2887 1.2887 5.7148 5.7148 10.4012 10.4012 10.4012 10.4012 10.6783 10.6783 10.6783 10.6783 10.9016 10.9016 12.8403 12.8403 12.8403 12.8403 13.3960 13.3960 14.2307 14.2307 14.2307 14.2307 15.4169 15.4169 16.0063 16.0063 16.0063 16.0063 18.1060 18.1060 18.1060 18.1060 18.7809 18.7810 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 0.9943 0.9943 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 ( 2836 PWs) bands (ev): -34.1123 -34.1123 -13.1034 -13.1034 -12.5986 -12.5986 -12.5968 -12.5968 0.4472 0.4472 0.4488 0.4488 1.2570 1.2570 1.2894 1.2894 1.2931 1.2931 5.9718 5.9718 10.3452 10.3452 10.3921 10.3921 10.7010 10.7010 10.8404 10.8404 11.0145 11.0145 12.7717 12.7717 12.8009 12.8009 13.2941 13.2941 13.8003 13.8003 13.9291 13.9291 14.6370 14.6370 15.9173 15.9173 16.2206 16.2206 17.9248 17.9248 17.9514 17.9514 18.5092 18.5092 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 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 ( 2860 PWs) bands (ev): -34.1119 -34.1119 -13.1043 -13.1043 -12.6026 -12.6026 -12.5968 -12.5968 0.4468 0.4468 0.4521 0.4521 1.2585 1.2585 1.2916 1.2916 1.3029 1.3029 6.6922 6.6922 10.1876 10.1876 10.4853 10.4853 10.8126 10.8126 11.1474 11.1474 11.2621 11.2621 12.5262 12.5262 12.5743 12.5743 12.7232 12.7232 13.0696 13.0696 13.3767 13.3767 13.4115 13.4115 16.2416 16.2416 16.4533 16.4533 17.7796 17.7796 17.8409 17.8409 18.1839 18.1839 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 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 ( 2863 PWs) bands (ev): -34.1116 -34.1116 -13.1050 -13.1050 -12.6057 -12.6057 -12.5968 -12.5968 0.4468 0.4468 0.4547 0.4547 1.2602 1.2602 1.2937 1.2937 1.3109 1.3109 7.6405 7.6405 9.6096 9.6096 10.6349 10.6349 11.1245 11.1245 11.2984 11.2984 11.4320 11.4320 11.9164 11.9164 12.3167 12.3167 12.3190 12.3190 12.6188 12.6188 12.9817 12.9817 13.1068 13.1068 16.3436 16.3436 16.4343 16.4343 17.9315 17.9315 17.9761 17.9761 18.1794 18.1795 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 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 ( 2836 PWs) bands (ev): -34.1123 -34.1123 -13.1034 -13.1034 -12.5986 -12.5986 -12.5968 -12.5968 0.4472 0.4472 0.4488 0.4488 1.2570 1.2570 1.2894 1.2894 1.2931 1.2931 5.9718 5.9718 10.3452 10.3452 10.3921 10.3921 10.7010 10.7010 10.8404 10.8404 11.0145 11.0145 12.7717 12.7717 12.8009 12.8009 13.2941 13.2941 13.8003 13.8003 13.9291 13.9291 14.6370 14.6370 15.9173 15.9173 16.2206 16.2206 17.9248 17.9248 17.9514 17.9514 18.5092 18.5092 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 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 ( 2834 PWs) bands (ev): -34.1122 -34.1122 -13.1035 -13.1035 -12.5988 -12.5988 -12.5971 -12.5971 0.4461 0.4461 0.4500 0.4500 1.2568 1.2568 1.2918 1.2918 1.2922 1.2922 6.0555 6.0555 10.1262 10.1262 10.5659 10.5659 10.7379 10.7379 10.9038 10.9038 11.0320 11.0320 12.7279 12.7279 12.7692 12.7692 13.1435 13.1435 13.5875 13.5875 14.2045 14.2045 15.1648 15.1648 15.5525 15.5525 15.7354 15.7354 17.5322 17.5323 17.9250 17.9250 18.5618 18.5618 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 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2855 PWs) bands (ev): -34.1119 -34.1119 -13.1042 -13.1042 -12.6017 -12.6017 -12.5974 -12.5974 0.4453 0.4453 0.4520 0.4520 1.2572 1.2572 1.2930 1.2930 1.2994 1.2994 6.6150 6.6150 9.9433 9.9433 10.6808 10.6808 10.8541 10.8541 11.1148 11.1148 11.2745 11.2745 12.2615 12.2615 12.6393 12.6393 12.8336 12.8336 13.3533 13.3533 13.6615 13.6615 14.0796 14.0796 15.4957 15.4957 16.2191 16.2191 17.2327 17.2327 17.7597 17.7597 18.5549 18.5549 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 0.3478 0.3478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2875 PWs) bands (ev): -34.1116 -34.1116 -13.1049 -13.1049 -12.6047 -12.6047 -12.5976 -12.5976 0.4455 0.4455 0.4533 0.4533 1.2587 1.2587 1.2941 1.2941 1.3068 1.3068 7.4889 7.4889 9.7657 9.7657 10.6683 10.6683 10.9914 10.9914 11.3237 11.3237 11.4255 11.4255 11.8111 11.8111 12.3910 12.3910 12.5843 12.5843 12.8145 12.8145 13.0717 13.0717 13.3825 13.3825 15.9312 15.9312 16.0518 16.0518 17.4398 17.4398 17.8009 17.8009 18.0692 18.0692 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 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 ( 2871 PWs) bands (ev): -34.1115 -34.1115 -13.1051 -13.1051 -12.6056 -12.6056 -12.5977 -12.5977 0.4462 0.4462 0.4536 0.4536 1.2600 1.2600 1.2943 1.2943 1.3093 1.3093 7.9415 7.9415 9.5684 9.5684 10.5975 10.5975 11.0653 11.0653 11.2673 11.2673 11.5131 11.5131 11.7622 11.7622 12.2645 12.2645 12.4256 12.4256 12.6883 12.6883 12.9632 12.9632 13.1980 13.1980 15.6955 15.6955 16.3538 16.3538 17.5125 17.5125 17.8482 17.8482 17.9145 17.9145 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 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 ( 2867 PWs) bands (ev): -34.1117 -34.1117 -13.1047 -13.1047 -12.6038 -12.6038 -12.5976 -12.5976 0.4462 0.4462 0.4528 0.4528 1.2590 1.2590 1.2933 1.2933 1.3051 1.3051 7.1807 7.1807 10.0075 10.0075 10.6142 10.6142 10.9627 10.9627 11.1876 11.1876 11.4322 11.4322 11.9684 11.9684 12.3919 12.3919 12.5184 12.5184 12.8541 12.8541 13.1511 13.1511 13.7363 13.7363 15.2900 15.2900 16.8194 16.8194 17.6026 17.6026 17.7736 17.7736 18.3939 18.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2850 PWs) bands (ev): -34.1120 -34.1120 -13.1040 -13.1040 -12.6008 -12.6008 -12.5971 -12.5971 0.4465 0.4465 0.4509 0.4509 1.2577 1.2577 1.2914 1.2914 1.2979 1.2979 6.3813 6.3813 10.1770 10.1770 10.4712 10.4712 10.8735 10.8735 10.9456 10.9456 11.2136 11.2136 12.6207 12.6207 12.6934 12.6934 12.9131 12.9131 13.3482 13.3482 13.4555 13.4555 14.7346 14.7346 14.8747 14.8747 16.8421 16.8421 17.5482 17.5482 17.8840 17.8840 18.8395 18.8395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2860 PWs) bands (ev): -34.1119 -34.1119 -13.1043 -13.1043 -12.6026 -12.6026 -12.5968 -12.5968 0.4468 0.4468 0.4521 0.4521 1.2585 1.2585 1.2916 1.2916 1.3029 1.3029 6.6922 6.6922 10.1876 10.1876 10.4853 10.4853 10.8126 10.8126 11.1474 11.1474 11.2621 11.2621 12.5262 12.5262 12.5743 12.5743 12.7232 12.7232 13.0696 13.0696 13.3767 13.3767 13.4115 13.4115 16.2416 16.2416 16.4533 16.4533 17.7796 17.7796 17.8409 17.8409 18.1839 18.1839 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 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 ( 2855 PWs) bands (ev): -34.1119 -34.1119 -13.1042 -13.1042 -12.6017 -12.6017 -12.5974 -12.5974 0.4453 0.4453 0.4520 0.4520 1.2572 1.2572 1.2930 1.2930 1.2994 1.2994 6.6150 6.6150 9.9433 9.9433 10.6808 10.6808 10.8541 10.8541 11.1148 11.1148 11.2745 11.2745 12.2615 12.2615 12.6393 12.6393 12.8336 12.8336 13.3533 13.3533 13.6615 13.6615 14.0796 14.0796 15.4957 15.4957 16.2191 16.2191 17.2327 17.2327 17.7597 17.7597 18.5549 18.5550 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 0.3478 0.3478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2862 PWs) bands (ev): -34.1117 -34.1117 -13.1045 -13.1045 -12.6027 -12.6027 -12.5979 -12.5979 0.4422 0.4422 0.4529 0.4529 1.2547 1.2547 1.2942 1.2942 1.3012 1.3012 6.9810 6.9810 9.5967 9.5967 10.8435 10.8435 10.9500 10.9500 11.3143 11.3143 11.4131 11.4131 11.8024 11.8024 12.5957 12.5957 12.7960 12.7960 13.4362 13.4362 14.1620 14.1620 14.5040 14.5040 14.9412 14.9412 15.5696 15.5696 16.0691 16.0691 17.5109 17.5109 18.5030 18.5030 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2858 PWs) bands (ev): -34.1115 -34.1115 -13.1048 -13.1048 -12.6043 -12.6043 -12.5985 -12.5985 0.4415 0.4415 0.4528 0.4528 1.2548 1.2548 1.2934 1.2934 1.3060 1.3060 7.6610 7.6610 9.4604 9.4604 10.7659 10.7659 10.9675 10.9675 11.4095 11.4095 11.5892 11.5892 11.7541 11.7541 12.4105 12.4105 12.7330 12.7330 13.2147 13.2147 13.4842 13.4842 13.8845 13.8845 15.1514 15.1514 15.4450 15.4450 16.1914 16.1914 17.4541 17.4541 18.2680 18.2680 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 0.9567 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2871 PWs) bands (ev): -34.1113 -34.1113 -13.1051 -13.1051 -12.6047 -12.6047 -12.5994 -12.5994 0.4441 0.4441 0.4512 0.4512 1.2577 1.2577 1.2935 1.2935 1.3071 1.3071 8.1885 8.1885 9.6347 9.6347 10.3273 10.3273 11.0790 11.0790 11.2800 11.2800 11.6171 11.6171 11.8374 11.8374 12.3174 12.3174 12.7152 12.7152 12.9234 12.9234 13.0808 13.0808 13.3021 13.3021 14.9926 14.9926 15.8712 15.8712 16.5870 16.5870 17.7996 17.7996 17.9782 17.9782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2862 PWs) bands (ev): -34.1114 -34.1114 -13.1050 -13.1050 -12.6043 -12.6043 -12.5991 -12.5991 0.4461 0.4461 0.4516 0.4516 1.2595 1.2595 1.2943 1.2943 1.3061 1.3061 7.8613 7.8613 10.0357 10.0357 10.3948 10.3948 11.0150 11.0150 11.1120 11.1120 11.5159 11.5159 11.7676 11.7676 12.2709 12.2709 12.5472 12.5472 12.7166 12.7166 13.0588 13.0588 13.7798 13.7798 14.7344 14.7344 16.4885 16.4885 17.1598 17.1598 17.7583 17.7583 18.1084 18.1085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2867 PWs) bands (ev): -34.1117 -34.1117 -13.1047 -13.1047 -12.6038 -12.6038 -12.5976 -12.5976 0.4462 0.4462 0.4528 0.4528 1.2590 1.2590 1.2933 1.2933 1.3051 1.3051 7.1807 7.1807 10.0075 10.0075 10.6142 10.6142 10.9628 10.9628 11.1876 11.1876 11.4322 11.4322 11.9684 11.9684 12.3919 12.3919 12.5184 12.5184 12.8541 12.8541 13.1511 13.1511 13.7363 13.7363 15.2900 15.2900 16.8194 16.8194 17.6026 17.6026 17.7736 17.7736 18.3939 18.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2863 PWs) bands (ev): -34.1116 -34.1116 -13.1050 -13.1050 -12.6057 -12.6057 -12.5968 -12.5968 0.4468 0.4468 0.4547 0.4547 1.2602 1.2602 1.2937 1.2937 1.3109 1.3109 7.6405 7.6405 9.6096 9.6096 10.6349 10.6349 11.1245 11.1245 11.2984 11.2984 11.4320 11.4320 11.9164 11.9164 12.3167 12.3167 12.3190 12.3190 12.6188 12.6188 12.9817 12.9817 13.1068 13.1068 16.3436 16.3436 16.4343 16.4343 17.9295 17.9315 17.9315 17.9761 17.9761 18.1794 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 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 ( 2875 PWs) bands (ev): -34.1116 -34.1116 -13.1049 -13.1049 -12.6047 -12.6047 -12.5976 -12.5976 0.4455 0.4455 0.4533 0.4533 1.2587 1.2587 1.2941 1.2941 1.3068 1.3068 7.4889 7.4889 9.7657 9.7657 10.6683 10.6683 10.9914 10.9914 11.3237 11.3237 11.4255 11.4255 11.8111 11.8111 12.3910 12.3910 12.5843 12.5843 12.8145 12.8145 13.0717 13.0717 13.3825 13.3825 15.9312 15.9312 16.0518 16.0518 17.4398 17.4398 17.8009 17.8009 18.0692 18.0692 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 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 ( 2858 PWs) bands (ev): -34.1115 -34.1115 -13.1048 -13.1048 -12.6043 -12.6043 -12.5985 -12.5985 0.4415 0.4415 0.4528 0.4528 1.2548 1.2548 1.2934 1.2934 1.3060 1.3060 7.6610 7.6610 9.4604 9.4604 10.7659 10.7659 10.9675 10.9675 11.4095 11.4095 11.5892 11.5892 11.7541 11.7541 12.4105 12.4105 12.7330 12.7330 13.2147 13.2147 13.4842 13.4842 13.8845 13.8845 15.1514 15.1514 15.4450 15.4450 16.1914 16.1914 17.4541 17.4541 18.2680 18.2680 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 0.9567 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2866 PWs) bands (ev): -34.1113 -34.1113 -13.1050 -13.1050 -12.6052 -12.6052 -12.5985 -12.5985 0.4380 0.4380 0.4523 0.4523 1.2516 1.2516 1.2897 1.2897 1.3102 1.3102 8.0641 8.0641 9.1764 9.1764 10.6950 10.6950 10.9602 10.9602 11.5156 11.5156 11.7471 11.7471 11.8749 11.8749 12.4174 12.4174 12.4725 12.4725 13.4053 13.4053 14.1714 14.1714 14.1802 14.1802 14.5767 14.5767 14.9304 14.9304 15.4498 15.4498 17.1654 17.1654 18.1852 18.1853 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 0.9394 0.9394 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2864 PWs) bands (ev): -34.1113 -34.1113 -13.1050 -13.1050 -12.6051 -12.6051 -12.5991 -12.5991 0.4394 0.4394 0.4516 0.4516 1.2532 1.2532 1.2901 1.2901 1.3100 1.3100 8.3188 8.3188 9.2474 9.2474 10.4757 10.4757 11.0274 11.0274 11.3632 11.3632 11.8227 11.8227 12.0068 12.0068 12.3692 12.3692 12.6072 12.6072 13.3010 13.3010 13.4191 13.4191 13.6999 13.6999 14.7370 14.7370 15.1436 15.1436 15.8935 15.8935 17.3560 17.3560 17.9967 17.9969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2871 PWs) bands (ev): -34.1113 -34.1113 -13.1051 -13.1051 -12.6047 -12.6047 -12.5994 -12.5994 0.4441 0.4441 0.4512 0.4512 1.2577 1.2577 1.2935 1.2935 1.3071 1.3071 8.1885 8.1885 9.6347 9.6347 10.3273 10.3273 11.0790 11.0790 11.2800 11.2800 11.6171 11.6171 11.8374 11.8374 12.3174 12.3174 12.7152 12.7152 12.9234 12.9234 13.0808 13.0808 13.3021 13.3021 14.9926 14.9926 15.8712 15.8712 16.5870 16.5870 17.7996 17.7996 17.9782 17.9782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2871 PWs) bands (ev): -34.1115 -34.1115 -13.1051 -13.1051 -12.6056 -12.6056 -12.5977 -12.5977 0.4462 0.4462 0.4536 0.4536 1.2600 1.2600 1.2943 1.2943 1.3093 1.3093 7.9415 7.9415 9.5684 9.5684 10.5975 10.5975 11.0653 11.0653 11.2673 11.2673 11.5131 11.5131 11.7622 11.7622 12.2645 12.2645 12.4256 12.4256 12.6883 12.6883 12.9632 12.9632 13.1980 13.1980 15.6955 15.6955 16.3538 16.3538 17.5125 17.5125 17.8482 17.8482 17.9145 17.9145 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 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 ( 2855 PWs) bands (ev): -34.1119 -34.1119 -13.1042 -13.1042 -12.6017 -12.6017 -12.5974 -12.5974 0.4453 0.4453 0.4520 0.4520 1.2572 1.2572 1.2930 1.2930 1.2994 1.2994 6.6150 6.6150 9.9433 9.9433 10.6808 10.6808 10.8541 10.8541 11.1148 11.1148 11.2745 11.2745 12.2615 12.2615 12.6393 12.6393 12.8336 12.8336 13.3533 13.3533 13.6615 13.6615 14.0796 14.0796 15.4957 15.4957 16.2191 16.2191 17.2327 17.2327 17.7597 17.7597 18.5549 18.5549 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 0.3478 0.3478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 2850 PWs) bands (ev): -34.1120 -34.1120 -13.1040 -13.1040 -12.6008 -12.6008 -12.5971 -12.5971 0.4465 0.4465 0.4509 0.4509 1.2577 1.2577 1.2914 1.2914 1.2979 1.2979 6.3813 6.3813 10.1770 10.1770 10.4712 10.4712 10.8735 10.8735 10.9456 10.9456 11.2136 11.2136 12.6207 12.6207 12.6934 12.6934 12.9131 12.9131 13.3482 13.3482 13.4555 13.4555 14.7346 14.7346 14.8747 14.8747 16.8421 16.8421 17.5482 17.5482 17.8840 17.8840 18.8395 18.8395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2861 PWs) bands (ev): -34.1116 -34.1116 -13.1047 -13.1047 -12.6035 -12.6035 -12.5982 -12.5982 0.4444 0.4444 0.4527 0.4527 1.2573 1.2573 1.2947 1.2947 1.3031 1.3031 7.2458 7.2458 9.7732 9.7732 10.8117 10.8117 10.9268 10.9268 11.2880 11.2880 11.4359 11.4359 11.8073 11.8073 12.4525 12.4525 12.7012 12.7012 12.9704 12.9704 13.3115 13.3115 14.2702 14.2702 14.7057 14.7057 16.4413 16.4413 16.9081 16.9081 17.6782 17.6782 18.3445 18.3445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2869 PWs) bands (ev): -34.1114 -34.1114 -13.1051 -13.1051 -12.6046 -12.6046 -12.5991 -12.5991 0.4451 0.4451 0.4517 0.4517 1.2585 1.2585 1.2950 1.2950 1.3059 1.3059 7.9802 7.9802 9.7447 9.7447 10.4188 10.4188 11.0114 11.0114 11.3658 11.3658 11.5010 11.5010 11.7919 11.7919 12.3055 12.3055 12.5507 12.5507 12.8257 12.8257 13.0815 13.0815 13.5193 13.5193 15.1007 15.1007 15.8545 15.8545 17.3143 17.3143 17.5771 17.5771 17.9105 17.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2875 PWs) bands (ev): -34.1116 -34.1116 -13.1049 -13.1049 -12.6047 -12.6047 -12.5976 -12.5976 0.4455 0.4455 0.4533 0.4533 1.2587 1.2587 1.2941 1.2941 1.3068 1.3068 7.4889 7.4889 9.7657 9.7657 10.6683 10.6683 10.9914 10.9914 11.3237 11.3237 11.4255 11.4255 11.8111 11.8111 12.3910 12.3910 12.5843 12.5843 12.8145 12.8145 13.0717 13.0717 13.3825 13.3825 15.9312 15.9312 16.0518 16.0518 17.4398 17.4398 17.8009 17.8009 18.0692 18.0692 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 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 ( 2867 PWs) bands (ev): -34.1117 -34.1117 -13.1047 -13.1047 -12.6038 -12.6038 -12.5976 -12.5976 0.4462 0.4462 0.4528 0.4528 1.2590 1.2590 1.2933 1.2933 1.3051 1.3051 7.1807 7.1807 10.0075 10.0075 10.6142 10.6142 10.9628 10.9628 11.1876 11.1876 11.4322 11.4322 11.9684 11.9684 12.3919 12.3919 12.5184 12.5184 12.8541 12.8541 13.1511 13.1511 13.7363 13.7363 15.2900 15.2900 16.8194 16.8194 17.6026 17.6026 17.7736 17.7736 18.3939 18.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2861 PWs) bands (ev): -34.1116 -34.1116 -13.1047 -13.1047 -12.6035 -12.6035 -12.5982 -12.5982 0.4444 0.4444 0.4527 0.4527 1.2573 1.2573 1.2947 1.2947 1.3031 1.3031 7.2458 7.2458 9.7732 9.7732 10.8117 10.8117 10.9268 10.9268 11.2880 11.2880 11.4359 11.4359 11.8073 11.8073 12.4525 12.4525 12.7012 12.7012 12.9704 12.9704 13.3115 13.3115 14.2702 14.2702 14.7057 14.7057 16.4413 16.4413 16.9081 16.9081 17.6782 17.6782 18.3445 18.3445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2858 PWs) bands (ev): -34.1115 -34.1115 -13.1048 -13.1048 -12.6043 -12.6043 -12.5985 -12.5985 0.4415 0.4415 0.4528 0.4528 1.2548 1.2548 1.2934 1.2934 1.3060 1.3060 7.6610 7.6610 9.4604 9.4604 10.7659 10.7659 10.9675 10.9675 11.4095 11.4095 11.5892 11.5892 11.7541 11.7541 12.4105 12.4105 12.7330 12.7330 13.2147 13.2147 13.4842 13.4842 13.8845 13.8845 15.1514 15.1514 15.4450 15.4450 16.1914 16.1914 17.4541 17.4541 18.2680 18.2680 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 0.9567 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2872 PWs) bands (ev): -34.1113 -34.1113 -13.1051 -13.1051 -12.6047 -12.6047 -12.5995 -12.5995 0.4416 0.4416 0.4512 0.4512 1.2550 1.2550 1.2925 1.2925 1.3074 1.3074 8.1770 8.1770 9.4341 9.4341 10.4271 10.4271 11.0308 11.0308 11.3390 11.3390 11.7269 11.7269 12.0257 12.0257 12.3623 12.3623 12.7100 12.7100 12.9120 12.9120 13.2901 13.2901 13.9333 13.9333 14.6843 14.6843 15.0349 15.0349 16.5322 16.5322 17.4808 17.4808 17.8742 17.8742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2874 PWs) bands (ev): -34.1113 -34.1113 -13.1051 -13.1051 -12.6042 -12.6042 -12.6004 -12.6004 0.4446 0.4446 0.4496 0.4496 1.2571 1.2571 1.2946 1.2946 1.3055 1.3055 8.3208 8.3208 9.7818 9.7818 10.0584 10.0584 11.0159 11.0159 11.3786 11.3786 11.6059 11.6059 12.0784 12.0784 12.2940 12.2940 12.6147 12.6147 13.0155 13.0155 13.1684 13.1684 13.3894 13.3894 14.7374 14.7374 15.1967 15.1967 16.9935 16.9935 17.5589 17.5589 17.8437 17.8437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2869 PWs) bands (ev): -34.1114 -34.1114 -13.1051 -13.1051 -12.6046 -12.6046 -12.5991 -12.5991 0.4451 0.4451 0.4517 0.4517 1.2585 1.2585 1.2950 1.2950 1.3059 1.3059 7.9802 7.9802 9.7447 9.7447 10.4188 10.4188 11.0114 11.0114 11.3658 11.3658 11.5010 11.5010 11.7919 11.7919 12.3055 12.3055 12.5507 12.5507 12.8257 12.8257 13.0815 13.0815 13.5193 13.5193 15.1007 15.1007 15.8545 15.8545 17.3143 17.3143 17.5771 17.5771 17.9105 17.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2871 PWs) bands (ev): -34.1115 -34.1115 -13.1051 -13.1051 -12.6056 -12.6056 -12.5977 -12.5977 0.4462 0.4462 0.4536 0.4536 1.2600 1.2600 1.2943 1.2943 1.3093 1.3093 7.9415 7.9415 9.5684 9.5684 10.5975 10.5975 11.0653 11.0653 11.2673 11.2673 11.5131 11.5131 11.7622 11.7622 12.2645 12.2645 12.4256 12.4256 12.6883 12.6883 12.9632 12.9632 13.1980 13.1980 15.6955 15.6955 16.3538 16.3538 17.5125 17.5125 17.8482 17.8482 17.9145 17.9145 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 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 ( 2869 PWs) bands (ev): -34.1114 -34.1114 -13.1051 -13.1051 -12.6046 -12.6046 -12.5991 -12.5991 0.4451 0.4451 0.4517 0.4517 1.2585 1.2585 1.2950 1.2950 1.3059 1.3059 7.9802 7.9802 9.7447 9.7447 10.4188 10.4188 11.0114 11.0114 11.3658 11.3658 11.5010 11.5010 11.7919 11.7919 12.3055 12.3055 12.5507 12.5507 12.8257 12.8257 13.0815 13.0815 13.5193 13.5193 15.1007 15.1007 15.8545 15.8545 17.3143 17.3143 17.5771 17.5771 17.9105 17.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2872 PWs) bands (ev): -34.1113 -34.1113 -13.1051 -13.1051 -12.6047 -12.6047 -12.5995 -12.5995 0.4416 0.4416 0.4512 0.4512 1.2550 1.2550 1.2925 1.2925 1.3074 1.3074 8.1770 8.1770 9.4341 9.4341 10.4271 10.4271 11.0308 11.0308 11.3390 11.3390 11.7269 11.7269 12.0257 12.0257 12.3623 12.3623 12.7100 12.7100 12.9120 12.9120 13.2901 13.2901 13.9333 13.9333 14.6843 14.6843 15.0349 15.0349 16.5322 16.5322 17.4808 17.4808 17.8742 17.8742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2864 PWs) bands (ev): -34.1113 -34.1113 -13.1050 -13.1050 -12.6051 -12.6051 -12.5991 -12.5991 0.4394 0.4394 0.4516 0.4516 1.2532 1.2532 1.2901 1.2901 1.3100 1.3100 8.3188 8.3188 9.2474 9.2474 10.4757 10.4757 11.0274 11.0274 11.3632 11.3632 11.8227 11.8227 12.0068 12.0068 12.3692 12.3692 12.6072 12.6072 13.3010 13.3010 13.4191 13.4191 13.6999 13.6999 14.7370 14.7370 15.1436 15.1436 15.8935 15.8935 17.3560 17.3560 17.9967 17.9993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2871 PWs) bands (ev): -34.1113 -34.1113 -13.1051 -13.1051 -12.6047 -12.6047 -12.5994 -12.5994 0.4441 0.4441 0.4512 0.4512 1.2577 1.2577 1.2935 1.2935 1.3071 1.3071 8.1885 8.1885 9.6347 9.6347 10.3273 10.3273 11.0790 11.0790 11.2800 11.2800 11.6171 11.6171 11.8374 11.8374 12.3174 12.3174 12.7152 12.7152 12.9234 12.9234 13.0808 13.0808 13.3021 13.3021 14.9926 14.9926 15.8712 15.8712 16.5870 16.5870 17.7996 17.7996 17.9782 17.9782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2869 PWs) bands (ev): -34.1114 -34.1114 -13.1051 -13.1051 -12.6046 -12.6046 -12.5991 -12.5991 0.4451 0.4451 0.4517 0.4517 1.2585 1.2585 1.2950 1.2950 1.3059 1.3059 7.9802 7.9802 9.7447 9.7447 10.4188 10.4188 11.0114 11.0114 11.3658 11.3658 11.5010 11.5010 11.7919 11.7919 12.3055 12.3055 12.5507 12.5507 12.8257 12.8257 13.0815 13.0815 13.5193 13.5193 15.1007 15.1007 15.8545 15.8545 17.3143 17.3143 17.5771 17.5771 17.9105 17.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2862 PWs) bands (ev): -34.1114 -34.1114 -13.1050 -13.1050 -12.6043 -12.6043 -12.5991 -12.5991 0.4461 0.4461 0.4516 0.4516 1.2595 1.2595 1.2943 1.2943 1.3061 1.3061 7.8613 7.8613 10.0357 10.0357 10.3948 10.3948 11.0150 11.0150 11.1120 11.1120 11.5159 11.5159 11.7676 11.7676 12.2709 12.2709 12.5472 12.5472 12.7166 12.7166 13.0588 13.0588 13.7798 13.7798 14.7344 14.7344 16.4885 16.4885 17.1598 17.1598 17.7583 17.7583 18.1084 18.1084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2874 PWs) bands (ev): -34.1113 -34.1113 -13.1051 -13.1051 -12.6042 -12.6042 -12.6004 -12.6004 0.4446 0.4446 0.4496 0.4496 1.2571 1.2571 1.2946 1.2946 1.3055 1.3055 8.3208 8.3208 9.7818 9.7818 10.0584 10.0584 11.0159 11.0159 11.3786 11.3786 11.6059 11.6059 12.0784 12.0784 12.2940 12.2940 12.6147 12.6147 13.0155 13.0155 13.1684 13.1684 13.3894 13.3894 14.7374 14.7374 15.1967 15.1967 16.9935 16.9935 17.5589 17.5590 17.8437 17.8438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4871 ev ! total energy = -368.66166823 Ry Harris-Foulkes estimate = -368.66166823 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.18742775 Ry hartree contribution = 51.07023278 Ry xc contribution = -111.38562800 Ry ewald contribution = -288.15871946 Ry smearing contrib. (-TS) = -0.00012579 Ry convergence has been achieved in 9 iterations Writing output data file ScInPt2.save init_run : 1.89s CPU 2.03s WALL ( 1 calls) electrons : 57.19s CPU 58.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.59s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 49.10s CPU 50.09s WALL ( 10 calls) sum_band : 7.15s CPU 7.25s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.91s CPU 0.93s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 924 calls) cegterg : 47.69s CPU 48.45s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.84s WALL ( 440 calls) addusdens : 0.73s CPU 0.73s WALL ( 10 calls) Called by *egterg: h_psi : 27.99s CPU 28.66s WALL ( 2509 calls) s_psi : 1.76s CPU 1.77s WALL ( 2509 calls) g_psi : 0.07s CPU 0.05s WALL ( 2025 calls) cdiaghg : 15.42s CPU 15.60s WALL ( 2421 calls) cegterg:over : 1.30s CPU 1.31s WALL ( 2025 calls) cegterg:upda : 1.02s CPU 1.02s WALL ( 2025 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 494 calls) cdiaghg:chol : 0.87s CPU 0.88s WALL ( 2421 calls) cdiaghg:inve : 0.60s CPU 0.57s WALL ( 2421 calls) cdiaghg:para : 1.00s CPU 0.93s WALL ( 4842 calls) Called by h_psi: h_psi:vloc : 24.31s CPU 24.81s WALL ( 2509 calls) h_psi:vnl : 3.64s CPU 3.79s WALL ( 2509 calls) add_vuspsi : 1.96s CPU 2.04s WALL ( 2509 calls) General routines calbec : 2.12s CPU 2.17s WALL ( 2949 calls) fft : 0.09s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 25.82s CPU 26.51s WALL ( 343432 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 9.16s CPU 9.67s WALL ( 343816 calls) PWSCF : 1m 3.28s CPU 1m 6.34s WALL This run was terminated on: 19:48:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=