Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:34 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 61 26 8 1874 543 91 Max 62 27 9 1878 565 93 Sum 2197 955 295 67529 19891 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.5693 a.u. unit-cell volume = 444.9592 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 48.0000 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)= 8.569295 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 Sn 14.00 118.71000 Sn( 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: 67529 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 150, 46) NL pseudopotentials 0.12 Mb ( 75, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.00 Mb ( 476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 150, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.14 Mb ( 102, 2, 46) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 37.99764, renormalised to 38.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 4.5 total cpu time spent up to now is 11.4 secs total energy = -391.07122009 Ry Harris-Foulkes estimate = -391.11842179 Ry estimated scf accuracy < 0.09703308 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -391.06192180 Ry Harris-Foulkes estimate = -391.12327980 Ry estimated scf accuracy < 0.12210223 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -391.09178967 Ry Harris-Foulkes estimate = -391.09812214 Ry estimated scf accuracy < 0.01779413 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 2.3 total cpu time spent up to now is 21.5 secs total energy = -391.09522335 Ry Harris-Foulkes estimate = -391.09525486 Ry estimated scf accuracy < 0.00010201 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 4.4 total cpu time spent up to now is 26.7 secs total energy = -391.09528687 Ry Harris-Foulkes estimate = -391.09528969 Ry estimated scf accuracy < 0.00000829 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.1 total cpu time spent up to now is 29.8 secs total energy = -391.09528749 Ry Harris-Foulkes estimate = -391.09528775 Ry estimated scf accuracy < 0.00000120 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 2.8 total cpu time spent up to now is 33.4 secs total energy = -391.09528774 Ry Harris-Foulkes estimate = -391.09528778 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 37.2 secs total energy = -391.09528776 Ry Harris-Foulkes estimate = -391.09528776 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 40.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -8.8435 -8.8435 -8.8435 -8.8435 -8.7861 -8.7861 -8.7861 -8.7861 -7.8571 -7.8571 -7.8381 -7.8381 -7.8381 -7.8381 -7.6941 -7.6941 -7.6663 -7.6663 -7.6663 -7.6663 1.6877 1.6877 7.9448 7.9448 7.9448 7.9448 8.3341 8.3341 9.9561 9.9561 9.9561 9.9561 10.7507 10.7507 15.2773 15.2773 16.0359 16.0359 16.0359 16.0359 16.0460 16.0460 16.7897 16.7898 16.7898 16.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 2526 PWs) bands (ev): -8.8380 -8.8380 -8.8367 -8.8367 -8.7882 -8.7882 -8.7865 -8.7865 -7.8497 -7.8497 -7.8324 -7.8324 -7.8319 -7.8319 -7.7004 -7.7004 -7.6792 -7.6792 -7.6776 -7.6776 1.9297 1.9297 7.4608 7.4608 8.0132 8.0132 8.3492 8.3492 9.7902 9.7902 9.9515 9.9515 11.4010 11.4010 13.5649 13.5649 14.7398 14.7398 15.2077 15.2077 16.3624 16.3624 16.7350 16.7350 16.8596 16.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2518 0.2518 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 ( 2500 PWs) bands (ev): -8.8242 -8.8242 -8.8214 -8.8214 -8.7923 -8.7923 -8.7887 -8.7887 -7.8280 -7.8280 -7.8158 -7.8158 -7.8137 -7.8137 -7.7210 -7.7210 -7.7118 -7.7118 -7.7074 -7.7074 2.6289 2.6289 6.4174 6.4174 8.1475 8.1475 8.6342 8.6342 9.5352 9.5352 10.0194 10.0194 10.8699 10.8699 13.2290 13.2290 13.4965 13.4965 14.1161 14.1161 15.6273 15.6273 16.5175 16.5175 16.5837 16.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2485 PWs) bands (ev): -8.8097 -8.8097 -8.8082 -8.8082 -8.7953 -8.7953 -8.7942 -8.7942 -7.7969 -7.7969 -7.7869 -7.7869 -7.7846 -7.7846 -7.7579 -7.7579 -7.7478 -7.7478 -7.7458 -7.7458 3.6354 3.6354 5.2905 5.2905 8.2251 8.2251 8.8536 8.8536 9.1789 9.1789 10.0785 10.0785 10.1976 10.1976 12.6231 12.6231 13.3316 13.3316 14.1075 14.1075 14.8821 14.8821 16.2988 16.2988 16.5140 16.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2526 PWs) bands (ev): -8.8380 -8.8380 -8.8367 -8.8367 -8.7882 -8.7882 -8.7865 -8.7865 -7.8497 -7.8497 -7.8324 -7.8324 -7.8319 -7.8319 -7.7004 -7.7004 -7.6792 -7.6792 -7.6776 -7.6776 1.9297 1.9297 7.4608 7.4608 8.0132 8.0132 8.3492 8.3492 9.7902 9.7902 9.9515 9.9515 11.4010 11.4010 13.5649 13.5649 14.7398 14.7398 15.2077 15.2077 16.3624 16.3624 16.7350 16.7350 16.8596 16.8596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2518 0.2518 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 ( 2541 PWs) bands (ev): -8.8430 -8.8430 -8.8286 -8.8286 -8.7901 -8.7901 -8.7860 -8.7860 -7.8481 -7.8481 -7.8377 -7.8377 -7.8229 -7.8229 -7.7015 -7.7015 -7.6962 -7.6962 -7.6667 -7.6667 2.0121 2.0121 7.3969 7.3969 8.0298 8.0298 8.3298 8.3298 9.7719 9.7719 9.8993 9.8993 11.6208 11.6208 13.4378 13.4378 14.1343 14.1343 14.2561 14.2561 16.5600 16.5600 16.6617 16.6617 17.2695 17.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 ( 2525 PWs) bands (ev): -8.8372 -8.8372 -8.8132 -8.8132 -8.7960 -8.7960 -8.7864 -8.7864 -7.8341 -7.8341 -7.8312 -7.8312 -7.8028 -7.8028 -7.7295 -7.7295 -7.7143 -7.7143 -7.6785 -7.6785 2.5658 2.5658 6.6795 6.6795 8.1453 8.1453 8.5557 8.5557 9.5115 9.5115 9.9348 9.9348 11.2894 11.2894 12.4963 12.4963 12.9394 12.9394 13.8259 13.8259 16.6320 16.6320 16.9540 16.9540 17.2748 17.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2499 PWs) bands (ev): -8.8248 -8.8248 -8.8052 -8.8052 -8.7974 -8.7974 -8.7876 -8.7876 -7.8184 -7.8184 -7.8045 -7.8045 -7.7743 -7.7743 -7.7661 -7.7661 -7.7395 -7.7395 -7.7081 -7.7081 3.5063 3.5063 5.7116 5.7116 8.2164 8.2164 8.8272 8.8272 9.1929 9.1929 9.8230 9.8230 10.2022 10.2022 12.0145 12.0145 12.4873 12.4873 14.0144 14.0144 16.3632 16.3632 17.1532 17.1532 17.3401 17.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2502 PWs) bands (ev): -8.8171 -8.8171 -8.8093 -8.8093 -8.7935 -8.7935 -8.7886 -8.7886 -7.8012 -7.8012 -7.7944 -7.7944 -7.7761 -7.7761 -7.7664 -7.7664 -7.7422 -7.7422 -7.7383 -7.7383 4.1257 4.1257 5.0970 5.0970 8.1988 8.1988 8.8300 8.8300 8.9934 8.9934 9.8172 9.8172 10.1737 10.1737 11.5715 11.5715 12.6072 12.6072 14.3851 14.3851 15.6930 15.6930 16.8686 16.8686 17.6222 17.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2492 PWs) bands (ev): -8.8268 -8.8268 -8.8054 -8.8054 -8.7991 -8.7991 -8.7872 -8.7872 -7.8204 -7.8204 -7.8131 -7.8131 -7.7877 -7.7877 -7.7497 -7.7497 -7.7310 -7.7310 -7.7050 -7.7050 3.1559 3.1559 6.0297 6.0297 8.1510 8.1510 8.7788 8.7788 9.3438 9.3438 10.0126 10.0126 10.2874 10.2874 11.6759 11.6759 13.5473 13.5473 14.5893 14.5893 15.1676 15.1676 16.5668 16.5668 18.0253 18.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5509 0.5509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2523 PWs) bands (ev): -8.8359 -8.8359 -8.8219 -8.8219 -8.7925 -8.7925 -8.7865 -8.7865 -7.8382 -7.8382 -7.8304 -7.8304 -7.8149 -7.8149 -7.7115 -7.7115 -7.7086 -7.7086 -7.6821 -7.6821 2.3273 2.3273 6.8983 6.8983 8.0767 8.0767 8.4949 8.4949 9.6277 9.6277 9.9538 9.9538 11.6962 11.6962 12.1177 12.1177 14.0125 14.0125 14.8990 14.8990 15.6990 15.6990 16.3039 16.3039 17.5858 17.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2500 PWs) bands (ev): -8.8242 -8.8242 -8.8214 -8.8214 -8.7923 -8.7923 -8.7887 -8.7887 -7.8280 -7.8280 -7.8158 -7.8158 -7.8137 -7.8137 -7.7210 -7.7210 -7.7118 -7.7118 -7.7074 -7.7074 2.6289 2.6289 6.4174 6.4174 8.1475 8.1475 8.6342 8.6342 9.5352 9.5352 10.0194 10.0194 10.8699 10.8699 13.2290 13.2290 13.4965 13.4965 14.1161 14.1161 15.6273 15.6273 16.5175 16.5175 16.5837 16.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2525 PWs) bands (ev): -8.8372 -8.8372 -8.8132 -8.8132 -8.7960 -8.7960 -8.7864 -8.7864 -7.8341 -7.8341 -7.8312 -7.8312 -7.8028 -7.8028 -7.7295 -7.7295 -7.7143 -7.7143 -7.6785 -7.6785 2.5658 2.5658 6.6795 6.6795 8.1453 8.1453 8.5557 8.5557 9.5115 9.5115 9.9348 9.9348 11.2894 11.2894 12.4963 12.4963 12.9394 12.9394 13.8259 13.8259 16.6320 16.6320 16.9540 16.9540 17.2748 17.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2501 PWs) bands (ev): -8.8420 -8.8420 -8.8039 -8.8039 -8.8005 -8.8005 -8.7862 -8.7862 -7.8384 -7.8384 -7.8286 -7.8286 -7.7833 -7.7833 -7.7574 -7.7574 -7.7165 -7.7165 -7.6661 -7.6661 2.9715 2.9715 6.5327 6.5327 8.2521 8.2521 8.6638 8.6638 9.1206 9.1206 9.9250 9.9250 11.0720 11.0720 12.0315 12.0315 12.1133 12.1133 12.7098 12.7098 15.9602 15.9602 18.2972 18.2972 18.5040 18.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2481 PWs) bands (ev): -8.8372 -8.8372 -8.8128 -8.8128 -8.7902 -8.7902 -8.7855 -8.7855 -7.8353 -7.8353 -7.8131 -7.8131 -7.7851 -7.7851 -7.7592 -7.7592 -7.7292 -7.7292 -7.6762 -7.6762 3.7896 3.7896 6.0423 6.0423 8.0467 8.0467 8.7748 8.7748 9.0027 9.0027 9.6382 9.6382 10.2169 10.2169 11.2407 11.2407 11.5368 11.5368 13.4516 13.4516 16.3156 16.3156 18.4326 18.4326 18.9541 18.9541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2508 PWs) bands (ev): -8.8279 -8.8279 -8.8185 -8.8185 -8.7881 -8.7881 -8.7828 -8.7828 -7.8235 -7.8235 -7.8053 -7.8053 -7.7892 -7.7892 -7.7518 -7.7518 -7.7347 -7.7347 -7.7034 -7.7034 4.7404 4.7404 5.2966 5.2966 7.6712 7.6712 8.5193 8.5193 9.1272 9.1272 9.4347 9.4347 10.0696 10.0696 10.9154 10.9154 11.6085 11.6085 14.0800 14.0800 17.5151 17.5151 17.7503 17.7503 18.2246 18.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2512 PWs) bands (ev): -8.8262 -8.8262 -8.8116 -8.8116 -8.7917 -8.7917 -8.7845 -8.7845 -7.8176 -7.8176 -7.8047 -7.8047 -7.7716 -7.7716 -7.7699 -7.7699 -7.7331 -7.7331 -7.7149 -7.7149 4.0708 4.0708 5.6207 5.6207 7.9665 7.9665 8.6936 8.6936 9.0977 9.0977 9.4471 9.4471 10.1794 10.1794 10.8155 10.8155 12.5040 12.5040 14.5287 14.5287 16.2637 16.2637 17.3679 17.3679 18.5758 18.5758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2492 PWs) bands (ev): -8.8268 -8.8268 -8.8054 -8.8054 -8.7991 -8.7991 -8.7872 -8.7872 -7.8204 -7.8204 -7.8131 -7.8131 -7.7877 -7.7877 -7.7497 -7.7497 -7.7310 -7.7310 -7.7050 -7.7050 3.1559 3.1559 6.0297 6.0297 8.1510 8.1510 8.7788 8.7788 9.3438 9.3438 10.0126 10.0126 10.2874 10.2874 11.6759 11.6759 13.5473 13.5473 14.5893 14.5893 15.1676 15.1676 16.5668 16.5668 18.0253 18.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5509 0.5509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2485 PWs) bands (ev): -8.8097 -8.8097 -8.8082 -8.8082 -8.7953 -8.7953 -8.7942 -8.7942 -7.7969 -7.7969 -7.7869 -7.7869 -7.7846 -7.7846 -7.7579 -7.7579 -7.7478 -7.7478 -7.7458 -7.7458 3.6354 3.6354 5.2905 5.2905 8.2251 8.2251 8.8536 8.8536 9.1789 9.1789 10.0785 10.0785 10.1976 10.1976 12.6231 12.6231 13.3316 13.3316 14.1075 14.1075 14.8821 14.8821 16.2988 16.2988 16.5140 16.5140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2499 PWs) bands (ev): -8.8248 -8.8248 -8.8052 -8.8052 -8.7974 -8.7974 -8.7876 -8.7876 -7.8184 -7.8184 -7.8045 -7.8045 -7.7743 -7.7743 -7.7661 -7.7661 -7.7395 -7.7395 -7.7081 -7.7081 3.5063 3.5063 5.7116 5.7116 8.2164 8.2164 8.8272 8.8272 9.1929 9.1929 9.8230 9.8230 10.2022 10.2022 12.0145 12.0145 12.4873 12.4873 14.0144 14.0144 16.3632 16.3632 17.1532 17.1532 17.3401 17.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2481 PWs) bands (ev): -8.8372 -8.8372 -8.8128 -8.8128 -8.7902 -8.7902 -8.7855 -8.7855 -7.8353 -7.8353 -7.8131 -7.8131 -7.7851 -7.7851 -7.7592 -7.7592 -7.7292 -7.7292 -7.6762 -7.6762 3.7896 3.7896 6.0423 6.0423 8.0467 8.0467 8.7748 8.7748 9.0027 9.0027 9.6382 9.6382 10.2169 10.2169 11.2407 11.2407 11.5368 11.5368 13.4516 13.4516 16.3156 16.3156 18.4326 18.4326 18.9541 18.9541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2490 PWs) bands (ev): -8.8414 -8.8414 -8.8203 -8.8203 -8.7872 -8.7872 -8.7824 -8.7824 -7.8407 -7.8407 -7.8143 -7.8143 -7.8000 -7.8000 -7.7460 -7.7460 -7.7263 -7.7263 -7.6636 -7.6636 4.4267 4.4267 6.0497 6.0497 7.1391 7.1391 8.9140 8.9140 9.2758 9.2758 9.9932 9.9932 10.0883 10.0883 10.6033 10.6033 10.6681 10.6681 13.0915 13.0915 15.7428 15.7428 20.0286 20.0286 20.6725 20.6725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2498 PWs) bands (ev): -8.8375 -8.8375 -8.8226 -8.8226 -8.7870 -8.7870 -8.7805 -8.7805 -7.8374 -7.8374 -7.8071 -7.8071 -7.8051 -7.8051 -7.7374 -7.7374 -7.7346 -7.7346 -7.6740 -7.6740 4.9779 4.9779 5.7956 5.7956 6.7625 6.7625 8.8618 8.8618 9.3029 9.3029 9.5557 9.5557 9.9715 9.9715 10.6757 10.6757 10.7544 10.7544 13.5355 13.5355 16.1968 16.1968 19.3697 19.3697 19.8874 19.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7446 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2508 PWs) bands (ev): -8.8279 -8.8279 -8.8185 -8.8185 -8.7881 -8.7881 -8.7828 -8.7828 -7.8235 -7.8235 -7.8053 -7.8053 -7.7892 -7.7892 -7.7518 -7.7518 -7.7347 -7.7347 -7.7034 -7.7034 4.7404 4.7404 5.2966 5.2966 7.6712 7.6712 8.5193 8.5193 9.1272 9.1272 9.4347 9.4347 10.0696 10.0696 10.9154 10.9154 11.6085 11.6085 14.0800 14.0800 17.5151 17.5151 17.7503 17.7503 18.2246 18.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2502 PWs) bands (ev): -8.8171 -8.8171 -8.8093 -8.8093 -8.7935 -8.7935 -8.7886 -8.7886 -7.8012 -7.8012 -7.7944 -7.7944 -7.7761 -7.7761 -7.7664 -7.7664 -7.7422 -7.7422 -7.7383 -7.7383 4.1257 4.1257 5.0970 5.0970 8.1988 8.1988 8.8300 8.8300 8.9934 8.9934 9.8172 9.8172 10.1737 10.1737 11.5715 11.5715 12.6072 12.6072 14.3851 14.3851 15.6930 15.6930 16.8686 16.8686 17.6222 17.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2525 PWs) bands (ev): -8.8372 -8.8372 -8.8132 -8.8132 -8.7960 -8.7960 -8.7864 -8.7864 -7.8341 -7.8341 -7.8312 -7.8312 -7.8028 -7.8028 -7.7295 -7.7295 -7.7143 -7.7143 -7.6785 -7.6785 2.5658 2.5658 6.6795 6.6795 8.1453 8.1453 8.5557 8.5557 9.5115 9.5115 9.9348 9.9348 11.2894 11.2894 12.4963 12.4963 12.9394 12.9394 13.8259 13.8259 16.6320 16.6320 16.9540 16.9540 17.2748 17.2748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2523 PWs) bands (ev): -8.8359 -8.8359 -8.8219 -8.8219 -8.7925 -8.7925 -8.7865 -8.7865 -7.8382 -7.8382 -7.8304 -7.8304 -7.8149 -7.8149 -7.7115 -7.7115 -7.7086 -7.7086 -7.6821 -7.6821 2.3273 2.3273 6.8983 6.8983 8.0767 8.0767 8.4949 8.4949 9.6277 9.6277 9.9538 9.9538 11.6962 11.6962 12.1177 12.1177 14.0125 14.0125 14.8990 14.8990 15.6990 15.6990 16.3039 16.3039 17.5859 17.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2484 PWs) bands (ev): -8.8339 -8.8339 -8.8047 -8.8047 -8.7987 -8.7987 -8.7859 -8.7859 -7.8301 -7.8301 -7.8167 -7.8167 -7.7782 -7.7782 -7.7626 -7.7626 -7.7273 -7.7273 -7.6864 -7.6864 3.2550 3.2550 6.1836 6.1836 8.1771 8.1771 8.8044 8.8044 9.2027 9.2027 9.8116 9.8116 10.3489 10.3489 11.3291 11.3291 12.6472 12.6472 14.0922 14.0922 16.3448 16.3448 17.0841 17.0841 17.7347 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2489 PWs) bands (ev): -8.8266 -8.8266 -8.8139 -8.8139 -8.7899 -8.7899 -8.7846 -8.7846 -7.8203 -7.8203 -7.8031 -7.8031 -7.7809 -7.7809 -7.7616 -7.7616 -7.7355 -7.7355 -7.7092 -7.7092 4.2552 4.2552 5.4808 5.4808 8.1238 8.1238 8.4934 8.4934 9.0406 9.0406 9.4621 9.4621 10.1568 10.1568 10.9213 10.9213 12.0101 12.0101 14.8811 14.8811 15.8337 15.8337 17.9835 17.9835 18.4626 18.4626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2499 PWs) bands (ev): -8.8248 -8.8248 -8.8052 -8.8052 -8.7974 -8.7974 -8.7876 -8.7876 -7.8184 -7.8184 -7.8045 -7.8045 -7.7743 -7.7743 -7.7661 -7.7661 -7.7395 -7.7395 -7.7081 -7.7081 3.5063 3.5063 5.7116 5.7116 8.2164 8.2164 8.8272 8.8272 9.1929 9.1929 9.8230 9.8230 10.2022 10.2022 12.0145 12.0145 12.4873 12.4873 14.0144 14.0144 16.3632 16.3632 17.1532 17.1532 17.3401 17.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2492 PWs) bands (ev): -8.8268 -8.8268 -8.8054 -8.8054 -8.7991 -8.7991 -8.7872 -8.7872 -7.8204 -7.8204 -7.8131 -7.8131 -7.7877 -7.7877 -7.7497 -7.7497 -7.7310 -7.7310 -7.7050 -7.7050 3.1559 3.1559 6.0297 6.0297 8.1510 8.1510 8.7788 8.7788 9.3438 9.3438 10.0126 10.0126 10.2874 10.2874 11.6759 11.6759 13.5473 13.5473 14.5893 14.5893 15.1676 15.1676 16.5668 16.5668 18.0253 18.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5509 0.5509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2484 PWs) bands (ev): -8.8339 -8.8339 -8.8047 -8.8047 -8.7987 -8.7987 -8.7859 -8.7859 -7.8301 -7.8301 -7.8167 -7.8167 -7.7782 -7.7782 -7.7626 -7.7626 -7.7273 -7.7273 -7.6864 -7.6864 3.2550 3.2550 6.1836 6.1836 8.1771 8.1771 8.8044 8.8044 9.2027 9.2027 9.8116 9.8116 10.3489 10.3489 11.3291 11.3291 12.6472 12.6472 14.0922 14.0922 16.3448 16.3448 17.0841 17.0841 17.7347 17.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2481 PWs) bands (ev): -8.8372 -8.8372 -8.8128 -8.8128 -8.7902 -8.7902 -8.7855 -8.7855 -7.8353 -7.8353 -7.8131 -7.8131 -7.7851 -7.7851 -7.7592 -7.7592 -7.7292 -7.7292 -7.6762 -7.6762 3.7896 3.7896 6.0423 6.0423 8.0467 8.0467 8.7748 8.7748 9.0027 9.0027 9.6382 9.6382 10.2169 10.2169 11.2407 11.2407 11.5368 11.5368 13.4516 13.4516 16.3156 16.3156 18.4326 18.4326 18.9541 18.9541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2493 PWs) bands (ev): -8.8348 -8.8348 -8.8198 -8.8198 -8.7872 -8.7872 -8.7820 -8.7820 -7.8335 -7.8335 -7.8081 -7.8081 -7.7957 -7.7957 -7.7471 -7.7471 -7.7323 -7.7323 -7.6836 -7.6836 4.6332 4.6332 5.7718 5.7718 7.3709 7.3709 8.5404 8.5404 9.2306 9.2306 9.3489 9.3489 10.1950 10.1950 10.4778 10.4778 11.3441 11.3441 14.0787 14.0787 16.6109 16.6109 17.7301 17.7301 19.8800 19.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2504 PWs) bands (ev): -8.8297 -8.8297 -8.8210 -8.8210 -8.7871 -8.7871 -8.7810 -8.7810 -7.8246 -7.8246 -7.8148 -7.8148 -7.7787 -7.7787 -7.7630 -7.7630 -7.7187 -7.7187 -7.7063 -7.7063 5.1769 5.1769 5.2931 5.2931 7.3918 7.3918 8.1521 8.1521 9.2269 9.2269 9.3569 9.3569 10.0810 10.0810 10.5291 10.5291 11.4794 11.4794 14.9450 14.9450 16.5095 16.5095 17.8691 17.8691 19.1752 19.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2489 PWs) bands (ev): -8.8266 -8.8266 -8.8139 -8.8139 -8.7899 -8.7899 -8.7846 -8.7846 -7.8203 -7.8203 -7.8031 -7.8031 -7.7809 -7.7809 -7.7616 -7.7616 -7.7355 -7.7355 -7.7092 -7.7092 4.2552 4.2552 5.4808 5.4808 8.1238 8.1238 8.4934 8.4934 9.0406 9.0406 9.4621 9.4621 10.1568 10.1568 10.9213 10.9213 12.0101 12.0101 14.8811 14.8811 15.8337 15.8337 17.9835 17.9835 18.4626 18.4626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2502 PWs) bands (ev): -8.8171 -8.8171 -8.8093 -8.8093 -8.7935 -8.7935 -8.7886 -8.7886 -7.8012 -7.8012 -7.7944 -7.7944 -7.7761 -7.7761 -7.7664 -7.7664 -7.7422 -7.7422 -7.7383 -7.7383 4.1257 4.1257 5.0970 5.0970 8.1988 8.1988 8.8300 8.8300 8.9934 8.9934 9.8172 9.8172 10.1737 10.1737 11.5715 11.5715 12.6072 12.6072 14.3851 14.3851 15.6930 15.6930 16.8686 16.8686 17.6222 17.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2489 PWs) bands (ev): -8.8266 -8.8266 -8.8139 -8.8139 -8.7899 -8.7899 -8.7846 -8.7846 -7.8203 -7.8203 -7.8031 -7.8031 -7.7809 -7.7809 -7.7616 -7.7616 -7.7355 -7.7355 -7.7092 -7.7092 4.2552 4.2552 5.4808 5.4808 8.1238 8.1238 8.4934 8.4934 9.0406 9.0406 9.4621 9.4621 10.1568 10.1568 10.9213 10.9213 12.0101 12.0101 14.8811 14.8811 15.8337 15.8337 17.9835 17.9835 18.4626 18.4626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2493 PWs) bands (ev): -8.8348 -8.8348 -8.8198 -8.8198 -8.7872 -8.7872 -8.7820 -8.7820 -7.8335 -7.8335 -7.8081 -7.8081 -7.7957 -7.7957 -7.7471 -7.7471 -7.7323 -7.7323 -7.6836 -7.6836 4.6332 4.6332 5.7718 5.7718 7.3709 7.3709 8.5404 8.5404 9.2306 9.2306 9.3489 9.3489 10.1950 10.1950 10.4778 10.4778 11.3441 11.3441 14.0787 14.0787 16.6109 16.6109 17.7301 17.7301 19.8800 19.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2498 PWs) bands (ev): -8.8375 -8.8375 -8.8226 -8.8226 -8.7870 -8.7870 -8.7805 -8.7805 -7.8374 -7.8374 -7.8071 -7.8071 -7.8051 -7.8051 -7.7374 -7.7374 -7.7346 -7.7346 -7.6740 -7.6740 4.9779 4.9779 5.7956 5.7956 6.7625 6.7625 8.8618 8.8618 9.3029 9.3029 9.5557 9.5557 9.9715 9.9715 10.6757 10.6757 10.7544 10.7544 13.5355 13.5355 16.1968 16.1968 19.3697 19.3697 19.8874 19.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7446 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2508 PWs) bands (ev): -8.8279 -8.8279 -8.8185 -8.8185 -8.7881 -8.7881 -8.7828 -8.7828 -7.8235 -7.8235 -7.8053 -7.8053 -7.7892 -7.7892 -7.7518 -7.7518 -7.7347 -7.7347 -7.7034 -7.7034 4.7404 4.7404 5.2966 5.2966 7.6712 7.6712 8.5193 8.5193 9.1272 9.1272 9.4347 9.4347 10.0696 10.0696 10.9154 10.9154 11.6085 11.6085 14.0800 14.0800 17.5151 17.5151 17.7503 17.7503 18.2246 18.2246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2489 PWs) bands (ev): -8.8266 -8.8266 -8.8139 -8.8139 -8.7899 -8.7899 -8.7846 -8.7846 -7.8203 -7.8203 -7.8031 -7.8031 -7.7809 -7.7809 -7.7616 -7.7616 -7.7355 -7.7355 -7.7092 -7.7092 4.2552 4.2552 5.4808 5.4808 8.1238 8.1238 8.4934 8.4934 9.0406 9.0406 9.4621 9.4621 10.1568 10.1568 10.9213 10.9213 12.0101 12.0101 14.8811 14.8811 15.8337 15.8337 17.9835 17.9835 18.4626 18.4626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2512 PWs) bands (ev): -8.8262 -8.8262 -8.8116 -8.8116 -8.7917 -8.7917 -8.7845 -8.7845 -7.8176 -7.8176 -7.8047 -7.8047 -7.7716 -7.7716 -7.7699 -7.7699 -7.7331 -7.7331 -7.7149 -7.7149 4.0708 4.0708 5.6207 5.6207 7.9665 7.9665 8.6936 8.6936 9.0977 9.0977 9.4471 9.4471 10.1794 10.1794 10.8155 10.8155 12.5040 12.5040 14.5287 14.5287 16.2637 16.2637 17.3679 17.3679 18.5758 18.5758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2504 PWs) bands (ev): -8.8297 -8.8297 -8.8210 -8.8210 -8.7871 -8.7871 -8.7810 -8.7810 -7.8246 -7.8246 -7.8148 -7.8148 -7.7787 -7.7787 -7.7630 -7.7630 -7.7187 -7.7187 -7.7063 -7.7063 5.1769 5.1769 5.2931 5.2931 7.3918 7.3918 8.1521 8.1521 9.2269 9.2269 9.3569 9.3569 10.0810 10.0810 10.5291 10.5291 11.4794 11.4794 14.9450 14.9450 16.5095 16.5095 17.8691 17.8691 19.1752 19.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5500 ev ! total energy = -391.09528776 Ry Harris-Foulkes estimate = -391.09528776 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.31777286 Ry hartree contribution = 79.76492440 Ry xc contribution = -120.10015895 Ry ewald contribution = -258.44211266 Ry smearing contrib. (-TS) = -0.00016769 Ry convergence has been achieved in 9 iterations Writing output data file Sn2Pt.save init_run : 1.32s CPU 1.39s WALL ( 1 calls) electrons : 36.00s CPU 36.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.11s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.57s CPU 30.21s WALL ( 10 calls) sum_band : 5.72s CPU 5.80s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.66s CPU 0.68s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 924 calls) cegterg : 28.56s CPU 29.05s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.33s WALL ( 440 calls) addusdens : 0.48s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 19.21s CPU 19.54s WALL ( 1792 calls) s_psi : 0.83s CPU 0.87s WALL ( 1792 calls) g_psi : 0.03s CPU 0.03s WALL ( 1308 calls) cdiaghg : 7.68s CPU 7.71s WALL ( 1704 calls) cegterg:over : 0.62s CPU 0.63s WALL ( 1308 calls) cegterg:upda : 0.39s CPU 0.44s WALL ( 1308 calls) cegterg:last : 0.21s CPU 0.20s WALL ( 440 calls) cdiaghg:chol : 0.42s CPU 0.43s WALL ( 1704 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 1704 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 3408 calls) Called by h_psi: h_psi:vloc : 17.34s CPU 17.59s WALL ( 1792 calls) h_psi:vnl : 1.86s CPU 1.93s WALL ( 1792 calls) add_vuspsi : 1.06s CPU 1.04s WALL ( 1792 calls) General routines calbec : 0.94s CPU 1.16s WALL ( 2232 calls) fft : 0.09s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 19.06s CPU 19.41s WALL ( 254780 calls) interpolate : 0.05s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 6.73s CPU 7.15s WALL ( 255164 calls) PWSCF : 40.49s CPU 43.47s WALL This run was terminated on: 21: 8:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=