Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:47:26 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 45 12 2659 1189 181 Max 77 46 13 2663 1210 187 Sum 2749 1627 463 95801 43215 6615 bravais-lattice index = 14 lattice parameter (alat) = 8.5786 a.u. unit-cell volume = 446.4179 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.578648 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 95801 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 43215 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 308, 68) NL pseudopotentials 0.32 Mb ( 154, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2662) G-vector shells 0.00 Mb ( 608) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 308, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.28 Mb ( 136, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 55.99813, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 13.7 secs total energy = -742.36893067 Ry Harris-Foulkes estimate = -743.92551073 Ry estimated scf accuracy < 1.81250163 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 23.0 secs total energy = -741.45866251 Ry Harris-Foulkes estimate = -749.73065325 Ry estimated scf accuracy < 36.89120955 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.8 total cpu time spent up to now is 31.9 secs total energy = -743.64606518 Ry Harris-Foulkes estimate = -743.68215980 Ry estimated scf accuracy < 0.13463449 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.2 total cpu time spent up to now is 38.9 secs total energy = -743.65834811 Ry Harris-Foulkes estimate = -743.68500214 Ry estimated scf accuracy < 0.13558593 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.5 secs total energy = -743.67301028 Ry Harris-Foulkes estimate = -743.67408694 Ry estimated scf accuracy < 0.00867526 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.7 total cpu time spent up to now is 51.9 secs total energy = -743.67244777 Ry Harris-Foulkes estimate = -743.67356044 Ry estimated scf accuracy < 0.00727649 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.4 total cpu time spent up to now is 58.2 secs total energy = -743.67308857 Ry Harris-Foulkes estimate = -743.67315143 Ry estimated scf accuracy < 0.00035273 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 3.7 total cpu time spent up to now is 65.9 secs total energy = -743.67314471 Ry Harris-Foulkes estimate = -743.67314727 Ry estimated scf accuracy < 0.00001959 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 2.2 total cpu time spent up to now is 72.7 secs total energy = -743.67314664 Ry Harris-Foulkes estimate = -743.67314676 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 3.2 total cpu time spent up to now is 82.1 secs total energy = -743.67314674 Ry Harris-Foulkes estimate = -743.67314675 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-11, avg # of iterations = 1.6 total cpu time spent up to now is 88.5 secs total energy = -743.67314673 Ry Harris-Foulkes estimate = -743.67314674 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 94.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5329 PWs) bands (ev): -68.6601 -68.6601 -68.6540 -68.6540 -62.3681 -62.3681 -37.5013 -37.5013 -37.4782 -37.4782 -33.0427 -33.0427 -33.0427 -33.0427 -33.0100 -33.0100 -33.0100 -33.0100 -32.1603 -32.1603 -30.9572 -30.9572 -30.9572 -30.9572 4.3556 4.3556 10.5711 10.5711 10.6329 10.6329 10.6329 10.6329 11.5113 11.5113 11.5113 11.5113 13.2800 13.2800 13.2800 13.2800 13.5184 13.5184 14.3818 14.3818 14.3818 14.3818 15.0809 15.0809 15.1031 15.1031 15.1031 15.1031 15.7926 15.7926 16.0685 16.0685 16.0685 16.0685 17.8146 17.8146 18.3868 18.3868 18.3868 18.3868 20.7760 20.7760 21.0512 21.0512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0033 0.0033 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 ( 5375 PWs) bands (ev): -68.6597 -68.6597 -68.6543 -68.6543 -62.3728 -62.3728 -37.5007 -37.5007 -37.4792 -37.4792 -33.0425 -33.0425 -33.0416 -33.0416 -33.0116 -33.0116 -33.0112 -33.0112 -32.1596 -32.1596 -30.9577 -30.9577 -30.9572 -30.9572 4.5254 4.5254 10.4144 10.4144 10.6517 10.6517 10.6862 10.6862 11.6244 11.6244 11.6330 11.6330 13.2132 13.2132 13.2343 13.2343 13.4718 13.4718 14.0022 14.0022 14.0686 14.0686 14.3931 14.3931 15.2476 15.2476 15.2527 15.2527 16.0018 16.0018 16.0064 16.0064 16.0852 16.0852 17.9746 17.9746 18.3968 18.3968 18.4020 18.4020 19.9831 19.9831 20.7074 20.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3113 0.3113 0.2447 0.2447 0.0010 0.0010 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 ( 5387 PWs) bands (ev): -68.6589 -68.6589 -68.6551 -68.6551 -62.3745 -62.3745 -37.4977 -37.4977 -37.4826 -37.4826 -33.0396 -33.0396 -33.0372 -33.0372 -33.0165 -33.0165 -33.0160 -33.0160 -32.1580 -32.1580 -30.9585 -30.9585 -30.9568 -30.9568 4.9602 4.9602 10.0155 10.0155 10.8139 10.8139 10.8413 10.8413 11.9102 11.9102 11.9420 11.9420 12.9300 12.9300 13.0208 13.0208 13.1801 13.1801 13.3301 13.3301 13.5382 13.5382 13.6025 13.6025 15.3438 15.3438 15.3642 15.3642 15.9716 15.9716 15.9750 15.9750 16.5811 16.5811 17.3299 17.3299 18.1913 18.1913 18.4160 18.4160 20.2698 20.2698 20.4428 20.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8067 0.8067 0.7650 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5399 PWs) bands (ev): -68.6576 -68.6576 -68.6563 -68.6563 -62.3758 -62.3758 -37.4931 -37.4931 -37.4876 -37.4876 -33.0335 -33.0335 -33.0309 -33.0309 -33.0237 -33.0237 -33.0234 -33.0234 -32.1567 -32.1567 -30.9591 -30.9591 -30.9565 -30.9565 5.3905 5.3905 9.6303 9.6303 11.0073 11.0073 11.0154 11.0154 12.2395 12.2395 12.2633 12.2633 12.5218 12.5218 12.7576 12.7576 12.8200 12.8200 12.8643 12.8643 13.1346 13.1346 13.3552 13.3552 15.3132 15.3132 15.3525 15.3525 16.0017 16.0017 16.0231 16.0231 16.1616 16.1616 17.2439 17.2439 18.2669 18.2669 18.4444 18.4444 19.9155 19.9155 20.0128 20.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3136 0.3136 0.0866 0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5375 PWs) bands (ev): -68.6597 -68.6597 -68.6543 -68.6543 -62.3728 -62.3728 -37.5007 -37.5007 -37.4792 -37.4792 -33.0425 -33.0425 -33.0416 -33.0416 -33.0116 -33.0116 -33.0112 -33.0112 -32.1596 -32.1596 -30.9577 -30.9577 -30.9572 -30.9572 4.5254 4.5254 10.4144 10.4144 10.6517 10.6517 10.6862 10.6862 11.6244 11.6244 11.6330 11.6330 13.2132 13.2132 13.2343 13.2343 13.4718 13.4718 14.0022 14.0022 14.0686 14.0686 14.3931 14.3931 15.2476 15.2476 15.2527 15.2527 16.0018 16.0018 16.0064 16.0064 16.0852 16.0852 17.9746 17.9746 18.3968 18.3968 18.4020 18.4020 19.9831 19.9831 20.7074 20.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3113 0.3113 0.2447 0.2447 0.0010 0.0010 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 ( 5377 PWs) bands (ev): -68.6597 -68.6597 -68.6543 -68.6543 -62.3731 -62.3731 -37.5004 -37.5004 -37.4795 -37.4795 -33.0453 -33.0453 -33.0383 -33.0383 -33.0149 -33.0149 -33.0088 -33.0088 -32.1594 -32.1594 -30.9575 -30.9575 -30.9574 -30.9574 4.5806 4.5806 10.2119 10.2119 10.7693 10.7693 10.8090 10.8090 11.6006 11.6006 11.6892 11.6892 13.1863 13.1863 13.2167 13.2167 13.4200 13.4200 13.7148 13.7148 14.3646 14.3646 14.7045 14.7045 14.7062 14.7062 15.3498 15.3498 15.8508 15.8508 15.9560 15.9560 16.0415 16.0415 17.9543 17.9543 18.2241 18.2241 18.4592 18.4592 20.3008 20.3008 20.6418 20.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9291 0.9291 0.0239 0.0239 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 ( 5392 PWs) bands (ev): -68.6590 -68.6590 -68.6549 -68.6549 -62.3749 -62.3749 -37.4983 -37.4983 -37.4820 -37.4820 -33.0458 -33.0458 -33.0331 -33.0331 -33.0208 -33.0208 -33.0096 -33.0096 -32.1581 -32.1581 -30.9582 -30.9582 -30.9571 -30.9571 4.9237 4.9237 9.9294 9.9294 10.9089 10.9089 10.9927 10.9927 11.7850 11.7850 11.8959 11.8959 12.8632 12.8632 13.0271 13.0271 13.1865 13.1865 13.4231 13.4231 13.8381 13.8381 13.9876 13.9876 14.8725 14.8725 15.4805 15.4805 15.8642 15.8642 15.8798 15.8798 16.3439 16.3439 17.2610 17.2610 17.7714 17.7714 18.5216 18.5216 20.2857 20.2857 20.6792 20.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5390 PWs) bands (ev): -68.6580 -68.6580 -68.6559 -68.6559 -62.3750 -62.3750 -37.4945 -37.4945 -37.4861 -37.4861 -33.0422 -33.0422 -33.0287 -33.0287 -33.0262 -33.0262 -33.0142 -33.0142 -32.1567 -32.1567 -30.9588 -30.9588 -30.9568 -30.9568 5.3601 5.3601 9.7593 9.7593 10.9168 10.9168 11.1617 11.1617 12.0225 12.0225 12.1315 12.1315 12.4780 12.4780 12.7626 12.7626 12.9933 12.9933 13.0083 13.0083 13.2835 13.2835 13.5613 13.5613 15.1149 15.1149 15.3395 15.3395 15.8874 15.8874 15.9098 15.9098 16.2949 16.2949 16.7842 16.7842 17.5166 17.5166 18.4385 18.4385 20.3387 20.3387 21.0571 21.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5395 PWs) bands (ev): -68.6571 -68.6571 -68.6568 -68.6568 -62.3756 -62.3756 -37.4911 -37.4911 -37.4896 -37.4896 -33.0374 -33.0374 -33.0337 -33.0337 -33.0216 -33.0216 -33.0193 -33.0193 -32.1563 -32.1563 -30.9590 -30.9590 -30.9567 -30.9567 5.5183 5.5183 9.7365 9.7365 10.9038 10.9038 11.1159 11.1159 11.9825 11.9825 12.3839 12.3839 12.5043 12.5043 12.6570 12.6570 12.8120 12.8120 12.9194 12.9194 13.1014 13.1014 13.3837 13.3837 15.1313 15.1313 15.3359 15.3359 15.8618 15.8618 15.9991 15.9991 16.0551 16.0551 16.9776 16.9776 17.5186 17.5186 18.2479 18.2479 20.2795 20.2795 20.9860 20.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3561 0.3561 0.0089 0.0089 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 ( 5405 PWs) bands (ev): -68.6583 -68.6583 -68.6556 -68.6556 -62.3764 -62.3764 -37.4958 -37.4958 -37.4848 -37.4848 -33.0422 -33.0422 -33.0298 -33.0298 -33.0252 -33.0252 -33.0136 -33.0136 -32.1572 -32.1572 -30.9587 -30.9587 -30.9569 -30.9569 5.2219 5.2219 9.8963 9.8963 10.8740 10.8740 11.0148 11.0148 11.8900 11.8900 12.1997 12.1997 12.6408 12.6408 12.7930 12.7930 12.9269 12.9269 13.1528 13.1528 13.2875 13.2875 13.7218 13.7218 14.9271 14.9271 15.5826 15.5826 15.8615 15.8615 15.9634 15.9634 16.5197 16.5197 17.0977 17.0977 17.7428 17.7428 18.1142 18.1142 20.1733 20.1733 21.1660 21.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8840 0.8840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5394 PWs) bands (ev): -68.6593 -68.6593 -68.6547 -68.6547 -62.3749 -62.3749 -37.4991 -37.4991 -37.4811 -37.4811 -33.0438 -33.0438 -33.0367 -33.0367 -33.0172 -33.0172 -33.0108 -33.0108 -32.1586 -32.1586 -30.9581 -30.9581 -30.9571 -30.9571 4.7832 4.7832 10.1444 10.1444 10.6899 10.6899 10.9160 10.9160 11.7083 11.7083 11.8570 11.8570 13.0547 13.0547 13.1205 13.1205 13.4032 13.4032 13.4536 13.4536 13.6244 13.6244 14.2407 14.2407 14.7502 14.7502 15.6823 15.6823 15.8867 15.8867 15.9296 15.9296 16.5370 16.5370 17.6647 17.6647 18.0144 18.0144 18.3955 18.3955 19.9284 19.9284 20.2818 20.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5387 PWs) bands (ev): -68.6589 -68.6589 -68.6551 -68.6551 -62.3745 -62.3745 -37.4977 -37.4977 -37.4826 -37.4826 -33.0396 -33.0396 -33.0372 -33.0372 -33.0165 -33.0165 -33.0160 -33.0160 -32.1580 -32.1580 -30.9585 -30.9585 -30.9568 -30.9568 4.9602 4.9602 10.0155 10.0155 10.8139 10.8139 10.8413 10.8413 11.9102 11.9102 11.9420 11.9420 12.9300 12.9300 13.0208 13.0208 13.1801 13.1801 13.3301 13.3301 13.5382 13.5382 13.6025 13.6025 15.3438 15.3438 15.3642 15.3642 15.9716 15.9716 15.9750 15.9750 16.5811 16.5811 17.3299 17.3299 18.1913 18.1913 18.4160 18.4160 20.2698 20.2698 20.4428 20.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8068 0.8068 0.7650 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5392 PWs) bands (ev): -68.6590 -68.6590 -68.6549 -68.6549 -62.3749 -62.3749 -37.4983 -37.4983 -37.4820 -37.4820 -33.0458 -33.0458 -33.0331 -33.0331 -33.0208 -33.0208 -33.0096 -33.0096 -32.1581 -32.1581 -30.9582 -30.9582 -30.9571 -30.9571 4.9237 4.9237 9.9294 9.9294 10.9089 10.9089 10.9927 10.9927 11.7850 11.7850 11.8959 11.8959 12.8632 12.8632 13.0271 13.0271 13.1865 13.1865 13.4231 13.4231 13.8381 13.8381 13.9876 13.9876 14.8725 14.8725 15.4805 15.4805 15.8642 15.8642 15.8798 15.8798 16.3439 16.3439 17.2610 17.2610 17.7714 17.7714 18.5216 18.5216 20.2857 20.2857 20.6792 20.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5409 PWs) bands (ev): -68.6588 -68.6588 -68.6551 -68.6551 -62.3766 -62.3766 -37.4977 -37.4977 -37.4830 -37.4830 -33.0504 -33.0504 -33.0277 -33.0277 -33.0263 -33.0263 -33.0062 -33.0062 -32.1574 -32.1574 -30.9581 -30.9581 -30.9575 -30.9575 5.1375 5.1375 9.6487 9.6487 11.2407 11.2407 11.2928 11.2928 11.8213 11.8213 11.8823 11.8823 12.4393 12.4393 12.9340 12.9340 13.0640 13.0640 13.5834 13.5834 14.1272 14.1272 14.1559 14.1559 14.3579 14.3579 15.3506 15.3506 15.4282 15.4282 15.7014 15.7014 16.0480 16.0480 17.0682 17.0682 17.1071 17.1071 18.2630 18.2630 19.8918 19.8918 21.8922 21.8922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5399 PWs) bands (ev): -68.6582 -68.6582 -68.6557 -68.6557 -62.3758 -62.3758 -37.4954 -37.4954 -37.4854 -37.4854 -33.0504 -33.0504 -33.0323 -33.0323 -33.0221 -33.0221 -33.0072 -33.0072 -32.1563 -32.1563 -30.9584 -30.9584 -30.9574 -30.9574 5.4685 5.4685 9.6207 9.6207 11.2793 11.2793 11.5065 11.5065 11.8050 11.8050 12.0163 12.0163 12.1989 12.1989 12.7632 12.7632 12.9236 12.9236 13.3522 13.3522 13.6061 13.6061 13.7606 13.7606 14.7014 14.7014 15.1316 15.1316 15.5493 15.5493 15.6704 15.6704 16.0793 16.0793 16.3929 16.3929 16.6450 16.6450 18.4361 18.4361 20.2881 20.2881 22.0020 22.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5400 PWs) bands (ev): -68.6573 -68.6573 -68.6566 -68.6566 -62.3761 -62.3761 -37.4920 -37.4920 -37.4889 -37.4889 -33.0455 -33.0455 -33.0377 -33.0377 -33.0171 -33.0171 -33.0125 -33.0125 -32.1557 -32.1557 -30.9586 -30.9586 -30.9573 -30.9573 5.6592 5.6592 9.9609 9.9609 10.7399 10.7399 11.4422 11.4422 11.6508 11.6508 12.2423 12.2423 12.4380 12.4380 12.7474 12.7474 12.9077 12.9077 13.0926 13.0926 13.1599 13.1599 13.3840 13.3840 14.9444 14.9444 15.1105 15.1105 15.6191 15.6191 15.9275 15.9275 16.0104 16.0104 16.2176 16.2176 16.4536 16.4536 18.5356 18.5356 21.6001 21.6001 22.0814 22.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.1947 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5394 PWs) bands (ev): -68.6575 -68.6575 -68.6564 -68.6564 -62.3755 -62.3755 -37.4927 -37.4927 -37.4881 -37.4881 -33.0426 -33.0426 -33.0351 -33.0351 -33.0208 -33.0208 -33.0138 -33.0138 -32.1561 -32.1561 -30.9586 -30.9586 -30.9572 -30.9572 5.5379 5.5379 10.0927 10.0927 10.6759 10.6759 11.1290 11.1290 11.7236 11.7236 12.4284 12.4284 12.5014 12.5014 12.6641 12.6641 12.8184 12.8184 12.9770 12.9770 13.1715 13.1715 13.5481 13.5481 14.8549 14.8549 15.4339 15.4339 15.7463 15.7463 16.0321 16.0321 16.2155 16.2155 16.3737 16.3737 16.8963 16.8963 18.3853 18.3853 21.2910 21.2910 21.8169 21.8169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0465 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5405 PWs) bands (ev): -68.6583 -68.6583 -68.6556 -68.6556 -62.3764 -62.3764 -37.4958 -37.4958 -37.4848 -37.4848 -33.0422 -33.0422 -33.0298 -33.0298 -33.0252 -33.0252 -33.0136 -33.0136 -32.1572 -32.1572 -30.9587 -30.9587 -30.9569 -30.9569 5.2219 5.2219 9.8963 9.8963 10.8740 10.8740 11.0148 11.0148 11.8900 11.8900 12.1997 12.1997 12.6408 12.6408 12.7930 12.7930 12.9269 12.9269 13.1528 13.1528 13.2875 13.2875 13.7218 13.7218 14.9271 14.9271 15.5826 15.5826 15.8615 15.8615 15.9634 15.9634 16.5197 16.5197 17.0977 17.0977 17.7428 17.7428 18.1142 18.1142 20.1733 20.1733 21.1660 21.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8840 0.8840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5399 PWs) bands (ev): -68.6576 -68.6576 -68.6563 -68.6563 -62.3758 -62.3758 -37.4931 -37.4931 -37.4876 -37.4876 -33.0335 -33.0335 -33.0309 -33.0309 -33.0237 -33.0237 -33.0234 -33.0234 -32.1567 -32.1567 -30.9591 -30.9591 -30.9565 -30.9565 5.3905 5.3905 9.6303 9.6303 11.0073 11.0073 11.0154 11.0154 12.2395 12.2395 12.2633 12.2633 12.5218 12.5218 12.7576 12.7576 12.8200 12.8200 12.8643 12.8643 13.1346 13.1346 13.3552 13.3552 15.3132 15.3132 15.3525 15.3525 16.0017 16.0017 16.0231 16.0231 16.1616 16.1616 17.2439 17.2439 18.2669 18.2669 18.4444 18.4444 19.9155 19.9155 20.0128 20.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3136 0.3136 0.0866 0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5390 PWs) bands (ev): -68.6580 -68.6580 -68.6559 -68.6559 -62.3750 -62.3750 -37.4945 -37.4945 -37.4861 -37.4861 -33.0422 -33.0422 -33.0287 -33.0287 -33.0262 -33.0262 -33.0142 -33.0142 -32.1567 -32.1567 -30.9588 -30.9588 -30.9568 -30.9568 5.3601 5.3601 9.7593 9.7593 10.9168 10.9168 11.1617 11.1617 12.0225 12.0225 12.1315 12.1315 12.4780 12.4780 12.7626 12.7626 12.9933 12.9933 13.0083 13.0083 13.2835 13.2835 13.5613 13.5613 15.1149 15.1149 15.3395 15.3395 15.8874 15.8874 15.9098 15.9098 16.2949 16.2949 16.7842 16.7842 17.5166 17.5166 18.4385 18.4385 20.3387 20.3387 21.0571 21.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5399 PWs) bands (ev): -68.6582 -68.6582 -68.6557 -68.6557 -62.3758 -62.3758 -37.4954 -37.4954 -37.4854 -37.4854 -33.0504 -33.0504 -33.0323 -33.0323 -33.0221 -33.0221 -33.0072 -33.0072 -32.1563 -32.1563 -30.9584 -30.9584 -30.9574 -30.9574 5.4685 5.4685 9.6207 9.6207 11.2793 11.2793 11.5065 11.5065 11.8050 11.8050 12.0163 12.0163 12.1989 12.1989 12.7632 12.7632 12.9236 12.9236 13.3522 13.3522 13.6061 13.6061 13.7606 13.7606 14.7014 14.7014 15.1316 15.1316 15.5493 15.5493 15.6704 15.6704 16.0793 16.0793 16.3929 16.3929 16.6450 16.6450 18.4361 18.4361 20.2881 20.2881 22.0020 22.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5422 PWs) bands (ev): -68.6581 -68.6581 -68.6558 -68.6558 -62.3780 -62.3780 -37.4954 -37.4954 -37.4857 -37.4857 -33.0544 -33.0544 -33.0353 -33.0353 -33.0191 -33.0191 -33.0041 -33.0041 -32.1558 -32.1558 -30.9585 -30.9585 -30.9576 -30.9576 5.6389 5.6389 9.5142 9.5142 11.5896 11.5896 11.7406 11.7406 11.7660 11.7660 11.9179 11.9179 12.0707 12.0707 12.6965 12.6965 12.7180 12.7180 13.6150 13.6150 13.7210 13.7210 13.8443 13.8443 14.3452 14.3452 14.9060 14.9060 15.3743 15.3743 15.4700 15.4700 15.9863 15.9863 16.2218 16.2218 16.2352 16.2352 18.0967 18.0967 19.7529 19.7529 23.7111 23.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5862 0.5862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5412 PWs) bands (ev): -68.6578 -68.6578 -68.6561 -68.6561 -62.3772 -62.3772 -37.4941 -37.4941 -37.4870 -37.4870 -33.0525 -33.0525 -33.0374 -33.0374 -33.0172 -33.0172 -33.0061 -33.0061 -32.1555 -32.1555 -30.9585 -30.9585 -30.9576 -30.9576 5.7225 5.7225 9.6835 9.6835 11.2640 11.2640 11.4823 11.4823 11.8100 11.8100 12.1103 12.1103 12.3248 12.3248 12.6558 12.6558 12.7357 12.7357 13.3675 13.3675 13.4275 13.4275 13.5743 13.5743 14.6750 14.6750 14.8754 14.8754 15.4280 15.4280 15.6047 15.6047 15.9823 15.9823 16.0980 16.0980 16.1099 16.1099 18.3816 18.3816 20.2119 20.2119 23.6423 23.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6551 0.6551 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5400 PWs) bands (ev): -68.6573 -68.6573 -68.6566 -68.6566 -62.3761 -62.3761 -37.4920 -37.4920 -37.4889 -37.4889 -33.0455 -33.0455 -33.0377 -33.0377 -33.0171 -33.0171 -33.0125 -33.0125 -32.1557 -32.1557 -30.9586 -30.9586 -30.9573 -30.9573 5.6592 5.6592 9.9609 9.9609 10.7399 10.7399 11.4422 11.4422 11.6508 11.6508 12.2423 12.2423 12.4380 12.4380 12.7474 12.7474 12.9077 12.9077 13.0926 13.0926 13.1599 13.1599 13.3840 13.3840 14.9444 14.9444 15.1105 15.1105 15.6191 15.6191 15.9275 15.9275 16.0104 16.0104 16.2176 16.2176 16.4536 16.4536 18.5356 18.5356 21.6001 21.6001 22.0814 22.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.1947 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5395 PWs) bands (ev): -68.6571 -68.6571 -68.6568 -68.6568 -62.3756 -62.3756 -37.4911 -37.4911 -37.4896 -37.4896 -33.0374 -33.0374 -33.0337 -33.0337 -33.0216 -33.0216 -33.0193 -33.0193 -32.1563 -32.1563 -30.9590 -30.9590 -30.9567 -30.9567 5.5183 5.5183 9.7365 9.7365 10.9038 10.9038 11.1159 11.1159 11.9825 11.9825 12.3839 12.3839 12.5043 12.5043 12.6570 12.6570 12.8120 12.8120 12.9194 12.9194 13.1014 13.1014 13.3837 13.3837 15.1313 15.1313 15.3359 15.3359 15.8618 15.8618 15.9991 15.9991 16.0551 16.0551 16.9776 16.9776 17.5186 17.5186 18.2479 18.2479 20.2795 20.2795 20.9860 20.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3562 0.3562 0.0089 0.0089 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 ( 5392 PWs) bands (ev): -68.6590 -68.6590 -68.6549 -68.6549 -62.3749 -62.3749 -37.4983 -37.4983 -37.4820 -37.4820 -33.0458 -33.0458 -33.0331 -33.0331 -33.0208 -33.0208 -33.0096 -33.0096 -32.1581 -32.1581 -30.9582 -30.9582 -30.9571 -30.9571 4.9237 4.9237 9.9294 9.9294 10.9089 10.9089 10.9927 10.9927 11.7850 11.7850 11.8959 11.8959 12.8632 12.8632 13.0271 13.0271 13.1865 13.1865 13.4231 13.4231 13.8381 13.8381 13.9876 13.9876 14.8725 14.8725 15.4805 15.4805 15.8642 15.8642 15.8798 15.8798 16.3439 16.3439 17.2610 17.2610 17.7714 17.7714 18.5216 18.5216 20.2857 20.2857 20.6792 20.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5394 PWs) bands (ev): -68.6593 -68.6593 -68.6547 -68.6547 -62.3749 -62.3749 -37.4991 -37.4991 -37.4811 -37.4811 -33.0438 -33.0438 -33.0367 -33.0367 -33.0172 -33.0172 -33.0108 -33.0108 -32.1586 -32.1586 -30.9581 -30.9581 -30.9571 -30.9571 4.7832 4.7832 10.1444 10.1444 10.6899 10.6899 10.9160 10.9160 11.7083 11.7083 11.8570 11.8570 13.0547 13.0547 13.1205 13.1205 13.4032 13.4032 13.4536 13.4536 13.6244 13.6244 14.2407 14.2407 14.7502 14.7502 15.6824 15.6824 15.8867 15.8867 15.9296 15.9296 16.5370 16.5370 17.6647 17.6647 18.0144 18.0144 18.3955 18.3955 19.9284 19.9284 20.2818 20.2818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5394 PWs) bands (ev): -68.6584 -68.6584 -68.6555 -68.6555 -62.3754 -62.3754 -37.4961 -37.4961 -37.4845 -37.4845 -33.0467 -33.0467 -33.0280 -33.0280 -33.0266 -33.0266 -33.0097 -33.0097 -32.1569 -32.1569 -30.9584 -30.9584 -30.9572 -30.9572 5.2670 5.2670 9.7874 9.7874 11.0768 11.0768 11.1586 11.1586 11.8331 11.8331 12.0877 12.0877 12.4722 12.4722 12.7889 12.7889 13.0437 13.0437 13.1704 13.1704 13.5308 13.5308 13.8483 13.8483 14.7349 14.7349 15.5435 15.5435 15.7433 15.7433 15.8130 15.8130 16.4111 16.4111 16.7683 16.7683 16.8316 16.8316 18.8922 18.8922 20.3932 20.3932 20.6464 20.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5378 PWs) bands (ev): -68.6575 -68.6575 -68.6564 -68.6564 -62.3740 -62.3740 -37.4924 -37.4924 -37.4883 -37.4883 -33.0437 -33.0437 -33.0357 -33.0357 -33.0196 -33.0196 -33.0133 -33.0133 -32.1560 -32.1560 -30.9586 -30.9586 -30.9571 -30.9571 5.5779 5.5779 9.9309 9.9309 10.7633 10.7633 11.3167 11.3167 11.7614 11.7614 12.2929 12.2929 12.4355 12.4355 12.7129 12.7129 12.8664 12.8664 12.9957 12.9957 13.2271 13.2271 13.4856 13.4856 14.9278 14.9278 15.2335 15.2335 15.7977 15.7977 15.8582 15.8582 16.1167 16.1167 16.3961 16.3961 16.5726 16.5726 19.1325 19.1325 20.4476 20.4476 21.8303 21.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5390 PWs) bands (ev): -68.6580 -68.6580 -68.6559 -68.6559 -62.3750 -62.3750 -37.4945 -37.4945 -37.4861 -37.4861 -33.0422 -33.0422 -33.0287 -33.0287 -33.0262 -33.0262 -33.0142 -33.0142 -32.1567 -32.1567 -30.9588 -30.9588 -30.9568 -30.9568 5.3601 5.3601 9.7593 9.7593 10.9168 10.9168 11.1617 11.1617 12.0225 12.0225 12.1315 12.1315 12.4780 12.4780 12.7626 12.7626 12.9933 12.9933 13.0083 13.0083 13.2835 13.2835 13.5613 13.5613 15.1149 15.1149 15.3395 15.3395 15.8874 15.8874 15.9098 15.9098 16.2949 16.2949 16.7842 16.7842 17.5166 17.5166 18.4385 18.4385 20.3387 20.3387 21.0571 21.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5405 PWs) bands (ev): -68.6583 -68.6583 -68.6556 -68.6556 -62.3764 -62.3764 -37.4958 -37.4958 -37.4848 -37.4848 -33.0422 -33.0422 -33.0298 -33.0298 -33.0252 -33.0252 -33.0136 -33.0136 -32.1572 -32.1572 -30.9587 -30.9587 -30.9569 -30.9569 5.2219 5.2219 9.8963 9.8963 10.8740 10.8740 11.0148 11.0148 11.8900 11.8900 12.1997 12.1997 12.6408 12.6408 12.7930 12.7930 12.9269 12.9269 13.1528 13.1528 13.2875 13.2875 13.7218 13.7218 14.9271 14.9271 15.5826 15.5826 15.8615 15.8615 15.9634 15.9634 16.5197 16.5197 17.0977 17.0977 17.7428 17.7428 18.1142 18.1142 20.1733 20.1733 21.1660 21.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8840 0.8840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5394 PWs) bands (ev): -68.6584 -68.6584 -68.6555 -68.6555 -62.3754 -62.3754 -37.4961 -37.4961 -37.4845 -37.4845 -33.0467 -33.0467 -33.0280 -33.0280 -33.0266 -33.0266 -33.0097 -33.0097 -32.1569 -32.1569 -30.9584 -30.9584 -30.9572 -30.9572 5.2670 5.2670 9.7874 9.7874 11.0768 11.0768 11.1586 11.1586 11.8331 11.8331 12.0877 12.0877 12.4722 12.4722 12.7889 12.7889 13.0437 13.0437 13.1704 13.1704 13.5308 13.5308 13.8483 13.8483 14.7349 14.7349 15.5435 15.5435 15.7433 15.7433 15.8130 15.8130 16.4111 16.4111 16.7683 16.7683 16.8316 16.8316 18.8922 18.8922 20.3932 20.3932 20.6464 20.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5399 PWs) bands (ev): -68.6582 -68.6582 -68.6557 -68.6557 -62.3758 -62.3758 -37.4954 -37.4954 -37.4854 -37.4854 -33.0504 -33.0504 -33.0323 -33.0323 -33.0221 -33.0221 -33.0072 -33.0072 -32.1563 -32.1563 -30.9584 -30.9584 -30.9574 -30.9574 5.4685 5.4685 9.6207 9.6207 11.2793 11.2793 11.5065 11.5065 11.8050 11.8050 12.0163 12.0163 12.1989 12.1989 12.7632 12.7632 12.9236 12.9236 13.3522 13.3522 13.6061 13.6061 13.7606 13.7606 14.7014 14.7014 15.1316 15.1316 15.5493 15.5493 15.6704 15.6704 16.0793 16.0793 16.3929 16.3929 16.6450 16.6450 18.4361 18.4361 20.2881 20.2881 22.0020 22.0020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5402 PWs) bands (ev): -68.6577 -68.6577 -68.6562 -68.6562 -62.3762 -62.3762 -37.4936 -37.4936 -37.4873 -37.4873 -33.0500 -33.0500 -33.0370 -33.0370 -33.0178 -33.0178 -33.0081 -33.0081 -32.1556 -32.1556 -30.9584 -30.9584 -30.9576 -30.9576 5.6732 5.6732 9.7772 9.7772 11.0483 11.0483 11.5636 11.5636 11.7461 11.7461 12.1473 12.1473 12.3017 12.3017 12.7413 12.7413 12.8073 12.8073 13.1088 13.1088 13.4525 13.4525 13.5388 13.5388 14.7159 14.7159 14.9519 14.9519 15.5586 15.5586 15.6732 15.6732 16.0122 16.0122 16.0860 16.0860 16.2539 16.2539 18.9568 18.9568 20.5158 20.5158 22.0554 22.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1743 0.1743 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5388 PWs) bands (ev): -68.6571 -68.6571 -68.6568 -68.6568 -62.3750 -62.3750 -37.4911 -37.4911 -37.4898 -37.4898 -33.0458 -33.0458 -33.0400 -33.0400 -33.0146 -33.0146 -33.0127 -33.0127 -32.1555 -32.1555 -30.9584 -30.9584 -30.9576 -30.9576 5.7189 5.7189 10.2099 10.2099 10.4889 10.4889 11.4966 11.4966 11.6921 11.6921 12.2962 12.2962 12.4093 12.4093 12.7417 12.7417 12.8720 12.8720 12.9614 12.9614 13.2504 13.2504 13.3219 13.3219 14.8531 14.8531 14.9641 14.9641 15.6593 15.6593 15.8702 15.8702 15.9450 15.9450 15.9832 15.9832 16.2237 16.2237 19.4584 19.4584 21.4394 21.4394 21.9014 21.9014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9671 0.9671 0.6397 0.6397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5378 PWs) bands (ev): -68.6575 -68.6575 -68.6564 -68.6564 -62.3740 -62.3740 -37.4924 -37.4924 -37.4883 -37.4883 -33.0437 -33.0437 -33.0357 -33.0357 -33.0196 -33.0196 -33.0133 -33.0133 -32.1560 -32.1560 -30.9586 -30.9586 -30.9571 -30.9571 5.5779 5.5779 9.9309 9.9309 10.7633 10.7633 11.3167 11.3167 11.7614 11.7614 12.2929 12.2929 12.4355 12.4355 12.7129 12.7129 12.8664 12.8664 12.9957 12.9957 13.2271 13.2271 13.4856 13.4856 14.9278 14.9278 15.2335 15.2335 15.7977 15.7977 15.8582 15.8582 16.1167 16.1167 16.3961 16.3961 16.5726 16.5726 19.1325 19.1325 20.4476 20.4476 21.8303 21.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5395 PWs) bands (ev): -68.6571 -68.6571 -68.6568 -68.6568 -62.3756 -62.3756 -37.4911 -37.4911 -37.4896 -37.4896 -33.0374 -33.0374 -33.0337 -33.0337 -33.0216 -33.0216 -33.0193 -33.0193 -32.1563 -32.1563 -30.9590 -30.9590 -30.9567 -30.9567 5.5183 5.5183 9.7365 9.7365 10.9038 10.9038 11.1159 11.1159 11.9825 11.9825 12.3839 12.3839 12.5043 12.5043 12.6570 12.6570 12.8120 12.8120 12.9194 12.9194 13.1014 13.1014 13.3837 13.3837 15.1313 15.1313 15.3359 15.3359 15.8618 15.8618 15.9991 15.9991 16.0551 16.0551 16.9776 16.9776 17.5186 17.5186 18.2479 18.2479 20.2795 20.2795 20.9860 20.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3562 0.3562 0.0089 0.0089 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 ( 5378 PWs) bands (ev): -68.6575 -68.6575 -68.6564 -68.6564 -62.3740 -62.3740 -37.4924 -37.4924 -37.4883 -37.4883 -33.0437 -33.0437 -33.0357 -33.0357 -33.0196 -33.0196 -33.0133 -33.0133 -32.1560 -32.1560 -30.9586 -30.9586 -30.9571 -30.9571 5.5779 5.5779 9.9309 9.9309 10.7633 10.7633 11.3167 11.3167 11.7614 11.7614 12.2929 12.2929 12.4355 12.4355 12.7129 12.7129 12.8664 12.8664 12.9957 12.9957 13.2271 13.2271 13.4856 13.4856 14.9278 14.9278 15.2335 15.2335 15.7977 15.7977 15.8582 15.8582 16.1167 16.1167 16.3961 16.3961 16.5726 16.5726 19.1325 19.1325 20.4476 20.4476 21.8303 21.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5402 PWs) bands (ev): -68.6577 -68.6577 -68.6562 -68.6562 -62.3762 -62.3762 -37.4936 -37.4936 -37.4873 -37.4873 -33.0500 -33.0500 -33.0370 -33.0370 -33.0178 -33.0178 -33.0081 -33.0081 -32.1556 -32.1556 -30.9584 -30.9584 -30.9576 -30.9576 5.6732 5.6732 9.7772 9.7772 11.0483 11.0483 11.5636 11.5636 11.7461 11.7461 12.1473 12.1473 12.3017 12.3017 12.7413 12.7413 12.8073 12.8073 13.1088 13.1088 13.4525 13.4525 13.5388 13.5388 14.7159 14.7159 14.9519 14.9519 15.5586 15.5586 15.6732 15.6732 16.0122 16.0122 16.0860 16.0860 16.2539 16.2539 18.9568 18.9568 20.5158 20.5158 22.0554 22.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1743 0.1743 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5412 PWs) bands (ev): -68.6578 -68.6578 -68.6561 -68.6561 -62.3772 -62.3772 -37.4941 -37.4941 -37.4870 -37.4870 -33.0525 -33.0525 -33.0374 -33.0374 -33.0172 -33.0172 -33.0061 -33.0061 -32.1555 -32.1555 -30.9585 -30.9585 -30.9576 -30.9576 5.7225 5.7225 9.6835 9.6835 11.2640 11.2640 11.4823 11.4823 11.8100 11.8100 12.1103 12.1103 12.3248 12.3248 12.6558 12.6558 12.7357 12.7357 13.3675 13.3675 13.4275 13.4275 13.5743 13.5743 14.6750 14.6750 14.8754 14.8754 15.4280 15.4280 15.6047 15.6047 15.9823 15.9823 16.0980 16.0980 16.1099 16.1099 18.3816 18.3816 20.2119 20.2119 23.6423 23.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6551 0.6551 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5400 PWs) bands (ev): -68.6573 -68.6573 -68.6566 -68.6566 -62.3761 -62.3761 -37.4920 -37.4920 -37.4889 -37.4889 -33.0455 -33.0455 -33.0377 -33.0377 -33.0171 -33.0171 -33.0125 -33.0125 -32.1557 -32.1557 -30.9586 -30.9586 -30.9573 -30.9573 5.6592 5.6592 9.9609 9.9609 10.7399 10.7399 11.4422 11.4422 11.6508 11.6508 12.2423 12.2423 12.4380 12.4380 12.7474 12.7474 12.9077 12.9077 13.0926 13.0926 13.1599 13.1599 13.3840 13.3840 14.9444 14.9444 15.1105 15.1105 15.6191 15.6191 15.9275 15.9275 16.0104 16.0104 16.2176 16.2176 16.4536 16.4536 18.5356 18.5356 21.6001 21.6001 22.0814 22.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.1947 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5378 PWs) bands (ev): -68.6575 -68.6575 -68.6564 -68.6564 -62.3740 -62.3740 -37.4924 -37.4924 -37.4883 -37.4883 -33.0437 -33.0437 -33.0357 -33.0357 -33.0196 -33.0196 -33.0133 -33.0133 -32.1560 -32.1560 -30.9586 -30.9586 -30.9571 -30.9571 5.5779 5.5779 9.9309 9.9309 10.7633 10.7633 11.3167 11.3167 11.7614 11.7614 12.2929 12.2929 12.4355 12.4355 12.7129 12.7129 12.8664 12.8664 12.9957 12.9957 13.2271 13.2271 13.4856 13.4856 14.9278 14.9278 15.2335 15.2335 15.7977 15.7977 15.8582 15.8582 16.1167 16.1167 16.3961 16.3961 16.5726 16.5726 19.1325 19.1325 20.4476 20.4476 21.8303 21.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5394 PWs) bands (ev): -68.6575 -68.6575 -68.6564 -68.6564 -62.3755 -62.3755 -37.4927 -37.4927 -37.4881 -37.4881 -33.0426 -33.0426 -33.0351 -33.0351 -33.0208 -33.0208 -33.0138 -33.0138 -32.1561 -32.1561 -30.9586 -30.9586 -30.9572 -30.9572 5.5379 5.5379 10.0927 10.0927 10.6759 10.6759 11.1290 11.1290 11.7236 11.7236 12.4284 12.4284 12.5014 12.5014 12.6641 12.6641 12.8184 12.8184 12.9770 12.9770 13.1715 13.1715 13.5481 13.5481 14.8549 14.8549 15.4339 15.4339 15.7463 15.7463 16.0321 16.0321 16.2155 16.2155 16.3737 16.3737 16.8963 16.8963 18.3853 18.3853 21.2910 21.2910 21.8169 21.8169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0465 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5388 PWs) bands (ev): -68.6571 -68.6571 -68.6568 -68.6568 -62.3750 -62.3750 -37.4911 -37.4911 -37.4898 -37.4898 -33.0458 -33.0458 -33.0400 -33.0400 -33.0146 -33.0146 -33.0127 -33.0127 -32.1555 -32.1555 -30.9584 -30.9584 -30.9576 -30.9576 5.7189 5.7189 10.2099 10.2099 10.4889 10.4889 11.4966 11.4966 11.6921 11.6921 12.2962 12.2962 12.4093 12.4093 12.7417 12.7417 12.8720 12.8720 12.9614 12.9614 13.2504 13.2504 13.3219 13.3219 14.8531 14.8531 14.9641 14.9641 15.6593 15.6593 15.8702 15.8702 15.9450 15.9450 15.9832 15.9832 16.2237 16.2237 19.4584 19.4584 21.4394 21.4394 21.9014 21.9014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9671 0.9671 0.6397 0.6397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.9910 ev ! total energy = -743.67314673 Ry Harris-Foulkes estimate = -743.67314674 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -339.76997014 Ry hartree contribution = 199.11204272 Ry xc contribution = -96.78474806 Ry ewald contribution = -506.22981391 Ry smearing contrib. (-TS) = -0.00065735 Ry convergence has been achieved in 12 iterations Writing output data file MnSbPd2.save init_run : 2.38s CPU 2.50s WALL ( 1 calls) electrons : 88.77s CPU 89.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.15s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 73.84s CPU 74.88s WALL ( 12 calls) sum_band : 13.76s CPU 13.88s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 1.08s CPU 1.11s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 1100 calls) cegterg : 70.60s CPU 71.41s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.73s WALL ( 528 calls) addusdens : 0.76s CPU 0.77s WALL ( 12 calls) Called by *egterg: h_psi : 51.68s CPU 52.33s WALL ( 1825 calls) s_psi : 2.03s CPU 2.16s WALL ( 1825 calls) g_psi : 0.10s CPU 0.09s WALL ( 1253 calls) cdiaghg : 12.30s CPU 12.37s WALL ( 1781 calls) cegterg:over : 2.12s CPU 2.06s WALL ( 1253 calls) cegterg:upda : 1.49s CPU 1.55s WALL ( 1253 calls) cegterg:last : 0.63s CPU 0.69s WALL ( 528 calls) cdiaghg:chol : 0.70s CPU 0.73s WALL ( 1781 calls) cdiaghg:inve : 0.45s CPU 0.45s WALL ( 1781 calls) cdiaghg:para : 0.82s CPU 0.77s WALL ( 3562 calls) Called by h_psi: h_psi:vloc : 46.32s CPU 46.93s WALL ( 1825 calls) h_psi:vnl : 5.18s CPU 5.23s WALL ( 1825 calls) add_vuspsi : 2.78s CPU 2.78s WALL ( 1825 calls) General routines calbec : 3.26s CPU 3.34s WALL ( 2353 calls) fft : 0.14s CPU 0.14s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 52.30s CPU 53.09s WALL ( 419892 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 16.16s CPU 16.35s WALL ( 420379 calls) PWSCF : 1m36.05s CPU 1m38.83s WALL This run was terminated on: 20:49: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=