Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:30: 6 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 42 42 12 1087 1087 165 Max 43 43 13 1090 1090 168 Sum 1519 1519 433 39189 39189 5985 bravais-lattice index = 14 lattice parameter (alat) = 8.3074 a.u. unit-cell volume = 405.3957 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.307392 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Cu 11.00 63.54600 Cu( 1.00) In 13.00 114.81800 In( 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: 39189 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 284, 60) NL pseudopotentials 0.29 Mb ( 142, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1088) G-vector shells 0.00 Mb ( 327) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 284, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 49.99609, renormalised to 50.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 1.6 total cpu time spent up to now is 16.6 secs total energy = -590.20302383 Ry Harris-Foulkes estimate = -590.47591794 Ry estimated scf accuracy < 0.35597646 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 3.3 total cpu time spent up to now is 23.9 secs total energy = -589.99712050 Ry Harris-Foulkes estimate = -590.63293491 Ry estimated scf accuracy < 2.04318613 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 2.9 total cpu time spent up to now is 30.8 secs total energy = -590.22892070 Ry Harris-Foulkes estimate = -590.50782073 Ry estimated scf accuracy < 1.51495599 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 2.2 total cpu time spent up to now is 36.7 secs total energy = -590.35155492 Ry Harris-Foulkes estimate = -590.38140852 Ry estimated scf accuracy < 0.10977721 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.0 secs total energy = -590.36788136 Ry Harris-Foulkes estimate = -590.36935242 Ry estimated scf accuracy < 0.00938182 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 1.7 total cpu time spent up to now is 47.0 secs total energy = -590.36858498 Ry Harris-Foulkes estimate = -590.36864497 Ry estimated scf accuracy < 0.00031424 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 3.7 total cpu time spent up to now is 53.9 secs total energy = -590.36868513 Ry Harris-Foulkes estimate = -590.36869727 Ry estimated scf accuracy < 0.00007859 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 59.0 secs total energy = -590.36869105 Ry Harris-Foulkes estimate = -590.36869112 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 3.6 total cpu time spent up to now is 67.0 secs total energy = -590.36869121 Ry Harris-Foulkes estimate = -590.36869123 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 71.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -65.0642 -65.0642 -34.8448 -34.8448 -33.6426 -33.6426 -33.6426 -33.6426 -1.7130 -1.7130 -1.7130 -1.7130 -0.8991 -0.8991 -0.8548 -0.8548 -0.8548 -0.8548 3.6334 3.6334 9.3535 9.3535 9.3535 9.3535 9.4274 9.4274 9.5969 9.5969 9.5969 9.5969 10.3826 10.3826 10.3827 10.3827 10.5260 10.5260 10.8425 10.8425 10.8425 10.8425 12.1936 12.1936 12.1936 12.1936 12.2326 12.2326 13.1507 13.1507 13.1507 13.1507 16.7225 16.7225 17.1653 17.1653 17.1653 17.1653 17.5419 17.5419 17.8139 17.8139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7776 0.7776 0.7776 0.7776 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 ( 4888 PWs) bands (ev): -65.0620 -65.0620 -34.8448 -34.8448 -33.6426 -33.6426 -33.6426 -33.6426 -1.7114 -1.7114 -1.7096 -1.7096 -0.8957 -0.8957 -0.8552 -0.8552 -0.8489 -0.8489 3.8831 3.8831 9.2736 9.2736 9.3600 9.3600 9.4114 9.4114 9.6612 9.6612 9.6743 9.6743 10.3518 10.3518 10.3699 10.3699 10.5028 10.5028 10.7473 10.7473 10.7572 10.7572 11.7065 11.7065 12.2552 12.2552 12.2792 12.2792 13.0878 13.0878 13.0962 13.0962 15.2492 15.2492 16.6899 16.6899 16.8938 16.8938 17.0470 17.0470 18.4338 18.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9949 0.9949 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 ( 4894 PWs) bands (ev): -65.0622 -65.0622 -34.8450 -34.8450 -33.6429 -33.6429 -33.6427 -33.6427 -1.7078 -1.7078 -1.7024 -1.7024 -0.8883 -0.8883 -0.8559 -0.8559 -0.8354 -0.8354 4.6149 4.6149 8.8270 8.8270 9.4119 9.4119 9.4715 9.4715 9.7933 9.7933 9.8164 9.8164 10.2606 10.2606 10.2901 10.2901 10.4063 10.4063 10.5042 10.5042 10.5736 10.5736 10.6773 10.6773 12.3101 12.3101 12.3297 12.3297 13.0239 13.0239 13.0432 13.0432 13.9227 13.9227 16.4383 16.4383 16.5249 16.5249 16.6272 16.6272 17.6597 17.6597 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 0.9999 0.9999 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 ( 4907 PWs) bands (ev): -65.0631 -65.0631 -34.8451 -34.8451 -33.6432 -33.6432 -33.6427 -33.6427 -1.7050 -1.7050 -1.6969 -1.6969 -0.8828 -0.8828 -0.8564 -0.8564 -0.8243 -0.8243 5.7041 5.7041 7.6362 7.6362 9.4886 9.4886 9.5880 9.5880 9.8842 9.8842 9.9289 9.9289 10.0858 10.0858 10.1314 10.1314 10.2096 10.2096 10.2604 10.2604 10.4246 10.4246 10.5138 10.5138 12.2604 12.2604 12.2830 12.2830 13.0996 13.0996 13.1312 13.1312 13.2854 13.2854 16.1429 16.1429 16.5594 16.5594 16.6250 16.6250 16.9421 16.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.9361 0.9361 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4888 PWs) bands (ev): -65.0620 -65.0620 -34.8448 -34.8448 -33.6427 -33.6427 -33.6426 -33.6426 -1.7114 -1.7114 -1.7096 -1.7096 -0.8957 -0.8957 -0.8552 -0.8552 -0.8489 -0.8489 3.8831 3.8831 9.2736 9.2736 9.3600 9.3600 9.4114 9.4114 9.6612 9.6612 9.6743 9.6743 10.3518 10.3518 10.3699 10.3699 10.5028 10.5028 10.7473 10.7473 10.7572 10.7572 11.7064 11.7064 12.2552 12.2552 12.2793 12.2793 13.0878 13.0878 13.0961 13.0961 15.2492 15.2492 16.6899 16.6899 16.8939 16.8939 17.0470 17.0470 18.4338 18.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9949 0.9949 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 ( 4909 PWs) bands (ev): -65.0641 -65.0641 -34.8449 -34.8449 -33.6427 -33.6427 -33.6427 -33.6427 -1.7120 -1.7120 -1.7078 -1.7078 -0.8951 -0.8951 -0.8518 -0.8518 -0.8505 -0.8505 3.9655 3.9655 9.1352 9.1352 9.4443 9.4443 9.4976 9.4976 9.6353 9.6353 9.6941 9.6941 10.3413 10.3413 10.3556 10.3556 10.4775 10.4775 10.6463 10.6463 10.8383 10.8383 12.0201 12.0201 12.0498 12.0498 12.1324 12.1324 12.9571 12.9571 13.1139 13.1139 15.7021 15.7021 15.8307 15.8307 15.9017 15.9017 16.9684 16.9684 17.6713 17.6713 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 0.9813 0.9813 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 ( 4893 PWs) bands (ev): -65.0622 -65.0622 -34.8450 -34.8450 -33.6429 -33.6429 -33.6427 -33.6427 -1.7093 -1.7093 -1.7023 -1.7023 -0.8900 -0.8900 -0.8526 -0.8526 -0.8399 -0.8399 4.5346 4.5346 8.8942 8.8942 9.4824 9.4824 9.5580 9.5580 9.7285 9.7285 9.7997 9.7997 10.1841 10.1841 10.3092 10.3092 10.3909 10.3909 10.5339 10.5339 10.7127 10.7127 11.1890 11.1890 12.0102 12.0102 12.3381 12.3381 12.7970 12.7970 13.0810 13.0810 14.2754 14.2754 15.2231 15.2231 15.4432 15.4432 16.7052 16.7052 17.9494 17.9494 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 0.9983 0.9983 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 ( 4889 PWs) bands (ev): -65.0613 -65.0613 -34.8451 -34.8451 -33.6431 -33.6431 -33.6428 -33.6428 -1.7054 -1.7054 -1.6977 -1.6977 -0.8836 -0.8836 -0.8537 -0.8537 -0.8293 -0.8293 5.5169 5.5169 8.1764 8.1764 9.3772 9.3772 9.6367 9.6367 9.8136 9.8136 9.8896 9.8896 10.0325 10.0325 10.2096 10.2096 10.2933 10.2933 10.3444 10.3444 10.4646 10.4646 10.6140 10.6140 12.1152 12.1152 12.1880 12.1880 12.9434 12.9434 13.1172 13.1172 13.3854 13.3854 14.9186 14.9186 15.0162 15.0162 16.3390 16.3390 18.6311 18.6311 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 0.9762 0.9762 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 ( 4905 PWs) bands (ev): -65.0628 -65.0628 -34.8452 -34.8452 -33.6432 -33.6432 -33.6428 -33.6428 -1.7037 -1.7037 -1.6966 -1.6966 -0.8808 -0.8808 -0.8543 -0.8543 -0.8264 -0.8264 6.1549 6.1549 7.5109 7.5109 9.3714 9.3714 9.6167 9.6167 9.7784 9.7784 9.9588 9.9588 10.0501 10.0501 10.1369 10.1369 10.2281 10.2281 10.2773 10.2773 10.4190 10.4190 10.5402 10.5402 11.9469 11.9469 12.2744 12.2744 13.0613 13.0613 13.1108 13.1108 13.1932 13.1932 14.6015 14.6015 15.3223 15.3223 16.2540 16.2540 18.4648 18.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9850 0.9850 0.1340 0.1340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4899 PWs) bands (ev): -65.0624 -65.0624 -34.8451 -34.8451 -33.6431 -33.6431 -33.6428 -33.6428 -1.7057 -1.7057 -1.6995 -1.6995 -0.8843 -0.8843 -0.8542 -0.8542 -0.8324 -0.8324 5.1555 5.1555 8.5605 8.5605 9.4367 9.4367 9.5004 9.5004 9.7575 9.7575 9.9241 9.9241 10.1122 10.1122 10.1795 10.1795 10.2683 10.2683 10.3830 10.3830 10.4774 10.4774 10.8102 10.8102 11.7412 11.7412 12.5225 12.5225 12.9145 12.9145 13.1146 13.1146 13.6380 13.6380 14.6097 14.6097 16.1133 16.1133 16.4968 16.4968 18.3725 18.3725 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 0.9803 0.9803 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 ( 4882 PWs) bands (ev): -65.0612 -65.0612 -34.8449 -34.8449 -33.6428 -33.6428 -33.6426 -33.6426 -1.7094 -1.7094 -1.7050 -1.7050 -0.8912 -0.8912 -0.8543 -0.8543 -0.8423 -0.8423 4.2934 4.2934 9.0806 9.0806 9.3657 9.3657 9.5275 9.5275 9.6817 9.6817 9.7872 9.7872 10.2914 10.2914 10.3299 10.3299 10.4536 10.4536 10.5916 10.5916 10.6087 10.6087 11.4904 11.4904 11.7130 11.7130 12.5602 12.5602 12.9008 12.9008 13.0950 13.0950 14.6533 14.6533 15.0259 15.0259 16.9983 16.9983 17.1736 17.1736 18.0215 18.0215 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 0.9953 0.9953 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 ( 4894 PWs) bands (ev): -65.0622 -65.0622 -34.8450 -34.8450 -33.6430 -33.6430 -33.6426 -33.6426 -1.7078 -1.7078 -1.7024 -1.7024 -0.8883 -0.8883 -0.8559 -0.8559 -0.8354 -0.8354 4.6149 4.6149 8.8270 8.8270 9.4119 9.4119 9.4715 9.4715 9.7933 9.7933 9.8164 9.8164 10.2606 10.2606 10.2901 10.2901 10.4063 10.4063 10.5042 10.5042 10.5736 10.5736 10.6773 10.6773 12.3102 12.3102 12.3298 12.3298 13.0239 13.0239 13.0431 13.0431 13.9227 13.9227 16.4383 16.4383 16.5249 16.5249 16.6272 16.6272 17.6597 17.6597 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 0.9999 0.9999 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 ( 4893 PWs) bands (ev): -65.0622 -65.0622 -34.8450 -34.8450 -33.6429 -33.6429 -33.6427 -33.6427 -1.7093 -1.7093 -1.7023 -1.7023 -0.8900 -0.8900 -0.8526 -0.8526 -0.8399 -0.8399 4.5346 4.5346 8.8942 8.8942 9.4824 9.4824 9.5580 9.5580 9.7285 9.7285 9.7997 9.7997 10.1841 10.1841 10.3092 10.3092 10.3909 10.3909 10.5339 10.5339 10.7127 10.7127 11.1890 11.1890 12.0102 12.0102 12.3381 12.3381 12.7970 12.7970 13.0810 13.0810 14.2754 14.2754 15.2231 15.2231 15.4432 15.4432 16.7052 16.7052 17.9494 17.9494 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 0.9983 0.9983 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 ( 4881 PWs) bands (ev): -65.0607 -65.0607 -34.8450 -34.8450 -33.6430 -33.6430 -33.6427 -33.6427 -1.7102 -1.7102 -1.6987 -1.6987 -0.8901 -0.8901 -0.8496 -0.8496 -0.8367 -0.8367 4.9271 4.9271 8.6458 8.6458 9.6753 9.6753 9.7248 9.7248 9.7445 9.7445 9.7727 9.7727 9.9720 9.9720 10.2820 10.2820 10.3586 10.3586 10.5619 10.5619 10.8307 10.8307 11.7281 11.7281 11.7847 11.7847 12.0227 12.0227 12.2700 12.2700 13.0401 13.0401 14.2955 14.2955 14.3628 14.3628 14.4038 14.4038 16.0426 16.0426 16.6461 16.6461 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 0.9999 0.9999 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 ( 4904 PWs) bands (ev): -65.0628 -65.0628 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7078 -1.7078 -1.6960 -1.6960 -0.8867 -0.8867 -0.8501 -0.8501 -0.8299 -0.8299 5.7344 5.7344 8.3371 8.3371 9.4657 9.4657 9.7068 9.7068 9.7737 9.7737 9.8863 9.8863 9.9905 9.9905 10.2182 10.2182 10.3247 10.3247 10.5051 10.5051 10.6506 10.6506 10.9563 10.9563 11.7917 11.7917 11.8418 11.8418 12.4294 12.4294 13.0467 13.0467 13.4500 13.4500 13.8813 13.8813 13.9398 13.9398 16.1579 16.1579 17.3794 17.3794 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 0.9999 0.9999 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 ( 4891 PWs) bands (ev): -65.0613 -65.0613 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7036 -1.7036 -1.6961 -1.6961 -0.8815 -0.8815 -0.8497 -0.8497 -0.8300 -0.8300 6.5620 6.5620 7.9841 7.9841 8.9135 8.9135 9.6033 9.6033 9.8053 9.8053 9.9191 9.9191 10.0909 10.0909 10.1973 10.1973 10.3015 10.3015 10.3698 10.3698 10.4547 10.4547 10.5521 10.5521 11.4261 11.4261 12.1108 12.1108 12.6898 12.6898 13.1111 13.1111 13.2365 13.2365 13.6593 13.6593 14.0160 14.0160 16.1783 16.1783 19.5061 19.5061 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 0.9847 0.9847 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4898 PWs) bands (ev): -65.0621 -65.0621 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7025 -1.7025 -1.6977 -1.6977 -0.8800 -0.8800 -0.8508 -0.8508 -0.8324 -0.8324 6.0403 6.0403 8.4540 8.4540 8.8558 8.8558 9.6233 9.6233 9.6525 9.6525 9.9690 9.9690 10.0558 10.0558 10.1749 10.1749 10.2175 10.2175 10.3232 10.3232 10.4422 10.4422 10.8225 10.8225 11.2361 11.2361 12.3874 12.3874 12.9895 12.9895 13.0215 13.0215 13.4322 13.4322 13.5990 13.5990 14.8554 14.8554 16.2563 16.2563 19.9737 19.9737 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 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 ( 4899 PWs) bands (ev): -65.0624 -65.0624 -34.8451 -34.8451 -33.6431 -33.6431 -33.6427 -33.6427 -1.7057 -1.7057 -1.6995 -1.6995 -0.8843 -0.8843 -0.8542 -0.8542 -0.8324 -0.8324 5.1555 5.1555 8.5605 8.5605 9.4367 9.4367 9.5004 9.5004 9.7575 9.7575 9.9241 9.9241 10.1122 10.1122 10.1795 10.1795 10.2683 10.2683 10.3830 10.3830 10.4774 10.4774 10.8102 10.8102 11.7413 11.7413 12.5225 12.5225 12.9145 12.9145 13.1146 13.1146 13.6379 13.6379 14.6098 14.6098 16.1133 16.1133 16.4968 16.4968 18.3725 18.3725 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 0.9803 0.9803 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 ( 4907 PWs) bands (ev): -65.0631 -65.0631 -34.8451 -34.8451 -33.6433 -33.6433 -33.6427 -33.6427 -1.7051 -1.7051 -1.6969 -1.6969 -0.8828 -0.8828 -0.8564 -0.8564 -0.8243 -0.8243 5.7041 5.7041 7.6362 7.6362 9.4886 9.4886 9.5880 9.5880 9.8842 9.8842 9.9289 9.9289 10.0858 10.0858 10.1314 10.1314 10.2096 10.2096 10.2604 10.2604 10.4246 10.4246 10.5138 10.5138 12.2604 12.2604 12.2831 12.2831 13.0996 13.0996 13.1312 13.1312 13.2853 13.2853 16.1429 16.1429 16.5595 16.5595 16.6251 16.6251 16.9421 16.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.9363 0.9363 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4889 PWs) bands (ev): -65.0613 -65.0613 -34.8451 -34.8451 -33.6432 -33.6432 -33.6427 -33.6427 -1.7054 -1.7054 -1.6977 -1.6977 -0.8836 -0.8836 -0.8537 -0.8537 -0.8293 -0.8293 5.5169 5.5169 8.1764 8.1764 9.3772 9.3772 9.6367 9.6367 9.8136 9.8136 9.8896 9.8896 10.0325 10.0325 10.2096 10.2096 10.2933 10.2933 10.3444 10.3444 10.4646 10.4646 10.6140 10.6140 12.1152 12.1152 12.1880 12.1880 12.9434 12.9434 13.1172 13.1172 13.3854 13.3854 14.9186 14.9186 15.0162 15.0162 16.3390 16.3390 18.6311 18.6311 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 0.9763 0.9763 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 ( 4904 PWs) bands (ev): -65.0628 -65.0628 -34.8452 -34.8452 -33.6432 -33.6432 -33.6428 -33.6428 -1.7078 -1.7078 -1.6960 -1.6960 -0.8867 -0.8867 -0.8501 -0.8501 -0.8299 -0.8299 5.7344 5.7344 8.3371 8.3371 9.4657 9.4657 9.7068 9.7068 9.7737 9.7737 9.8863 9.8863 9.9905 9.9905 10.2182 10.2182 10.3247 10.3247 10.5051 10.5051 10.6506 10.6506 10.9563 10.9563 11.7917 11.7917 11.8419 11.8419 12.4295 12.4295 13.0467 13.0467 13.4500 13.4500 13.8814 13.8814 13.9398 13.9398 16.1579 16.1579 17.3794 17.3794 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 0.9999 0.9999 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 ( 4892 PWs) bands (ev): -65.0616 -65.0616 -34.8452 -34.8452 -33.6432 -33.6432 -33.6428 -33.6428 -1.7094 -1.7094 -1.6942 -1.6942 -0.8885 -0.8885 -0.8518 -0.8518 -0.8232 -0.8232 6.3145 6.3145 7.9490 7.9490 9.5491 9.5491 9.5656 9.5656 9.7978 9.7978 10.0188 10.0188 10.0320 10.0320 10.1961 10.1961 10.2532 10.2532 10.5652 10.5652 10.8289 10.8289 11.3383 11.3383 11.5715 11.5715 11.6708 11.6708 11.9459 11.9459 12.9639 12.9639 13.3174 13.3174 13.3598 13.3598 13.6120 13.6120 15.7357 15.7357 16.5500 16.5500 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 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 ( 4890 PWs) bands (ev): -65.0614 -65.0614 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7073 -1.7073 -1.6944 -1.6944 -0.8859 -0.8859 -0.8511 -0.8511 -0.8244 -0.8244 6.8094 6.8094 7.7735 7.7735 9.2575 9.2575 9.4922 9.4922 9.8248 9.8248 10.0474 10.0474 10.1129 10.1129 10.1910 10.1910 10.2792 10.2792 10.5481 10.5481 10.6129 10.6129 10.8298 10.8298 11.2109 11.2109 11.8288 11.8288 12.3144 12.3144 13.1587 13.1587 13.1831 13.1831 13.2267 13.2267 13.5334 13.5334 16.0616 16.0616 17.2379 17.2379 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 0.6609 0.6609 0.2445 0.2445 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4891 PWs) bands (ev): -65.0613 -65.0613 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7036 -1.7036 -1.6961 -1.6961 -0.8815 -0.8815 -0.8497 -0.8497 -0.8300 -0.8300 6.5620 6.5620 7.9842 7.9842 8.9135 8.9135 9.6033 9.6033 9.8053 9.8053 9.9191 9.9191 10.0909 10.0909 10.1973 10.1973 10.3015 10.3015 10.3698 10.3698 10.4547 10.4547 10.5521 10.5521 11.4261 11.4261 12.1108 12.1108 12.6898 12.6898 13.1111 13.1111 13.2365 13.2365 13.6594 13.6594 14.0160 14.0160 16.1783 16.1783 19.5061 19.5061 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 0.9847 0.9847 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4905 PWs) bands (ev): -65.0628 -65.0628 -34.8452 -34.8452 -33.6433 -33.6433 -33.6428 -33.6428 -1.7037 -1.7037 -1.6966 -1.6966 -0.8808 -0.8808 -0.8543 -0.8543 -0.8264 -0.8264 6.1549 6.1549 7.5109 7.5109 9.3714 9.3714 9.6167 9.6167 9.7784 9.7784 9.9588 9.9588 10.0501 10.0501 10.1369 10.1369 10.2281 10.2281 10.2773 10.2773 10.4190 10.4190 10.5402 10.5402 11.9470 11.9470 12.2744 12.2744 13.0613 13.0613 13.1108 13.1108 13.1931 13.1931 14.6016 14.6016 15.3223 15.3223 16.2540 16.2540 18.4647 18.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9851 0.9851 0.1344 0.1344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4893 PWs) bands (ev): -65.0622 -65.0622 -34.8450 -34.8450 -33.6429 -33.6429 -33.6427 -33.6427 -1.7093 -1.7093 -1.7023 -1.7023 -0.8900 -0.8900 -0.8526 -0.8526 -0.8399 -0.8399 4.5346 4.5346 8.8942 8.8942 9.4824 9.4824 9.5580 9.5580 9.7285 9.7285 9.7997 9.7997 10.1841 10.1841 10.3092 10.3092 10.3909 10.3909 10.5339 10.5339 10.7127 10.7127 11.1890 11.1890 12.0102 12.0102 12.3381 12.3381 12.7970 12.7970 13.0810 13.0810 14.2753 14.2753 15.2231 15.2231 15.4432 15.4432 16.7052 16.7052 17.9494 17.9494 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 0.9983 0.9983 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 ( 4882 PWs) bands (ev): -65.0612 -65.0612 -34.8449 -34.8449 -33.6428 -33.6428 -33.6426 -33.6426 -1.7094 -1.7094 -1.7050 -1.7050 -0.8912 -0.8912 -0.8543 -0.8543 -0.8423 -0.8423 4.2934 4.2934 9.0806 9.0806 9.3657 9.3657 9.5276 9.5276 9.6817 9.6817 9.7872 9.7872 10.2914 10.2914 10.3299 10.3299 10.4536 10.4536 10.5916 10.5916 10.6087 10.6087 11.4904 11.4904 11.7130 11.7130 12.5602 12.5602 12.9008 12.9008 13.0950 13.0950 14.6533 14.6533 15.0259 15.0259 16.9983 16.9983 17.1735 17.1735 18.0215 18.0215 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 0.9953 0.9953 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 ( 4898 PWs) bands (ev): -65.0623 -65.0623 -34.8451 -34.8451 -33.6431 -33.6431 -33.6428 -33.6428 -1.7068 -1.7068 -1.6985 -1.6985 -0.8858 -0.8858 -0.8508 -0.8508 -0.8345 -0.8345 5.2309 5.2309 8.6338 8.6338 9.4925 9.4925 9.5944 9.5944 9.7212 9.7212 9.8889 9.8889 10.0271 10.0271 10.2343 10.2343 10.3206 10.3206 10.4198 10.4198 10.5531 10.5531 11.2333 11.2333 11.3222 11.3222 12.4567 12.4567 12.6692 12.6692 13.0968 13.0968 13.8152 13.8152 14.0428 14.0428 14.6532 14.6532 17.4899 17.4899 17.7218 17.7218 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 0.9946 0.9946 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 ( 4907 PWs) bands (ev): -65.0630 -65.0630 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7033 -1.7033 -1.6969 -1.6969 -0.8814 -0.8814 -0.8497 -0.8497 -0.8313 -0.8313 6.2043 6.2043 8.0910 8.0910 9.0746 9.0746 9.6598 9.6598 9.7305 9.7305 9.9419 9.9419 10.0440 10.0440 10.1834 10.1834 10.2293 10.2293 10.3530 10.3530 10.4625 10.4625 10.6651 10.6651 11.5520 11.5520 12.0612 12.0612 12.9247 12.9247 13.0871 13.0871 13.2330 13.2330 13.8206 13.8206 14.1437 14.1437 17.3626 17.3626 18.2393 18.2393 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 0.9973 0.9973 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4889 PWs) bands (ev): -65.0613 -65.0613 -34.8451 -34.8451 -33.6432 -33.6432 -33.6427 -33.6427 -1.7054 -1.7054 -1.6977 -1.6977 -0.8836 -0.8836 -0.8537 -0.8537 -0.8293 -0.8293 5.5169 5.5169 8.1764 8.1764 9.3772 9.3772 9.6367 9.6367 9.8136 9.8136 9.8896 9.8896 10.0325 10.0325 10.2096 10.2096 10.2933 10.2933 10.3444 10.3444 10.4646 10.4646 10.6140 10.6140 12.1152 12.1152 12.1880 12.1880 12.9434 12.9434 13.1172 13.1172 13.3854 13.3854 14.9186 14.9186 15.0162 15.0162 16.3390 16.3390 18.6311 18.6311 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 0.9762 0.9762 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 ( 4899 PWs) bands (ev): -65.0624 -65.0624 -34.8451 -34.8451 -33.6431 -33.6431 -33.6427 -33.6427 -1.7057 -1.7057 -1.6995 -1.6995 -0.8843 -0.8843 -0.8542 -0.8542 -0.8324 -0.8324 5.1555 5.1555 8.5605 8.5605 9.4367 9.4367 9.5004 9.5004 9.7575 9.7575 9.9241 9.9241 10.1122 10.1122 10.1795 10.1795 10.2683 10.2683 10.3830 10.3830 10.4774 10.4774 10.8102 10.8102 11.7413 11.7413 12.5225 12.5225 12.9145 12.9145 13.1146 13.1146 13.6379 13.6379 14.6098 14.6098 16.1133 16.1133 16.4968 16.4968 18.3725 18.3725 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 0.9804 0.9804 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 ( 4898 PWs) bands (ev): -65.0623 -65.0623 -34.8451 -34.8451 -33.6431 -33.6431 -33.6427 -33.6427 -1.7068 -1.7068 -1.6985 -1.6985 -0.8858 -0.8858 -0.8508 -0.8508 -0.8345 -0.8345 5.2309 5.2309 8.6338 8.6338 9.4925 9.4925 9.5943 9.5943 9.7212 9.7212 9.8889 9.8889 10.0271 10.0271 10.2343 10.2343 10.3206 10.3206 10.4198 10.4198 10.5531 10.5531 11.2333 11.2333 11.3222 11.3222 12.4567 12.4567 12.6692 12.6692 13.0968 13.0968 13.8152 13.8152 14.0428 14.0428 14.6532 14.6532 17.4899 17.4899 17.7218 17.7218 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 0.9946 0.9946 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 ( 4904 PWs) bands (ev): -65.0628 -65.0628 -34.8452 -34.8452 -33.6432 -33.6432 -33.6428 -33.6428 -1.7078 -1.7078 -1.6960 -1.6960 -0.8867 -0.8867 -0.8501 -0.8501 -0.8299 -0.8299 5.7344 5.7344 8.3371 8.3371 9.4657 9.4657 9.7068 9.7068 9.7737 9.7737 9.8863 9.8863 9.9905 9.9905 10.2182 10.2182 10.3247 10.3247 10.5051 10.5051 10.6506 10.6506 10.9563 10.9563 11.7917 11.7917 11.8419 11.8419 12.4294 12.4294 13.0467 13.0467 13.4500 13.4500 13.8814 13.8814 13.9398 13.9398 16.1579 16.1579 17.3794 17.3794 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 0.9999 0.9999 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 ( 4912 PWs) bands (ev): -65.0635 -65.0635 -34.8452 -34.8452 -33.6433 -33.6433 -33.6429 -33.6429 -1.7056 -1.7056 -1.6954 -1.6954 -0.8845 -0.8845 -0.8488 -0.8488 -0.8288 -0.8288 6.5054 6.5054 8.0991 8.0991 9.1719 9.1719 9.5355 9.5355 9.8388 9.8388 9.9932 9.9932 10.0908 10.0908 10.1973 10.1973 10.3102 10.3102 10.3687 10.3687 10.5408 10.5408 10.9880 10.9880 11.2723 11.2723 11.4349 11.4349 12.6927 12.6927 13.1011 13.1011 13.2157 13.2157 13.3204 13.3204 13.6607 13.6607 17.0510 17.0510 17.4618 17.4618 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 0.9926 0.9926 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4899 PWs) bands (ev): -65.0620 -65.0620 -34.8452 -34.8452 -33.6432 -33.6432 -33.6430 -33.6430 -1.7024 -1.7024 -1.6967 -1.6967 -0.8818 -0.8818 -0.8455 -0.8455 -0.8334 -0.8334 6.8002 6.8002 8.3350 8.3350 8.5634 8.5634 9.5011 9.5011 9.8983 9.8983 9.9715 9.9715 10.0610 10.0610 10.1913 10.1913 10.2428 10.2428 10.4028 10.4028 10.5038 10.5038 10.5747 10.5747 11.2250 11.2250 11.5910 11.5910 12.8874 12.8874 13.0726 13.0726 13.2552 13.2552 13.3332 13.3332 13.6381 13.6381 17.4088 17.4088 19.5140 19.5141 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 0.9991 0.9991 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4907 PWs) bands (ev): -65.0630 -65.0630 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7033 -1.7033 -1.6969 -1.6969 -0.8814 -0.8814 -0.8497 -0.8497 -0.8313 -0.8313 6.2043 6.2043 8.0910 8.0910 9.0746 9.0746 9.6598 9.6598 9.7305 9.7305 9.9419 9.9419 10.0440 10.0440 10.1834 10.1834 10.2294 10.2294 10.3530 10.3530 10.4625 10.4625 10.6651 10.6651 11.5520 11.5520 12.0612 12.0612 12.9246 12.9246 13.0871 13.0871 13.2329 13.2329 13.8206 13.8206 14.1437 14.1437 17.3626 17.3626 18.2393 18.2393 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 0.9973 0.9973 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4905 PWs) bands (ev): -65.0628 -65.0628 -34.8452 -34.8452 -33.6433 -33.6433 -33.6428 -33.6428 -1.7037 -1.7037 -1.6966 -1.6966 -0.8808 -0.8808 -0.8543 -0.8543 -0.8264 -0.8264 6.1549 6.1549 7.5109 7.5109 9.3714 9.3714 9.6167 9.6167 9.7784 9.7784 9.9588 9.9588 10.0501 10.0501 10.1370 10.1370 10.2281 10.2281 10.2773 10.2773 10.4190 10.4190 10.5402 10.5402 11.9470 11.9470 12.2744 12.2744 13.0613 13.0613 13.1108 13.1108 13.1931 13.1931 14.6016 14.6016 15.3223 15.3223 16.2540 16.2540 18.4648 18.4648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9850 0.9850 0.1344 0.1344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4907 PWs) bands (ev): -65.0630 -65.0630 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7033 -1.7033 -1.6969 -1.6969 -0.8814 -0.8814 -0.8497 -0.8497 -0.8313 -0.8313 6.2043 6.2043 8.0910 8.0910 9.0746 9.0746 9.6598 9.6598 9.7305 9.7305 9.9419 9.9419 10.0440 10.0440 10.1834 10.1834 10.2294 10.2294 10.3530 10.3530 10.4625 10.4625 10.6651 10.6651 11.5520 11.5520 12.0612 12.0612 12.9247 12.9247 13.0871 13.0871 13.2329 13.2329 13.8206 13.8206 14.1437 14.1437 17.3626 17.3626 18.2393 18.2393 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 0.9974 0.9974 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4912 PWs) bands (ev): -65.0635 -65.0635 -34.8452 -34.8452 -33.6433 -33.6433 -33.6429 -33.6429 -1.7056 -1.7056 -1.6954 -1.6954 -0.8845 -0.8845 -0.8488 -0.8488 -0.8288 -0.8288 6.5054 6.5054 8.0991 8.0991 9.1719 9.1719 9.5355 9.5355 9.8388 9.8388 9.9932 9.9932 10.0908 10.0908 10.1973 10.1973 10.3102 10.3102 10.3687 10.3687 10.5408 10.5408 10.9880 10.9880 11.2723 11.2723 11.4349 11.4349 12.6927 12.6927 13.1010 13.1010 13.2157 13.2157 13.3204 13.3204 13.6608 13.6608 17.0510 17.0510 17.4618 17.4618 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 0.9927 0.9927 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4890 PWs) bands (ev): -65.0614 -65.0614 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7073 -1.7073 -1.6944 -1.6944 -0.8859 -0.8859 -0.8511 -0.8511 -0.8244 -0.8244 6.8094 6.8094 7.7735 7.7735 9.2575 9.2575 9.4922 9.4922 9.8248 9.8248 10.0474 10.0474 10.1129 10.1129 10.1910 10.1910 10.2792 10.2792 10.5481 10.5481 10.6129 10.6129 10.8298 10.8298 11.2109 11.2109 11.8288 11.8288 12.3144 12.3144 13.1587 13.1587 13.1831 13.1831 13.2267 13.2267 13.5334 13.5334 16.0616 16.0616 17.2379 17.2379 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 0.6604 0.6604 0.2447 0.2447 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4891 PWs) bands (ev): -65.0613 -65.0613 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7036 -1.7036 -1.6961 -1.6961 -0.8815 -0.8815 -0.8497 -0.8497 -0.8300 -0.8300 6.5620 6.5620 7.9842 7.9842 8.9135 8.9135 9.6033 9.6033 9.8053 9.8053 9.9191 9.9191 10.0909 10.0909 10.1973 10.1973 10.3015 10.3015 10.3698 10.3698 10.4547 10.4547 10.5521 10.5521 11.4261 11.4261 12.1108 12.1108 12.6898 12.6898 13.1111 13.1111 13.2365 13.2365 13.6593 13.6593 14.0160 14.0160 16.1783 16.1783 19.5061 19.5061 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 0.9847 0.9847 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4907 PWs) bands (ev): -65.0630 -65.0630 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7033 -1.7033 -1.6969 -1.6969 -0.8814 -0.8814 -0.8497 -0.8497 -0.8313 -0.8313 6.2043 6.2043 8.0910 8.0910 9.0746 9.0746 9.6598 9.6598 9.7305 9.7305 9.9419 9.9419 10.0440 10.0440 10.1834 10.1834 10.2293 10.2293 10.3530 10.3530 10.4625 10.4625 10.6651 10.6651 11.5520 11.5520 12.0612 12.0612 12.9247 12.9247 13.0871 13.0871 13.2329 13.2329 13.8206 13.8206 14.1437 14.1437 17.3626 17.3626 18.2393 18.2393 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 0.9974 0.9974 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4898 PWs) bands (ev): -65.0621 -65.0621 -34.8452 -34.8452 -33.6432 -33.6432 -33.6428 -33.6428 -1.7025 -1.7025 -1.6977 -1.6977 -0.8800 -0.8800 -0.8508 -0.8508 -0.8324 -0.8324 6.0403 6.0403 8.4540 8.4540 8.8558 8.8558 9.6233 9.6233 9.6525 9.6525 9.9690 9.9690 10.0558 10.0558 10.1749 10.1749 10.2175 10.2175 10.3233 10.3233 10.4422 10.4422 10.8225 10.8225 11.2361 11.2361 12.3874 12.3874 12.9896 12.9896 13.0214 13.0214 13.4323 13.4323 13.5989 13.5989 14.8554 14.8554 16.2563 16.2563 19.9737 19.9737 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 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 ( 4899 PWs) bands (ev): -65.0620 -65.0620 -34.8452 -34.8452 -33.6432 -33.6432 -33.6429 -33.6429 -1.7024 -1.7024 -1.6967 -1.6967 -0.8818 -0.8818 -0.8455 -0.8455 -0.8334 -0.8334 6.8002 6.8002 8.3350 8.3350 8.5634 8.5634 9.5011 9.5011 9.8983 9.8983 9.9715 9.9715 10.0610 10.0610 10.1913 10.1913 10.2428 10.2428 10.4028 10.4028 10.5038 10.5038 10.5747 10.5747 11.2250 11.2250 11.5910 11.5910 12.8874 12.8874 13.0726 13.0726 13.2552 13.2552 13.3331 13.3331 13.6381 13.6381 17.4088 17.4088 19.5140 19.5140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1678 ev ! total energy = -590.36869121 Ry Harris-Foulkes estimate = -590.36869122 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.98693398 Ry hartree contribution = 145.61966598 Ry xc contribution = -158.08338167 Ry ewald contribution = -390.91776143 Ry smearing contrib. (-TS) = -0.00028011 Ry convergence has been achieved in 10 iterations Writing output data file MnInCu2.save init_run : 2.36s CPU 2.61s WALL ( 1 calls) electrons : 64.22s CPU 66.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.06s CPU 2.17s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 54.24s CPU 56.12s WALL ( 11 calls) sum_band : 9.32s CPU 9.45s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.63s CPU 0.64s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 1012 calls) cegterg : 51.46s CPU 52.21s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.57s WALL ( 484 calls) addusdens : 0.29s CPU 0.29s WALL ( 11 calls) Called by *egterg: h_psi : 36.94s CPU 37.39s WALL ( 1708 calls) s_psi : 1.51s CPU 1.71s WALL ( 1708 calls) g_psi : 0.08s CPU 0.07s WALL ( 1180 calls) cdiaghg : 10.06s CPU 9.99s WALL ( 1620 calls) cegterg:over : 1.48s CPU 1.50s WALL ( 1180 calls) cegterg:upda : 1.06s CPU 1.17s WALL ( 1180 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 484 calls) cdiaghg:chol : 0.61s CPU 0.59s WALL ( 1620 calls) cdiaghg:inve : 0.37s CPU 0.34s WALL ( 1620 calls) cdiaghg:para : 0.54s CPU 0.59s WALL ( 3240 calls) Called by h_psi: h_psi:vloc : 32.42s CPU 33.02s WALL ( 1708 calls) h_psi:vnl : 4.38s CPU 4.26s WALL ( 1708 calls) add_vuspsi : 2.38s CPU 2.27s WALL ( 1708 calls) General routines calbec : 2.63s CPU 2.65s WALL ( 2192 calls) fft : 0.04s CPU 0.05s WALL ( 211 calls) fftw : 36.74s CPU 37.29s WALL ( 355380 calls) Parallel routines fft_scatter : 12.96s CPU 13.13s WALL ( 355591 calls) PWSCF : 1m10.86s CPU 1m15.78s WALL This run was terminated on: 17:31:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=