Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:21 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 45 23 7 2255 857 133 Max 46 24 8 2260 880 138 Sum 1627 847 253 81249 31237 4889 bravais-lattice index = 14 lattice parameter (alat) = 8.4994 a.u. unit-cell volume = 820.7157 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 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)= 8.499421 celldm(2)= 1.000000 celldm(3)= 1.543456 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.543456 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.647897 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Ni 10.00 58.69340 Ni( 1.00) B 3.00 10.81100 B( 1.00) Y 11.00 88.90590 Y( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1619742), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3239484), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1619742), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3239484), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1619742), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3239484), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1619742), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3239484), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1619742), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3239484), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1619742), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3239484), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1619742), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3239484), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1619742), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3239484), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 81249 G-vectors FFT dimensions: ( 50, 50, 75) Smooth grid: 31237 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 220, 130) NL pseudopotentials 0.62 Mb ( 110, 368) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2257) G-vector shells 0.01 Mb ( 1104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 220, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.46 Mb ( 368, 2, 130) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 107.98929, renormalised to 108.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 52.1 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 1.8 total cpu time spent up to now is 23.3 secs total energy = -983.71903101 Ry Harris-Foulkes estimate = -984.42755314 Ry estimated scf accuracy < 0.89138448 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 4.5 total cpu time spent up to now is 39.2 secs total energy = -982.90491952 Ry Harris-Foulkes estimate = -985.18196997 Ry estimated scf accuracy < 8.32496117 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 3.5 total cpu time spent up to now is 50.8 secs total energy = -983.94966408 Ry Harris-Foulkes estimate = -984.51944312 Ry estimated scf accuracy < 2.85227524 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 3.0 total cpu time spent up to now is 59.0 secs total energy = -984.15430999 Ry Harris-Foulkes estimate = -984.26934526 Ry estimated scf accuracy < 0.52008014 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 1.5 total cpu time spent up to now is 65.7 secs total energy = -984.20853239 Ry Harris-Foulkes estimate = -984.23060309 Ry estimated scf accuracy < 0.14326482 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.9 total cpu time spent up to now is 72.6 secs total energy = -984.21156617 Ry Harris-Foulkes estimate = -984.22028743 Ry estimated scf accuracy < 0.04280975 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 4.0 total cpu time spent up to now is 81.7 secs total energy = -984.21854617 Ry Harris-Foulkes estimate = -984.21906089 Ry estimated scf accuracy < 0.00210348 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 5.3 total cpu time spent up to now is 94.7 secs total energy = -984.21899796 Ry Harris-Foulkes estimate = -984.21911796 Ry estimated scf accuracy < 0.00023354 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 104.6 secs total energy = -984.21905216 Ry Harris-Foulkes estimate = -984.21909233 Ry estimated scf accuracy < 0.00015141 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 1.5 total cpu time spent up to now is 111.2 secs total energy = -984.21906257 Ry Harris-Foulkes estimate = -984.21906642 Ry estimated scf accuracy < 0.00000732 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 3.9 total cpu time spent up to now is 124.3 secs total energy = -984.21906624 Ry Harris-Foulkes estimate = -984.21906775 Ry estimated scf accuracy < 0.00000414 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 2.2 total cpu time spent up to now is 132.0 secs total energy = -984.21906686 Ry Harris-Foulkes estimate = -984.21906689 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 141.4 secs total energy = -984.21906689 Ry Harris-Foulkes estimate = -984.21906689 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 2.2 total cpu time spent up to now is 148.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3885 PWs) bands (ev): -24.3418 -24.3418 -24.2861 -24.2861 -5.6646 -5.6646 -5.5146 -5.5146 -4.3646 -4.3646 -4.2839 -4.2839 -4.1543 -4.1543 -3.9872 -3.9872 5.2473 5.2473 9.0103 9.0103 9.2502 9.2502 10.0563 10.0563 10.4285 10.4285 10.4300 10.4300 11.3346 11.3346 11.5681 11.5681 12.1838 12.1838 12.6220 12.6220 12.6303 12.6303 12.9534 12.9534 12.9603 12.9603 13.0141 13.0141 13.0790 13.0790 13.0969 13.0969 13.1853 13.1853 13.2108 13.2108 13.3744 13.3744 13.8868 13.8868 13.9299 13.9299 14.1707 14.1707 14.5014 14.5014 14.5737 14.5737 14.6440 14.6440 14.9822 14.9822 14.9918 14.9918 15.0540 15.0540 15.0867 15.0867 15.3845 15.3845 15.4738 15.4738 15.5044 15.5044 15.6006 15.6006 15.6193 15.6193 15.6633 15.6633 15.7074 15.7074 15.7573 15.7573 15.7758 15.7758 15.7824 15.7824 15.9910 15.9910 16.3132 16.3132 16.3837 16.3837 16.4015 16.4015 16.4546 16.4546 17.0221 17.0221 17.0253 17.0253 17.2524 17.2524 17.3620 17.3620 17.3876 17.3876 17.4421 17.4421 18.3501 18.3501 18.4007 18.4007 18.5045 18.5045 18.5187 18.5187 18.9323 18.9323 22.0824 22.0824 22.1226 22.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1530 0.1530 0.1249 0.1249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1620 ( 3897 PWs) bands (ev): -24.3381 -24.3381 -24.2899 -24.2899 -5.6460 -5.6460 -5.5236 -5.5236 -4.3236 -4.3236 -4.2819 -4.2819 -4.1563 -4.1563 -4.0455 -4.0455 5.3077 5.3077 8.5566 8.5566 9.2697 9.2697 10.4283 10.4283 10.4294 10.4294 10.5766 10.5766 11.2240 11.2240 11.5525 11.5525 12.2282 12.2282 12.6568 12.6568 12.6650 12.6650 12.7701 12.7701 12.7837 12.7837 12.9900 12.9900 13.1229 13.1229 13.1307 13.1307 13.4104 13.4104 13.4436 13.4436 13.6630 13.6630 13.8723 13.8723 13.8852 13.8852 14.4047 14.4047 14.4222 14.4222 14.4335 14.4335 14.6482 14.6482 15.0184 15.0184 15.0214 15.0214 15.1404 15.1404 15.1747 15.1747 15.3858 15.3858 15.4657 15.4657 15.5115 15.5115 15.5166 15.5166 15.5267 15.5267 15.5539 15.5539 15.6142 15.6142 15.6224 15.6224 15.6555 15.6555 15.7804 15.7804 15.8262 15.8262 15.9053 15.9053 15.9839 15.9839 16.6935 16.6935 17.0233 17.0233 17.0283 17.0283 17.0653 17.0653 17.0972 17.0972 17.4320 17.4320 17.4371 17.4371 17.4805 17.4805 18.1964 18.1964 18.2438 18.2438 18.3793 18.3793 18.4087 18.4087 19.4926 19.4926 21.8953 21.8953 21.9207 21.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1417 0.1417 0.1024 0.1024 0.0075 0.0075 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3239 ( 3916 PWs) bands (ev): -24.3337 -24.3337 -24.2944 -24.2944 -5.6234 -5.6234 -5.5365 -5.5365 -4.2799 -4.2799 -4.2486 -4.2486 -4.1584 -4.1584 -4.1380 -4.1380 5.3732 5.3732 8.2489 8.2489 9.2910 9.2910 10.4279 10.4279 10.4287 10.4287 10.9889 10.9889 11.1249 11.1249 11.4922 11.4922 12.2792 12.2792 12.6722 12.6722 12.6879 12.6879 12.6921 12.6921 12.7028 12.7028 12.9447 12.9447 13.1701 13.1701 13.1743 13.1743 13.5579 13.5579 13.5960 13.5960 13.8246 13.8246 13.8552 13.8552 14.0567 14.0567 14.2899 14.2899 14.3408 14.3408 14.6349 14.6349 14.9544 14.9544 15.0678 15.0678 15.1309 15.1309 15.1803 15.1803 15.2331 15.2331 15.2366 15.2366 15.3113 15.3113 15.3130 15.3130 15.3920 15.3920 15.5044 15.5044 15.5222 15.5222 15.5933 15.5933 15.6229 15.6229 15.6368 15.6368 15.6854 15.6854 15.7379 15.7379 15.7583 15.7583 15.8018 15.8018 15.8738 15.8738 17.0238 17.0238 17.0269 17.0269 17.5447 17.5447 17.5918 17.5918 17.6413 17.6413 17.6809 17.6809 17.7347 17.7347 17.7996 17.7996 17.8292 17.8292 18.1820 18.1820 18.2409 18.2409 20.2498 20.2498 21.2702 21.2702 21.7838 21.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1371 0.1371 0.1128 0.1128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3905 PWs) bands (ev): -24.3408 -24.3408 -24.2854 -24.2854 -5.6688 -5.6688 -5.5230 -5.5230 -4.3646 -4.3646 -4.3049 -4.3049 -4.1621 -4.1621 -3.9916 -3.9916 5.4753 5.4753 8.8642 8.8642 9.1320 9.1320 10.2606 10.2606 10.5938 10.5938 10.7773 10.7773 11.3794 11.3794 11.6756 11.6756 12.3087 12.3087 12.5788 12.5788 12.6831 12.6831 12.7244 12.7244 12.9042 12.9042 13.0052 13.0052 13.1013 13.1013 13.2032 13.2032 13.2426 13.2426 13.2544 13.2544 13.3971 13.3971 13.9181 13.9181 13.9622 13.9622 14.1630 14.1630 14.3055 14.3055 14.4552 14.4552 14.5750 14.5750 14.8949 14.8949 14.9615 14.9615 14.9942 14.9942 15.0524 15.0524 15.1259 15.1259 15.2492 15.2492 15.3266 15.3266 15.3805 15.3805 15.4673 15.4673 15.4821 15.4821 15.5844 15.5844 15.7168 15.7168 15.7464 15.7464 15.8561 15.8561 16.0179 16.0179 16.4102 16.4102 16.4373 16.4373 16.4818 16.4818 16.5833 16.5833 16.6786 16.6786 16.7366 16.7366 16.8926 16.8926 17.5773 17.5773 17.7656 17.7656 17.8216 17.8216 17.9205 17.9205 18.3051 18.3051 18.9048 18.9048 18.9121 18.9121 19.2239 19.2239 22.0195 22.0195 22.2552 22.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1620 ( 3892 PWs) bands (ev): -24.3372 -24.3372 -24.2891 -24.2891 -5.6519 -5.6519 -5.5304 -5.5304 -4.3255 -4.3255 -4.3015 -4.3015 -4.1646 -4.1646 -4.0487 -4.0487 5.5310 5.5310 8.7198 8.7198 8.8683 8.8683 10.5873 10.5873 10.7462 10.7462 10.8216 10.8216 11.2964 11.2964 11.6661 11.6661 12.3135 12.3135 12.5486 12.5486 12.6943 12.6943 12.7114 12.7114 12.8204 12.8204 12.9969 12.9969 13.1242 13.1242 13.2151 13.2151 13.4212 13.4212 13.4811 13.4811 13.5397 13.5397 13.8417 13.8417 13.8666 13.8666 14.2839 14.2839 14.3220 14.3220 14.3528 14.3528 14.6054 14.6054 14.9316 14.9316 14.9670 14.9670 15.0482 15.0482 15.0853 15.0853 15.1215 15.1215 15.1681 15.1681 15.2947 15.2947 15.3898 15.3898 15.4373 15.4373 15.4834 15.4834 15.5602 15.5602 15.6600 15.6600 15.7151 15.7151 15.7681 15.7681 15.8574 15.8574 15.9709 15.9709 16.0377 16.0377 16.5464 16.5464 16.7275 16.7275 16.7472 16.7472 17.0707 17.0707 17.2339 17.2339 17.4094 17.4094 17.6000 17.6000 17.9218 17.9218 17.9597 17.9597 18.2093 18.2093 18.7749 18.7749 18.9157 18.9157 19.7201 19.7201 21.7494 21.7494 21.7792 21.7792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3239 ( 3888 PWs) bands (ev): -24.3328 -24.3328 -24.2935 -24.2935 -5.6321 -5.6321 -5.5405 -5.5405 -4.3015 -4.3015 -4.2501 -4.2501 -4.1677 -4.1677 -4.1382 -4.1382 5.5910 5.5910 8.4321 8.4321 8.8720 8.8720 10.5809 10.5809 10.8786 10.8786 11.1601 11.1601 11.1906 11.1906 11.6102 11.6102 12.3004 12.3004 12.5921 12.5921 12.6559 12.6559 12.7051 12.7051 12.8042 12.8042 12.9741 12.9741 13.1856 13.1856 13.2555 13.2555 13.4951 13.4951 13.6100 13.6100 13.6452 13.6452 13.8745 13.8745 13.9791 13.9791 14.1178 14.1178 14.2056 14.2056 14.5795 14.5795 14.6187 14.6187 14.8047 14.8047 14.8944 14.8944 15.0980 15.0980 15.1634 15.1634 15.2191 15.2191 15.2670 15.2670 15.3454 15.3454 15.3908 15.3908 15.4248 15.4248 15.4267 15.4267 15.4903 15.4903 15.5744 15.5744 15.5990 15.5990 15.7301 15.7301 15.7493 15.7493 15.7896 15.7896 15.8859 15.8859 16.3386 16.3386 16.5427 16.5427 16.7565 16.7565 16.8036 16.8036 17.6056 17.6056 17.6891 17.6891 17.7564 17.7564 17.8669 17.8669 18.1754 18.1754 18.2901 18.2901 18.4901 18.4901 18.7648 18.7648 20.5916 20.5916 20.8267 20.8267 21.5870 21.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3893 PWs) bands (ev): -24.3386 -24.3386 -24.2838 -24.2838 -5.6797 -5.6797 -5.5410 -5.5410 -4.3730 -4.3730 -4.3426 -4.3426 -4.1789 -4.1789 -4.0003 -4.0003 6.0888 6.0888 8.2568 8.2568 9.4574 9.4574 10.7838 10.7838 11.0272 11.0272 11.0765 11.0765 11.4419 11.4419 11.9735 11.9735 12.3519 12.3519 12.4894 12.4894 12.6478 12.6478 12.7776 12.7776 12.8603 12.8603 13.0407 13.0407 13.0769 13.0769 13.3349 13.3349 13.3658 13.3658 13.3869 13.3869 13.5432 13.5432 13.8823 13.8823 13.9236 13.9236 14.0813 14.0813 14.1072 14.1072 14.2513 14.2513 14.3425 14.3425 14.4300 14.4300 14.5436 14.5436 14.6708 14.6708 14.7196 14.7196 14.9130 14.9130 14.9566 14.9566 15.0756 15.0756 15.1650 15.1650 15.2238 15.2238 15.4285 15.4285 15.5157 15.5157 15.5932 15.5932 15.7830 15.7830 15.8165 15.8165 15.8676 15.8676 15.9804 15.9804 16.3056 16.3056 16.3832 16.3832 16.4263 16.4263 16.5625 16.5625 16.6443 16.6443 16.9485 16.9485 17.2943 17.2943 18.3909 18.3909 18.4541 18.4541 18.4959 18.4959 18.5518 18.5518 18.9688 18.9688 19.2148 19.2148 20.1008 20.1008 21.8538 21.8538 22.1738 22.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9758 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1620 ( 3910 PWs) bands (ev): -24.3351 -24.3351 -24.2873 -24.2873 -5.6666 -5.6666 -5.5447 -5.5447 -4.3571 -4.3571 -4.3167 -4.3167 -4.1829 -4.1829 -4.0547 -4.0547 6.1316 6.1316 8.2547 8.2547 9.1572 9.1572 11.0068 11.0068 11.1729 11.1729 11.1797 11.1797 11.4501 11.4501 11.9911 11.9911 12.2260 12.2260 12.3707 12.3707 12.7252 12.7252 12.7586 12.7586 12.9714 12.9714 12.9998 12.9998 13.1247 13.1247 13.3757 13.3757 13.3957 13.3957 13.4927 13.4927 13.5969 13.5969 13.6312 13.6312 13.9154 13.9154 14.0146 14.0146 14.0557 14.0557 14.2271 14.2271 14.2709 14.2709 14.4837 14.4837 14.6248 14.6248 14.7989 14.7989 14.8668 14.8668 14.8909 14.8909 14.9451 14.9451 15.0215 15.0215 15.2309 15.2309 15.2834 15.2834 15.3667 15.3667 15.4270 15.4270 15.5296 15.5296 15.6744 15.6744 15.7500 15.7500 15.9383 15.9383 16.0100 16.0100 16.0905 16.0905 16.1418 16.1418 16.3383 16.3383 16.4126 16.4126 16.9679 16.9679 17.5716 17.5716 17.6079 17.6079 17.8831 17.8831 18.1839 18.1839 18.3744 18.3744 18.6608 18.6608 19.2159 19.2159 19.4206 19.4206 20.0627 20.0627 21.3450 21.3450 21.7748 21.7748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9068 0.9068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3239 ( 3900 PWs) bands (ev): -24.3310 -24.3310 -24.2916 -24.2916 -5.6523 -5.6523 -5.5495 -5.5495 -4.3497 -4.3497 -4.2506 -4.2506 -4.1903 -4.1903 -4.1373 -4.1373 6.1773 6.1773 8.2528 8.2528 8.9300 8.9300 10.9865 10.9865 11.3467 11.3467 11.4008 11.4008 11.5618 11.5618 11.9956 11.9956 12.1078 12.1078 12.1717 12.1717 12.7595 12.7595 12.8581 12.8581 12.9527 12.9527 13.1083 13.1083 13.1739 13.1739 13.2393 13.2393 13.4257 13.4257 13.6283 13.6283 13.6737 13.6737 13.7534 13.7534 13.7849 13.7849 13.8907 13.8907 13.9948 13.9948 14.1217 14.1217 14.1865 14.1865 14.4494 14.4494 14.7678 14.7678 14.8148 14.8148 14.8473 14.8473 14.8995 14.8995 15.0927 15.0927 15.1040 15.1040 15.2128 15.2128 15.2567 15.2567 15.3540 15.3540 15.4142 15.4142 15.4799 15.4799 15.6517 15.6517 15.7234 15.7234 15.7964 15.7964 15.8494 15.8494 16.0375 16.0375 16.2782 16.2782 16.3498 16.3498 16.3723 16.3723 16.9693 16.9693 17.6211 17.6211 17.7510 17.7510 17.7820 17.7820 18.2925 18.2925 18.4328 18.4328 18.8996 18.8996 19.1669 19.1669 19.2752 19.2752 20.2913 20.2913 21.0039 21.0039 21.2235 21.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8972 0.8972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3920 PWs) bands (ev): -24.3369 -24.3369 -24.2825 -24.2825 -5.6902 -5.6902 -5.5544 -5.5544 -4.4007 -4.4007 -4.3507 -4.3507 -4.1915 -4.1915 -4.0064 -4.0064 6.8870 6.8870 7.6346 7.6346 9.8106 9.8106 10.8965 10.8965 11.3701 11.3701 11.3969 11.3969 11.5181 11.5181 12.0617 12.0617 12.4836 12.4836 12.5821 12.5821 12.7999 12.7999 12.8031 12.8031 12.8794 12.8794 12.9522 12.9522 13.1814 13.1814 13.2154 13.2154 13.3736 13.3736 13.6191 13.6191 13.6878 13.6878 13.7366 13.7366 13.8428 13.8428 13.9064 13.9064 14.0059 14.0059 14.1069 14.1069 14.1556 14.1556 14.2170 14.2170 14.3155 14.3155 14.3576 14.3576 14.4834 14.4834 14.5874 14.5874 14.7350 14.7350 14.8337 14.8337 14.8542 14.8542 15.1708 15.1708 15.1984 15.1984 15.4960 15.4960 15.6203 15.6203 15.6367 15.6367 15.7452 15.7452 15.8210 15.8210 15.8635 15.8635 16.2403 16.2403 16.3165 16.3165 16.3814 16.3814 16.4811 16.4811 16.5448 16.5448 16.6203 16.6203 17.7648 17.7648 18.7404 18.7404 18.8343 18.8343 18.8817 18.8817 19.0469 19.0469 19.2565 19.2565 19.3455 19.3455 21.2626 21.2626 21.4361 21.4361 21.5142 21.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1620 ( 3912 PWs) bands (ev): -24.3335 -24.3335 -24.2860 -24.2860 -5.6798 -5.6798 -5.5554 -5.5554 -4.3931 -4.3931 -4.3169 -4.3169 -4.1968 -4.1968 -4.0587 -4.0587 6.9122 6.9122 7.6411 7.6411 9.6618 9.6618 11.0137 11.0137 11.3658 11.3658 11.4838 11.4838 11.6398 11.6398 11.9092 11.9092 12.4321 12.4321 12.5473 12.5473 12.7797 12.7797 12.8668 12.8668 12.9030 12.9030 12.9832 12.9832 13.1949 13.1949 13.2653 13.2653 13.4943 13.4943 13.5721 13.5721 13.6090 13.6090 13.6509 13.6509 13.7672 13.7672 13.8804 13.8804 13.9280 13.9280 14.0992 14.0992 14.1782 14.1782 14.1984 14.1984 14.2693 14.2693 14.4656 14.4656 14.5186 14.5186 14.6040 14.6040 14.6459 14.6459 14.9026 14.9026 15.1551 15.1551 15.1707 15.1707 15.2342 15.2342 15.3784 15.3784 15.4619 15.4619 15.6295 15.6295 15.6605 15.6605 15.8195 15.8195 15.8286 15.8286 16.2023 16.2023 16.2848 16.2848 16.2950 16.2950 16.4632 16.4632 16.7062 16.7062 17.4433 17.4433 17.8381 17.8381 18.3448 18.3448 18.5201 18.5201 18.6666 18.6666 19.1782 19.1782 19.2702 19.2702 19.5822 19.5822 21.0733 21.0733 21.0911 21.0911 21.3993 21.3993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3239 ( 3912 PWs) bands (ev): -24.3295 -24.3295 -24.2900 -24.2900 -5.6690 -5.6690 -5.5567 -5.5567 -4.3867 -4.3867 -4.2495 -4.2495 -4.2089 -4.2089 -4.1365 -4.1365 6.9382 6.9382 7.6477 7.6477 9.5339 9.5339 11.2869 11.2869 11.3221 11.3221 11.4441 11.4441 11.5378 11.5378 12.0712 12.0712 12.2189 12.2189 12.5623 12.5623 12.7828 12.7828 12.8498 12.8498 13.0747 13.0747 13.1067 13.1067 13.1880 13.1880 13.3066 13.3066 13.4196 13.4196 13.5315 13.5315 13.5753 13.5753 13.6135 13.6135 13.6882 13.6882 13.9042 13.9042 13.9251 13.9251 13.9501 13.9501 14.1716 14.1716 14.1998 14.1998 14.3203 14.3203 14.4390 14.4390 14.4937 14.4937 14.5977 14.5977 14.7037 14.7037 14.9843 14.9843 15.1859 15.1859 15.2339 15.2339 15.2856 15.2856 15.3707 15.3707 15.5037 15.5037 15.6546 15.6546 15.6644 15.6644 15.7055 15.7055 15.7387 15.7387 15.8809 15.8809 16.2045 16.2045 16.3227 16.3227 16.8085 16.8085 17.4323 17.4323 17.5628 17.5628 17.8710 17.8710 17.9002 17.9002 18.3900 18.3900 18.6044 18.6044 18.9537 18.9537 19.2582 19.2582 20.2936 20.2936 20.3499 20.3499 20.7460 20.7460 21.2053 21.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3901 PWs) bands (ev): -24.3393 -24.3393 -24.2842 -24.2842 -5.6764 -5.6764 -5.5361 -5.5361 -4.3671 -4.3671 -4.3359 -4.3359 -4.1743 -4.1743 -3.9983 -3.9983 5.8971 5.8971 8.4355 8.4355 9.3619 9.3619 10.6006 10.6006 10.8355 10.8355 11.1092 11.1092 11.4299 11.4299 11.8696 11.8696 12.4078 12.4078 12.5361 12.5361 12.5728 12.5728 12.6772 12.6772 12.7880 12.7880 13.0526 13.0526 13.2391 13.2391 13.2809 13.2809 13.3620 13.3620 13.3959 13.3959 13.4120 13.4120 13.9137 13.9137 14.0235 14.0235 14.0569 14.0569 14.1388 14.1388 14.2724 14.2724 14.4465 14.4465 14.4852 14.4852 14.6015 14.6015 14.7844 14.7844 14.8751 14.8751 14.9042 14.9042 15.0361 15.0361 15.1882 15.1882 15.2505 15.2505 15.3379 15.3379 15.3972 15.3972 15.4856 15.4856 15.6481 15.6481 15.7638 15.7638 15.8040 15.8040 16.0764 16.0764 16.1414 16.1414 16.3472 16.3472 16.4368 16.4368 16.5432 16.5432 16.5781 16.5781 16.7290 16.7290 16.9517 16.9517 17.0481 17.0481 17.8673 17.8673 18.3740 18.3740 18.5344 18.5344 18.5508 18.5508 18.8759 18.8759 19.1852 19.1852 19.8382 19.8382 21.7758 21.7758 22.3492 22.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9696 0.9696 0.0260 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1620 ( 3895 PWs) bands (ev): -24.3357 -24.3357 -24.2878 -24.2878 -5.6622 -5.6622 -5.5408 -5.5408 -4.3434 -4.3434 -4.3175 -4.3175 -4.1779 -4.1779 -4.0535 -4.0535 5.9440 5.9440 8.4330 8.4330 9.0236 9.0236 10.7819 10.7819 11.0771 11.0771 11.1779 11.1779 11.4390 11.4390 11.8716 11.8716 12.2793 12.2793 12.3822 12.3822 12.6506 12.6506 12.8014 12.8014 12.8149 12.8149 13.0893 13.0893 13.1646 13.1646 13.3552 13.3552 13.3722 13.3722 13.4901 13.4901 13.6031 13.6031 13.7051 13.7051 13.8052 13.8052 14.0916 14.0916 14.1741 14.1741 14.2382 14.2382 14.4589 14.4589 14.5119 14.5119 14.6669 14.6669 14.8403 14.8403 14.9118 14.9118 15.0155 15.0155 15.0243 15.0243 15.1576 15.1576 15.2746 15.2746 15.3243 15.3243 15.3973 15.3973 15.5180 15.5180 15.5518 15.5518 15.6168 15.6168 15.8796 15.8796 15.9165 15.9165 15.9891 15.9891 16.0802 16.0802 16.1622 16.1622 16.5074 16.5074 16.6158 16.6158 16.9432 16.9432 17.2407 17.2407 17.5482 17.5482 17.7244 17.7244 18.0487 18.0487 18.5377 18.5377 18.5624 18.5624 18.9062 18.9062 19.6395 19.6395 19.6864 19.6864 21.4844 21.4844 21.8050 21.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3239 ( 3896 PWs) bands (ev): -24.3315 -24.3315 -24.2921 -24.2921 -5.6465 -5.6465 -5.5469 -5.5469 -4.3357 -4.3357 -4.2517 -4.2517 -4.1832 -4.1832 -4.1383 -4.1383 5.9941 5.9941 8.4302 8.4302 8.7752 8.7752 10.7829 10.7829 11.2997 11.2997 11.3898 11.3898 11.4633 11.4633 11.8424 11.8424 12.1728 12.1728 12.3030 12.3030 12.7340 12.7340 12.7731 12.7731 12.8281 12.8281 13.1764 13.1764 13.2270 13.2270 13.2403 13.2403 13.3963 13.3963 13.5700 13.5700 13.6818 13.6818 13.8134 13.8134 13.8773 13.8773 13.8894 13.8894 14.0892 14.0892 14.2774 14.2774 14.3083 14.3083 14.3906 14.3906 14.8343 14.8343 14.8632 14.8632 14.9164 14.9164 15.0596 15.0596 15.1147 15.1147 15.1904 15.1904 15.3175 15.3175 15.3606 15.3606 15.3789 15.3789 15.4676 15.4676 15.5127 15.5127 15.6730 15.6730 15.7250 15.7250 15.7841 15.7841 15.8560 15.8560 16.0038 16.0038 16.1481 16.1481 16.4837 16.4837 16.6388 16.6388 16.7285 16.7285 17.3743 17.3743 17.4055 17.4055 18.1957 18.1957 18.2240 18.2240 18.4980 18.4980 18.6729 18.6729 18.7575 18.7575 19.3595 19.3595 20.2458 20.2458 21.0854 21.0854 21.3231 21.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3906 PWs) bands (ev): -24.3373 -24.3373 -24.2828 -24.2828 -5.6874 -5.6874 -5.5511 -5.5511 -4.3894 -4.3894 -4.3540 -4.3540 -4.1890 -4.1890 -4.0061 -4.0061 6.6050 6.6050 7.9370 7.9370 9.7545 9.7545 10.8784 10.8784 11.0994 11.0994 11.3209 11.3209 11.3651 11.3651 12.1319 12.1319 12.3864 12.3864 12.5283 12.5283 12.7178 12.7178 12.8064 12.8064 12.8646 12.8646 13.1216 13.1216 13.1579 13.1579 13.3205 13.3205 13.3853 13.3853 13.6015 13.6015 13.6922 13.6922 13.7666 13.7666 13.8335 13.8335 13.8778 13.8778 13.9898 13.9898 14.1001 14.1001 14.1383 14.1383 14.2796 14.2796 14.3165 14.3165 14.4755 14.4755 14.5827 14.5827 14.6134 14.6134 14.9125 14.9125 14.9942 14.9942 15.0879 15.0879 15.1014 15.1014 15.2832 15.2832 15.3393 15.3393 15.5347 15.5347 15.7638 15.7638 15.9119 15.9119 15.9347 15.9347 16.0111 16.0111 16.2494 16.2494 16.3154 16.3154 16.3770 16.3770 16.4473 16.4473 16.5372 16.5372 16.7194 16.7194 17.5331 17.5331 18.3110 18.3110 18.6259 18.6259 18.8855 18.8855 18.9898 18.9898 19.1684 19.1684 19.4827 19.4827 20.8593 20.8593 21.3520 21.3520 21.4991 21.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1620 ( 3919 PWs) bands (ev): -24.3339 -24.3339 -24.2863 -24.2863 -5.6764 -5.6764 -5.5528 -5.5528 -4.3820 -4.3820 -4.3197 -4.3197 -4.1938 -4.1938 -4.0591 -4.0591 6.6367 6.6367 7.9364 7.9364 9.5378 9.5378 10.8949 10.8949 11.3229 11.3229 11.3805 11.3805 11.5434 11.5434 12.0617 12.0617 12.3023 12.3023 12.3572 12.3572 12.7995 12.7995 12.8467 12.8467 12.9173 12.9173 13.0998 13.0998 13.1772 13.1772 13.3215 13.3215 13.4058 13.4058 13.5570 13.5570 13.6646 13.6646 13.7391 13.7391 13.8225 13.8225 13.8607 13.8607 13.9107 13.9107 13.9909 13.9909 14.1149 14.1149 14.2277 14.2277 14.3713 14.3713 14.5596 14.5596 14.6819 14.6819 14.7950 14.7950 14.8823 14.8823 15.0188 15.0188 15.0917 15.0917 15.1421 15.1421 15.3086 15.3086 15.3799 15.3799 15.5452 15.5452 15.5980 15.5980 15.7115 15.7115 15.8482 15.8482 16.0356 16.0356 16.1285 16.1285 16.2729 16.2729 16.3401 16.3401 16.3615 16.3615 16.6885 16.6885 17.3777 17.3777 17.6025 17.6025 18.2402 18.2402 18.3442 18.3442 18.8462 18.8462 18.9827 18.9827 19.3543 19.3543 19.6155 19.6155 20.3223 20.3223 21.2349 21.2349 21.4121 21.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3239 ( 3908 PWs) bands (ev): -24.3298 -24.3298 -24.2903 -24.2903 -5.6649 -5.6649 -5.5549 -5.5549 -4.3763 -4.3763 -4.2531 -4.2531 -4.2021 -4.2021 -4.1393 -4.1393 6.6699 6.6699 7.9358 7.9358 9.3646 9.3646 10.9069 10.9069 11.4075 11.4075 11.6288 11.6288 11.7555 11.7555 11.9751 11.9751 12.0110 12.0110 12.3216 12.3216 12.7838 12.7838 12.8667 12.8667 13.0675 13.0675 13.1227 13.1227 13.2795 13.2795 13.2886 13.2886 13.4053 13.4053 13.4466 13.4466 13.6752 13.6752 13.7052 13.7052 13.7670 13.7670 13.8622 13.8622 13.8903 13.8903 13.9936 13.9936 14.0681 14.0681 14.1414 14.1414 14.3299 14.3299 14.5979 14.5979 14.7636 14.7636 14.8015 14.8015 14.8941 14.8941 15.0259 15.0259 15.2090 15.2090 15.2934 15.2934 15.3391 15.3391 15.3774 15.3774 15.4852 15.4852 15.5636 15.5636 15.6736 15.6736 15.7171 15.7171 15.8490 15.8490 16.0447 16.0447 16.2457 16.2457 16.3623 16.3623 16.4207 16.4207 17.0906 17.0906 17.3600 17.3600 17.6354 17.6354 18.2894 18.2894 18.5340 18.5340 18.6432 18.6432 19.0371 19.0371 19.3246 19.3246 19.7820 19.7820 19.8422 19.8422 21.1524 21.1524 21.2466 21.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3921 PWs) bands (ev): -24.3364 -24.3364 -24.2821 -24.2821 -5.6929 -5.6929 -5.5573 -5.5573 -4.4058 -4.4058 -4.3550 -4.3550 -4.1953 -4.1953 -4.0094 -4.0094 7.2756 7.2756 7.4277 7.4277 10.0190 10.0190 10.7220 10.7220 11.1969 11.1969 11.2911 11.2911 11.4533 11.4533 12.3706 12.3706 12.5695 12.5695 12.6708 12.6708 12.7126 12.7126 12.8832 12.8832 12.9854 12.9854 13.0267 13.0267 13.1239 13.1239 13.1839 13.1839 13.3945 13.3945 13.4374 13.4374 13.5271 13.5271 13.7858 13.7858 13.8733 13.8733 13.9245 13.9245 13.9328 13.9328 14.0194 14.0194 14.0995 14.0995 14.2019 14.2019 14.3260 14.3260 14.5186 14.5186 14.5330 14.5330 14.6140 14.6140 14.6534 14.6534 14.7493 14.7493 14.7916 14.7916 14.9662 14.9662 15.2396 15.2396 15.3155 15.3155 15.5806 15.5806 15.7703 15.7703 15.8387 15.8387 15.9820 15.9820 16.0053 16.0053 16.1535 16.1535 16.3638 16.3638 16.3948 16.3948 16.4192 16.4192 16.4438 16.4438 16.5197 16.5197 17.7857 17.7857 18.5112 18.5112 18.7285 18.7285 18.9928 18.9928 19.1197 19.1197 19.1603 19.1603 20.0566 20.0566 21.1302 21.1302 21.2860 21.2860 21.4954 21.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1620 ( 3911 PWs) bands (ev): -24.3330 -24.3330 -24.2856 -24.2856 -5.6832 -5.6832 -5.5577 -5.5577 -4.3996 -4.3996 -4.3198 -4.3198 -4.2007 -4.2007 -4.0615 -4.0615 7.2917 7.2917 7.4375 7.4375 9.9069 9.9069 10.7543 10.7543 11.1049 11.1049 11.4327 11.4327 11.6850 11.6850 12.1574 12.1574 12.5265 12.5265 12.6601 12.6601 12.7971 12.7971 12.8790 12.8790 12.9515 12.9515 13.0462 13.0462 13.1476 13.1476 13.1944 13.1944 13.4240 13.4240 13.4592 13.4592 13.5688 13.5688 13.7095 13.7095 13.7689 13.7689 13.7942 13.7942 13.8318 13.8318 14.0007 14.0007 14.2292 14.2292 14.3035 14.3035 14.3303 14.3303 14.3556 14.3556 14.5568 14.5568 14.6004 14.6004 14.6348 14.6348 14.9217 14.9217 15.0078 15.0078 15.0365 15.0365 15.2644 15.2644 15.3644 15.3644 15.5396 15.5396 15.5801 15.5801 15.6790 15.6790 15.8555 15.8555 15.8914 15.8914 16.1583 16.1583 16.2906 16.2906 16.2992 16.2992 16.4654 16.4654 16.7734 16.7734 17.1797 17.1797 17.6906 17.6906 18.4496 18.4496 18.6918 18.6918 18.7631 18.7631 19.2159 19.2159 19.2663 19.2663 19.9063 19.9063 20.4855 20.4855 21.1503 21.1503 21.7261 21.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3239 ( 3916 PWs) bands (ev): -24.3291 -24.3291 -24.2896 -24.2896 -5.6731 -5.6731 -5.5584 -5.5584 -4.3938 -4.3938 -4.2533 -4.2533 -4.2106 -4.2106 -4.1399 -4.1399 7.3083 7.3083 7.4473 7.4473 9.8097 9.8097 10.8106 10.8106 11.0222 11.0222 11.6260 11.6260 11.8586 11.8586 12.0960 12.0960 12.1924 12.1924 12.6997 12.6997 12.8751 12.8751 12.9619 12.9619 13.0265 13.0265 13.0539 13.0539 13.1464 13.1464 13.2432 13.2432 13.3700 13.3700 13.4286 13.4286 13.5972 13.5972 13.6465 13.6465 13.6703 13.6703 13.7246 13.7246 13.8081 13.8081 13.9300 13.9300 14.2335 14.2335 14.3355 14.3355 14.4044 14.4044 14.4420 14.4420 14.4834 14.4834 14.5400 14.5400 14.6331 14.6331 14.9185 14.9185 15.1710 15.1710 15.2488 15.2488 15.3153 15.3153 15.4222 15.4222 15.4593 15.4593 15.5010 15.5010 15.5845 15.5845 15.6671 15.6671 15.9251 15.9251 15.9659 15.9659 16.1976 16.1976 16.3181 16.3181 16.5740 16.5740 17.2879 17.2879 17.5256 17.5256 17.9132 17.9132 18.2842 18.2842 18.3897 18.3897 18.4161 18.4161 19.2945 19.2945 19.5854 19.5854 19.7224 19.7224 19.9968 19.9968 21.0208 21.0208 21.8488 21.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3923 PWs) bands (ev): -24.3362 -24.3362 -24.2820 -24.2820 -5.6939 -5.6939 -5.5582 -5.5582 -4.4056 -4.4056 -4.3592 -4.3592 -4.1973 -4.1973 -4.0117 -4.0117 7.2241 7.2241 7.6553 7.6553 10.2365 10.2365 10.4588 10.4588 10.9488 10.9488 11.2811 11.2811 11.3220 11.3220 12.5265 12.5265 12.6347 12.6347 12.6635 12.6635 12.7437 12.7437 12.8771 12.8771 12.9913 12.9913 13.1151 13.1151 13.1733 13.1733 13.3310 13.3310 13.3703 13.3703 13.3774 13.3774 13.4234 13.4234 13.7082 13.7082 13.7869 13.7869 13.8558 13.8558 13.8649 13.8649 14.0341 14.0341 14.1206 14.1206 14.2126 14.2126 14.3494 14.3494 14.5416 14.5416 14.5666 14.5666 14.6224 14.6224 14.7391 14.7391 14.8804 14.8804 14.9157 14.9157 14.9430 14.9430 15.1159 15.1159 15.1274 15.1274 15.4626 15.4626 15.9272 15.9272 16.0081 16.0081 16.1337 16.1337 16.1720 16.1720 16.2242 16.2242 16.2551 16.2551 16.2863 16.2863 16.3267 16.3267 16.3903 16.3903 16.7596 16.7596 17.3547 17.3547 18.3703 18.3703 18.4987 18.4987 19.0649 19.0649 19.0908 19.0908 19.4906 19.4906 20.3842 20.3842 20.7886 20.7886 21.2719 21.2719 21.6049 21.6049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1620 ( 3910 PWs) bands (ev): -24.3328 -24.3328 -24.2854 -24.2854 -5.6843 -5.6843 -5.5584 -5.5584 -4.4005 -4.4005 -4.3228 -4.3228 -4.2026 -4.2026 -4.0639 -4.0639 7.2403 7.2403 7.6588 7.6588 10.0997 10.0997 10.4681 10.4681 10.8792 10.8792 11.4841 11.4841 11.5693 11.5693 12.4045 12.4045 12.4488 12.4488 12.6483 12.6483 12.8473 12.8473 12.8884 12.8884 13.0545 13.0545 13.0842 13.0842 13.1327 13.1327 13.2011 13.2011 13.3623 13.3623 13.4318 13.4318 13.4853 13.4853 13.6416 13.6416 13.7160 13.7160 13.7795 13.7795 13.8996 13.8996 14.0019 14.0019 14.1116 14.1116 14.2312 14.2312 14.3319 14.3319 14.4204 14.4204 14.6475 14.6475 14.7576 14.7576 14.8899 14.8899 14.9591 14.9591 15.0076 15.0076 15.0642 15.0642 15.1171 15.1171 15.1758 15.1758 15.4018 15.4018 15.6589 15.6589 15.8303 15.8303 15.8602 15.8602 16.0634 16.0634 16.1629 16.1629 16.2876 16.2876 16.3124 16.3124 16.3780 16.3780 16.7175 16.7175 17.1319 17.1319 17.4147 17.4147 18.5304 18.5304 18.6752 18.6752 19.0260 19.0260 19.0800 19.0800 19.2253 19.2253 19.8303 19.8303 20.5904 20.5904 21.0514 21.0514 21.9829 21.9829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3239 ( 3926 PWs) bands (ev): -24.3289 -24.3289 -24.2894 -24.2894 -5.6746 -5.6746 -5.5589 -5.5589 -4.3952 -4.3952 -4.2576 -4.2576 -4.2089 -4.2089 -4.1439 -4.1439 7.2568 7.2568 7.6624 7.6624 9.9898 9.9898 10.4761 10.4761 10.8389 10.8389 11.7639 11.7639 12.0110 12.0110 12.0451 12.0451 12.0875 12.0875 12.7262 12.7262 12.8862 12.8862 12.9747 12.9747 13.0532 13.0532 13.1958 13.1958 13.2307 13.2307 13.2457 13.2457 13.3137 13.3137 13.3380 13.3380 13.3803 13.3803 13.4105 13.4105 13.6301 13.6301 13.9087 13.9087 13.9127 13.9127 13.9687 13.9687 14.0221 14.0221 14.3269 14.3269 14.4043 14.4043 14.4990 14.4990 14.6332 14.6332 14.6584 14.6584 14.7880 14.7880 14.9884 14.9884 15.2085 15.2085 15.2574 15.2574 15.3065 15.3065 15.3605 15.3605 15.3870 15.3870 15.4364 15.4364 15.4957 15.4957 15.6595 15.6595 16.0651 16.0651 16.1669 16.1669 16.2035 16.2035 16.2656 16.2656 16.3864 16.3864 16.6753 16.6753 17.7226 17.7226 18.0998 18.0998 18.3909 18.3909 18.6755 18.6755 18.7619 18.7619 18.9431 18.9431 19.0907 19.0907 19.2831 19.2831 20.6285 20.6285 20.8822 20.8822 21.9506 21.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.9988 ev ! total energy = -984.21906689 Ry Harris-Foulkes estimate = -984.21906689 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -87.79856716 Ry hartree contribution = 191.86189149 Ry xc contribution = -377.77688040 Ry ewald contribution = -710.50538232 Ry smearing contrib. (-TS) = -0.00012850 Ry convergence has been achieved in 14 iterations Writing output data file YNi4B.save init_run : 5.79s CPU 6.45s WALL ( 1 calls) electrons : 135.56s CPU 140.32s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.84s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 117.09s CPU 120.99s WALL ( 15 calls) sum_band : 16.31s CPU 16.50s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.07s WALL ( 15 calls) newd : 2.13s CPU 2.15s WALL ( 15 calls) mix_rho : 0.04s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.28s WALL ( 744 calls) cegterg : 112.75s CPU 114.19s WALL ( 360 calls) Called by sum_band: sum_band:bec : 4.42s CPU 4.41s WALL ( 360 calls) addusdens : 1.01s CPU 1.01s WALL ( 15 calls) Called by *egterg: h_psi : 55.08s CPU 55.86s WALL ( 1421 calls) s_psi : 13.57s CPU 13.46s WALL ( 1421 calls) g_psi : 0.10s CPU 0.10s WALL ( 1037 calls) cdiaghg : 36.80s CPU 37.11s WALL ( 1373 calls) cegterg:over : 4.00s CPU 4.10s WALL ( 1037 calls) cegterg:upda : 2.78s CPU 2.84s WALL ( 1037 calls) cegterg:last : 1.09s CPU 1.18s WALL ( 360 calls) cdiaghg:chol : 2.30s CPU 2.32s WALL ( 1373 calls) cdiaghg:inve : 1.63s CPU 1.76s WALL ( 1373 calls) cdiaghg:para : 3.15s CPU 3.18s WALL ( 2746 calls) Called by h_psi: h_psi:vloc : 36.36s CPU 37.14s WALL ( 1421 calls) h_psi:vnl : 18.54s CPU 18.55s WALL ( 1421 calls) add_vuspsi : 10.32s CPU 10.38s WALL ( 1421 calls) General routines calbec : 11.32s CPU 11.28s WALL ( 1781 calls) fft : 0.14s CPU 0.15s WALL ( 459 calls) ffts : 0.02s CPU 0.02s WALL ( 120 calls) fftw : 39.81s CPU 40.64s WALL ( 583112 calls) interpolate : 0.06s CPU 0.06s WALL ( 120 calls) Parallel routines fft_scatter : 15.99s CPU 16.38s WALL ( 583691 calls) PWSCF : 2m25.86s CPU 2m35.06s WALL This run was terminated on: 15:45:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=