Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 7:31 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 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 53 53 15 1530 1530 233 Max 55 55 16 1532 1532 236 Sum 1945 1945 559 55111 55111 8417 bravais-lattice index = 14 lattice parameter (alat) = 9.3560 a.u. unit-cell volume = 569.4428 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 9.356033 celldm(2)= 1.000000 celldm(3)= 0.802868 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 0.802868 ) 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 1.245535 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 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 Co 17.00 58.93320 Co( 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2075891), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4151782), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6227673), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.2075891), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.4151782), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.6227673), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.2075891), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.4151782), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.6227673), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.2075891), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.4151782), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.6227673), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.2075891), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.4151782), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.6227673), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.2075891), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.4151782), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.6227673), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.2075891), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.4151782), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.6227673), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 55111 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 392, 116) NL pseudopotentials 0.61 Mb ( 196, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1532) G-vector shells 0.01 Mb ( 658) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.78 Mb ( 392, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.72 Mb ( 204, 2, 116) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 95.99448, renormalised to 96.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -1487.23699024 Ry Harris-Foulkes estimate = -1489.25945436 Ry estimated scf accuracy < 2.50849989 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 3.1 total cpu time spent up to now is 33.1 secs total energy = -1486.08552525 Ry Harris-Foulkes estimate = -1492.27676141 Ry estimated scf accuracy < 23.08360669 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 3.1 total cpu time spent up to now is 45.3 secs total energy = -1487.75272432 Ry Harris-Foulkes estimate = -1489.89415271 Ry estimated scf accuracy < 11.72722427 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 2.1 total cpu time spent up to now is 54.6 secs total energy = -1488.50198434 Ry Harris-Foulkes estimate = -1488.70778304 Ry estimated scf accuracy < 1.58729265 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 1.0 total cpu time spent up to now is 62.7 secs total energy = -1488.61951380 Ry Harris-Foulkes estimate = -1488.66061181 Ry estimated scf accuracy < 0.41371741 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 70.7 secs total energy = -1488.63757166 Ry Harris-Foulkes estimate = -1488.63885402 Ry estimated scf accuracy < 0.00257828 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 4.2 total cpu time spent up to now is 82.8 secs total energy = -1488.63796527 Ry Harris-Foulkes estimate = -1488.63872097 Ry estimated scf accuracy < 0.00724662 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 91.0 secs total energy = -1488.63830936 Ry Harris-Foulkes estimate = -1488.63833526 Ry estimated scf accuracy < 0.00007312 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 2.3 total cpu time spent up to now is 100.6 secs total energy = -1488.63831973 Ry Harris-Foulkes estimate = -1488.63833130 Ry estimated scf accuracy < 0.00013118 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -1488.63832494 Ry Harris-Foulkes estimate = -1488.63832613 Ry estimated scf accuracy < 0.00000682 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-09, avg # of iterations = 1.2 total cpu time spent up to now is 117.0 secs total energy = -1488.63832559 Ry Harris-Foulkes estimate = -1488.63832593 Ry estimated scf accuracy < 0.00000442 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6915 PWs) bands (ev): -76.0310 -76.0310 -75.9862 -75.9862 -75.9862 -75.9862 -75.8590 -75.8590 -75.8561 -75.8561 -41.7215 -41.7215 -41.6988 -41.6988 -41.6807 -41.6807 -41.5558 -41.5558 -41.4953 -41.4953 -40.1101 -40.1101 -40.0727 -40.0727 -39.9981 -39.9981 -39.8981 -39.8981 -39.8909 -39.8909 -39.7854 -39.7854 -39.7839 -39.7839 -39.7805 -39.7805 -39.7236 -39.7236 -39.6847 -39.6847 -26.0067 -26.0067 -7.0297 -7.0297 -5.6223 -5.6223 -5.5791 -5.5791 8.4630 8.4630 11.5850 11.5850 12.6984 12.6984 12.7171 12.7171 12.7769 12.7769 12.7806 12.7806 12.8216 12.8216 12.8899 12.8899 13.1959 13.1959 13.2255 13.2255 13.5204 13.5204 14.0370 14.0370 14.0869 14.0869 14.4229 14.4229 14.4825 14.4825 14.7999 14.7999 14.9235 14.9235 14.9407 14.9407 15.2965 15.2965 15.3522 15.3522 15.3847 15.3847 15.5841 15.5841 15.6502 15.6502 16.3889 16.3889 16.4272 16.4272 16.4905 16.4905 17.6558 17.6558 17.6786 17.6786 17.6927 17.6927 17.7119 17.7119 18.3214 18.3214 18.7782 18.7782 18.7895 18.7895 20.2089 20.2089 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 0.9998 0.9998 0.9753 0.9753 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 0.2076 ( 6873 PWs) bands (ev): -76.0282 -76.0282 -75.9859 -75.9859 -75.9859 -75.9859 -75.8577 -75.8577 -75.8576 -75.8576 -41.7234 -41.7234 -41.6989 -41.6989 -41.6700 -41.6700 -41.5574 -41.5574 -41.5041 -41.5041 -40.1093 -40.1093 -40.0589 -40.0589 -40.0031 -40.0031 -39.8980 -39.8980 -39.8947 -39.8947 -39.8013 -39.8013 -39.7820 -39.7820 -39.7759 -39.7759 -39.7147 -39.7147 -39.6864 -39.6864 -26.0051 -26.0051 -7.0370 -7.0370 -5.6198 -5.6198 -5.6012 -5.6012 8.7684 8.7684 11.6534 11.6534 12.3714 12.3714 12.6277 12.6277 12.6481 12.6481 12.8898 12.8898 12.8930 12.8930 12.9295 12.9295 13.2830 13.2830 13.3133 13.3133 14.1601 14.1601 14.1808 14.1808 14.2564 14.2564 14.2765 14.2765 14.2780 14.2780 14.7273 14.7273 15.1761 15.1761 15.1766 15.1766 15.3206 15.3206 15.3503 15.3503 15.3837 15.3837 15.6154 15.6154 15.6729 15.6729 16.0467 16.0467 16.0563 16.0563 16.4013 16.4013 16.4794 16.4794 17.4998 17.4998 17.5319 17.5319 17.6099 17.6099 18.1519 18.1519 18.1562 18.1562 19.0087 19.0087 21.2591 21.2593 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 0.9980 0.9980 0.8814 0.8814 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 0.4152 ( 6874 PWs) bands (ev): -76.0243 -76.0243 -75.9861 -75.9861 -75.9861 -75.9861 -75.8620 -75.8620 -75.8569 -75.8569 -41.7274 -41.7274 -41.6994 -41.6994 -41.6450 -41.6450 -41.5612 -41.5612 -41.5263 -41.5263 -40.1079 -40.1079 -40.0257 -40.0257 -40.0130 -40.0130 -39.9012 -39.9012 -39.8957 -39.8957 -39.8414 -39.8414 -39.7832 -39.7832 -39.7620 -39.7620 -39.6994 -39.6994 -39.6898 -39.6898 -26.0020 -26.0020 -7.0524 -7.0524 -5.6439 -5.6439 -5.6149 -5.6149 9.6226 9.6226 11.6322 11.6322 11.9096 11.9096 12.4990 12.4990 12.5200 12.5200 13.0604 13.0604 13.1683 13.1683 13.1805 13.1805 13.5335 13.5335 13.5487 13.5487 14.0595 14.0595 14.0683 14.0683 14.3311 14.3311 14.3508 14.3508 14.3859 14.3859 14.8550 14.8550 15.2808 15.2808 15.2840 15.2840 15.2969 15.2969 15.3268 15.3268 15.3909 15.3909 15.4369 15.4369 15.6238 15.6238 15.6248 15.6248 15.7969 15.7969 15.8364 15.8364 16.4787 16.4787 16.9943 16.9943 17.0205 17.0205 17.4262 17.4262 17.4550 17.4550 17.4756 17.4756 20.0523 20.0523 22.9508 22.9508 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 0.9963 0.9963 0.9961 0.9961 0.0008 0.0008 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 0.0000-0.6228 ( 6886 PWs) bands (ev): -76.0225 -76.0225 -75.9862 -75.9862 -75.9862 -75.9862 -75.8640 -75.8640 -75.8571 -75.8571 -41.7294 -41.7294 -41.6997 -41.6997 -41.6279 -41.6279 -41.5632 -41.5632 -41.5419 -41.5419 -40.1073 -40.1073 -40.0176 -40.0176 -40.0033 -40.0033 -39.9038 -39.9038 -39.8819 -39.8819 -39.8800 -39.8800 -39.7834 -39.7834 -39.7556 -39.7556 -39.6924 -39.6924 -39.6918 -39.6918 -26.0005 -26.0005 -7.0605 -7.0605 -5.6645 -5.6645 -5.6124 -5.6124 10.6014 10.6014 11.0523 11.0523 11.7485 11.7485 12.4416 12.4416 12.4617 12.4617 13.0656 13.0656 13.3461 13.3461 13.3591 13.3591 13.7117 13.7117 13.7257 13.7257 14.0505 14.0505 14.0889 14.0889 14.1526 14.1526 14.2626 14.2626 14.3479 14.3479 14.3624 14.3624 14.8151 14.8151 14.8672 14.8672 15.3125 15.3125 15.4823 15.4823 15.5058 15.5058 15.8476 15.8476 15.8540 15.8540 15.8766 15.8766 16.2332 16.2332 16.2547 16.2547 16.3954 16.3954 16.4234 16.4234 16.4786 16.4786 17.1351 17.1351 17.1648 17.1648 17.2120 17.2120 20.9724 20.9724 23.1361 23.1361 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 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6863 PWs) bands (ev): -76.0275 -76.0275 -75.9884 -75.9884 -75.9854 -75.9854 -75.8573 -75.8573 -75.8560 -75.8560 -41.7184 -41.7184 -41.6980 -41.6980 -41.6814 -41.6814 -41.5524 -41.5524 -41.4992 -41.4992 -40.1054 -40.1054 -40.0718 -40.0718 -40.0035 -40.0035 -39.8930 -39.8930 -39.8846 -39.8846 -39.7908 -39.7908 -39.7889 -39.7889 -39.7830 -39.7830 -39.7206 -39.7206 -39.6869 -39.6869 -26.0063 -26.0063 -7.0319 -7.0319 -5.6267 -5.6267 -5.5805 -5.5805 8.7257 8.7257 11.7194 11.7194 12.4017 12.4017 12.8091 12.8091 12.8261 12.8261 12.8477 12.8477 12.8964 12.8964 12.9633 12.9633 13.1894 13.1894 13.2686 13.2686 13.4720 13.4720 13.9420 13.9420 14.0328 14.0328 14.3276 14.3276 14.4663 14.4663 14.8661 14.8661 14.9652 14.9652 14.9988 14.9988 15.2608 15.2608 15.3333 15.3333 15.3604 15.3604 15.5423 15.5423 15.6152 15.6152 15.9393 15.9393 16.1712 16.1712 16.4112 16.4112 16.4396 16.4396 17.5298 17.5298 17.6626 17.6626 17.9300 17.9300 19.0015 19.0015 19.0265 19.0265 19.4996 19.4996 20.1634 20.1634 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 0.9981 0.9981 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 0.1925 0.2076 ( 6893 PWs) bands (ev): -76.0260 -76.0260 -75.9887 -75.9887 -75.9864 -75.9864 -75.8581 -75.8581 -75.8579 -75.8579 -41.7203 -41.7203 -41.6981 -41.6981 -41.6717 -41.6717 -41.5550 -41.5550 -41.5077 -41.5077 -40.1044 -40.1044 -40.0590 -40.0590 -40.0069 -40.0069 -39.8936 -39.8936 -39.8908 -39.8908 -39.8067 -39.8067 -39.7865 -39.7865 -39.7783 -39.7783 -39.7131 -39.7131 -39.6879 -39.6879 -26.0047 -26.0047 -7.0388 -7.0388 -5.6239 -5.6239 -5.6021 -5.6021 9.0211 9.0211 11.7956 11.7956 12.1735 12.1735 12.6582 12.6582 12.7193 12.7193 12.9238 12.9238 13.0237 13.0237 13.0513 13.0513 13.2619 13.2619 13.3501 13.3501 13.9926 13.9926 14.0758 14.0758 14.1029 14.1029 14.2062 14.2062 14.2880 14.2880 14.7681 14.7681 15.1218 15.1218 15.1358 15.1358 15.2107 15.2107 15.3236 15.3236 15.4115 15.4115 15.5064 15.5064 15.6322 15.6322 15.7172 15.7172 15.9500 15.9500 16.3129 16.3129 16.3363 16.3363 16.8713 16.8713 17.5085 17.5085 17.6130 17.6130 18.4532 18.4532 19.0803 19.0803 19.6741 19.6741 20.8800 20.8801 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 0.9933 0.9933 0.2216 0.2216 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 0.1925 0.4152 ( 6889 PWs) bands (ev): -76.0218 -76.0218 -75.9890 -75.9890 -75.9865 -75.9865 -75.8614 -75.8614 -75.8580 -75.8580 -41.7236 -41.7236 -41.6980 -41.6980 -41.6481 -41.6481 -41.5598 -41.5598 -41.5287 -41.5287 -40.1023 -40.1023 -40.0279 -40.0279 -40.0133 -40.0133 -39.9004 -39.9004 -39.8931 -39.8931 -39.8429 -39.8429 -39.7873 -39.7873 -39.7658 -39.7658 -39.6992 -39.6992 -39.6899 -39.6899 -26.0017 -26.0017 -7.0535 -7.0535 -5.6442 -5.6442 -5.6177 -5.6177 9.8467 9.8467 11.8114 11.8114 11.8967 11.8967 12.4951 12.4951 12.5167 12.5167 13.0803 13.0803 13.1797 13.1797 13.2495 13.2495 13.5544 13.5544 13.6293 13.6293 13.8665 13.8665 13.9522 13.9522 14.2586 14.2586 14.4224 14.4224 14.4591 14.4591 14.5184 14.5184 14.9158 14.9158 15.0025 15.0025 15.1920 15.1920 15.3950 15.3950 15.4530 15.4530 15.4729 15.4729 15.5787 15.5787 15.7082 15.7082 15.9037 15.9037 16.0452 16.0452 16.2302 16.2302 16.2562 16.2562 17.1190 17.1190 17.5639 17.5639 17.8293 17.8293 18.1566 18.1566 20.2429 20.2429 21.7661 21.7661 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 0.9999 0.9999 0.3561 0.3561 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 0.1925-0.6228 ( 6902 PWs) bands (ev): -76.0204 -76.0204 -75.9890 -75.9890 -75.9865 -75.9865 -75.8637 -75.8637 -75.8580 -75.8580 -41.7252 -41.7252 -41.6980 -41.6980 -41.6325 -41.6325 -41.5621 -41.5621 -41.5433 -41.5433 -40.1012 -40.1012 -40.0180 -40.0180 -40.0056 -40.0056 -39.9040 -39.9040 -39.8903 -39.8903 -39.8693 -39.8693 -39.7876 -39.7876 -39.7601 -39.7601 -39.6922 -39.6922 -39.6918 -39.6918 -26.0002 -26.0002 -7.0612 -7.0612 -5.6643 -5.6643 -5.6149 -5.6149 10.7669 10.7669 11.2928 11.2928 11.7930 11.7930 12.4157 12.4157 12.4527 12.4527 13.1364 13.1364 13.1939 13.1939 13.3902 13.3902 13.6542 13.6542 13.6931 13.6931 13.9643 13.9643 14.0253 14.0253 14.1355 14.1355 14.2086 14.2086 14.3385 14.3385 14.4185 14.4185 14.8491 14.8491 15.0319 15.0319 15.0814 15.0814 15.2022 15.2022 15.4241 15.4241 15.5343 15.5343 15.7645 15.7645 15.8509 15.8509 16.0655 16.0655 16.1173 16.1173 16.4233 16.4233 16.7263 16.7263 16.7654 16.7654 16.8868 16.8868 17.5173 17.5173 17.5456 17.5456 20.9605 20.9605 22.4616 22.4616 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 0.0088 0.0088 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 0.3849-0.0000 ( 6891 PWs) bands (ev): -76.0213 -76.0213 -75.9954 -75.9954 -75.9868 -75.9868 -75.8576 -75.8576 -75.8563 -75.8563 -41.7128 -41.7128 -41.6967 -41.6967 -41.6838 -41.6838 -41.5444 -41.5444 -41.5094 -41.5094 -40.0969 -40.0969 -40.0667 -40.0667 -40.0172 -40.0172 -39.8798 -39.8798 -39.8719 -39.8719 -39.8055 -39.8055 -39.8043 -39.8043 -39.7844 -39.7844 -39.7145 -39.7145 -39.6927 -39.6927 -26.0055 -26.0055 -7.0362 -7.0362 -5.6357 -5.6357 -5.5830 -5.5830 9.4459 9.4459 11.5823 11.5823 12.1534 12.1534 12.8722 12.8722 12.8970 12.8970 13.0191 13.0191 13.0333 13.0333 13.0770 13.0770 13.2122 13.2122 13.4109 13.4109 13.4957 13.4957 13.6849 13.6849 13.8989 13.8989 14.1921 14.1921 14.3749 14.3749 14.8822 14.8822 15.0069 15.0069 15.0427 15.0427 15.1242 15.1242 15.2396 15.2396 15.3019 15.3019 15.3604 15.3604 15.4547 15.4547 15.5401 15.5401 15.6481 15.6481 15.7691 15.7691 16.4166 16.4166 16.7903 16.7903 17.7851 17.7851 18.1605 18.1605 18.9696 18.9696 19.1877 19.1877 20.0392 20.0392 21.2306 21.2306 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 0.9786 0.9786 0.0063 0.0063 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 0.3849 0.2076 ( 6893 PWs) bands (ev): -76.0194 -76.0194 -75.9955 -75.9955 -75.9867 -75.9867 -75.8581 -75.8581 -75.8578 -75.8578 -41.7140 -41.7140 -41.6953 -41.6953 -41.6758 -41.6758 -41.5479 -41.5479 -41.5169 -41.5169 -40.0937 -40.0937 -40.0576 -40.0576 -40.0164 -40.0164 -39.8842 -39.8842 -39.8788 -39.8788 -39.8208 -39.8208 -39.7990 -39.7990 -39.7803 -39.7803 -39.7091 -39.7091 -39.6916 -39.6916 -26.0040 -26.0040 -7.0424 -7.0424 -5.6324 -5.6324 -5.6033 -5.6033 9.7085 9.7085 11.6205 11.6205 12.2150 12.2150 12.7302 12.7302 12.8617 12.8617 12.9264 12.9264 13.1849 13.1849 13.2215 13.2215 13.3304 13.3304 13.4683 13.4683 13.6349 13.6349 13.8927 13.8927 13.9219 13.9219 14.0631 14.0631 14.2344 14.2344 14.6847 14.6847 14.8960 14.8960 14.9337 14.9337 15.0411 15.0411 15.1112 15.1112 15.3534 15.3534 15.4322 15.4322 15.5678 15.5678 15.6082 15.6082 15.6939 15.6939 15.8166 15.8166 16.2216 16.2216 16.9918 16.9918 17.5709 17.5709 17.6987 17.6987 18.9081 18.9081 19.2949 19.2949 20.2948 20.2948 20.3736 20.3736 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 0.9999 0.9999 0.9988 0.9988 0.6127 0.6127 0.0002 0.0002 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 0.3849 0.4152 ( 6878 PWs) bands (ev): -76.0161 -76.0161 -75.9943 -75.9943 -75.9865 -75.9865 -75.8608 -75.8608 -75.8583 -75.8583 -41.7160 -41.7160 -41.6922 -41.6922 -41.6566 -41.6566 -41.5551 -41.5551 -41.5350 -41.5350 -40.0881 -40.0881 -40.0355 -40.0355 -40.0129 -40.0129 -39.8980 -39.8980 -39.8878 -39.8878 -39.8445 -39.8445 -39.7984 -39.7984 -39.7721 -39.7721 -39.6981 -39.6981 -39.6904 -39.6904 -26.0011 -26.0011 -7.0555 -7.0555 -5.6455 -5.6455 -5.6225 -5.6225 10.4320 10.4320 11.7353 11.7353 12.2882 12.2882 12.5089 12.5089 12.6515 12.6515 12.9021 12.9021 13.2363 13.2363 13.4681 13.4681 13.4847 13.4847 13.6743 13.6743 13.8066 13.8066 13.8365 13.8365 13.9411 13.9411 14.1724 14.1724 14.2949 14.2949 14.4832 14.4832 14.5784 14.5784 14.5927 14.5927 14.9790 14.9790 15.1573 15.1573 15.4240 15.4240 15.4569 15.4569 15.5502 15.5502 15.6078 15.6078 15.8531 15.8531 15.9034 15.9034 16.2343 16.2343 16.4933 16.4933 17.5922 17.5922 17.7010 17.7010 18.3262 18.3262 18.4348 18.4348 20.1522 20.1522 20.8075 20.8075 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 0.9989 0.9989 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 0.3849-0.6228 ( 6882 PWs) bands (ev): -76.0149 -76.0149 -75.9937 -75.9937 -75.9865 -75.9865 -75.8625 -75.8625 -75.8587 -75.8587 -41.7169 -41.7169 -41.6906 -41.6906 -41.6447 -41.6447 -41.5589 -41.5589 -41.5465 -41.5465 -40.0857 -40.0857 -40.0256 -40.0256 -40.0058 -40.0058 -39.9040 -39.9040 -39.8973 -39.8973 -39.8551 -39.8551 -39.7988 -39.7988 -39.7682 -39.7682 -39.6918 -39.6918 -39.6913 -39.6913 -25.9996 -25.9996 -7.0625 -7.0625 -5.6640 -5.6640 -5.6194 -5.6194 11.1594 11.1594 11.8106 11.8106 11.9666 11.9666 12.4219 12.4219 12.4432 12.4432 12.8855 12.8855 13.2249 13.2249 13.5416 13.5416 13.6004 13.6004 13.6886 13.6886 13.7340 13.7340 13.8934 13.8934 13.9380 13.9380 14.2234 14.2234 14.2903 14.2903 14.4740 14.4740 14.5293 14.5293 14.6521 14.6521 14.8952 14.8952 15.2785 15.2785 15.3281 15.3281 15.4795 15.4795 15.6245 15.6245 15.6720 15.6720 15.7711 15.7711 15.9891 15.9891 16.4059 16.4059 16.4606 16.4606 16.9120 16.9120 17.7155 17.7155 18.0397 18.0397 18.2127 18.2127 20.3848 20.3848 20.9886 20.9886 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 0.9962 0.9962 0.8876 0.8876 0.0054 0.0054 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 = 0.0000-0.5774 0.0000 ( 6906 PWs) bands (ev): -76.0161 -76.0161 -76.0016 -76.0016 -75.9869 -75.9869 -75.8579 -75.8579 -75.8565 -75.8565 -41.7098 -41.7098 -41.6954 -41.6954 -41.6859 -41.6859 -41.5375 -41.5375 -41.5174 -41.5174 -40.0937 -40.0937 -40.0597 -40.0597 -40.0273 -40.0273 -39.8676 -39.8676 -39.8665 -39.8665 -39.8154 -39.8154 -39.8144 -39.8144 -39.7850 -39.7850 -39.7102 -39.7102 -39.6971 -39.6971 -26.0051 -26.0051 -7.0383 -7.0383 -5.6403 -5.6403 -5.5841 -5.5841 10.2087 10.2087 10.8389 10.8389 12.4951 12.4951 12.7545 12.7545 12.8719 12.8719 12.8994 12.8994 13.1059 13.1059 13.1990 13.1990 13.3852 13.3852 13.4781 13.4781 13.4808 13.4808 13.7160 13.7160 13.8694 13.8694 14.0770 14.0770 14.4658 14.4658 14.5417 14.5417 14.6923 14.6923 15.1344 15.1344 15.1700 15.1700 15.2290 15.2290 15.2339 15.2339 15.2836 15.2836 15.3958 15.3958 15.4361 15.4361 15.4910 15.4910 15.6509 15.6509 16.4153 16.4153 16.5488 16.5488 17.9151 17.9151 18.2426 18.2426 18.8273 18.8273 19.1417 19.1417 19.9811 19.9811 21.9819 21.9819 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 0.9740 0.9740 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 = 0.0000-0.5774 0.2076 ( 6898 PWs) bands (ev): -76.0146 -76.0146 -76.0008 -76.0008 -75.9867 -75.9867 -75.8581 -75.8581 -75.8579 -75.8579 -41.7109 -41.7109 -41.6924 -41.6924 -41.6793 -41.6793 -41.5420 -41.5420 -41.5241 -41.5241 -40.0880 -40.0880 -40.0551 -40.0551 -40.0232 -40.0232 -39.8793 -39.8793 -39.8684 -39.8684 -39.8320 -39.8320 -39.8064 -39.8064 -39.7811 -39.7811 -39.7063 -39.7063 -39.6942 -39.6942 -26.0037 -26.0037 -7.0442 -7.0442 -5.6367 -5.6367 -5.6037 -5.6037 10.4072 10.4072 11.0267 11.0267 12.6078 12.6078 12.6604 12.6604 12.7796 12.7796 12.8807 12.8807 13.2845 13.2845 13.2929 13.2929 13.5149 13.5149 13.5193 13.5193 13.5564 13.5564 13.5694 13.5694 13.8886 13.8886 14.1188 14.1188 14.3613 14.3613 14.3844 14.3844 14.5643 14.5643 14.8700 14.8700 14.9201 14.9201 15.1455 15.1455 15.3245 15.3245 15.4270 15.4270 15.4721 15.4721 15.5027 15.5027 15.6027 15.6027 15.8483 15.8483 16.2107 16.2107 16.9135 16.9135 17.8465 17.8465 17.8847 17.8847 18.7652 18.7652 19.3060 19.3060 19.7603 19.7603 20.4652 20.4652 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 0.9992 0.9992 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 = 0.0000-0.5774 0.4152 ( 6872 PWs) bands (ev): -76.0114 -76.0114 -75.9988 -75.9988 -75.9862 -75.9862 -75.8603 -75.8603 -75.8588 -75.8588 -41.7127 -41.7127 -41.6859 -41.6859 -41.6639 -41.6639 -41.5511 -41.5511 -41.5396 -41.5396 -40.0783 -40.0783 -40.0423 -40.0423 -40.0124 -40.0124 -39.8964 -39.8964 -39.8857 -39.8857 -39.8433 -39.8433 -39.8066 -39.8066 -39.7746 -39.7746 -39.6975 -39.6975 -39.6908 -39.6908 -26.0008 -26.0008 -7.0566 -7.0566 -5.6465 -5.6465 -5.6244 -5.6244 10.9365 10.9365 11.4980 11.4980 12.5090 12.5090 12.6290 12.6290 12.7604 12.7604 12.9366 12.9366 13.0723 13.0723 13.2703 13.2703 13.5609 13.5609 13.7069 13.7069 13.7267 13.7267 13.7641 13.7641 13.9296 13.9296 14.1215 14.1215 14.2038 14.2038 14.2742 14.2742 14.2861 14.2861 14.6329 14.6329 14.8161 14.8161 15.2640 15.2640 15.3060 15.3060 15.4173 15.4173 15.5142 15.5142 15.5905 15.5905 15.7963 15.7963 15.8227 15.8227 16.2680 16.2680 17.0019 17.0019 17.7018 17.7018 17.8702 17.8702 17.8924 17.8924 19.1700 19.1700 19.6425 19.6425 19.8547 19.8547 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 0.9997 0.9997 0.0009 0.0009 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 k = 0.0000-0.5774-0.6228 ( 6864 PWs) bands (ev): -76.0097 -76.0097 -75.9981 -75.9981 -75.9865 -75.9865 -75.8616 -75.8616 -75.8590 -75.8590 -41.7136 -41.7136 -41.6824 -41.6824 -41.6544 -41.6544 -41.5562 -41.5562 -41.5492 -41.5492 -40.0745 -40.0745 -40.0343 -40.0343 -40.0044 -40.0044 -39.9028 -39.9028 -39.9013 -39.9013 -39.8460 -39.8460 -39.8074 -39.8074 -39.7719 -39.7719 -39.6916 -39.6916 -39.6911 -39.6911 -25.9994 -25.9994 -7.0631 -7.0631 -5.6641 -5.6641 -5.6214 -5.6214 11.3902 11.3902 11.8836 11.8836 12.4095 12.4095 12.4212 12.4212 12.5796 12.5796 12.6889 12.6889 13.2059 13.2059 13.3821 13.3821 13.6876 13.6876 13.7744 13.7744 13.7812 13.7812 13.8336 13.8336 13.9220 13.9220 13.9488 13.9488 14.0165 14.0165 14.2861 14.2861 14.2932 14.2932 14.6210 14.6210 14.8853 14.8853 15.3708 15.3708 15.3797 15.3797 15.4161 15.4161 15.4206 15.4206 15.7453 15.7453 15.8145 15.8145 16.1398 16.1398 16.2743 16.2743 16.4042 16.4042 16.6943 16.6943 18.2405 18.2405 18.5673 18.5673 18.6201 18.6201 19.8148 19.8148 19.8485 19.8485 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 0.0350 0.0350 0.0002 0.0002 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 = 0.1667 0.2887-0.0000 ( 6859 PWs) bands (ev): -76.0227 -76.0227 -75.9934 -75.9934 -75.9856 -75.9856 -75.8571 -75.8571 -75.8559 -75.8559 -41.7140 -41.7140 -41.6971 -41.6971 -41.6830 -41.6830 -41.5467 -41.5467 -41.5063 -41.5063 -40.0990 -40.0990 -40.0683 -40.0683 -40.0132 -40.0132 -39.8851 -39.8851 -39.8739 -39.8739 -39.8044 -39.8044 -39.7940 -39.7940 -39.7867 -39.7867 -39.7161 -39.7161 -39.6910 -39.6910 -26.0057 -26.0057 -7.0351 -7.0351 -5.6332 -5.6332 -5.5826 -5.5826 9.2181 9.2181 11.9091 11.9091 11.9555 11.9555 12.9057 12.9057 12.9133 12.9133 12.9544 12.9544 12.9730 12.9730 13.0921 13.0921 13.1458 13.1458 13.3826 13.3826 13.4388 13.4388 13.7378 13.7378 13.9765 13.9765 14.2102 14.2102 14.4137 14.4137 14.8660 14.8660 15.0007 15.0007 15.0976 15.0976 15.1800 15.1800 15.2680 15.2680 15.3011 15.3011 15.4453 15.4453 15.4932 15.4932 15.5461 15.5461 15.7100 15.7100 16.1001 16.1001 16.4139 16.4139 16.6258 16.6258 17.8941 17.8941 18.1523 18.1523 19.0514 19.0514 19.1804 19.1804 19.9581 19.9581 20.8332 20.8332 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 0.3257 0.3257 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 = 0.1667 0.2887 0.2076 ( 6880 PWs) bands (ev): -76.0211 -76.0211 -75.9933 -75.9933 -75.9864 -75.9864 -75.8578 -75.8578 -75.8577 -75.8577 -41.7154 -41.7154 -41.6963 -41.6963 -41.6744 -41.6744 -41.5500 -41.5500 -41.5141 -41.5141 -40.0965 -40.0965 -40.0580 -40.0580 -40.0137 -40.0137 -39.8878 -39.8878 -39.8814 -39.8814 -39.8166 -39.8166 -39.7943 -39.7943 -39.7810 -39.7810 -39.7102 -39.7102 -39.6905 -39.6905 -26.0042 -26.0042 -7.0415 -7.0415 -5.6299 -5.6299 -5.6033 -5.6033 9.4924 9.4924 11.8408 11.8408 12.0486 12.0486 12.6996 12.6996 12.8676 12.8676 12.9936 12.9936 13.1270 13.1270 13.2060 13.2060 13.2220 13.2220 13.4115 13.4115 13.7377 13.7377 13.9455 13.9455 14.0015 14.0015 14.0625 14.0625 14.2524 14.2524 14.7966 14.7966 14.9020 14.9020 14.9817 14.9817 15.0282 15.0282 15.2451 15.2451 15.3459 15.3459 15.4299 15.4299 15.6036 15.6036 15.6621 15.6621 15.7387 15.7387 16.0432 16.0432 16.2500 16.2500 16.5879 16.5879 17.4790 17.4790 17.9333 17.9333 18.6411 18.6411 19.6734 19.6734 20.0503 20.0503 20.7050 20.7050 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 0.9992 0.9992 0.9425 0.9425 0.0556 0.0556 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 = 0.1667 0.2887 0.4152 ( 6885 PWs) bands (ev): -76.0181 -76.0181 -75.9928 -75.9928 -75.9863 -75.9863 -75.8610 -75.8610 -75.8584 -75.8584 -41.7177 -41.7177 -41.6943 -41.6943 -41.6541 -41.6541 -41.5565 -41.5565 -41.5331 -41.5331 -40.0921 -40.0921 -40.0332 -40.0332 -40.0131 -40.0131 -39.8986 -39.8986 -39.8893 -39.8893 -39.8444 -39.8444 -39.7947 -39.7947 -39.7711 -39.7711 -39.6984 -39.6984 -39.6902 -39.6902 -26.0013 -26.0013 -7.0550 -7.0550 -5.6448 -5.6448 -5.6217 -5.6217 10.2544 10.2544 11.8149 11.8149 12.1283 12.1283 12.5366 12.5366 12.5557 12.5557 12.9970 12.9970 13.2466 13.2466 13.2735 13.2735 13.6082 13.6082 13.7346 13.7346 13.7533 13.7533 13.7793 13.7793 14.0949 14.0949 14.2935 14.2935 14.3891 14.3891 14.4533 14.4533 14.6530 14.6530 14.7136 14.7136 14.9576 14.9576 15.2468 15.2468 15.3696 15.3696 15.5301 15.5301 15.5804 15.5804 15.7338 15.7338 15.9154 15.9154 15.9839 15.9839 16.1465 16.1465 16.2820 16.2820 17.0853 17.0853 17.8583 17.8583 18.0829 18.0829 18.7421 18.7421 20.2609 20.2609 20.8574 20.8574 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 0.9998 0.9998 0.0778 0.0778 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 = 0.1667 0.2887-0.6228 ( 6876 PWs) bands (ev): -76.0164 -76.0164 -75.9922 -75.9922 -75.9862 -75.9862 -75.8625 -75.8625 -75.8584 -75.8584 -41.7187 -41.7187 -41.6932 -41.6932 -41.6411 -41.6411 -41.5598 -41.5598 -41.5455 -41.5455 -40.0900 -40.0900 -40.0231 -40.0231 -40.0057 -40.0057 -39.9042 -39.9042 -39.8956 -39.8956 -39.8589 -39.8589 -39.7950 -39.7950 -39.7666 -39.7666 -39.6920 -39.6920 -39.6913 -39.6913 -25.9998 -25.9998 -7.0622 -7.0622 -5.6640 -5.6640 -5.6184 -5.6184 11.0603 11.0603 11.7041 11.7041 11.8672 11.8672 12.3415 12.3415 12.4973 12.4973 12.9727 12.9727 13.2207 13.2207 13.3882 13.3882 13.5580 13.5580 13.7580 13.7580 13.7694 13.7694 13.9806 13.9806 14.0495 14.0495 14.1868 14.1868 14.3104 14.3104 14.6352 14.6352 14.6807 14.6807 14.7178 14.7178 14.8949 14.8949 15.2848 15.2848 15.4029 15.4029 15.4073 15.4073 15.5019 15.5019 15.7576 15.7576 15.9821 15.9821 16.1218 16.1218 16.1523 16.1523 16.5602 16.5602 17.0511 17.0511 17.2147 17.2147 17.6550 17.6550 18.3405 18.3405 20.5715 20.5715 21.4010 21.4010 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 0.0144 0.0144 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 = 0.1667 0.4811-0.0000 ( 6889 PWs) bands (ev): -76.0155 -76.0155 -76.0015 -76.0015 -75.9865 -75.9865 -75.8575 -75.8575 -75.8564 -75.8564 -41.7095 -41.7095 -41.6958 -41.6958 -41.6857 -41.6857 -41.5374 -41.5374 -41.5172 -41.5172 -40.0944 -40.0944 -40.0583 -40.0583 -40.0278 -40.0278 -39.8756 -39.8756 -39.8593 -39.8593 -39.8191 -39.8191 -39.8057 -39.8057 -39.7890 -39.7890 -39.7099 -39.7099 -39.6971 -39.6971 -26.0051 -26.0051 -7.0383 -7.0383 -5.6397 -5.6397 -5.5847 -5.5847 10.0463 10.0463 11.1604 11.1604 12.3526 12.3526 12.7627 12.7627 12.8413 12.8413 12.9604 12.9604 13.0834 13.0834 13.1165 13.1165 13.4113 13.4113 13.4592 13.4592 13.5048 13.5048 13.6774 13.6774 13.8530 13.8530 14.1213 14.1213 14.3807 14.3807 14.5193 14.5193 14.8481 14.8481 15.0650 15.0650 15.1701 15.1701 15.2283 15.2283 15.2658 15.2658 15.3336 15.3336 15.3750 15.3750 15.4276 15.4276 15.5698 15.5698 15.7354 15.7354 16.2840 16.2840 16.4077 16.4077 17.9280 17.9280 18.3991 18.3991 18.9809 18.9809 19.1018 19.1018 19.6512 19.6512 22.2823 22.2823 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 0.9999 0.9999 0.0698 0.0698 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 = 0.1667 0.4811 0.2076 ( 6876 PWs) bands (ev): -76.0141 -76.0141 -76.0003 -76.0003 -75.9864 -75.9864 -75.8578 -75.8578 -75.8576 -75.8576 -41.7106 -41.7106 -41.6927 -41.6927 -41.6790 -41.6790 -41.5418 -41.5418 -41.5239 -41.5239 -40.0884 -40.0884 -40.0539 -40.0539 -40.0237 -40.0237 -39.8817 -39.8817 -39.8673 -39.8673 -39.8302 -39.8302 -39.8041 -39.8041 -39.7834 -39.7834 -39.7062 -39.7062 -39.6942 -39.6942 -26.0037 -26.0037 -7.0441 -7.0441 -5.6357 -5.6357 -5.6046 -5.6046 10.2697 10.2697 11.2729 11.2729 12.4460 12.4460 12.7698 12.7698 12.7872 12.7872 12.9100 12.9100 13.2321 13.2321 13.2985 13.2985 13.3989 13.3989 13.4527 13.4527 13.5326 13.5326 13.6713 13.6713 13.9557 13.9557 14.1164 14.1164 14.2441 14.2441 14.3914 14.3914 14.6557 14.6557 14.8135 14.8135 14.9643 14.9643 15.2451 15.2451 15.3381 15.3381 15.4521 15.4521 15.4867 15.4867 15.5823 15.5823 15.6888 15.6888 15.7717 15.7717 16.2248 16.2248 16.4241 16.4241 17.8474 17.8474 18.0781 18.0781 18.9124 18.9124 19.1815 19.1815 19.6747 19.6747 20.9844 20.9844 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 0.9998 0.9998 0.6964 0.6964 0.0052 0.0052 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 = 0.1667 0.4811 0.4152 ( 6871 PWs) bands (ev): -76.0113 -76.0113 -75.9989 -75.9989 -75.9863 -75.9863 -75.8602 -75.8602 -75.8589 -75.8589 -41.7124 -41.7124 -41.6864 -41.6864 -41.6636 -41.6636 -41.5512 -41.5512 -41.5395 -41.5395 -40.0781 -40.0781 -40.0427 -40.0427 -40.0124 -40.0124 -39.8960 -39.8960 -39.8868 -39.8868 -39.8429 -39.8429 -39.8045 -39.8045 -39.7762 -39.7762 -39.6975 -39.6975 -39.6907 -39.6907 -26.0008 -26.0008 -7.0565 -7.0565 -5.6454 -5.6454 -5.6255 -5.6255 10.8767 10.8767 11.5850 11.5850 12.5235 12.5235 12.5979 12.5979 12.7829 12.7829 12.8005 12.8005 13.1293 13.1293 13.2268 13.2268 13.4892 13.4892 13.6260 13.6260 13.7690 13.7690 13.8759 13.8759 13.9658 13.9658 14.0837 14.0837 14.2371 14.2371 14.3230 14.3230 14.4804 14.4804 14.6231 14.6231 14.7877 14.7877 15.2608 15.2608 15.3551 15.3551 15.4098 15.4098 15.5715 15.5715 15.6785 15.6785 15.8031 15.8031 15.8672 15.8672 16.1010 16.1010 16.7091 16.7091 17.1760 17.1760 17.8267 17.8267 18.3859 18.3859 19.1274 19.1274 19.6712 19.6712 20.4060 20.4060 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 0.9999 0.9999 0.8312 0.8312 0.0005 0.0005 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 = 0.1667 0.4811-0.6228 ( 6880 PWs) bands (ev): -76.0101 -76.0101 -75.9983 -75.9983 -75.9867 -75.9867 -75.8614 -75.8614 -75.8597 -75.8597 -41.7134 -41.7134 -41.6830 -41.6830 -41.6542 -41.6542 -41.5564 -41.5564 -41.5491 -41.5491 -40.0737 -40.0737 -40.0363 -40.0363 -40.0032 -40.0032 -39.9040 -39.9040 -39.9002 -39.9002 -39.8469 -39.8469 -39.8051 -39.8051 -39.7735 -39.7735 -39.6920 -39.6920 -39.6907 -39.6907 -25.9994 -25.9994 -7.0631 -7.0631 -5.6636 -5.6636 -5.6218 -5.6218 11.4568 11.4568 11.9381 11.9381 12.2153 12.2153 12.2517 12.2517 12.6005 12.6005 12.7335 12.7335 13.2490 13.2490 13.3725 13.3725 13.4952 13.4952 13.5828 13.5828 13.8119 13.8119 13.9593 13.9593 14.0072 14.0072 14.1385 14.1385 14.2053 14.2053 14.2750 14.2750 14.5448 14.5448 14.6096 14.6096 14.9059 14.9059 15.2674 15.2674 15.4036 15.4036 15.4720 15.4720 15.4983 15.4983 15.6493 15.6493 15.7329 15.7329 16.0305 16.0305 16.2977 16.2977 16.3279 16.3279 16.8931 16.8931 17.7469 17.7469 17.8930 17.8930 19.1599 19.1599 19.8221 19.8221 20.4288 20.4288 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 0.9768 0.9768 0.0828 0.0828 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 = 0.3333 0.5774-0.0000 ( 6915 PWs) bands (ev): -76.0089 -76.0089 -76.0089 -76.0089 -75.9869 -75.9869 -75.8574 -75.8574 -75.8574 -75.8574 -41.7077 -41.7077 -41.6953 -41.6953 -41.6872 -41.6872 -41.5279 -41.5279 -41.5275 -41.5275 -40.0939 -40.0939 -40.0447 -40.0447 -40.0416 -40.0416 -39.8749 -39.8749 -39.8501 -39.8501 -39.8249 -39.8249 -39.8065 -39.8065 -39.7942 -39.7942 -39.7051 -39.7051 -39.7019 -39.7019 -26.0049 -26.0049 -7.0393 -7.0393 -5.6413 -5.6413 -5.5860 -5.5860 10.7005 10.7005 10.7245 10.7245 12.4546 12.4546 12.6067 12.6067 12.6292 12.6292 13.0954 13.0954 13.1459 13.1459 13.1692 13.1692 13.1743 13.1743 13.6095 13.6095 13.6822 13.6822 13.7736 13.7736 13.8053 13.8053 13.9937 13.9937 14.0428 14.0428 14.7883 14.7883 14.8380 14.8380 14.8483 14.8483 15.0950 15.0950 15.1916 15.1916 15.2185 15.2185 15.3486 15.3486 15.3504 15.3504 15.5357 15.5357 15.6570 15.6570 15.6717 15.6717 15.9842 15.9842 16.3989 16.3989 17.9264 17.9264 18.9481 18.9481 18.9565 18.9565 19.0110 19.0110 19.0219 19.0219 23.8471 23.8482 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 0.9597 0.9597 0.8900 0.8900 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 = 0.3333 0.5774 0.2076 ( 6876 PWs) bands (ev): -76.0072 -76.0072 -76.0072 -76.0072 -75.9867 -75.9867 -75.8576 -75.8576 -75.8576 -75.8576 -41.7089 -41.7089 -41.6906 -41.6906 -41.6814 -41.6814 -41.5333 -41.5333 -41.5330 -41.5330 -40.0864 -40.0864 -40.0487 -40.0487 -40.0299 -40.0299 -39.8809 -39.8809 -39.8603 -39.8603 -39.8349 -39.8349 -39.8064 -39.8064 -39.7863 -39.7863 -39.7042 -39.7042 -39.6961 -39.6961 -26.0035 -26.0035 -7.0450 -7.0450 -5.6368 -5.6368 -5.6059 -5.6059 10.8640 10.8640 10.8850 10.8850 12.5652 12.5652 12.7153 12.7153 12.7391 12.7391 12.8418 12.8418 13.2993 13.2993 13.3138 13.3138 13.4436 13.4436 13.4600 13.4600 13.4962 13.4962 13.5504 13.5504 13.9965 13.9965 14.0440 14.0440 14.0804 14.0804 14.5549 14.5549 14.5757 14.5757 14.6209 14.6209 15.0526 15.0526 15.1451 15.1451 15.4698 15.4698 15.5097 15.5097 15.5192 15.5192 15.6099 15.6099 15.6565 15.6565 15.6929 15.6929 16.0291 16.0291 16.2357 16.2357 17.9777 17.9777 18.5281 18.5281 18.5385 18.5385 19.2409 19.2409 19.2612 19.2612 21.8469 21.8469 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 0.9987 0.9987 0.9612 0.9612 0.6297 0.6297 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 = 0.3333 0.5774 0.4152 ( 6846 PWs) bands (ev): -76.0048 -76.0048 -76.0048 -76.0048 -75.9857 -75.9857 -75.8591 -75.8591 -75.8591 -75.8591 -41.7105 -41.7105 -41.6807 -41.6807 -41.6697 -41.6697 -41.5455 -41.5455 -41.5454 -41.5454 -40.0702 -40.0702 -40.0490 -40.0490 -40.0119 -40.0119 -39.8938 -39.8938 -39.8881 -39.8881 -39.8407 -39.8407 -39.8070 -39.8070 -39.7794 -39.7794 -39.6971 -39.6971 -39.6907 -39.6907 -26.0007 -26.0007 -7.0570 -7.0570 -5.6445 -5.6445 -5.6279 -5.6279 11.3216 11.3216 11.3342 11.3342 12.6773 12.6773 12.7195 12.7195 12.7380 12.7380 12.7449 12.7449 13.0831 13.0831 13.0836 13.0836 13.3680 13.3680 13.5821 13.5821 13.5897 13.5897 14.0455 14.0455 14.0790 14.0790 14.0868 14.0868 14.2516 14.2516 14.2529 14.2529 14.4877 14.4877 14.5681 14.5681 14.9613 14.9613 15.0387 15.0387 15.3916 15.3916 15.5333 15.5333 15.5644 15.5644 15.7272 15.7272 15.8126 15.8126 15.8517 15.8517 15.8713 15.8713 16.4963 16.4963 17.5645 17.5645 17.5740 17.5740 18.0467 18.0467 19.6017 19.6017 19.6334 19.6334 20.7675 20.7675 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 0.1208 0.1208 0.0003 0.0003 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 = 0.3333 0.5774-0.6228 ( 6858 PWs) bands (ev): -76.0040 -76.0040 -76.0040 -76.0040 -75.9862 -75.9862 -75.8603 -75.8603 -75.8603 -75.8603 -41.7115 -41.7115 -41.6750 -41.6750 -41.6630 -41.6630 -41.5528 -41.5528 -41.5527 -41.5527 -40.0614 -40.0614 -40.0486 -40.0486 -40.0012 -40.0012 -39.9044 -39.9044 -39.9011 -39.9011 -39.8422 -39.8422 -39.8077 -39.8077 -39.7772 -39.7772 -39.6922 -39.6922 -39.6902 -39.6902 -25.9992 -25.9992 -7.0634 -7.0634 -5.6631 -5.6631 -5.6234 -5.6234 11.8853 11.8853 11.8948 11.8948 12.1036 12.1036 12.1260 12.1260 12.6729 12.6729 12.7079 12.7079 13.3512 13.3512 13.4109 13.4109 13.4219 13.4219 13.4315 13.4315 13.4489 13.4489 14.0644 14.0644 14.1312 14.1312 14.1879 14.1879 14.2497 14.2497 14.3761 14.3761 14.5668 14.5668 14.8837 14.8837 14.9858 14.9858 15.0378 15.0378 15.2532 15.2532 15.4901 15.4901 15.5064 15.5064 15.5844 15.5844 15.6451 15.6451 16.0300 16.0300 16.0630 16.0630 16.8422 16.8422 16.8425 16.8425 17.0392 17.0392 17.8679 17.8679 19.9704 19.9704 20.0195 20.0195 20.2807 20.2807 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 0.9998 0.9998 0.9828 0.9828 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 15.7001 ev ! total energy = -1488.63832575 Ry Harris-Foulkes estimate = -1488.63832576 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -882.00834530 Ry hartree contribution = 491.07580462 Ry xc contribution = -162.64845536 Ry ewald contribution = -935.05657258 Ry smearing contrib. (-TS) = -0.00075713 Ry convergence has been achieved in 12 iterations Writing output data file YCo5.save init_run : 3.37s CPU 3.71s WALL ( 1 calls) electrons : 118.16s CPU 120.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 3.33s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 101.62s CPU 103.36s WALL ( 12 calls) sum_band : 15.55s CPU 15.76s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.90s CPU 0.93s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.30s WALL ( 700 calls) cegterg : 97.49s CPU 98.40s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.50s WALL ( 336 calls) addusdens : 0.25s CPU 0.27s WALL ( 12 calls) Called by *egterg: h_psi : 68.16s CPU 68.65s WALL ( 1057 calls) s_psi : 2.38s CPU 2.53s WALL ( 1057 calls) g_psi : 0.13s CPU 0.13s WALL ( 693 calls) cdiaghg : 17.97s CPU 18.17s WALL ( 1029 calls) cegterg:over : 3.83s CPU 3.79s WALL ( 693 calls) cegterg:upda : 2.66s CPU 2.74s WALL ( 693 calls) cegterg:last : 1.32s CPU 1.36s WALL ( 336 calls) cdiaghg:chol : 1.11s CPU 1.11s WALL ( 1029 calls) cdiaghg:inve : 0.77s CPU 0.81s WALL ( 1029 calls) cdiaghg:para : 1.40s CPU 1.44s WALL ( 2058 calls) Called by h_psi: h_psi:vloc : 58.33s CPU 58.92s WALL ( 1057 calls) h_psi:vnl : 9.58s CPU 9.48s WALL ( 1057 calls) add_vuspsi : 5.13s CPU 5.14s WALL ( 1057 calls) General routines calbec : 6.33s CPU 6.12s WALL ( 1393 calls) fft : 0.10s CPU 0.08s WALL ( 243 calls) fftw : 67.07s CPU 67.81s WALL ( 451836 calls) Parallel routines fft_scatter : 21.50s CPU 22.04s WALL ( 452079 calls) PWSCF : 2m 6.33s CPU 2m13.35s WALL This run was terminated on: 17: 9:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=