Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:29:35 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 24 6 1318 1318 190 Max 25 25 7 1327 1327 201 Sum 1735 1735 499 95093 95093 13981 bravais-lattice index = 14 lattice parameter (alat) = 8.8817 a.u. unit-cell volume = 985.0253 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 222.00 number of Kohn-Sham states= 266 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.881712 celldm(2)= 1.000000 celldm(3)= 1.623404 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 1.623404 ) 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 0.615990 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 2 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 W 28.00 183.84000 W ( 1.00) Co 17.00 58.93320 Co( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8117021 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8117021 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8117021 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8117021 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8117021 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8117021 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8117021 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8117021 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8117021 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8117021 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8117021 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8117021 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2053298), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2053298), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2053298), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2053298), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2053298), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2053298), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2053298), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 95093 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 332, 266) NL pseudopotentials 1.32 Mb ( 166, 520) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1320) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.39 Mb ( 332, 1064) Each subspace H/S matrix 0.48 Mb ( 177, 177) Each matrix 4.22 Mb ( 520, 2, 266) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 221.72069, renormalised to 222.00000 Starting wfc are 136 randomized atomic wfcs + 130 random wfc total cpu time spent up to now is 9.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 69.4 secs total energy = -3883.49654867 Ry Harris-Foulkes estimate = -3886.03079613 Ry estimated scf accuracy < 3.23427557 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 3.0 total cpu time spent up to now is 97.5 secs total energy = -3881.54479282 Ry Harris-Foulkes estimate = -3887.16297887 Ry estimated scf accuracy < 18.15880225 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 3.7 total cpu time spent up to now is 124.9 secs total energy = -3882.72084611 Ry Harris-Foulkes estimate = -3886.83238519 Ry estimated scf accuracy < 27.09613320 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.7 total cpu time spent up to now is 147.9 secs total energy = -3884.96980211 Ry Harris-Foulkes estimate = -3885.02543301 Ry estimated scf accuracy < 0.23577475 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 2.4 total cpu time spent up to now is 168.3 secs total energy = -3884.98650342 Ry Harris-Foulkes estimate = -3884.99338334 Ry estimated scf accuracy < 0.03473570 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 3.3 total cpu time spent up to now is 190.1 secs total energy = -3884.98804079 Ry Harris-Foulkes estimate = -3884.98906389 Ry estimated scf accuracy < 0.00474864 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 4.2 total cpu time spent up to now is 213.3 secs total energy = -3884.98841492 Ry Harris-Foulkes estimate = -3884.98866275 Ry estimated scf accuracy < 0.00052103 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 236.0 secs total energy = -3884.98854078 Ry Harris-Foulkes estimate = -3884.98856700 Ry estimated scf accuracy < 0.00006233 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 258.1 secs total energy = -3884.98855103 Ry Harris-Foulkes estimate = -3884.98855171 Ry estimated scf accuracy < 0.00000299 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 277.1 secs total energy = -3884.98855135 Ry Harris-Foulkes estimate = -3884.98855136 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 303.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11909 PWs) bands (ev): -65.9617 -65.9617 -65.9613 -65.9613 -65.8934 -65.8934 -65.8934 -65.8934 -65.8930 -65.8930 -65.8930 -65.8930 -47.7104 -47.7104 -47.6933 -47.6933 -47.6630 -47.6630 -47.6455 -47.6455 -31.6829 -31.6829 -31.6828 -31.6828 -31.6523 -31.6523 -31.6522 -31.6522 -31.5157 -31.5157 -31.5157 -31.5157 -30.0564 -30.0564 -30.0564 -30.0564 -30.0024 -30.0024 -30.0020 -30.0020 -29.8220 -29.8220 -29.8214 -29.8214 -29.7843 -29.7843 -29.7841 -29.7841 -29.7543 -29.7543 -29.7543 -29.7543 -29.7348 -29.7348 -29.7344 -29.7344 -19.1982 -19.1982 -19.1521 -19.1521 -19.0683 -19.0683 -19.0193 -19.0193 -9.5922 -9.5922 -9.5560 -9.5560 -9.4987 -9.4987 -9.3637 -9.3637 -9.2678 -9.2678 -9.2053 -9.2053 -9.1664 -9.1664 -9.1279 -9.1279 -3.2155 -3.2155 -3.2153 -3.2153 -3.2146 -3.2146 -3.2145 -3.2145 -3.1698 -3.1698 -3.1691 -3.1691 -3.1690 -3.1690 -3.1684 -3.1684 -3.1248 -3.1248 -3.1243 -3.1243 -3.1232 -3.1232 -3.1228 -3.1228 -0.9842 -0.9842 -0.9841 -0.9841 -0.9835 -0.9835 -0.9832 -0.9832 -0.9544 -0.9544 -0.9526 -0.9526 -0.9522 -0.9522 -0.9503 -0.9503 -0.9137 -0.9137 -0.9111 -0.9111 -0.9084 -0.9084 -0.9055 -0.9055 -0.8869 -0.8869 -0.8848 -0.8848 -0.8818 -0.8818 -0.8796 -0.8796 14.8422 14.8422 16.2952 16.2952 18.9208 18.9208 20.2975 20.2975 20.3020 20.3020 21.0469 21.0469 21.2597 21.2597 21.4480 21.4480 21.4920 21.4920 21.6282 21.6282 21.6329 21.6329 21.7229 21.7229 21.8249 21.8249 21.8416 21.8416 22.8933 22.8933 23.0385 23.0385 23.0400 23.0400 23.1093 23.1093 23.1192 23.1192 23.1394 23.1394 23.3335 23.3335 23.5147 23.5147 23.5706 23.5706 23.6466 23.6466 23.7045 23.7045 23.9398 23.9398 24.2994 24.2994 24.3209 24.3209 24.6500 24.6500 24.8971 24.8971 25.0238 25.0238 25.0794 25.0794 25.2611 25.2611 25.3120 25.3120 25.4205 25.4205 25.4314 25.4314 25.4800 25.4800 25.5138 25.5138 25.5458 25.5458 25.5939 25.5939 25.6655 25.6655 25.7666 25.7666 26.3259 26.3259 26.6217 26.6217 26.6674 26.6674 26.8414 26.8414 26.8496 26.8496 26.9676 26.9676 26.9898 26.9898 27.9390 27.9390 28.1872 28.1872 28.3874 28.3874 28.5120 28.5120 29.0695 29.0695 29.1993 29.1993 29.2512 29.2512 29.4648 29.4648 30.1004 30.1004 31.3328 31.3328 31.7644 31.7644 32.0643 32.0643 32.4127 32.4127 32.5597 32.5597 32.8807 32.8807 32.8896 32.8896 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 11939 PWs) bands (ev): -65.9610 -65.9610 -65.9608 -65.9608 -65.8940 -65.8940 -65.8940 -65.8940 -65.8939 -65.8939 -65.8939 -65.8939 -47.7071 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-0.8855 -0.8811 -0.8811 -0.8800 -0.8800 15.1161 15.1161 15.8026 15.8026 19.5144 19.5144 20.3625 20.3625 20.4969 20.4969 20.5102 20.5102 20.9892 20.9892 21.0191 21.0191 21.0207 21.0207 21.2275 21.2275 22.2112 22.2112 22.3155 22.3155 22.4551 22.4551 22.4824 22.4824 22.9063 22.9063 22.9179 22.9179 22.9550 22.9550 22.9728 22.9728 22.9770 22.9770 22.9877 22.9877 23.0641 23.0641 23.3563 23.3563 23.6660 23.6660 23.7129 23.7129 24.0688 24.0688 24.0745 24.0745 24.1927 24.1927 24.5311 24.5311 24.7176 24.7176 24.8171 24.8171 24.9394 24.9394 25.0260 25.0260 25.2141 25.2141 25.2861 25.2861 25.3037 25.3037 25.4189 25.4189 25.4237 25.4237 25.4611 25.4611 25.5282 25.5282 25.6046 25.6046 25.6256 25.6256 25.7365 25.7365 26.0822 26.0822 26.4965 26.4965 26.6807 26.6807 26.7185 26.7185 26.8444 26.8444 26.8468 26.8468 26.8690 26.8690 26.9160 26.9160 28.4598 28.4598 28.5371 28.5371 28.6295 28.6295 28.6553 28.6553 28.9551 28.9551 29.9972 29.9972 30.2895 30.2895 30.6096 30.6096 31.7597 31.7597 31.7823 31.7823 31.8922 31.8922 32.5563 32.5563 32.9241 32.9241 32.9630 32.9630 33.1274 33.1274 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6895 0.6895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11916 PWs) bands (ev): -65.9573 -65.9573 -65.9570 -65.9570 -65.8980 -65.8980 -65.8970 -65.8970 -65.8940 -65.8940 -65.8929 -65.8929 -47.7076 -47.7076 -47.6904 -47.6904 -47.6658 -47.6658 -47.6483 -47.6483 -31.6758 -31.6758 -31.6756 -31.6756 -31.6474 -31.6474 -31.6471 -31.6471 -31.5231 -31.5231 -31.5231 -31.5231 -30.0473 -30.0473 -30.0471 -30.0471 -29.9940 -29.9940 -29.9939 -29.9939 -29.8200 -29.8200 -29.8195 -29.8195 -29.7892 -29.7892 -29.7890 -29.7890 -29.7692 -29.7692 -29.7692 -29.7692 -29.7404 -29.7404 -29.7399 -29.7399 -19.1905 -19.1905 -19.1448 -19.1448 -19.0759 -19.0759 -19.0277 -19.0277 -9.5828 -9.5828 -9.5493 -9.5493 -9.5001 -9.5001 -9.3529 -9.3529 -9.3026 -9.3026 -9.1997 -9.1997 -9.1658 -9.1658 -9.1264 -9.1264 -3.2154 -3.2154 -3.2153 -3.2153 -3.2146 -3.2146 -3.2146 -3.2146 -3.1698 -3.1698 -3.1691 -3.1691 -3.1691 -3.1691 -3.1684 -3.1684 -3.1247 -3.1247 -3.1243 -3.1243 -3.1232 -3.1232 -3.1228 -3.1228 -0.9841 -0.9841 -0.9839 -0.9839 -0.9835 -0.9835 -0.9832 -0.9832 -0.9543 -0.9543 -0.9526 -0.9526 -0.9524 -0.9524 -0.9506 -0.9506 -0.9135 -0.9135 -0.9113 -0.9113 -0.9082 -0.9082 -0.9057 -0.9057 -0.8868 -0.8868 -0.8849 -0.8849 -0.8817 -0.8817 -0.8798 -0.8798 15.1030 15.1030 16.4778 16.4778 19.0524 19.0524 19.7192 19.7192 20.4891 20.4891 20.8243 20.8243 21.2068 21.2068 21.4383 21.4383 21.4877 21.4877 21.7220 21.7220 21.7415 21.7415 21.9360 21.9360 22.0226 22.0226 22.4370 22.4370 22.8801 22.8801 22.9166 22.9166 23.0644 23.0644 23.1070 23.1070 23.1358 23.1358 23.1687 23.1687 23.3060 23.3060 23.3359 23.3359 23.5241 23.5241 23.5593 23.5593 23.6394 23.6394 23.7505 23.7505 24.1462 24.1462 24.3363 24.3363 24.5169 24.5169 24.6584 24.6584 24.7610 24.7610 24.9031 24.9031 25.1805 25.1805 25.2242 25.2242 25.4024 25.4024 25.4591 25.4591 25.4936 25.4936 25.6016 25.6016 25.6334 25.6334 25.6612 25.6612 25.6738 25.6738 25.8399 25.8399 26.0535 26.0535 26.3439 26.3439 26.4372 26.4372 26.8155 26.8155 26.8567 26.8567 27.1833 27.1833 27.7061 27.7061 27.7647 27.7647 28.1293 28.1293 28.1512 28.1512 28.4666 28.4666 28.7537 28.7537 28.9663 28.9663 29.0467 29.0467 29.3065 29.3065 30.3471 30.3471 30.6956 30.6956 31.3575 31.3575 31.4097 31.4097 31.7582 31.7582 32.2680 32.2680 32.9441 32.9441 33.3535 33.3535 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.9483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 11913 PWs) bands (ev): -65.9571 -65.9571 -65.9568 -65.9568 -65.8978 -65.8978 -65.8973 -65.8973 -65.8937 -65.8937 -65.8932 -65.8932 -47.7044 -47.7044 -47.6964 -47.6964 -47.6598 -47.6598 -47.6516 -47.6516 -31.6758 -31.6758 -31.6757 -31.6757 -31.6473 -31.6473 -31.6472 -31.6472 -31.5231 -31.5231 -31.5231 -31.5231 -30.0472 -30.0472 -30.0472 -30.0472 -29.9939 -29.9939 -29.9939 -29.9939 -29.8200 -29.8200 -29.8198 -29.8198 -29.7891 -29.7891 -29.7890 -29.7890 -29.7692 -29.7692 -29.7691 -29.7691 -29.7403 -29.7403 -29.7401 -29.7401 -19.1819 -19.1819 -19.1604 -19.1604 -19.0596 -19.0596 -19.0369 -19.0369 -9.5762 -9.5762 -9.5595 -9.5595 -9.4745 -9.4745 -9.4119 -9.4119 -9.2487 -9.2487 -9.2034 -9.2034 -9.1648 -9.1648 -9.1407 -9.1407 -3.2154 -3.2154 -3.2153 -3.2153 -3.2146 -3.2146 -3.2146 -3.2146 -3.1697 -3.1697 -3.1694 -3.1694 -3.1688 -3.1688 -3.1685 -3.1685 -3.1246 -3.1246 -3.1244 -3.1244 -3.1231 -3.1231 -3.1229 -3.1229 -0.9841 -0.9841 -0.9840 -0.9840 -0.9834 -0.9834 -0.9833 -0.9833 -0.9541 -0.9541 -0.9534 -0.9534 -0.9515 -0.9515 -0.9508 -0.9508 -0.9131 -0.9131 -0.9121 -0.9121 -0.9074 -0.9074 -0.9062 -0.9062 -0.8864 -0.8864 -0.8855 -0.8855 -0.8811 -0.8811 -0.8801 -0.8801 15.3644 15.3644 16.0158 16.0158 19.5809 19.5809 19.8321 19.8321 20.4986 20.4986 20.6651 20.6651 20.7353 20.7353 21.1725 21.1725 21.2471 21.2471 21.4921 21.4921 22.1750 22.1750 22.2829 22.2829 22.5140 22.5140 22.5974 22.5974 22.8481 22.8481 22.8733 22.8733 22.9222 22.9222 23.0116 23.0116 23.0430 23.0430 23.1032 23.1032 23.1402 23.1402 23.3285 23.3285 23.7443 23.7443 23.7505 23.7505 23.9033 23.9033 24.0268 24.0268 24.1550 24.1550 24.2063 24.2063 24.4438 24.4438 24.5462 24.5462 24.6735 24.6735 24.7985 24.7985 25.1897 25.1897 25.2284 25.2284 25.3596 25.3596 25.3954 25.3954 25.4941 25.4941 25.5266 25.5266 25.5449 25.5449 25.5849 25.5849 25.6526 25.6526 25.7661 25.7661 25.9939 25.9939 26.2908 26.2908 26.5343 26.5343 26.7032 26.7032 26.8984 26.8984 27.0590 27.0590 27.0857 27.0857 27.3325 27.3325 28.2687 28.2687 28.4163 28.4163 28.4922 28.4922 28.5398 28.5398 29.0784 29.0784 29.6451 29.6451 29.8487 29.8487 30.0781 30.0781 30.5684 30.5684 31.0581 31.0581 31.6235 31.6235 32.6316 32.6316 32.9777 32.9777 33.3777 33.3777 33.4645 33.4646 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11916 PWs) bands (ev): -65.9471 -65.9471 -65.9463 -65.9463 -65.9083 -65.9083 -65.9071 -65.9071 -65.8940 -65.8940 -65.8933 -65.8933 -47.7005 -47.7005 -47.6832 -47.6832 -47.6731 -47.6731 -47.6556 -47.6556 -31.6655 -31.6655 -31.6653 -31.6653 -31.6275 -31.6275 -31.6271 -31.6271 -31.5437 -31.5437 -31.5437 -31.5437 -30.0307 -30.0307 -30.0306 -30.0306 -29.9646 -29.9646 -29.9644 -29.9644 -29.8252 -29.8252 -29.8251 -29.8251 -29.8136 -29.8136 -29.8130 -29.8130 -29.7875 -29.7875 -29.7872 -29.7872 -29.7504 -29.7504 -29.7500 -29.7500 -19.1706 -19.1706 -19.1257 -19.1257 -19.0957 -19.0957 -19.0491 -19.0491 -9.5699 -9.5699 -9.5268 -9.5268 -9.4942 -9.4942 -9.3604 -9.3604 -9.3334 -9.3334 -9.2158 -9.2158 -9.1677 -9.1677 -9.1145 -9.1145 -3.2153 -3.2153 -3.2152 -3.2152 -3.2147 -3.2147 -3.2147 -3.2147 -3.1697 -3.1697 -3.1693 -3.1693 -3.1690 -3.1690 -3.1686 -3.1686 -3.1246 -3.1246 -3.1243 -3.1243 -3.1231 -3.1231 -3.1229 -3.1229 -0.9839 -0.9839 -0.9837 -0.9837 -0.9835 -0.9835 -0.9832 -0.9832 -0.9541 -0.9541 -0.9529 -0.9529 -0.9524 -0.9524 -0.9511 -0.9511 -0.9132 -0.9132 -0.9117 -0.9117 -0.9077 -0.9077 -0.9061 -0.9061 -0.8864 -0.8864 -0.8852 -0.8852 -0.8814 -0.8814 -0.8801 -0.8801 15.7492 15.7492 16.8919 16.8919 18.9881 18.9881 19.3836 19.3836 20.2050 20.2050 20.9856 20.9856 21.0027 21.0027 21.4975 21.4975 21.5951 21.5951 22.0097 22.0097 22.1204 22.1204 22.2204 22.2204 22.3492 22.3492 22.4346 22.4346 22.6157 22.6157 22.8301 22.8301 23.0859 23.0859 23.1306 23.1306 23.1617 23.1617 23.2306 23.2306 23.2982 23.2982 23.3508 23.3508 23.4216 23.4216 23.4387 23.4387 23.7458 23.7458 23.8009 23.8009 23.8817 23.8817 24.0827 24.0827 24.1063 24.1063 24.1760 24.1760 24.3207 24.3207 24.8576 24.8576 25.0290 25.0290 25.1512 25.1512 25.1765 25.1765 25.2564 25.2564 25.4582 25.4582 25.5112 25.5112 25.5391 25.5391 25.5675 25.5675 25.8172 25.8172 25.9714 25.9714 26.0147 26.0147 26.0579 26.0579 26.1166 26.1166 26.8186 26.8186 26.9598 26.9598 27.3065 27.3065 27.4776 27.4776 27.5318 27.5318 27.8300 27.8300 27.9038 27.9038 28.4250 28.4250 28.5561 28.5561 28.8908 28.8908 29.1206 29.1206 29.4032 29.4032 29.8120 29.8120 30.5943 30.5943 30.6797 30.6797 31.1622 31.1622 31.4966 31.4966 32.0472 32.0472 33.5298 33.5298 33.8534 33.8534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9969 0.9969 0.9297 0.9297 0.1508 0.1508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 11895 PWs) bands (ev): -65.9466 -65.9466 -65.9463 -65.9463 -65.9079 -65.9079 -65.9075 -65.9075 -65.8935 -65.8935 -65.8931 -65.8931 -47.6977 -47.6977 -47.6902 -47.6902 -47.6660 -47.6660 -47.6584 -47.6584 -31.6654 -31.6654 -31.6653 -31.6653 -31.6274 -31.6274 -31.6272 -31.6272 -31.5437 -31.5437 -31.5436 -31.5436 -30.0306 -30.0306 -30.0305 -30.0305 -29.9646 -29.9646 -29.9645 -29.9645 -29.8252 -29.8252 -29.8251 -29.8251 -29.8134 -29.8134 -29.8132 -29.8132 -29.7873 -29.7873 -29.7872 -29.7872 -29.7503 -29.7503 -29.7501 -29.7501 -19.1632 -19.1632 -19.1435 -19.1435 -19.0775 -19.0775 -19.0569 -19.0569 -9.5642 -9.5642 -9.5444 -9.5444 -9.4639 -9.4639 -9.4065 -9.4065 -9.2902 -9.2902 -9.2398 -9.2398 -9.1495 -9.1495 -9.1243 -9.1243 -3.2152 -3.2152 -3.2152 -3.2152 -3.2147 -3.2147 -3.2147 -3.2147 -3.1696 -3.1696 -3.1694 -3.1694 -3.1688 -3.1688 -3.1686 -3.1686 -3.1245 -3.1245 -3.1244 -3.1244 -3.1230 -3.1230 -3.1229 -3.1229 -0.9839 -0.9839 -0.9838 -0.9838 -0.9834 -0.9834 -0.9833 -0.9833 -0.9539 -0.9539 -0.9534 -0.9534 -0.9519 -0.9519 -0.9513 -0.9513 -0.9128 -0.9128 -0.9121 -0.9121 -0.9073 -0.9073 -0.9064 -0.9064 -0.8862 -0.8862 -0.8856 -0.8856 -0.8810 -0.8810 -0.8804 -0.8804 15.9708 15.9708 16.5158 16.5158 19.2094 19.2094 19.6605 19.6605 20.0629 20.0629 20.7423 20.7423 21.1603 21.1603 21.3915 21.3915 21.5601 21.5601 21.6656 21.6656 22.0016 22.0016 22.2210 22.2210 22.5600 22.5600 22.6417 22.6417 22.8429 22.8429 22.8711 22.8711 23.0503 23.0503 23.0877 23.0877 23.1518 23.1518 23.1812 23.1812 23.2642 23.2642 23.3196 23.3196 23.4673 23.4673 23.6680 23.6680 23.7233 23.7233 23.9037 23.9037 23.9492 23.9492 23.9676 23.9676 24.0745 24.0745 24.1090 24.1090 24.1535 24.1535 24.5424 24.5424 25.0933 25.0933 25.1604 25.1604 25.2762 25.2762 25.3236 25.3236 25.4705 25.4705 25.5106 25.5106 25.5563 25.5563 25.6461 25.6461 25.7774 25.7774 25.9122 25.9122 26.0474 26.0474 26.0908 26.0908 26.2201 26.2201 26.3758 26.3758 27.0961 27.0961 27.2064 27.2064 27.3673 27.3673 27.6230 27.6230 27.9078 27.9078 27.9887 27.9887 28.2689 28.2689 28.6583 28.6583 28.8229 28.8229 29.1207 29.1207 29.2606 29.2606 30.0927 30.0927 30.2677 30.2677 30.5147 30.5147 31.2943 31.2943 31.8869 31.8869 32.9584 32.9584 33.7128 33.7128 33.8203 33.8203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.9663 0.5410 0.5410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11906 PWs) bands (ev): -65.9390 -65.9390 -65.9379 -65.9379 -65.9162 -65.9162 -65.9157 -65.9157 -65.8933 -65.8933 -65.8933 -65.8933 -47.6947 -47.6947 -47.6789 -47.6789 -47.6773 -47.6773 -47.6614 -47.6614 -31.6622 -31.6622 -31.6621 -31.6621 -31.6076 -31.6076 -31.6073 -31.6073 -31.5620 -31.5620 -31.5619 -31.5619 -30.0238 -30.0238 -30.0237 -30.0237 -29.9321 -29.9321 -29.9320 -29.9320 -29.8642 -29.8642 -29.8639 -29.8639 -29.8050 -29.8050 -29.8050 -29.8050 -29.7978 -29.7978 -29.7974 -29.7974 -29.7547 -29.7547 -29.7546 -29.7546 -19.1548 -19.1548 -19.1116 -19.1116 -19.1099 -19.1099 -19.0658 -19.0658 -9.5683 -9.5683 -9.5025 -9.5025 -9.4891 -9.4891 -9.3946 -9.3946 -9.3241 -9.3241 -9.2272 -9.2272 -9.1715 -9.1715 -9.1069 -9.1069 -3.2151 -3.2151 -3.2151 -3.2151 -3.2149 -3.2149 -3.2148 -3.2148 -3.1697 -3.1697 -3.1694 -3.1694 -3.1689 -3.1689 -3.1687 -3.1687 -3.1245 -3.1245 -3.1244 -3.1244 -3.1230 -3.1230 -3.1229 -3.1229 -0.9838 -0.9838 -0.9836 -0.9836 -0.9835 -0.9835 -0.9833 -0.9833 -0.9539 -0.9539 -0.9532 -0.9532 -0.9523 -0.9523 -0.9515 -0.9515 -0.9128 -0.9128 -0.9120 -0.9120 -0.9074 -0.9074 -0.9064 -0.9064 -0.8862 -0.8862 -0.8855 -0.8855 -0.8811 -0.8811 -0.8804 -0.8804 16.1951 16.1951 17.1315 17.1315 18.5862 18.5862 19.6084 19.6084 20.0019 20.0019 20.8553 20.8553 21.4619 21.4619 21.5368 21.5368 21.5762 21.5762 21.7984 21.7984 21.9666 21.9666 22.1648 22.1648 22.3570 22.3570 22.7059 22.7059 22.7880 22.7880 22.9386 22.9386 23.0056 23.0056 23.0782 23.0782 23.2085 23.2085 23.2694 23.2694 23.3409 23.3409 23.3485 23.3485 23.4593 23.4593 23.4887 23.4887 23.5162 23.5162 23.6428 23.6428 23.8058 23.8058 23.8363 23.8363 24.1520 24.1520 24.1935 24.1935 24.3467 24.3467 24.4072 24.4072 24.8885 24.8885 24.9810 24.9810 25.1989 25.1989 25.3528 25.3528 25.4489 25.4489 25.4639 25.4639 25.5377 25.5377 25.5413 25.5413 25.7138 25.7138 25.7457 25.7457 25.9560 25.9560 26.0306 26.0306 26.5757 26.5757 26.7064 26.7064 26.9043 26.9043 26.9933 26.9933 27.1432 27.1432 27.3123 27.3123 27.7250 27.7250 27.9704 27.9704 28.2953 28.2953 28.8519 28.8519 28.8524 28.8524 29.0758 29.0758 29.2585 29.2585 30.1200 30.1200 30.2220 30.2220 30.3984 30.3984 30.9746 30.9746 31.8636 31.8636 32.3799 32.3799 32.9318 32.9318 34.0931 34.0931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 11894 PWs) bands (ev): -65.9386 -65.9386 -65.9377 -65.9377 -65.9158 -65.9158 -65.9158 -65.9158 -65.8938 -65.8938 -65.8929 -65.8929 -47.6925 -47.6925 -47.6865 -47.6865 -47.6697 -47.6697 -47.6636 -47.6636 -31.6623 -31.6623 -31.6621 -31.6621 -31.6074 -31.6074 -31.6074 -31.6074 -31.5619 -31.5619 -31.5618 -31.5618 -30.0239 -30.0239 -30.0238 -30.0238 -29.9320 -29.9320 -29.9320 -29.9320 -29.8640 -29.8640 -29.8640 -29.8640 -29.8050 -29.8050 -29.8049 -29.8049 -29.7976 -29.7976 -29.7975 -29.7975 -29.7545 -29.7545 -29.7545 -29.7545 -19.1489 -19.1489 -19.1328 -19.1328 -19.0885 -19.0885 -19.0719 -19.0719 -9.5607 -9.5607 -9.5347 -9.5347 -9.4514 -9.4514 -9.4072 -9.4072 -9.3078 -9.3078 -9.2604 -9.2604 -9.1453 -9.1453 -9.1169 -9.1169 -3.2151 -3.2151 -3.2151 -3.2151 -3.2149 -3.2149 -3.2148 -3.2148 -3.1696 -3.1696 -3.1695 -3.1695 -3.1688 -3.1688 -3.1687 -3.1687 -3.1245 -3.1245 -3.1244 -3.1244 -3.1230 -3.1230 -3.1229 -3.1229 -0.9837 -0.9837 -0.9837 -0.9837 -0.9834 -0.9834 -0.9833 -0.9833 -0.9538 -0.9538 -0.9534 -0.9534 -0.9520 -0.9520 -0.9517 -0.9517 -0.9126 -0.9126 -0.9122 -0.9122 -0.9071 -0.9071 -0.9067 -0.9067 -0.8860 -0.8860 -0.8857 -0.8857 -0.8809 -0.8809 -0.8806 -0.8806 16.3747 16.3747 16.8220 16.8220 18.8765 18.8765 19.5638 19.5638 20.0737 20.0737 20.7309 20.7309 21.3568 21.3568 21.3880 21.3880 21.5648 21.5648 21.7818 21.7818 21.9959 21.9959 22.3406 22.3406 22.4483 22.4483 22.7415 22.7415 22.8195 22.8195 22.8474 22.8474 22.9384 22.9384 23.0856 23.0856 23.2012 23.2012 23.2416 23.2416 23.2675 23.2675 23.3083 23.3083 23.5157 23.5157 23.6138 23.6138 23.6841 23.6841 23.7036 23.7036 23.7575 23.7575 23.7989 23.7989 23.8621 23.8621 23.9901 23.9901 24.1575 24.1575 24.3370 24.3370 25.1539 25.1539 25.1664 25.1664 25.3584 25.3584 25.3820 25.3820 25.4122 25.4122 25.4560 25.4560 25.5221 25.5221 25.5813 25.5813 25.6754 25.6754 25.7794 25.7794 26.0023 26.0023 26.2184 26.2184 26.2595 26.2595 26.4357 26.4357 26.8471 26.8471 27.1656 27.1656 27.4024 27.4024 27.5207 27.5207 27.7278 27.7278 27.8575 27.8575 28.2805 28.2805 28.5375 28.5375 28.9980 28.9980 29.2088 29.2088 29.3565 29.3565 29.7194 29.7194 30.0449 30.0449 30.2329 30.2329 31.1338 31.1338 31.7581 31.7581 33.5670 33.5670 33.6706 33.6706 34.3722 34.3722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11905 PWs) bands (ev): -65.9502 -65.9502 -65.9496 -65.9496 -65.9050 -65.9050 -65.9045 -65.9045 -65.8933 -65.8933 -65.8929 -65.8929 -47.7026 -47.7026 -47.6853 -47.6853 -47.6709 -47.6709 -47.6535 -47.6535 -31.6672 -31.6672 -31.6668 -31.6668 -31.6345 -31.6345 -31.6342 -31.6342 -31.5376 -31.5376 -31.5373 -31.5373 -30.0342 -30.0342 -30.0339 -30.0339 -29.9752 -29.9752 -29.9750 -29.9750 -29.8160 -29.8160 -29.8155 -29.8155 -29.8121 -29.8121 -29.8117 -29.8117 -29.7816 -29.7816 -29.7812 -29.7812 -29.7501 -29.7501 -29.7497 -29.7497 -19.1764 -19.1764 -19.1313 -19.1313 -19.0899 -19.0899 -19.0428 -19.0428 -9.5742 -9.5742 -9.5366 -9.5366 -9.4905 -9.4905 -9.3435 -9.3435 -9.3417 -9.3417 -9.2098 -9.2098 -9.1709 -9.1709 -9.1149 -9.1149 -3.2153 -3.2153 -3.2152 -3.2152 -3.2147 -3.2147 -3.2147 -3.2147 -3.1697 -3.1697 -3.1692 -3.1692 -3.1690 -3.1690 -3.1685 -3.1685 -3.1246 -3.1246 -3.1243 -3.1243 -3.1231 -3.1231 -3.1228 -3.1228 -0.9840 -0.9840 -0.9838 -0.9838 -0.9835 -0.9835 -0.9832 -0.9832 -0.9542 -0.9542 -0.9528 -0.9528 -0.9524 -0.9524 -0.9510 -0.9510 -0.9133 -0.9133 -0.9116 -0.9116 -0.9079 -0.9079 -0.9060 -0.9060 -0.8865 -0.8865 -0.8851 -0.8851 -0.8815 -0.8815 -0.8800 -0.8800 15.5593 15.5593 16.7761 16.7761 19.2347 19.2347 19.2938 19.2938 20.3604 20.3604 20.7189 20.7189 21.1850 21.1850 21.4303 21.4303 21.4865 21.4865 21.9013 21.9013 22.0958 22.0958 22.1359 22.1359 22.3114 22.3114 22.5091 22.5091 22.7012 22.7012 22.8271 22.8271 22.9123 22.9123 23.2155 23.2155 23.2766 23.2766 23.2917 23.2917 23.3121 23.3121 23.3448 23.3448 23.4388 23.4388 23.5294 23.5294 23.5841 23.5841 23.6755 23.6755 23.9368 23.9368 24.0305 24.0305 24.2620 24.2620 24.3528 24.3528 24.4758 24.4758 24.9321 24.9321 25.0899 25.0899 25.1580 25.1580 25.2445 25.2445 25.3741 25.3741 25.4203 25.4203 25.4584 25.4584 25.6129 25.6129 25.6551 25.6551 25.7192 25.7192 25.8528 25.8528 25.9868 25.9868 26.1337 26.1337 26.4102 26.4102 26.8067 26.8067 26.9086 26.9086 26.9804 26.9804 27.3892 27.3892 27.8035 27.8035 27.9880 27.9880 28.0538 28.0538 28.2489 28.2489 28.7689 28.7689 28.9019 28.9019 29.2577 29.2577 29.4350 29.4350 29.6913 29.6913 30.2403 30.2403 30.8988 30.8988 31.4156 31.4156 31.7066 31.7066 32.4828 32.4828 32.8543 32.8543 33.6124 33.6124 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0480 0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 11916 PWs) bands (ev): -65.9500 -65.9500 -65.9497 -65.9497 -65.9049 -65.9049 -65.9046 -65.9046 -65.8936 -65.8936 -65.8933 -65.8933 -47.6996 -47.6996 -47.6919 -47.6919 -47.6643 -47.6643 -47.6565 -47.6565 -31.6673 -31.6673 -31.6669 -31.6669 -31.6345 -31.6345 -31.6342 -31.6342 -31.5375 -31.5375 -31.5373 -31.5373 -30.0343 -30.0343 -30.0339 -30.0339 -29.9752 -29.9752 -29.9750 -29.9750 -29.8160 -29.8160 -29.8156 -29.8156 -29.8122 -29.8122 -29.8118 -29.8118 -29.7815 -29.7815 -29.7812 -29.7812 -29.7500 -29.7500 -29.7498 -29.7498 -19.1686 -19.1686 -19.1482 -19.1482 -19.0725 -19.0725 -19.0511 -19.0511 -9.5739 -9.5739 -9.5406 -9.5406 -9.4683 -9.4683 -9.4054 -9.4054 -9.2889 -9.2889 -9.2153 -9.2153 -9.1713 -9.1713 -9.1183 -9.1183 -3.2153 -3.2153 -3.2152 -3.2152 -3.2147 -3.2147 -3.2147 -3.2147 -3.1697 -3.1697 -3.1694 -3.1694 -3.1688 -3.1688 -3.1686 -3.1686 -3.1246 -3.1246 -3.1244 -3.1244 -3.1230 -3.1230 -3.1229 -3.1229 -0.9839 -0.9839 -0.9838 -0.9838 -0.9834 -0.9834 -0.9833 -0.9833 -0.9540 -0.9540 -0.9534 -0.9534 -0.9518 -0.9518 -0.9512 -0.9512 -0.9129 -0.9129 -0.9121 -0.9121 -0.9073 -0.9073 -0.9064 -0.9064 -0.8862 -0.8862 -0.8856 -0.8856 -0.8810 -0.8810 -0.8803 -0.8803 15.7942 15.7942 16.3738 16.3738 19.4155 19.4155 19.6672 19.6672 20.1788 20.1788 20.8091 20.8091 20.9277 20.9277 21.3400 21.3400 21.3470 21.3470 21.7618 21.7618 22.0576 22.0576 22.1167 22.1167 22.5695 22.5695 22.5983 22.5983 22.6832 22.6832 22.9406 22.9406 22.9910 22.9910 23.0791 23.0791 23.1980 23.1980 23.2514 23.2514 23.2949 23.2949 23.3629 23.3629 23.5873 23.5873 23.6650 23.6650 23.7724 23.7724 23.8203 23.8203 23.9141 23.9141 24.0967 24.0967 24.1594 24.1594 24.2493 24.2493 24.3528 24.3528 24.6373 24.6373 25.0010 25.0010 25.0675 25.0675 25.3240 25.3240 25.3710 25.3710 25.4399 25.4399 25.5032 25.5032 25.6656 25.6656 25.7080 25.7080 25.7650 25.7650 25.8054 25.8054 26.0716 26.0716 26.0935 26.0935 26.5015 26.5015 26.6589 26.6589 26.7207 26.7207 26.7580 26.7580 27.4149 27.4149 27.7967 27.7967 27.9713 27.9713 28.2039 28.2039 28.4080 28.4080 28.5581 28.5581 28.8444 28.8444 29.0710 29.0710 29.3994 29.3994 29.8051 29.8051 30.5248 30.5248 30.6688 30.6688 31.5646 31.5646 32.1995 32.1995 33.1948 33.1948 33.4952 33.4952 33.5447 33.5447 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8290 0.8290 0.4927 0.4927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11902 PWs) bands (ev): -65.9387 -65.9387 -65.9386 -65.9386 -65.9163 -65.9163 -65.9156 -65.9156 -65.8933 -65.8933 -65.8928 -65.8928 -47.6947 -47.6947 -47.6789 -47.6789 -47.6773 -47.6773 -47.6614 -47.6614 -31.6613 -31.6613 -31.6608 -31.6608 -31.6096 -31.6096 -31.6091 -31.6091 -31.5613 -31.5613 -31.5609 -31.5609 -30.0226 -30.0226 -30.0220 -30.0220 -29.9388 -29.9388 -29.9385 -29.9385 -29.8585 -29.8585 -29.8579 -29.8579 -29.8071 -29.8071 -29.8062 -29.8062 -29.7902 -29.7902 -29.7897 -29.7897 -29.7615 -29.7615 -29.7612 -29.7612 -19.1548 -19.1548 -19.1119 -19.1119 -19.1096 -19.1096 -19.0658 -19.0658 -9.5772 -9.5772 -9.5102 -9.5102 -9.4656 -9.4656 -9.3843 -9.3843 -9.3431 -9.3431 -9.2203 -9.2203 -9.1844 -9.1844 -9.0992 -9.0992 -3.2152 -3.2152 -3.2151 -3.2151 -3.2148 -3.2148 -3.2148 -3.2148 -3.1697 -3.1697 -3.1694 -3.1694 -3.1689 -3.1689 -3.1687 -3.1687 -3.1245 -3.1245 -3.1244 -3.1244 -3.1230 -3.1230 -3.1229 -3.1229 -0.9838 -0.9838 -0.9836 -0.9836 -0.9835 -0.9835 -0.9832 -0.9832 -0.9539 -0.9539 -0.9532 -0.9532 -0.9523 -0.9523 -0.9515 -0.9515 -0.9129 -0.9129 -0.9120 -0.9120 -0.9074 -0.9074 -0.9064 -0.9064 -0.8862 -0.8862 -0.8855 -0.8855 -0.8811 -0.8811 -0.8804 -0.8804 16.1416 16.1416 17.1020 17.1020 18.8778 18.8778 19.6390 19.6390 20.1720 20.1720 20.4835 20.4835 21.2290 21.2290 21.3521 21.3521 21.5601 21.5601 21.8411 21.8411 22.0905 22.0905 22.2930 22.2930 22.4933 22.4933 22.6238 22.6238 22.7579 22.7579 22.7822 22.7822 22.8800 22.8800 23.1823 23.1823 23.2120 23.2120 23.2801 23.2801 23.3046 23.3046 23.3907 23.3907 23.5031 23.5031 23.5709 23.5709 23.6539 23.6539 23.7179 23.7179 23.7885 23.7885 23.8882 23.8882 23.9548 23.9548 24.1443 24.1443 24.3922 24.3922 24.6088 24.6088 24.9756 24.9756 25.0475 25.0475 25.1333 25.1333 25.2659 25.2659 25.3191 25.3191 25.3636 25.3636 25.4027 25.4027 25.6310 25.6310 25.7333 25.7333 26.0699 26.0699 26.1124 26.1124 26.1441 26.1441 26.2286 26.2286 26.7228 26.7228 26.8329 26.8329 26.9334 26.9334 27.1054 27.1054 27.2588 27.2588 27.3717 27.3717 28.0747 28.0747 28.1794 28.1794 28.6431 28.6431 29.1106 29.1106 29.2640 29.2640 29.3739 29.3739 29.6679 29.6679 30.0798 30.0798 30.9313 30.9313 31.3099 31.3099 32.3618 32.3618 32.8700 32.8700 33.1954 33.1954 33.8365 33.8365 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8455 0.8455 0.1946 0.1946 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 11893 PWs) bands (ev): -65.9384 -65.9384 -65.9382 -65.9382 -65.9159 -65.9159 -65.9159 -65.9159 -65.8933 -65.8933 -65.8930 -65.8930 -47.6925 -47.6925 -47.6865 -47.6865 -47.6697 -47.6697 -47.6636 -47.6636 -31.6614 -31.6614 -31.6609 -31.6609 -31.6094 -31.6094 -31.6092 -31.6092 -31.5611 -31.5611 -31.5608 -31.5608 -30.0226 -30.0226 -30.0221 -30.0221 -29.9387 -29.9387 -29.9385 -29.9385 -29.8584 -29.8584 -29.8579 -29.8579 -29.8069 -29.8069 -29.8063 -29.8063 -29.7900 -29.7900 -29.7896 -29.7896 -29.7615 -29.7615 -29.7612 -29.7612 -19.1489 -19.1489 -19.1328 -19.1328 -19.0884 -19.0884 -19.0719 -19.0719 -9.5790 -9.5790 -9.5123 -9.5123 -9.4545 -9.4545 -9.3933 -9.3933 -9.3356 -9.3356 -9.2338 -9.2338 -9.1767 -9.1767 -9.0992 -9.0992 -3.2151 -3.2151 -3.2151 -3.2151 -3.2148 -3.2148 -3.2148 -3.2148 -3.1696 -3.1696 -3.1695 -3.1695 -3.1689 -3.1689 -3.1687 -3.1687 -3.1245 -3.1245 -3.1244 -3.1244 -3.1230 -3.1230 -3.1229 -3.1229 -0.9838 -0.9838 -0.9836 -0.9836 -0.9834 -0.9834 -0.9832 -0.9832 -0.9538 -0.9538 -0.9534 -0.9534 -0.9520 -0.9520 -0.9516 -0.9516 -0.9127 -0.9127 -0.9122 -0.9122 -0.9072 -0.9072 -0.9066 -0.9066 -0.8860 -0.8860 -0.8857 -0.8857 -0.8809 -0.8809 -0.8806 -0.8806 16.3275 16.3275 16.7871 16.7871 19.1376 19.1376 19.7362 19.7362 20.1610 20.1610 20.6528 20.6528 20.9784 20.9784 21.2082 21.2082 21.6357 21.6357 21.7647 21.7647 21.9104 21.9104 22.1261 22.1261 22.4776 22.4776 22.5988 22.5988 22.7740 22.7740 22.9447 22.9447 23.0034 23.0034 23.1366 23.1366 23.2524 23.2524 23.2908 23.2908 23.3423 23.3423 23.3980 23.3980 23.5075 23.5075 23.5778 23.5778 23.7217 23.7217 23.7556 23.7556 23.8146 23.8146 23.8407 23.8407 23.8758 23.8758 23.9908 23.9908 24.2878 24.2878 24.4927 24.4927 24.8324 24.8324 25.0911 25.0911 25.2094 25.2094 25.2606 25.2606 25.3531 25.3531 25.5474 25.5474 25.6256 25.6256 25.7226 25.7226 25.8463 25.8463 25.9594 25.9594 26.0442 26.0442 26.2012 26.2012 26.2929 26.2929 26.4486 26.4486 26.6922 26.6922 26.8878 26.8878 27.2963 27.2963 27.4513 27.4513 27.6415 27.6415 28.0555 28.0555 28.3569 28.3569 28.4775 28.4775 28.8292 28.8292 29.0795 29.0795 29.2171 29.2171 29.4059 29.4059 30.3419 30.3419 30.7869 30.7869 31.6028 31.6028 32.3178 32.3178 33.4714 33.4714 33.7711 33.7711 34.0042 34.0042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9732 0.9732 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11862 PWs) bands (ev): -65.9272 -65.9272 -65.9272 -65.9272 -65.9271 -65.9271 -65.9267 -65.9267 -65.8925 -65.8925 -65.8925 -65.8925 -47.6868 -47.6868 -47.6868 -47.6868 -47.6694 -47.6694 -47.6694 -47.6694 -31.6589 -31.6589 -31.6582 -31.6582 -31.5890 -31.5890 -31.5881 -31.5881 -31.5824 -31.5824 -31.5809 -31.5809 -30.0177 -30.0177 -30.0169 -30.0169 -29.9172 -29.9172 -29.9166 -29.9166 -29.8840 -29.8840 -29.8825 -29.8825 -29.8019 -29.8019 -29.8005 -29.8005 -29.7840 -29.7840 -29.7834 -29.7834 -29.7775 -29.7775 -29.7768 -29.7768 -19.1337 -19.1337 -19.1326 -19.1326 -19.0888 -19.0888 -19.0875 -19.0875 -9.5854 -9.5854 -9.5016 -9.5016 -9.4280 -9.4280 -9.3905 -9.3905 -9.3736 -9.3736 -9.2169 -9.2169 -9.1997 -9.1997 -9.0894 -9.0894 -3.2151 -3.2151 -3.2151 -3.2151 -3.2149 -3.2149 -3.2149 -3.2149 -3.1696 -3.1696 -3.1695 -3.1695 -3.1688 -3.1688 -3.1688 -3.1688 -3.1245 -3.1245 -3.1244 -3.1244 -3.1230 -3.1230 -3.1229 -3.1229 -0.9838 -0.9838 -0.9835 -0.9835 -0.9835 -0.9835 -0.9832 -0.9832 -0.9536 -0.9536 -0.9535 -0.9535 -0.9520 -0.9520 -0.9519 -0.9519 -0.9126 -0.9126 -0.9123 -0.9123 -0.9070 -0.9070 -0.9068 -0.9068 -0.8859 -0.8859 -0.8858 -0.8858 -0.8808 -0.8808 -0.8808 -0.8808 16.3272 16.3272 17.1866 17.1866 19.4034 19.4034 19.5569 19.5569 19.8535 19.8535 20.5973 20.5973 20.7471 20.7471 21.2913 21.2913 21.3475 21.3475 21.8389 21.8389 22.4326 22.4326 22.4971 22.4971 22.5360 22.5360 22.5384 22.5384 22.6357 22.6357 22.6559 22.6559 23.0086 23.0086 23.1192 23.1192 23.2896 23.2896 23.2943 23.2943 23.3221 23.3221 23.3319 23.3319 23.5157 23.5157 23.5252 23.5252 23.6330 23.6330 23.7037 23.7037 23.8573 23.8573 23.9019 23.9019 23.9311 23.9311 24.2900 24.2900 24.4556 24.4556 24.4632 24.4632 24.7574 24.7574 25.0736 25.0736 25.0749 25.0749 25.2473 25.2473 25.2521 25.2521 25.2985 25.2985 25.3624 25.3624 25.8233 25.8233 25.9525 25.9525 25.9566 25.9566 26.1235 26.1235 26.1592 26.1592 26.3053 26.3053 26.4191 26.4191 26.6408 26.6408 26.6640 26.6640 26.9948 26.9948 27.1299 27.1299 27.5061 27.5061 27.5248 27.5248 28.6410 28.6410 28.6588 28.6588 29.0090 29.0090 29.1592 29.1592 29.2282 29.2282 29.3303 29.3303 30.1073 30.1073 31.4928 31.4928 32.2508 32.2508 32.7136 32.7136 33.0930 33.0930 33.2356 33.2356 34.4290 34.4296 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0966 0.0966 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 11868 PWs) bands (ev): -65.9272 -65.9272 -65.9272 -65.9272 -65.9271 -65.9271 -65.9267 -65.9267 -65.8926 -65.8926 -65.8926 -65.8926 -47.6868 -47.6868 -47.6868 -47.6868 -47.6694 -47.6694 -47.6693 -47.6693 -31.6589 -31.6589 -31.6582 -31.6582 -31.5890 -31.5890 -31.5881 -31.5881 -31.5824 -31.5824 -31.5809 -31.5809 -30.0177 -30.0177 -30.0169 -30.0169 -29.9172 -29.9172 -29.9167 -29.9167 -29.8841 -29.8841 -29.8826 -29.8826 -29.8018 -29.8018 -29.8004 -29.8004 -29.7840 -29.7840 -29.7834 -29.7834 -29.7776 -29.7776 -29.7769 -29.7769 -19.1337 -19.1337 -19.1325 -19.1325 -19.0888 -19.0888 -19.0876 -19.0876 -9.5891 -9.5891 -9.4956 -9.4956 -9.4272 -9.4272 -9.3875 -9.3875 -9.3750 -9.3750 -9.2238 -9.2238 -9.2006 -9.2006 -9.0864 -9.0864 -3.2151 -3.2151 -3.2151 -3.2151 -3.2149 -3.2149 -3.2148 -3.2148 -3.1696 -3.1696 -3.1695 -3.1695 -3.1688 -3.1688 -3.1688 -3.1688 -3.1244 -3.1244 -3.1244 -3.1244 -3.1230 -3.1230 -3.1230 -3.1230 -0.9838 -0.9838 -0.9835 -0.9835 -0.9835 -0.9835 -0.9832 -0.9832 -0.9536 -0.9536 -0.9535 -0.9535 -0.9520 -0.9520 -0.9519 -0.9519 -0.9126 -0.9126 -0.9122 -0.9122 -0.9071 -0.9071 -0.9068 -0.9068 -0.8859 -0.8859 -0.8858 -0.8858 -0.8808 -0.8808 -0.8808 -0.8808 16.4919 16.4919 16.9042 16.9042 19.6603 19.6603 19.8133 19.8133 20.2534 20.2534 20.3574 20.3574 20.4240 20.4240 21.3120 21.3120 21.3736 21.3736 21.4333 21.4333 22.0984 22.0984 22.1046 22.1046 22.4954 22.4954 22.5345 22.5345 22.9872 22.9872 23.0100 23.0100 23.0388 23.0388 23.2482 23.2482 23.2597 23.2597 23.2628 23.2628 23.4106 23.4106 23.4321 23.4321 23.4348 23.4348 23.4928 23.4928 23.5667 23.5667 23.5985 23.5985 23.9481 23.9481 23.9520 23.9520 24.0134 24.0134 24.0456 24.0456 24.0711 24.0711 24.5155 24.5155 24.9571 24.9571 24.9948 24.9948 25.0117 25.0117 25.1646 25.1646 25.1768 25.1768 25.5708 25.5708 25.6819 25.6819 25.7842 25.7842 25.9517 25.9517 26.0381 26.0381 26.1674 26.1674 26.2319 26.2319 26.2376 26.2376 26.2890 26.2890 26.5360 26.5360 26.6166 26.6166 27.4579 27.4579 27.4965 27.4965 27.5978 27.5978 27.8564 27.8564 28.3072 28.3072 28.5146 28.5146 28.6614 28.6614 28.7591 28.7591 29.1193 29.1193 29.3435 29.3435 30.2927 30.2927 30.7729 30.7729 32.8536 32.8536 33.4114 33.4114 33.5326 33.5326 34.2448 34.2448 34.2676 34.2676 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9827 0.9827 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 26.0931 ev ! total energy = -3884.98855136 Ry Harris-Foulkes estimate = -3884.98855136 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1439.91431517 Ry hartree contribution = 922.72068747 Ry xc contribution = -356.96951154 Ry ewald contribution = -3010.82451124 Ry smearing contrib. (-TS) = -0.00090087 Ry convergence has been achieved in 11 iterations Writing output data file Co3SiW2.save init_run : 12.52s CPU 8.00s WALL ( 1 calls) electrons : 395.25s CPU 293.93s WALL ( 1 calls) Called by init_run: wfcinit : 10.57s CPU 6.57s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 318.91s CPU 252.03s WALL ( 11 calls) sum_band : 63.88s CPU 33.09s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.08s WALL ( 12 calls) newd : 13.09s CPU 9.26s WALL ( 12 calls) mix_rho : 0.16s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.31s WALL ( 322 calls) cegterg : 307.40s CPU 246.07s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.74s CPU 0.89s WALL ( 154 calls) addusdens : 0.54s CPU 0.34s WALL ( 11 calls) Called by *egterg: h_psi : 212.07s CPU 148.00s WALL ( 662 calls) s_psi : 8.03s CPU 7.95s WALL ( 662 calls) g_psi : 0.19s CPU 0.16s WALL ( 494 calls) cdiaghg : 65.65s CPU 65.86s WALL ( 648 calls) cegterg:over : 12.39s CPU 12.36s WALL ( 494 calls) cegterg:upda : 7.36s CPU 7.42s WALL ( 494 calls) cegterg:last : 4.36s CPU 4.36s WALL ( 168 calls) cdiaghg:chol : 3.61s CPU 3.70s WALL ( 648 calls) cdiaghg:inve : 2.97s CPU 2.93s WALL ( 648 calls) cdiaghg:para : 5.96s CPU 6.00s WALL ( 1296 calls) Called by h_psi: h_psi:vloc : 176.04s CPU 114.05s WALL ( 662 calls) h_psi:vnl : 35.56s CPU 33.64s WALL ( 662 calls) add_vuspsi : 19.59s CPU 19.26s WALL ( 662 calls) General routines calbec : 28.16s CPU 20.59s WALL ( 816 calls) fft : 0.50s CPU 0.28s WALL ( 224 calls) fftw : 216.39s CPU 133.70s WALL ( 543108 calls) Parallel routines fft_scatter : 110.27s CPU 76.40s WALL ( 543332 calls) PWSCF : 6m57.86s CPU 5m15.32s WALL This run was terminated on: 20:34:51 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=