Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:13 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 62 51 14 3900 2938 428 Max 63 52 15 3909 2962 435 Sum 2233 1867 511 140519 106147 15483 bravais-lattice index = 14 lattice parameter (alat) = 9.1822 a.u. unit-cell volume = 1097.5050 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 386.0000 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)= 9.182179 celldm(2)= 1.000000 celldm(3)= 1.636962 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 1.636962 ) 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 0.610888 ) 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( -0.8184812 ) 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 ) ( 0.8184812 ) 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 ) ( -0.8184812 ) 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 ) ( -0.8184812 ) 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 ) ( 0.8184812 ) 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 ) ( 0.8184812 ) 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 ) ( 0.8184812 ) 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 ) ( -0.8184812 ) 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 ) ( 0.8184812 ) 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 ) ( 0.8184812 ) 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 ) ( -0.8184812 ) 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 ) ( -0.8184812 ) 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 0.2036292), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2036292), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2036292), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2036292), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2036292), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2036292), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2036292), 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: 140519 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 106147 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.50 Mb ( 774, 212) NL pseudopotentials 1.94 Mb ( 387, 328) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3906) G-vector shells 0.01 Mb ( 1874) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.02 Mb ( 774, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 2.12 Mb ( 328, 2, 212) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 175.99399, renormalised to 176.00000 Starting wfc are 200 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 5.7 secs per-process dynamical memory: 72.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 31.5 secs total energy = -2753.78885248 Ry Harris-Foulkes estimate = -2755.99094627 Ry estimated scf accuracy < 2.84899143 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.0 total cpu time spent up to now is 52.5 secs total energy = -2752.54738012 Ry Harris-Foulkes estimate = -2757.40093481 Ry estimated scf accuracy < 15.36374388 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.4 total cpu time spent up to now is 70.8 secs total energy = -2753.19551318 Ry Harris-Foulkes estimate = -2755.93320148 Ry estimated scf accuracy < 26.45327433 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.1 total cpu time spent up to now is 86.1 secs total energy = -2754.82287464 Ry Harris-Foulkes estimate = -2755.56958471 Ry estimated scf accuracy < 7.39158408 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.4 total cpu time spent up to now is 99.2 secs total energy = -2755.07413183 Ry Harris-Foulkes estimate = -2755.12186825 Ry estimated scf accuracy < 0.77007956 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 111.9 secs total energy = -2755.07587073 Ry Harris-Foulkes estimate = -2755.08892059 Ry estimated scf accuracy < 0.22499864 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 124.6 secs total energy = -2755.07834367 Ry Harris-Foulkes estimate = -2755.08035911 Ry estimated scf accuracy < 0.02664240 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.5 total cpu time spent up to now is 137.8 secs total energy = -2755.07898930 Ry Harris-Foulkes estimate = -2755.07915352 Ry estimated scf accuracy < 0.00153041 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-07, avg # of iterations = 3.7 total cpu time spent up to now is 153.8 secs total energy = -2755.07910682 Ry Harris-Foulkes estimate = -2755.07911769 Ry estimated scf accuracy < 0.00008265 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 2.9 total cpu time spent up to now is 170.0 secs total energy = -2755.07911619 Ry Harris-Foulkes estimate = -2755.07911667 Ry estimated scf accuracy < 0.00000332 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 2.6 total cpu time spent up to now is 185.3 secs total energy = -2755.07911650 Ry Harris-Foulkes estimate = -2755.07911652 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 3.3 total cpu time spent up to now is 203.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13249 PWs) bands (ev): -78.6855 -78.6855 -78.6782 -78.6782 -78.6053 -78.6053 -78.5994 -78.5994 -78.5600 -78.5600 -78.5600 -78.5600 -78.5583 -78.5583 -78.5583 -78.5583 -61.9184 -61.9184 -61.9171 -61.9171 -61.9145 -61.9145 -61.9131 -61.9131 -44.3759 -44.3759 -44.3665 -44.3665 -44.3224 -44.3224 -44.3203 -44.3203 -44.2890 -44.2890 -44.2881 -44.2881 -44.1934 -44.1934 -44.1781 -44.1781 -42.7305 -42.7305 -42.7243 -42.7243 -42.7048 -42.7048 -42.6625 -42.6625 -42.6078 -42.6078 -42.5984 -42.5984 -42.5813 -42.5813 -42.5360 -42.5360 -42.5318 -42.5318 -42.4704 -42.4704 -42.4561 -42.4561 -42.4341 -42.4341 -42.3827 -42.3827 -42.3790 -42.3790 -42.3579 -42.3579 -42.3528 -42.3528 -28.8807 -28.8807 -28.8761 -28.8761 -28.8665 -28.8665 -28.8611 -28.8611 -28.5947 -28.5947 -28.5937 -28.5937 -28.5929 -28.5929 -28.5853 -28.5853 -28.5816 -28.5816 -28.5733 -28.5733 -28.5728 -28.5728 -28.5711 -28.5711 5.2599 5.2599 7.3368 7.3368 7.8451 7.8451 8.9556 8.9556 9.4580 9.4580 9.5149 9.5149 10.0535 10.0535 10.0684 10.0684 10.1281 10.1281 10.1655 10.1655 10.1889 10.1889 10.3250 10.3250 10.3414 10.3414 10.3496 10.3496 10.6724 10.6724 10.7191 10.7191 11.1117 11.1117 11.1577 11.1577 11.2125 11.2125 11.2279 11.2279 11.3795 11.3795 11.3968 11.3968 11.4123 11.4123 11.5624 11.5624 11.6547 11.6547 11.6706 11.6706 12.5087 12.5087 12.7076 12.7076 12.7648 12.7648 12.7886 12.7886 12.7979 12.7979 12.8111 12.8111 12.8294 12.8294 12.8358 12.8358 12.8874 12.8874 12.8937 12.8937 12.9053 12.9053 13.1891 13.1891 13.2437 13.2437 13.4916 13.4916 13.5193 13.5193 13.9726 13.9726 13.9777 13.9777 14.1446 14.1446 14.3795 14.3795 14.7351 14.7351 14.7421 14.7421 14.7570 14.7570 15.0015 15.0015 15.0363 15.0363 15.8057 15.8057 15.8502 15.8502 17.4441 17.4441 17.4779 17.4779 17.8213 17.8213 17.8434 17.8434 17.8933 17.8933 18.1117 18.1117 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 0.9992 0.9992 0.9987 0.9987 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13213 PWs) bands (ev): -78.6833 -78.6833 -78.6800 -78.6800 -78.6032 -78.6032 -78.6009 -78.6009 -78.5588 -78.5588 -78.5588 -78.5588 -78.5587 -78.5587 -78.5587 -78.5587 -61.9181 -61.9181 -61.9175 -61.9175 -61.9140 -61.9140 -61.9134 -61.9134 -44.3734 -44.3734 -44.3688 -44.3688 -44.3218 -44.3218 -44.3211 -44.3211 -44.2888 -44.2888 -44.2881 -44.2881 -44.1893 -44.1893 -44.1818 -44.1818 -42.7285 -42.7285 -42.7256 -42.7256 -42.6968 -42.6968 -42.6768 -42.6768 -42.5976 -42.5976 -42.5898 -42.5898 -42.5855 -42.5855 -42.5660 -42.5660 -42.5018 -42.5018 -42.4787 -42.4787 -42.4505 -42.4505 -42.4397 -42.4397 -42.3817 -42.3817 -42.3800 -42.3800 -42.3563 -42.3563 -42.3539 -42.3539 -28.8798 -28.8798 -28.8775 -28.8775 -28.8647 -28.8647 -28.8622 -28.8622 -28.5942 -28.5942 -28.5934 -28.5934 -28.5924 -28.5924 -28.5887 -28.5887 -28.5781 -28.5781 -28.5747 -28.5747 -28.5724 -28.5724 -28.5715 -28.5715 5.5363 5.5363 6.3350 6.3350 8.7829 8.7829 8.9589 8.9589 9.5057 9.5057 9.7654 9.7654 9.9797 9.9797 10.1066 10.1066 10.1209 10.1209 10.1462 10.1462 10.2089 10.2089 10.2136 10.2136 10.3420 10.3420 10.3663 10.3663 10.5581 10.5581 10.6111 10.6111 10.9189 10.9189 10.9202 10.9202 11.0116 11.0116 11.0162 11.0162 11.6799 11.6799 11.7764 11.7764 11.8401 11.8401 11.8817 11.8817 12.0282 12.0282 12.0537 12.0537 12.2737 12.2737 12.5839 12.5839 12.5868 12.5868 12.7307 12.7307 12.7550 12.7550 12.8012 12.8012 12.8178 12.8178 12.8342 12.8342 12.8687 12.8687 12.8888 12.8888 12.8897 12.8897 12.9521 12.9521 13.1904 13.1904 13.2297 13.2297 13.3208 13.3208 13.3232 13.3232 13.9765 13.9765 13.9771 13.9771 14.5192 14.5192 14.6325 14.6325 14.6708 14.6708 14.6768 14.6768 14.7206 14.7206 14.7301 14.7301 16.4202 16.4202 16.4588 16.4588 17.0652 17.0652 17.1012 17.1012 18.0536 18.0536 18.1040 18.1040 18.5768 18.5768 18.5965 18.5965 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 0.9998 0.9998 0.9991 0.9991 0.9990 0.9990 0.9113 0.9113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13239 PWs) bands (ev): -78.6846 -78.6846 -78.6782 -78.6782 -78.6030 -78.6030 -78.5976 -78.5976 -78.5619 -78.5619 -78.5613 -78.5613 -78.5593 -78.5593 -78.5585 -78.5585 -61.9182 -61.9182 -61.9168 -61.9168 -61.9147 -61.9147 -61.9134 -61.9134 -44.3780 -44.3780 -44.3654 -44.3654 -44.3159 -44.3159 -44.3155 -44.3155 -44.2864 -44.2864 -44.2841 -44.2841 -44.1993 -44.1993 -44.1842 -44.1842 -42.7360 -42.7360 -42.7194 -42.7194 -42.6926 -42.6926 -42.6617 -42.6617 -42.6079 -42.6079 -42.5949 -42.5949 -42.5799 -42.5799 -42.5363 -42.5363 -42.5317 -42.5317 -42.4782 -42.4782 -42.4511 -42.4511 -42.4347 -42.4347 -42.3881 -42.3881 -42.3843 -42.3843 -42.3614 -42.3614 -42.3576 -42.3576 -28.8799 -28.8799 -28.8752 -28.8752 -28.8674 -28.8674 -28.8621 -28.8621 -28.5944 -28.5944 -28.5935 -28.5935 -28.5925 -28.5925 -28.5844 -28.5844 -28.5822 -28.5822 -28.5738 -28.5738 -28.5730 -28.5730 -28.5715 -28.5715 5.5081 5.5081 7.5762 7.5762 8.0319 8.0319 9.0504 9.0504 9.5058 9.5058 9.5533 9.5533 9.9822 9.9822 9.9909 9.9909 10.1334 10.1334 10.2284 10.2284 10.2759 10.2759 10.3444 10.3444 10.4249 10.4249 10.4425 10.4425 10.6064 10.6064 10.7768 10.7768 11.0703 11.0703 11.1491 11.1491 11.1890 11.1890 11.2223 11.2223 11.2620 11.2620 11.3034 11.3034 11.4272 11.4272 11.5436 11.5436 11.6307 11.6307 11.7058 11.7058 12.1908 12.1908 12.4649 12.4649 12.5180 12.5180 12.6195 12.6195 12.7070 12.7070 12.7168 12.7168 12.7297 12.7297 12.7583 12.7583 12.7776 12.7776 12.8513 12.8513 12.9308 12.9308 13.0753 13.0753 13.2401 13.2401 13.2958 13.2958 13.3696 13.3696 13.4507 13.4507 13.4916 13.4916 13.7417 13.7417 14.0427 14.0427 14.7041 14.7041 14.7333 14.7333 14.7608 14.7608 14.9959 14.9959 15.1371 15.1371 15.4362 15.4362 15.7757 15.7757 17.7469 17.7469 17.7775 17.7775 17.8645 17.8645 18.5401 18.5401 18.6787 18.6787 19.0207 19.0207 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 0.9999 0.9999 0.9801 0.9801 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13252 PWs) bands (ev): -78.6833 -78.6833 -78.6801 -78.6801 -78.6017 -78.6017 -78.5987 -78.5987 -78.5616 -78.5616 -78.5615 -78.5615 -78.5593 -78.5593 -78.5589 -78.5589 -61.9179 -61.9179 -61.9173 -61.9173 -61.9143 -61.9143 -61.9136 -61.9136 -44.3749 -44.3749 -44.3687 -44.3687 -44.3160 -44.3160 -44.3158 -44.3158 -44.2858 -44.2858 -44.2846 -44.2846 -44.1955 -44.1955 -44.1879 -44.1879 -42.7314 -42.7314 -42.7231 -42.7231 -42.6875 -42.6875 -42.6729 -42.6729 -42.5996 -42.5996 -42.5890 -42.5890 -42.5819 -42.5819 -42.5634 -42.5634 -42.5045 -42.5045 -42.4843 -42.4843 -42.4480 -42.4480 -42.4395 -42.4395 -42.3872 -42.3872 -42.3853 -42.3853 -42.3604 -42.3604 -42.3585 -42.3585 -28.8790 -28.8790 -28.8768 -28.8768 -28.8657 -28.8657 -28.8631 -28.8631 -28.5942 -28.5942 -28.5935 -28.5935 -28.5915 -28.5915 -28.5880 -28.5880 -28.5785 -28.5785 -28.5751 -28.5751 -28.5725 -28.5725 -28.5718 -28.5718 5.7814 5.7814 6.5717 6.5717 8.9410 8.9410 9.0583 9.0583 9.5354 9.5354 9.8082 9.8082 9.9375 9.9375 10.0810 10.0810 10.1650 10.1650 10.1802 10.1802 10.2243 10.2243 10.2918 10.2918 10.3565 10.3565 10.4434 10.4434 10.5286 10.5286 10.6777 10.6777 10.8843 10.8843 10.9609 10.9609 10.9800 10.9800 11.0377 11.0377 11.6304 11.6304 11.6588 11.6588 11.7735 11.7735 11.8080 11.8080 11.9104 11.9104 12.0049 12.0049 12.0492 12.0492 12.3143 12.3143 12.4231 12.4231 12.4976 12.4976 12.6385 12.6385 12.6588 12.6588 12.7100 12.7100 12.7363 12.7363 12.7671 12.7671 12.8167 12.8167 12.8551 12.8551 12.8747 12.8747 13.2208 13.2208 13.2861 13.2861 13.2940 13.2940 13.4893 13.4893 13.5204 13.5204 13.5674 13.5674 13.6195 13.6195 14.0221 14.0221 14.4739 14.4739 14.7261 14.7261 14.7644 14.7644 14.9175 14.9175 16.3940 16.3940 16.8064 16.8064 17.6471 17.6471 17.7760 17.7760 18.2797 18.2797 18.8427 18.8427 18.9028 18.9028 19.0264 19.0264 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13258 PWs) bands (ev): -78.6842 -78.6842 -78.6780 -78.6780 -78.5969 -78.5969 -78.5928 -78.5928 -78.5684 -78.5684 -78.5667 -78.5667 -78.5599 -78.5599 -78.5588 -78.5588 -61.9176 -61.9176 -61.9162 -61.9162 -61.9153 -61.9153 -61.9140 -61.9140 -44.3810 -44.3810 -44.3636 -44.3636 -44.3074 -44.3074 -44.3063 -44.3063 -44.2763 -44.2763 -44.2696 -44.2696 -44.2145 -44.2145 -44.2010 -44.2010 -42.7427 -42.7427 -42.7087 -42.7087 -42.6740 -42.6740 -42.6544 -42.6544 -42.6100 -42.6100 -42.5962 -42.5962 -42.5691 -42.5691 -42.5373 -42.5373 -42.5320 -42.5320 -42.4934 -42.4934 -42.4446 -42.4446 -42.4339 -42.4339 -42.4014 -42.4014 -42.3968 -42.3968 -42.3698 -42.3698 -42.3646 -42.3646 -28.8778 -28.8778 -28.8731 -28.8731 -28.8697 -28.8697 -28.8645 -28.8645 -28.5950 -28.5950 -28.5920 -28.5920 -28.5913 -28.5913 -28.5836 -28.5836 -28.5825 -28.5825 -28.5750 -28.5750 -28.5740 -28.5740 -28.5715 -28.5715 6.2305 6.2305 8.2215 8.2215 8.5473 8.5473 8.7390 8.7390 9.4180 9.4180 9.5807 9.5807 9.7750 9.7750 9.8781 9.8781 10.1881 10.1881 10.2975 10.2975 10.5328 10.5328 10.5481 10.5481 10.5767 10.5767 10.5951 10.5951 10.7111 10.7111 10.9175 10.9175 10.9600 10.9600 10.9642 10.9642 11.1210 11.1210 11.1474 11.1474 11.2107 11.2107 11.2552 11.2552 11.4354 11.4354 11.5719 11.5719 11.6937 11.6937 11.7119 11.7119 11.7974 11.7974 11.8392 11.8392 11.9403 11.9403 12.0917 12.0917 12.1813 12.1813 12.3224 12.3224 12.3864 12.3864 12.4208 12.4208 12.6592 12.6592 12.7150 12.7150 12.8303 12.8303 12.9176 12.9176 12.9423 12.9423 12.9730 12.9730 13.0429 13.0429 13.1293 13.1293 13.3044 13.3044 13.5305 13.5305 13.6368 13.6368 13.9580 13.9580 14.3651 14.3651 14.7822 14.7822 14.9174 14.9174 15.0159 15.0159 16.1551 16.1551 16.5348 16.5348 17.5808 17.5808 18.1703 18.1703 19.0122 19.0122 19.4624 19.4625 20.1696 20.1696 20.3866 20.3867 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 0.9924 0.9924 0.9548 0.9548 0.6883 0.6883 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13256 PWs) bands (ev): -78.6828 -78.6828 -78.6796 -78.6796 -78.5959 -78.5959 -78.5938 -78.5938 -78.5680 -78.5680 -78.5671 -78.5671 -78.5592 -78.5592 -78.5592 -78.5592 -61.9173 -61.9173 -61.9168 -61.9168 -61.9148 -61.9148 -61.9142 -61.9142 -44.3771 -44.3771 -44.3684 -44.3684 -44.3072 -44.3072 -44.3064 -44.3064 -44.2742 -44.2742 -44.2710 -44.2710 -44.2111 -44.2111 -44.2043 -44.2043 -42.7355 -42.7355 -42.7190 -42.7190 -42.6684 -42.6684 -42.6591 -42.6591 -42.6057 -42.6057 -42.5966 -42.5966 -42.5674 -42.5674 -42.5550 -42.5550 -42.5122 -42.5122 -42.4977 -42.4977 -42.4425 -42.4425 -42.4370 -42.4370 -42.4003 -42.4003 -42.3980 -42.3980 -42.3685 -42.3685 -42.3659 -42.3659 -28.8770 -28.8770 -28.8750 -28.8750 -28.8677 -28.8677 -28.8654 -28.8654 -28.5946 -28.5946 -28.5934 -28.5934 -28.5895 -28.5895 -28.5864 -28.5864 -28.5797 -28.5797 -28.5767 -28.5767 -28.5729 -28.5729 -28.5718 -28.5718 6.4932 6.4932 7.2491 7.2491 8.8318 8.8318 9.1569 9.1569 9.4860 9.4860 9.6192 9.6192 9.8501 9.8501 10.0692 10.0692 10.1725 10.1725 10.3273 10.3273 10.4107 10.4107 10.4426 10.4426 10.5608 10.5608 10.6501 10.6501 10.6846 10.6846 10.8148 10.8148 10.8964 10.8964 10.9263 10.9263 11.0849 11.0849 11.1608 11.1608 11.2721 11.2721 11.3479 11.3479 11.4344 11.4344 11.6801 11.6801 11.7038 11.7038 11.7712 11.7712 11.8134 11.8134 11.8474 11.8474 12.0865 12.0865 12.1206 12.1206 12.2809 12.2809 12.3374 12.3374 12.4179 12.4179 12.4656 12.4656 12.6120 12.6120 12.6485 12.6485 12.6619 12.6619 12.7884 12.7884 12.8053 12.8053 12.8588 12.8588 12.9981 12.9981 13.0227 13.0227 13.3107 13.3107 13.4319 13.4319 13.7390 13.7390 14.3091 14.3091 14.5742 14.5742 14.6977 14.6977 14.8097 14.8097 14.8978 14.8978 15.4625 15.4625 17.0886 17.0886 17.4111 17.4111 18.5491 18.5491 18.8775 18.8775 19.8061 19.8061 19.9657 19.9657 19.9905 19.9905 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 0.9999 0.9999 0.2585 0.2585 0.0543 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13292 PWs) bands (ev): -78.6843 -78.6843 -78.6781 -78.6781 -78.5925 -78.5925 -78.5899 -78.5899 -78.5730 -78.5730 -78.5708 -78.5708 -78.5603 -78.5603 -78.5590 -78.5590 -61.9171 -61.9171 -61.9158 -61.9158 -61.9158 -61.9158 -61.9144 -61.9144 -44.3823 -44.3823 -44.3630 -44.3630 -44.3038 -44.3038 -44.3037 -44.3037 -44.2654 -44.2654 -44.2561 -44.2561 -44.2256 -44.2256 -44.2158 -44.2158 -42.7452 -42.7452 -42.7031 -42.7031 -42.6688 -42.6688 -42.6419 -42.6419 -42.6100 -42.6100 -42.6063 -42.6063 -42.5509 -42.5509 -42.5463 -42.5463 -42.5324 -42.5324 -42.5014 -42.5014 -42.4439 -42.4439 -42.4278 -42.4278 -42.4127 -42.4127 -42.4033 -42.4033 -42.3750 -42.3750 -42.3668 -42.3668 -28.8761 -28.8761 -28.8716 -28.8716 -28.8714 -28.8714 -28.8664 -28.8664 -28.5954 -28.5954 -28.5914 -28.5914 -28.5902 -28.5902 -28.5845 -28.5845 -28.5815 -28.5815 -28.5756 -28.5756 -28.5753 -28.5753 -28.5712 -28.5712 7.2039 7.2039 7.5364 7.5364 9.1285 9.1285 9.1453 9.1453 9.1869 9.1869 9.2883 9.2883 9.7143 9.7143 9.7217 9.7217 10.3832 10.3832 10.4449 10.4449 10.5195 10.5195 10.7091 10.7091 10.7248 10.7248 10.7303 10.7303 10.7636 10.7636 10.8753 10.8753 10.9282 10.9282 11.0739 11.0739 11.0776 11.0776 11.1294 11.1294 11.1866 11.1866 11.2358 11.2358 11.3990 11.3990 11.4849 11.4849 11.5402 11.5402 11.5453 11.5453 11.5807 11.5807 11.6210 11.6210 11.6598 11.6598 11.8822 11.8822 11.9623 11.9623 12.0569 12.0569 12.0651 12.0651 12.1502 12.1502 12.5573 12.5573 12.7028 12.7028 12.7634 12.7634 12.8060 12.8060 12.8390 12.8390 12.8748 12.8748 12.9740 12.9740 13.0110 13.0110 13.3305 13.3305 13.4126 13.4126 13.6246 13.6246 13.7708 13.7708 14.2842 14.2842 14.7751 14.7751 14.8437 14.8437 14.8916 14.8916 16.7663 16.7663 17.2094 17.2094 17.2741 17.2741 18.3490 18.3490 19.1310 19.1310 19.6597 19.6597 20.1994 20.1994 21.7786 21.7786 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 0.9997 0.9997 0.6728 0.6728 0.1192 0.1192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13256 PWs) bands (ev): -78.6823 -78.6823 -78.6795 -78.6795 -78.5913 -78.5913 -78.5903 -78.5903 -78.5724 -78.5724 -78.5708 -78.5708 -78.5595 -78.5595 -78.5593 -78.5593 -61.9169 -61.9169 -61.9164 -61.9164 -61.9151 -61.9151 -61.9146 -61.9146 -44.3778 -44.3778 -44.3684 -44.3684 -44.3039 -44.3039 -44.3036 -44.3036 -44.2620 -44.2620 -44.2575 -44.2575 -44.2234 -44.2234 -44.2184 -44.2184 -42.7371 -42.7371 -42.7176 -42.7176 -42.6582 -42.6582 -42.6458 -42.6458 -42.6112 -42.6112 -42.6050 -42.6050 -42.5554 -42.5554 -42.5497 -42.5497 -42.5196 -42.5196 -42.5061 -42.5061 -42.4400 -42.4400 -42.4321 -42.4321 -42.4101 -42.4101 -42.4055 -42.4055 -42.3727 -42.3727 -42.3687 -42.3687 -28.8755 -28.8755 -28.8738 -28.8738 -28.8690 -28.8690 -28.8671 -28.8671 -28.5949 -28.5949 -28.5933 -28.5933 -28.5881 -28.5881 -28.5855 -28.5855 -28.5804 -28.5804 -28.5779 -28.5779 -28.5732 -28.5732 -28.5717 -28.5717 7.4490 7.4490 7.7239 7.7239 8.2155 8.2155 8.3730 8.3730 9.6776 9.6776 9.6854 9.6854 9.9956 9.9956 10.0664 10.0664 10.3410 10.3410 10.4368 10.4368 10.4591 10.4591 10.5242 10.5242 10.7127 10.7127 10.7742 10.7742 10.8354 10.8354 10.8659 10.8659 10.9402 10.9402 10.9668 10.9668 11.0311 11.0311 11.1429 11.1429 11.2397 11.2397 11.3085 11.3085 11.3136 11.3136 11.3602 11.3602 11.5578 11.5578 11.6141 11.6141 11.6252 11.6252 11.6375 11.6375 11.7986 11.7986 11.9588 11.9588 12.0018 12.0018 12.1945 12.1945 12.2010 12.2010 12.2963 12.2963 12.5203 12.5203 12.5631 12.5631 12.6067 12.6067 12.6691 12.6691 12.7513 12.7513 12.8194 12.8194 12.8959 12.8959 12.9404 12.9404 13.3232 13.3232 13.4210 13.4210 14.1027 14.1027 14.1652 14.1652 14.5110 14.5110 14.5746 14.5746 14.8052 14.8052 14.8549 14.8549 15.8334 15.8334 16.1213 16.1213 17.5831 17.5831 18.5510 18.5510 19.4503 19.4503 20.2283 20.2283 20.5176 20.5176 21.0005 21.0006 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 0.9984 0.9984 0.9605 0.9605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13253 PWs) bands (ev): -78.6842 -78.6842 -78.6781 -78.6781 -78.5992 -78.5992 -78.5942 -78.5942 -78.5663 -78.5663 -78.5651 -78.5651 -78.5592 -78.5592 -78.5590 -78.5590 -61.9177 -61.9177 -61.9164 -61.9164 -61.9151 -61.9151 -61.9138 -61.9138 -44.3803 -44.3803 -44.3640 -44.3640 -44.3101 -44.3101 -44.3070 -44.3070 -44.2801 -44.2801 -44.2744 -44.2744 -44.2103 -44.2103 -44.1959 -44.1959 -42.7412 -42.7412 -42.7123 -42.7123 -42.6759 -42.6759 -42.6586 -42.6586 -42.6109 -42.6109 -42.5905 -42.5905 -42.5771 -42.5771 -42.5356 -42.5356 -42.5317 -42.5317 -42.4896 -42.4896 -42.4451 -42.4451 -42.4355 -42.4355 -42.3970 -42.3970 -42.3930 -42.3930 -42.3669 -42.3669 -42.3646 -42.3646 -28.8784 -28.8784 -28.8738 -28.8738 -28.8690 -28.8690 -28.8638 -28.8638 -28.5951 -28.5951 -28.5923 -28.5923 -28.5915 -28.5915 -28.5834 -28.5834 -28.5828 -28.5828 -28.5749 -28.5749 -28.5736 -28.5736 -28.5714 -28.5714 5.9944 5.9944 8.0319 8.0319 8.3844 8.3844 9.1288 9.1288 9.4093 9.4093 9.5758 9.5758 9.8433 9.8433 9.8890 9.8890 9.9378 9.9378 10.2330 10.2330 10.4462 10.4462 10.4556 10.4556 10.5264 10.5264 10.6218 10.6218 10.7240 10.7240 10.8789 10.8789 10.9368 10.9368 11.0071 11.0071 11.1114 11.1114 11.1940 11.1940 11.2352 11.2352 11.2837 11.2837 11.3814 11.3814 11.5948 11.5948 11.7015 11.7015 11.7311 11.7311 11.8279 11.8279 12.0405 12.0405 12.0740 12.0740 12.3391 12.3391 12.3948 12.3948 12.4403 12.4403 12.4670 12.4670 12.5311 12.5311 12.6494 12.6494 12.6713 12.6713 12.8533 12.8533 12.9573 12.9573 12.9995 12.9995 13.0502 13.0502 13.3508 13.3508 13.3572 13.3572 13.3818 13.3818 13.4720 13.4720 13.5694 13.5694 14.1642 14.1642 14.2182 14.2182 14.3895 14.3895 14.5802 14.5802 15.9288 15.9288 15.9570 15.9570 16.2251 16.2251 18.1633 18.1633 18.2000 18.2000 18.4291 18.4291 18.9482 18.9482 19.9104 19.9104 20.1595 20.1595 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 0.9999 0.9999 0.8749 0.8749 0.2404 0.2404 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 13267 PWs) bands (ev): -78.6831 -78.6831 -78.6798 -78.6798 -78.5974 -78.5974 -78.5952 -78.5952 -78.5662 -78.5662 -78.5658 -78.5658 -78.5596 -78.5596 -78.5593 -78.5593 -61.9175 -61.9175 -61.9169 -61.9169 -61.9146 -61.9146 -61.9140 -61.9140 -44.3767 -44.3767 -44.3685 -44.3685 -44.3101 -44.3101 -44.3072 -44.3072 -44.2787 -44.2787 -44.2754 -44.2754 -44.2065 -44.2065 -44.1994 -44.1994 -42.7350 -42.7350 -42.7193 -42.7193 -42.6739 -42.6739 -42.6628 -42.6628 -42.6065 -42.6065 -42.5877 -42.5877 -42.5782 -42.5782 -42.5552 -42.5552 -42.5096 -42.5096 -42.4940 -42.4940 -42.4435 -42.4435 -42.4386 -42.4386 -42.3967 -42.3967 -42.3932 -42.3932 -42.3667 -42.3667 -42.3652 -42.3652 -28.8776 -28.8776 -28.8755 -28.8755 -28.8672 -28.8672 -28.8648 -28.8648 -28.5951 -28.5951 -28.5923 -28.5923 -28.5907 -28.5907 -28.5866 -28.5866 -28.5795 -28.5795 -28.5758 -28.5758 -28.5737 -28.5737 -28.5714 -28.5714 6.2610 6.2610 7.0308 7.0308 9.1560 9.1560 9.1823 9.1823 9.5505 9.5505 9.6609 9.6609 9.8279 9.8279 9.8719 9.8719 10.0932 10.0932 10.2789 10.2789 10.3732 10.3732 10.3873 10.3873 10.5147 10.5147 10.5733 10.5733 10.6225 10.6225 10.8061 10.8061 10.8609 10.8609 10.9338 10.9338 11.0279 11.0279 11.0915 11.0915 11.3946 11.3946 11.4537 11.4537 11.6140 11.6140 11.6510 11.6510 11.7608 11.7608 11.8624 11.8624 11.8873 11.8873 11.9120 11.9120 12.1883 12.1883 12.3319 12.3319 12.4160 12.4160 12.4308 12.4308 12.4551 12.4551 12.5674 12.5674 12.5909 12.5909 12.6210 12.6210 12.7017 12.7017 12.8310 12.8310 12.8905 12.8905 12.9170 12.9170 13.1986 13.1986 13.2703 13.2703 13.4338 13.4338 13.5122 13.5122 13.5956 13.5956 13.6973 13.6973 13.8233 13.8233 14.5891 14.5891 15.5744 15.5744 15.6323 15.6323 16.2532 16.2532 16.3066 16.3066 17.6633 17.6633 18.0633 18.0633 18.2842 18.2842 18.7461 18.7461 20.0740 20.0740 20.3415 20.3419 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 0.9989 0.9989 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13287 PWs) bands (ev): -78.6841 -78.6841 -78.6785 -78.6785 -78.5925 -78.5925 -78.5904 -78.5904 -78.5732 -78.5732 -78.5702 -78.5702 -78.5597 -78.5597 -78.5593 -78.5593 -61.9171 -61.9171 -61.9158 -61.9158 -61.9158 -61.9158 -61.9144 -61.9144 -44.3821 -44.3821 -44.3631 -44.3631 -44.3055 -44.3055 -44.3009 -44.3009 -44.2670 -44.2670 -44.2560 -44.2560 -44.2259 -44.2259 -44.2151 -44.2151 -42.7450 -42.7450 -42.7055 -42.7055 -42.6609 -42.6609 -42.6455 -42.6455 -42.6195 -42.6195 -42.5934 -42.5934 -42.5698 -42.5698 -42.5342 -42.5342 -42.5305 -42.5305 -42.5026 -42.5026 -42.4403 -42.4403 -42.4326 -42.4326 -42.4110 -42.4110 -42.3994 -42.3994 -42.3760 -42.3760 -42.3697 -42.3697 -28.8761 -28.8761 -28.8716 -28.8716 -28.8713 -28.8713 -28.8665 -28.8665 -28.5959 -28.5959 -28.5908 -28.5908 -28.5904 -28.5904 -28.5838 -28.5838 -28.5821 -28.5821 -28.5763 -28.5763 -28.5751 -28.5751 -28.5709 -28.5709 6.9159 6.9159 8.1950 8.1950 8.8778 8.8778 8.9805 8.9805 9.2259 9.2259 9.5249 9.5249 9.6451 9.6451 9.6895 9.6895 9.9944 9.9944 10.2372 10.2372 10.6756 10.6756 10.7134 10.7134 10.7385 10.7385 10.7610 10.7610 10.8053 10.8053 10.9296 10.9296 10.9527 10.9527 10.9858 10.9858 11.0296 11.0296 11.1134 11.1134 11.1598 11.1598 11.2021 11.2021 11.4147 11.4147 11.4454 11.4454 11.5079 11.5079 11.5256 11.5256 11.6260 11.6260 11.6422 11.6422 11.8322 11.8322 11.9511 11.9511 12.0708 12.0708 12.1041 12.1041 12.2289 12.2289 12.2928 12.2928 12.5152 12.5152 12.5363 12.5363 12.7255 12.7255 12.7492 12.7492 12.9270 12.9270 12.9791 12.9791 13.0294 13.0294 13.1074 13.1074 13.3541 13.3541 13.4108 13.4108 13.4647 13.4647 13.8340 13.8340 13.8559 13.8559 14.1336 14.1336 14.3491 14.3491 16.0032 16.0032 17.1115 17.1115 17.7018 17.7018 18.2575 18.2575 18.3305 18.3305 18.8304 18.8304 19.6679 19.6679 20.0220 20.0221 20.3300 20.3300 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 0.9848 0.9848 0.5850 0.5850 0.0338 0.0338 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 k = 0.1667 0.4811 0.2036 ( 13268 PWs) bands (ev): -78.6826 -78.6826 -78.6796 -78.6796 -78.5917 -78.5917 -78.5906 -78.5906 -78.5726 -78.5726 -78.5707 -78.5707 -78.5594 -78.5594 -78.5593 -78.5593 -61.9169 -61.9169 -61.9164 -61.9164 -61.9151 -61.9151 -61.9146 -61.9146 -44.3779 -44.3779 -44.3683 -44.3683 -44.3055 -44.3055 -44.3010 -44.3010 -44.2637 -44.2637 -44.2575 -44.2575 -44.2235 -44.2235 -44.2179 -44.2179 -42.7381 -42.7381 -42.7163 -42.7163 -42.6582 -42.6582 -42.6435 -42.6435 -42.6196 -42.6196 -42.5932 -42.5932 -42.5727 -42.5727 -42.5401 -42.5401 -42.5181 -42.5181 -42.5064 -42.5064 -42.4383 -42.4383 -42.4343 -42.4343 -42.4107 -42.4107 -42.4000 -42.4000 -42.3750 -42.3750 -42.3707 -42.3707 -28.8755 -28.8755 -28.8738 -28.8738 -28.8690 -28.8690 -28.8671 -28.8671 -28.5959 -28.5959 -28.5915 -28.5915 -28.5893 -28.5893 -28.5844 -28.5844 -28.5813 -28.5813 -28.5770 -28.5770 -28.5748 -28.5748 -28.5708 -28.5708 7.1650 7.1650 7.8657 7.8657 8.4264 8.4264 8.9262 8.9262 9.3330 9.3330 9.5456 9.5456 9.8593 9.8593 9.9719 9.9719 10.2230 10.2230 10.3299 10.3299 10.5236 10.5236 10.5815 10.5815 10.6580 10.6580 10.7502 10.7502 10.8264 10.8264 10.8392 10.8392 10.8855 10.8855 11.0052 11.0052 11.0277 11.0277 11.0891 11.0891 11.1530 11.1530 11.2458 11.2458 11.3068 11.3068 11.4086 11.4086 11.5070 11.5070 11.5775 11.5775 11.7165 11.7165 11.8449 11.8449 11.9976 11.9976 12.0201 12.0201 12.1313 12.1313 12.1923 12.1923 12.3097 12.3097 12.3368 12.3368 12.4361 12.4361 12.5115 12.5115 12.5604 12.5604 12.6473 12.6473 12.8346 12.8346 12.8636 12.8636 12.9424 12.9424 12.9664 12.9664 13.2745 13.2745 13.3576 13.3576 13.6004 13.6004 13.6628 13.6628 14.1144 14.1144 14.7426 14.7426 15.3705 15.3705 15.6986 15.6986 16.0653 16.0653 16.6023 16.6023 17.5003 17.5003 18.2002 18.2002 18.9661 18.9661 19.4982 19.4982 20.1554 20.1554 20.8078 20.8078 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 0.9999 0.9999 0.9544 0.9544 0.7820 0.7820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13281 PWs) bands (ev): -78.6839 -78.6839 -78.6784 -78.6784 -78.5888 -78.5888 -78.5888 -78.5888 -78.5775 -78.5775 -78.5723 -78.5723 -78.5587 -78.5587 -78.5587 -78.5587 -61.9164 -61.9164 -61.9164 -61.9164 -61.9151 -61.9151 -61.9151 -61.9151 -44.3826 -44.3826 -44.3627 -44.3627 -44.3044 -44.3044 -44.2980 -44.2980 -44.2593 -44.2593 -44.2420 -44.2420 -44.2327 -44.2327 -44.2314 -44.2314 -42.7461 -42.7461 -42.7047 -42.7047 -42.6465 -42.6465 -42.6364 -42.6364 -42.6343 -42.6343 -42.5885 -42.5885 -42.5787 -42.5787 -42.5335 -42.5335 -42.5227 -42.5227 -42.5097 -42.5097 -42.4365 -42.4365 -42.4305 -42.4305 -42.4195 -42.4195 -42.3947 -42.3947 -42.3830 -42.3830 -42.3732 -42.3732 -28.8740 -28.8740 -28.8737 -28.8737 -28.8691 -28.8691 -28.8688 -28.8688 -28.5964 -28.5964 -28.5904 -28.5904 -28.5893 -28.5893 -28.5831 -28.5831 -28.5824 -28.5824 -28.5775 -28.5775 -28.5756 -28.5756 -28.5704 -28.5704 7.7866 7.7866 8.1255 8.1255 8.1338 8.1338 9.4467 9.4467 9.4785 9.4785 9.4793 9.4793 9.6144 9.6144 9.6257 9.6257 9.8018 9.8018 10.0546 10.0546 10.6722 10.6722 10.6795 10.6795 10.8660 10.8660 10.8855 10.8855 10.8893 10.8893 10.9038 10.9038 10.9252 10.9252 10.9680 10.9680 11.0055 11.0055 11.0380 11.0380 11.0453 11.0453 11.0919 11.0919 11.2125 11.2125 11.2993 11.2993 11.5504 11.5504 11.5553 11.5553 11.5990 11.5990 11.6342 11.6342 11.9513 11.9513 11.9774 11.9774 12.0095 12.0095 12.0761 12.0761 12.1690 12.1690 12.3689 12.3689 12.5093 12.5093 12.5171 12.5171 12.5358 12.5358 12.7357 12.7357 12.8032 12.8032 12.8070 12.8070 13.1036 13.1036 13.1173 13.1173 13.1796 13.1797 13.1949 13.1949 13.6523 13.6523 13.6574 13.6574 13.7806 13.7806 13.7973 13.7973 13.9370 13.9370 17.6242 17.6242 17.8795 17.8795 18.0091 18.0091 18.0165 18.0165 19.2122 19.2122 19.2230 19.2230 19.4239 19.4239 19.4279 19.4279 19.8616 19.8616 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 0.0001 0.0001 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 k = 0.3333 0.5774 0.2036 ( 13275 PWs) bands (ev): -78.6827 -78.6827 -78.6795 -78.6795 -78.5883 -78.5883 -78.5883 -78.5883 -78.5762 -78.5762 -78.5731 -78.5731 -78.5596 -78.5596 -78.5596 -78.5596 -61.9164 -61.9164 -61.9164 -61.9164 -61.9151 -61.9151 -61.9151 -61.9151 -44.3784 -44.3784 -44.3683 -44.3683 -44.3047 -44.3047 -44.2984 -44.2984 -44.2542 -44.2542 -44.2420 -44.2420 -44.2360 -44.2360 -44.2313 -44.2313 -42.7398 -42.7398 -42.7147 -42.7147 -42.6448 -42.6448 -42.6375 -42.6375 -42.6296 -42.6296 -42.5882 -42.5882 -42.5843 -42.5843 -42.5260 -42.5260 -42.5231 -42.5231 -42.5136 -42.5136 -42.4357 -42.4357 -42.4302 -42.4302 -42.4189 -42.4189 -42.3964 -42.3964 -42.3822 -42.3822 -42.3738 -42.3738 -28.8740 -28.8740 -28.8737 -28.8737 -28.8691 -28.8691 -28.8688 -28.8688 -28.5965 -28.5965 -28.5902 -28.5902 -28.5893 -28.5893 -28.5829 -28.5829 -28.5824 -28.5824 -28.5775 -28.5775 -28.5759 -28.5759 -28.5702 -28.5702 8.0304 8.0304 8.3025 8.3025 8.3109 8.3109 8.7045 8.7045 8.8676 8.8676 8.8733 8.8733 10.1183 10.1183 10.1196 10.1196 10.1750 10.1750 10.3750 10.3750 10.5319 10.5319 10.6828 10.6828 10.6836 10.6836 10.7346 10.7346 10.7408 10.7408 10.8410 10.8410 10.8737 10.8737 10.8749 10.8749 11.0225 11.0225 11.0250 11.0250 11.1543 11.1543 11.1798 11.1798 11.2983 11.2983 11.3091 11.3091 11.3786 11.3786 11.4339 11.4339 11.8973 11.8973 11.9233 11.9233 11.9888 11.9888 12.0854 12.0854 12.0977 12.0977 12.1653 12.1653 12.3318 12.3318 12.3853 12.3853 12.3861 12.3861 12.4065 12.4065 12.5198 12.5198 12.6292 12.6292 12.6971 12.6971 12.7062 12.7062 12.8931 12.8931 12.9060 12.9060 13.2471 13.2471 13.2671 13.2671 13.3620 13.3620 13.3794 13.3794 14.5543 14.5543 14.7519 14.7519 14.7696 14.7696 16.2831 16.2831 16.6595 16.6595 16.6748 16.6748 17.9853 17.9853 18.7978 18.7978 18.8367 18.8367 18.8367 18.8367 19.9019 19.9019 19.9036 19.9036 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 0.9987 0.9987 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.9838 ev ! total energy = -2755.07911651 Ry Harris-Foulkes estimate = -2755.07911652 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1744.71779255 Ry hartree contribution = 934.91555823 Ry xc contribution = -302.08562552 Ry ewald contribution = -1643.19024023 Ry smearing contrib. (-TS) = -0.00101644 Ry convergence has been achieved in 12 iterations Writing output data file MgCo2.save init_run : 4.90s CPU 5.11s WALL ( 1 calls) electrons : 192.20s CPU 198.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.49s CPU 4.63s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 169.15s CPU 174.79s WALL ( 12 calls) sum_band : 21.83s CPU 22.02s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.03s CPU 1.04s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.44s WALL ( 350 calls) cegterg : 162.98s CPU 168.09s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.18s WALL ( 168 calls) addusdens : 0.11s CPU 0.13s WALL ( 12 calls) Called by *egterg: h_psi : 96.38s CPU 97.25s WALL ( 590 calls) s_psi : 6.30s CPU 6.25s WALL ( 590 calls) g_psi : 0.25s CPU 0.26s WALL ( 408 calls) cdiaghg : 36.55s CPU 37.03s WALL ( 576 calls) cegterg:over : 9.97s CPU 9.94s WALL ( 408 calls) cegterg:upda : 8.06s CPU 8.08s WALL ( 408 calls) cegterg:last : 3.71s CPU 3.72s WALL ( 168 calls) cdiaghg:chol : 2.43s CPU 2.46s WALL ( 576 calls) cdiaghg:inve : 1.93s CPU 1.96s WALL ( 576 calls) cdiaghg:para : 3.38s CPU 3.48s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 76.15s CPU 76.77s WALL ( 590 calls) h_psi:vnl : 19.54s CPU 19.80s WALL ( 590 calls) add_vuspsi : 10.29s CPU 10.44s WALL ( 590 calls) General routines calbec : 13.07s CPU 13.19s WALL ( 758 calls) fft : 0.18s CPU 0.17s WALL ( 387 calls) ffts : 0.03s CPU 0.04s WALL ( 100 calls) fftw : 86.82s CPU 87.67s WALL ( 410808 calls) interpolate : 0.09s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 25.34s CPU 25.72s WALL ( 411295 calls) PWSCF : 3m22.98s CPU 3m31.69s WALL This run was terminated on: 17:12:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=