Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:19 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 72 processors 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 35 9 2489 2433 341 Max 40 36 10 2496 2458 358 Sum 2611 2587 703 179401 176209 25139 bravais-lattice index = 14 lattice parameter (alat) = 10.8262 a.u. unit-cell volume = 1822.2518 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 10.826240 celldm(2)= 1.000000 celldm(3)= 1.658230 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 1.658230 ) 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 0.603053 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ru 16.00 101.07000 Ru( 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 ) ( 0.8291150 ) 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 0.2010175), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2010175), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2010175), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2010175), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2010175), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2010175), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2010175), 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: 179401 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 176209 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.09 Mb ( 646, 212) NL pseudopotentials 2.19 Mb ( 323, 444) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2490) G-vector shells 0.01 Mb ( 1228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.36 Mb ( 646, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 2.87 Mb ( 444, 2, 212) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 175.92873, renormalised to 176.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 87.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 41.2 secs total energy = -1386.88274047 Ry Harris-Foulkes estimate = -1396.80936551 Ry estimated scf accuracy < 12.05027959 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-03, avg # of iterations = 4.3 total cpu time spent up to now is 77.2 secs total energy = -1384.27662371 Ry Harris-Foulkes estimate = -1407.92738064 Ry estimated scf accuracy < 69.41605374 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-03, avg # of iterations = 3.4 total cpu time spent up to now is 106.6 secs total energy = -1394.10761882 Ry Harris-Foulkes estimate = -1394.67961558 Ry estimated scf accuracy < 1.98262823 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.6 total cpu time spent up to now is 127.7 secs total energy = -1394.19146852 Ry Harris-Foulkes estimate = -1394.27227783 Ry estimated scf accuracy < 0.38475447 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 5.0 total cpu time spent up to now is 158.5 secs total energy = -1394.28880268 Ry Harris-Foulkes estimate = -1394.31076130 Ry estimated scf accuracy < 0.06947227 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 5.4 total cpu time spent up to now is 184.0 secs total energy = -1394.29673801 Ry Harris-Foulkes estimate = -1394.29715903 Ry estimated scf accuracy < 0.00294400 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 7.1 total cpu time spent up to now is 227.0 secs total energy = -1394.29823479 Ry Harris-Foulkes estimate = -1394.29859247 Ry estimated scf accuracy < 0.00110468 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 1.1 total cpu time spent up to now is 246.1 secs total energy = -1394.29838985 Ry Harris-Foulkes estimate = -1394.29840530 Ry estimated scf accuracy < 0.00004792 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 4.0 total cpu time spent up to now is 280.0 secs total energy = -1394.29843215 Ry Harris-Foulkes estimate = -1394.29845858 Ry estimated scf accuracy < 0.00009222 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 1.5 total cpu time spent up to now is 300.2 secs total energy = -1394.29843415 Ry Harris-Foulkes estimate = -1394.29844007 Ry estimated scf accuracy < 0.00001370 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 4.0 total cpu time spent up to now is 332.6 secs total energy = -1394.29844081 Ry Harris-Foulkes estimate = -1394.29844258 Ry estimated scf accuracy < 0.00000842 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 1.0 total cpu time spent up to now is 351.7 secs total energy = -1394.29844039 Ry Harris-Foulkes estimate = -1394.29844110 Ry estimated scf accuracy < 0.00000256 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.1 total cpu time spent up to now is 378.3 secs total energy = -1394.29844105 Ry Harris-Foulkes estimate = -1394.29844107 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-11, avg # of iterations = 4.1 total cpu time spent up to now is 401.8 secs total energy = -1394.29844104 Ry Harris-Foulkes estimate = -1394.29844106 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 428.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22011 PWs) bands (ev): -60.1705 -60.1705 -60.1701 -60.1701 -60.1046 -60.1046 -60.1041 -60.1041 -32.8140 -32.8140 -32.8078 -32.8078 -32.6729 -32.6729 -32.6666 -32.6666 -29.8182 -29.8182 -29.8083 -29.8083 -29.4993 -29.4993 -29.4883 -29.4883 -29.4865 -29.4865 -29.4763 -29.4763 -29.4134 -29.4134 -29.4022 -29.4022 -14.1169 -14.1169 -14.0704 -14.0704 -13.8079 -13.8079 -13.7892 -13.7892 -6.3595 -6.3595 -6.0041 -6.0041 -5.9888 -5.9888 -5.8065 -5.8065 -5.8037 -5.8037 -5.5882 -5.5882 -5.5696 -5.5696 -5.5558 -5.5558 -5.5371 -5.5371 -5.3479 -5.3479 -5.3132 -5.3132 -5.2865 -5.2865 -1.0150 -1.0150 -0.8581 -0.8581 -0.5185 -0.5185 -0.4628 -0.4628 0.6983 0.6983 0.7798 0.7798 0.8985 0.8985 1.1585 1.1585 1.3110 1.3110 1.4368 1.4368 1.4712 1.4712 1.6266 1.6266 5.7917 5.7917 5.9193 5.9193 5.9223 5.9223 5.9351 5.9351 5.9912 5.9912 6.3144 6.3144 6.3421 6.3421 7.1673 7.1673 7.2610 7.2610 7.3546 7.3546 7.3777 7.3777 7.3794 7.3794 7.4304 7.4304 7.4442 7.4442 7.6660 7.6660 7.8229 7.8229 7.9009 7.9009 7.9486 7.9486 8.0080 8.0080 8.5529 8.5529 8.6527 8.6527 9.0408 9.0408 9.0839 9.0839 9.1080 9.1080 9.1422 9.1422 9.7577 9.7577 10.1238 10.1238 10.1251 10.1251 10.1399 10.1399 10.1901 10.1901 10.3154 10.3154 10.3517 10.3517 10.4218 10.4218 10.4557 10.4557 10.5177 10.5177 10.5700 10.5700 10.7608 10.7608 10.7747 10.7747 10.8250 10.8250 11.8949 11.8949 11.9436 11.9436 12.0956 12.0956 12.2040 12.2040 12.9359 12.9359 13.0157 13.0157 13.2455 13.2455 13.3099 13.3099 13.8058 13.8058 14.1878 14.1878 14.2304 14.2304 14.6936 14.6936 14.7257 14.7257 16.2531 16.2531 16.2591 16.2591 17.0442 17.0442 17.0454 17.0454 17.0463 17.0463 17.0538 17.0538 17.1433 17.1433 17.1529 17.1529 17.4209 17.4209 17.8164 17.8164 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 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2010 ( 22125 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1045 -60.1045 -60.1042 -60.1042 -32.8126 -32.8126 -32.8095 -32.8095 -32.6713 -32.6713 -32.6682 -32.6682 -29.8158 -29.8158 -29.8109 -29.8109 -29.4969 -29.4969 -29.4914 -29.4914 -29.4839 -29.4839 -29.4788 -29.4788 -29.4104 -29.4104 -29.4048 -29.4048 -14.1059 -14.1059 -14.0827 -14.0827 -13.8025 -13.8025 -13.7932 -13.7932 -6.3257 -6.3257 -6.2105 -6.2105 -5.7756 -5.7756 -5.7692 -5.7692 -5.7078 -5.7078 -5.6920 -5.6920 -5.6752 -5.6752 -5.4772 -5.4772 -5.4189 -5.4189 -5.4172 -5.4172 -5.3781 -5.3781 -5.3218 -5.3218 -0.9675 -0.9675 -0.8888 -0.8888 -0.5084 -0.5084 -0.4811 -0.4811 0.7426 0.7426 0.8410 0.8410 0.8858 0.8858 1.0824 1.0824 1.3504 1.3504 1.4116 1.4116 1.4904 1.4904 1.5591 1.5591 5.8851 5.8851 5.8973 5.8973 5.9018 5.9018 5.9338 5.9338 5.9437 5.9437 6.0801 6.0801 6.6874 6.6874 6.9787 6.9787 7.1404 7.1404 7.1904 7.1904 7.3146 7.3146 7.3403 7.3403 7.6625 7.6625 7.7551 7.7551 7.7555 7.7555 7.8122 7.8122 8.0362 8.0362 8.1441 8.1441 8.2304 8.2304 8.2771 8.2771 8.6838 8.6838 8.7127 8.7127 8.7718 8.7718 9.4914 9.4914 9.4915 9.4915 9.6009 9.6009 9.8161 9.8161 9.9720 9.9720 9.9901 9.9901 9.9952 9.9952 10.2832 10.2832 10.3190 10.3190 10.3594 10.3594 10.3707 10.3707 10.5175 10.5175 10.6980 10.6980 10.7030 10.7030 11.2131 11.2131 11.2646 11.2646 11.3368 11.3368 11.7032 11.7032 11.7654 11.7654 12.9303 12.9303 13.0184 13.0184 13.1089 13.1089 13.1664 13.1664 13.2281 13.2281 13.5678 13.5678 14.4758 14.4758 14.4964 14.4964 14.7626 14.7626 14.7838 14.7838 16.4184 16.4184 16.4258 16.4258 16.4747 16.4747 16.4767 16.4767 17.0152 17.0152 17.0165 17.0165 17.4166 17.4166 17.4413 17.4413 17.7873 17.7873 18.0079 18.0079 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 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22037 PWs) bands (ev): -60.1705 -60.1705 -60.1701 -60.1701 -60.1045 -60.1045 -60.1042 -60.1042 -32.8137 -32.8137 -32.8082 -32.8082 -32.6726 -32.6726 -32.6669 -32.6669 -29.8176 -29.8176 -29.8089 -29.8089 -29.4988 -29.4988 -29.4894 -29.4894 -29.4855 -29.4855 -29.4768 -29.4768 -29.4128 -29.4128 -29.4028 -29.4028 -14.1074 -14.1074 -14.0678 -14.0678 -13.8061 -13.8061 -13.7930 -13.7930 -6.3803 -6.3803 -6.0891 -6.0891 -6.0039 -6.0039 -5.7990 -5.7990 -5.7226 -5.7226 -5.6227 -5.6227 -5.5925 -5.5925 -5.5723 -5.5723 -5.5546 -5.5546 -5.3838 -5.3838 -5.3265 -5.3265 -5.2794 -5.2794 -0.9319 -0.9319 -0.8054 -0.8054 -0.4962 -0.4962 -0.4277 -0.4277 0.8196 0.8196 0.8800 0.8800 0.9858 0.9858 1.1789 1.1789 1.4034 1.4034 1.4605 1.4605 1.4950 1.4950 1.6267 1.6267 5.8120 5.8120 5.8277 5.8277 5.9082 5.9082 5.9292 5.9292 5.9468 5.9468 6.2090 6.2090 6.5162 6.5162 7.0586 7.0586 7.1508 7.1508 7.2523 7.2523 7.2862 7.2862 7.3024 7.3024 7.4394 7.4394 7.4682 7.4682 7.6889 7.6889 7.7728 7.7728 7.9110 7.9110 7.9776 7.9776 8.1476 8.1476 8.5323 8.5323 8.6858 8.6858 8.7139 8.7139 8.8523 8.8523 9.1631 9.1631 9.2115 9.2115 9.6370 9.6370 9.7028 9.7028 9.7178 9.7178 10.0549 10.0549 10.0630 10.0630 10.2042 10.2042 10.2774 10.2774 10.3247 10.3247 10.3412 10.3412 10.4835 10.4835 10.6252 10.6252 10.6846 10.6846 11.0126 11.0126 11.2412 11.2412 11.8942 11.8942 12.1169 12.1169 12.1378 12.1378 12.2878 12.2878 12.8619 12.8619 12.9612 12.9612 13.1862 13.1862 13.2746 13.2746 13.7286 13.7286 14.2576 14.2576 14.4333 14.4333 14.7817 14.7817 14.8361 14.8361 16.4542 16.4542 16.4762 16.4762 16.6092 16.6092 16.8814 16.8814 16.8865 16.8865 17.0932 17.0932 17.3343 17.3343 17.5182 17.5182 17.8492 17.8492 18.1853 18.1854 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 0.7385 0.7385 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2010 ( 22038 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1044 -60.1044 -60.1043 -60.1043 -32.8123 -32.8123 -32.8096 -32.8096 -32.6711 -32.6711 -32.6683 -32.6683 -29.8154 -29.8154 -29.8111 -29.8111 -29.4967 -29.4967 -29.4918 -29.4918 -29.4835 -29.4835 -29.4789 -29.4789 -29.4101 -29.4101 -29.4051 -29.4051 -14.0979 -14.0979 -14.0782 -14.0782 -13.8023 -13.8023 -13.7958 -13.7958 -6.3466 -6.3466 -6.2373 -6.2373 -5.8648 -5.8648 -5.7675 -5.7675 -5.7410 -5.7410 -5.6817 -5.6817 -5.6104 -5.6104 -5.4917 -5.4917 -5.4449 -5.4449 -5.4153 -5.4153 -5.3786 -5.3786 -5.3527 -5.3527 -0.8923 -0.8923 -0.8290 -0.8290 -0.4845 -0.4845 -0.4505 -0.4505 0.8580 0.8580 0.9406 0.9406 0.9686 0.9686 1.1235 1.1235 1.4210 1.4210 1.4526 1.4526 1.5014 1.5014 1.5647 1.5647 5.8630 5.8630 5.8935 5.8935 5.9259 5.9259 5.9312 5.9312 6.0068 6.0068 6.1887 6.1887 6.5897 6.5897 6.8624 6.8624 6.9648 6.9648 6.9988 6.9988 7.2088 7.2088 7.2218 7.2218 7.6747 7.6747 7.7353 7.7353 7.8314 7.8314 7.8790 7.8790 8.0156 8.0156 8.0896 8.0896 8.2003 8.2003 8.2376 8.2376 8.5332 8.5332 8.7208 8.7208 8.7734 8.7734 9.3619 9.3619 9.4656 9.4656 9.5214 9.5214 9.6646 9.6646 9.7678 9.7678 9.9186 9.9186 9.9549 9.9549 9.9795 9.9795 10.1914 10.1914 10.2415 10.2415 10.2917 10.2917 10.4577 10.4577 10.5861 10.5861 10.9050 10.9050 11.2876 11.2876 11.4961 11.4961 11.5397 11.5397 11.7850 11.7850 11.9561 11.9561 12.8894 12.8894 12.9689 12.9689 13.0743 13.0743 13.1101 13.1101 13.1883 13.1883 13.5172 13.5172 14.4557 14.4557 14.5230 14.5230 14.7514 14.7514 14.7776 14.7776 16.3450 16.3450 16.4498 16.4498 16.6489 16.6489 16.8383 16.8383 17.0064 17.0064 17.1325 17.1325 17.4606 17.4606 17.5583 17.5583 18.1055 18.1055 18.1208 18.1208 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 0.2726 0.2726 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22019 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1045 -60.1045 -60.1042 -60.1042 -32.8128 -32.8128 -32.8091 -32.8091 -32.6716 -32.6716 -32.6679 -32.6679 -29.8161 -29.8161 -29.8104 -29.8104 -29.4973 -29.4973 -29.4913 -29.4913 -29.4839 -29.4839 -29.4783 -29.4783 -29.4110 -29.4110 -29.4044 -29.4044 -14.0877 -14.0877 -14.0626 -14.0626 -13.8046 -13.8046 -13.7990 -13.7990 -6.4313 -6.4313 -6.1800 -6.1800 -5.9999 -5.9999 -5.7849 -5.7849 -5.7407 -5.7407 -5.6714 -5.6714 -5.6599 -5.6599 -5.5811 -5.5811 -5.5722 -5.5722 -5.4034 -5.4034 -5.3747 -5.3747 -5.2489 -5.2489 -0.7566 -0.7566 -0.7050 -0.7050 -0.4624 -0.4624 -0.3672 -0.3672 1.0196 1.0196 1.1275 1.1275 1.2075 1.2075 1.2876 1.2876 1.4073 1.4073 1.5547 1.5547 1.5893 1.5893 1.6589 1.6589 5.7385 5.7385 5.8889 5.8889 5.9072 5.9072 5.9217 5.9217 5.9605 5.9605 6.0533 6.0533 6.6777 6.6777 6.7573 6.7573 6.9023 6.9023 7.0341 7.0341 7.0981 7.0981 7.1332 7.1332 7.1936 7.1936 7.5438 7.5438 7.6069 7.6069 7.7290 7.7290 7.8237 7.8237 8.2411 8.2411 8.3151 8.3151 8.3880 8.3880 8.4438 8.4438 8.6730 8.6730 8.9453 8.9453 9.0489 9.0489 9.1561 9.1561 9.1963 9.1963 9.2696 9.2696 9.5414 9.5414 9.6999 9.6999 9.8123 9.8123 9.9177 9.9177 10.0326 10.0326 10.2064 10.2064 10.2468 10.2468 10.3506 10.3506 10.4407 10.4407 11.1124 11.1124 11.2225 11.2225 11.7703 11.7703 11.9132 11.9132 12.1587 12.1587 12.3881 12.3881 12.5321 12.5321 12.6275 12.6275 12.9366 12.9366 13.0343 13.0343 13.1597 13.1597 13.5443 13.5443 14.3572 14.3572 14.8160 14.8160 14.9090 14.9090 14.9730 14.9730 16.1264 16.1264 16.2119 16.2119 16.7254 16.7254 16.8048 16.8048 17.4304 17.4304 17.4432 17.4432 17.8113 17.8113 18.0800 18.0800 18.3294 18.3294 18.5643 18.5643 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 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2010 ( 22003 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1044 -60.1044 -60.1043 -60.1043 -32.8118 -32.8118 -32.8100 -32.8100 -32.6707 -32.6707 -32.6688 -32.6688 -29.8147 -29.8147 -29.8118 -29.8118 -29.4961 -29.4961 -29.4929 -29.4929 -29.4824 -29.4824 -29.4793 -29.4793 -29.4093 -29.4093 -29.4060 -29.4060 -14.0816 -14.0816 -14.0690 -14.0690 -13.8030 -13.8030 -13.8003 -13.8003 -6.3964 -6.3964 -6.2897 -6.2897 -5.9177 -5.9177 -5.8122 -5.8122 -5.7555 -5.7555 -5.6780 -5.6780 -5.6260 -5.6260 -5.5369 -5.5369 -5.4831 -5.4831 -5.4226 -5.4226 -5.4101 -5.4101 -5.3230 -5.3230 -0.7386 -0.7386 -0.7132 -0.7132 -0.4441 -0.4441 -0.3962 -0.3962 1.0497 1.0497 1.1045 1.1045 1.2354 1.2354 1.2732 1.2732 1.4341 1.4341 1.5038 1.5038 1.6030 1.6030 1.6380 1.6380 5.8322 5.8322 5.8980 5.8980 5.9382 5.9382 5.9937 5.9937 6.0563 6.0563 6.1801 6.1801 6.4961 6.4961 6.6449 6.6449 6.6842 6.6842 6.8160 6.8160 7.0727 7.0727 7.1036 7.1036 7.4681 7.4681 7.6418 7.6418 7.7410 7.7410 7.8149 7.8149 7.8915 7.8915 8.0365 8.0365 8.2281 8.2281 8.2748 8.2748 8.3870 8.3870 8.6412 8.6412 8.8455 8.8455 9.1185 9.1185 9.2086 9.2086 9.2766 9.2766 9.4076 9.4076 9.5182 9.5182 9.7981 9.7981 9.8057 9.8057 9.9087 9.9087 10.0688 10.0688 10.1108 10.1108 10.1671 10.1671 10.3608 10.3608 10.4268 10.4268 11.0117 11.0117 11.2525 11.2525 11.8487 11.8487 11.9503 11.9503 12.0727 12.0727 12.2797 12.2797 12.7362 12.7362 12.8350 12.8350 12.9620 12.9620 13.0451 13.0451 13.0717 13.0717 13.3813 13.3813 14.4492 14.4492 14.7343 14.7343 14.7542 14.7542 14.9227 14.9227 16.1633 16.1633 16.2102 16.2102 16.7512 16.7512 17.1183 17.1183 17.5109 17.5109 17.5339 17.5339 17.7757 17.7757 17.7915 17.7915 18.3821 18.3821 18.5067 18.5067 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 0.9532 0.9532 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22010 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1044 -60.1044 -60.1043 -60.1043 -32.8120 -32.8120 -32.8099 -32.8099 -32.6708 -32.6708 -32.6687 -32.6687 -29.8149 -29.8149 -29.8116 -29.8116 -29.4962 -29.4962 -29.4926 -29.4926 -29.4828 -29.4828 -29.4794 -29.4794 -29.4095 -29.4095 -29.4058 -29.4058 -14.0775 -14.0775 -14.0600 -14.0600 -13.8076 -13.8076 -13.7986 -13.7986 -6.4646 -6.4646 -6.1940 -6.1940 -5.9952 -5.9952 -5.7766 -5.7766 -5.7699 -5.7699 -5.7182 -5.7182 -5.7114 -5.7114 -5.5819 -5.5819 -5.5800 -5.5800 -5.4280 -5.4280 -5.3311 -5.3311 -5.2535 -5.2535 -0.6601 -0.6601 -0.6513 -0.6513 -0.4602 -0.4602 -0.3427 -0.3427 1.1697 1.1697 1.1819 1.1819 1.3110 1.3110 1.3853 1.3853 1.4295 1.4295 1.5823 1.5823 1.6313 1.6313 1.7012 1.7012 5.7165 5.7165 5.8709 5.8709 5.8987 5.8987 5.9672 5.9672 6.0148 6.0148 6.0646 6.0646 6.5932 6.5932 6.7103 6.7103 6.7523 6.7523 6.8442 6.8442 6.8717 6.8717 7.0647 7.0647 7.1408 7.1408 7.5121 7.5121 7.5966 7.5966 7.6478 7.6478 7.8277 7.8277 8.0854 8.0854 8.3125 8.3125 8.6083 8.6083 8.6159 8.6159 8.6968 8.6968 8.8075 8.8075 8.9455 8.9455 9.0022 9.0022 9.1938 9.1938 9.2141 9.2141 9.2992 9.2992 9.4702 9.4702 9.8724 9.8724 9.8813 9.8813 9.9769 9.9769 10.0071 10.0071 10.2149 10.2149 10.2525 10.2525 10.4290 10.4290 11.2680 11.2680 11.3164 11.3164 11.9176 11.9176 12.1610 12.1610 12.2245 12.2245 12.2988 12.2988 12.4439 12.4439 12.7736 12.7736 12.9380 12.9380 12.9611 12.9611 13.0407 13.0407 13.4002 13.4002 14.4048 14.4048 14.9653 14.9653 14.9720 14.9720 14.9895 14.9895 15.9682 15.9682 16.0092 16.0092 16.7618 16.7618 16.7916 16.7916 17.9066 17.9066 18.1592 18.1592 18.2240 18.2240 18.2963 18.2963 18.3664 18.3664 18.4413 18.4413 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 0.9995 0.9995 0.0104 0.0104 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2010 ( 21980 PWs) bands (ev): -60.1703 -60.1703 -60.1703 -60.1703 -60.1044 -60.1044 -60.1043 -60.1043 -32.8114 -32.8114 -32.8104 -32.8104 -32.6703 -32.6703 -32.6693 -32.6693 -29.8141 -29.8141 -29.8124 -29.8124 -29.4956 -29.4956 -29.4937 -29.4937 -29.4817 -29.4817 -29.4798 -29.4798 -29.4086 -29.4086 -29.4067 -29.4067 -14.0732 -14.0732 -14.0644 -14.0644 -13.8053 -13.8053 -13.8007 -13.8007 -6.4270 -6.4270 -6.3129 -6.3129 -5.9145 -5.9145 -5.8385 -5.8385 -5.7484 -5.7484 -5.6798 -5.6798 -5.6739 -5.6739 -5.5852 -5.5852 -5.4986 -5.4986 -5.4449 -5.4449 -5.3738 -5.3738 -5.3093 -5.3093 -0.6582 -0.6582 -0.6538 -0.6538 -0.4320 -0.4320 -0.3734 -0.3734 1.1613 1.1613 1.1693 1.1693 1.3567 1.3567 1.3906 1.3906 1.4368 1.4368 1.5037 1.5037 1.6779 1.6779 1.6981 1.6981 5.8242 5.8242 5.9061 5.9061 5.9288 5.9288 5.9494 5.9494 6.0469 6.0469 6.1111 6.1111 6.4279 6.4279 6.4802 6.4802 6.7730 6.7730 6.8396 6.8396 7.0008 7.0008 7.0507 7.0507 7.2269 7.2269 7.6243 7.6243 7.6416 7.6416 7.7457 7.7457 7.7909 7.7909 7.9747 7.9747 8.2383 8.2383 8.3202 8.3202 8.5702 8.5702 8.6636 8.6636 8.8022 8.8022 8.8361 8.8361 9.0387 9.0387 9.1155 9.1155 9.2717 9.2717 9.4805 9.4805 9.8231 9.8231 9.8591 9.8591 9.9123 9.9123 9.9416 9.9416 10.0135 10.0135 10.1299 10.1299 10.3342 10.3342 10.3446 10.3446 11.1100 11.1100 11.1357 11.1357 12.1167 12.1167 12.1873 12.1873 12.2682 12.2682 12.3089 12.3089 12.6482 12.6482 12.7660 12.7660 12.8795 12.8795 12.9010 12.9010 13.0705 13.0705 13.2781 13.2781 14.4597 14.4597 14.7206 14.7206 15.1264 15.1264 15.1536 15.1536 15.7963 15.7963 15.8161 15.8161 17.0173 17.0173 17.0463 17.0463 17.7945 17.7945 17.8833 17.8833 18.1844 18.1844 18.2301 18.2301 18.4329 18.4329 18.4592 18.4592 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 0.4372 0.4372 0.1377 0.1377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22053 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1045 -60.1045 -60.1042 -60.1042 -32.8130 -32.8130 -32.8088 -32.8088 -32.6719 -32.6719 -32.6676 -32.6676 -29.8166 -29.8166 -29.8100 -29.8100 -29.4978 -29.4978 -29.4908 -29.4908 -29.4843 -29.4843 -29.4779 -29.4779 -29.4115 -29.4115 -29.4040 -29.4040 -14.0928 -14.0928 -14.0639 -14.0639 -13.8036 -13.8036 -13.7987 -13.7987 -6.4053 -6.4053 -6.1832 -6.1832 -5.9977 -5.9977 -5.8047 -5.8047 -5.6830 -5.6830 -5.6726 -5.6726 -5.6397 -5.6397 -5.6106 -5.6106 -5.5557 -5.5557 -5.3958 -5.3958 -5.3606 -5.3606 -5.2600 -5.2600 -0.8033 -0.8033 -0.7287 -0.7287 -0.4650 -0.4650 -0.3822 -0.3822 0.9676 0.9676 1.1063 1.1063 1.1070 1.1070 1.2409 1.2409 1.4534 1.4534 1.5135 1.5135 1.5580 1.5580 1.6383 1.6383 5.7693 5.7693 5.8752 5.8752 5.9018 5.9018 5.9252 5.9252 5.9387 5.9387 6.1051 6.1051 6.6574 6.6574 6.8434 6.8434 6.9471 6.9471 7.1132 7.1132 7.1374 7.1374 7.1771 7.1771 7.2150 7.2150 7.5795 7.5795 7.6381 7.6381 7.7370 7.7370 7.7910 7.7910 8.2115 8.2115 8.3125 8.3125 8.3265 8.3265 8.4762 8.4762 8.7956 8.7956 8.9386 8.9386 8.9599 8.9599 9.1941 9.1941 9.2938 9.2938 9.3607 9.3607 9.6545 9.6545 9.8797 9.8797 9.9161 9.9161 9.9332 9.9332 10.0403 10.0403 10.1199 10.1199 10.2527 10.2527 10.3845 10.3845 10.4218 10.4218 11.0670 11.0670 11.3488 11.3488 11.5196 11.5196 11.8989 11.8989 12.1531 12.1531 12.3473 12.3473 12.4298 12.4298 12.7028 12.7028 12.9272 12.9272 13.0951 13.0951 13.1834 13.1834 13.5969 13.5969 14.2829 14.2829 14.7482 14.7482 14.7784 14.7784 15.0725 15.0725 16.2077 16.2077 16.2629 16.2629 16.7917 16.7917 16.8415 16.8415 17.1061 17.1061 17.3653 17.3653 17.7215 17.7215 17.8641 17.8641 18.3807 18.3807 18.5547 18.5547 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 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2010 ( 22027 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1044 -60.1044 -60.1043 -60.1043 -32.8120 -32.8120 -32.8099 -32.8099 -32.6708 -32.6708 -32.6687 -32.6687 -29.8149 -29.8149 -29.8116 -29.8116 -29.4963 -29.4963 -29.4926 -29.4926 -29.4827 -29.4827 -29.4792 -29.4792 -29.4095 -29.4095 -29.4058 -29.4058 -14.0857 -14.0857 -14.0713 -14.0713 -13.8022 -13.8022 -13.7997 -13.7997 -6.3752 -6.3752 -6.2801 -6.2801 -5.9177 -5.9177 -5.8130 -5.8130 -5.7535 -5.7535 -5.6908 -5.6908 -5.5717 -5.5717 -5.5289 -5.5289 -5.4851 -5.4851 -5.4212 -5.4212 -5.3909 -5.3909 -5.3444 -5.3444 -0.7785 -0.7785 -0.7408 -0.7408 -0.4505 -0.4505 -0.4089 -0.4089 1.0068 1.0068 1.0769 1.0769 1.1492 1.1492 1.2169 1.2169 1.4657 1.4657 1.4961 1.4961 1.5572 1.5572 1.6026 1.6026 5.8438 5.8438 5.8912 5.8912 5.9281 5.9281 5.9772 5.9772 6.0868 6.0868 6.1678 6.1678 6.6240 6.6240 6.7131 6.7131 6.7238 6.7238 6.7351 6.7351 7.1109 7.1109 7.1416 7.1416 7.5169 7.5169 7.6911 7.6911 7.8224 7.8224 7.8647 7.8647 7.8938 7.8938 7.9746 7.9746 8.2618 8.2618 8.2912 8.2912 8.4390 8.4390 8.5647 8.5647 8.8408 8.8408 9.1329 9.1329 9.3207 9.3207 9.3914 9.3914 9.5734 9.5734 9.6072 9.6072 9.7443 9.7443 9.8379 9.8379 9.9127 9.9127 10.0071 10.0071 10.1191 10.1191 10.1568 10.1568 10.3507 10.3507 10.4071 10.4071 11.1282 11.1282 11.4497 11.4497 11.6055 11.6055 11.7614 11.7614 12.0325 12.0325 12.2044 12.2044 12.7847 12.7847 12.8659 12.8659 13.0139 13.0139 13.0551 13.0551 13.1023 13.1023 13.4213 13.4213 14.4462 14.4462 14.6609 14.6609 14.7291 14.7291 14.8490 14.8490 16.3479 16.3479 16.3708 16.3708 16.7851 16.7851 16.8410 16.8410 17.3556 17.3556 17.4042 17.4042 17.6980 17.6980 17.7157 17.7157 18.4087 18.4087 18.5107 18.5107 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 0.9988 0.9988 0.6787 0.6787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22004 PWs) bands (ev): -60.1704 -60.1704 -60.1702 -60.1702 -60.1044 -60.1044 -60.1043 -60.1043 -32.8120 -32.8120 -32.8099 -32.8099 -32.6708 -32.6708 -32.6687 -32.6687 -29.8149 -29.8149 -29.8116 -29.8116 -29.4962 -29.4962 -29.4926 -29.4926 -29.4827 -29.4827 -29.4794 -29.4794 -29.4095 -29.4095 -29.4058 -29.4058 -14.0778 -14.0778 -14.0600 -14.0600 -13.8053 -13.8053 -13.8006 -13.8006 -6.4259 -6.4259 -6.2452 -6.2452 -5.9740 -5.9740 -5.8327 -5.8327 -5.7645 -5.7645 -5.7573 -5.7573 -5.6673 -5.6673 -5.5826 -5.5826 -5.5495 -5.5495 -5.4167 -5.4167 -5.3232 -5.3232 -5.2650 -5.2650 -0.6629 -0.6629 -0.6537 -0.6537 -0.4369 -0.4369 -0.3514 -0.3514 1.1668 1.1668 1.2008 1.2008 1.3378 1.3378 1.3710 1.3710 1.4179 1.4179 1.5641 1.5641 1.6244 1.6244 1.6763 1.6763 5.8159 5.8159 5.8877 5.8877 5.9109 5.9109 5.9858 5.9858 6.0160 6.0160 6.0538 6.0538 6.5595 6.5595 6.7296 6.7296 6.7459 6.7459 6.8798 6.8798 6.9040 6.9040 6.9685 6.9685 7.1446 7.1446 7.4178 7.4178 7.5065 7.5065 7.6929 7.6929 7.8050 7.8050 7.9633 7.9633 8.4241 8.4241 8.5564 8.5564 8.6591 8.6591 8.7388 8.7388 8.8325 8.8325 8.8604 8.8604 9.1238 9.1238 9.2402 9.2402 9.3035 9.3035 9.4310 9.4310 9.4901 9.4901 9.7446 9.7446 9.8486 9.8486 9.9510 9.9510 10.0345 10.0345 10.0692 10.0692 10.2147 10.2147 10.3623 10.3623 11.4186 11.4186 11.5302 11.5302 11.9055 11.9055 11.9467 11.9467 12.2112 12.2112 12.3577 12.3577 12.4368 12.4368 12.6569 12.6569 12.9057 12.9057 13.0127 13.0127 13.0928 13.0928 13.3972 13.3972 14.2649 14.2649 14.5691 14.5691 15.1351 15.1351 15.3428 15.3428 15.9023 15.9023 15.9255 15.9255 16.8687 16.8687 16.8921 16.8921 17.6851 17.6851 18.1341 18.1341 18.1468 18.1468 18.3552 18.3552 18.3821 18.3821 18.5845 18.5845 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 0.1014 0.1014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2010 ( 22002 PWs) bands (ev): -60.1703 -60.1703 -60.1703 -60.1703 -60.1044 -60.1044 -60.1043 -60.1043 -32.8115 -32.8115 -32.8104 -32.8104 -32.6703 -32.6703 -32.6692 -32.6692 -29.8141 -29.8141 -29.8124 -29.8124 -29.4958 -29.4958 -29.4936 -29.4936 -29.4818 -29.4818 -29.4797 -29.4797 -29.4086 -29.4086 -29.4067 -29.4067 -14.0734 -14.0734 -14.0645 -14.0645 -13.8041 -13.8041 -13.8017 -13.8017 -6.4022 -6.4022 -6.3220 -6.3220 -5.9226 -5.9226 -5.8552 -5.8552 -5.7915 -5.7915 -5.7461 -5.7461 -5.5934 -5.5934 -5.5327 -5.5327 -5.5000 -5.5000 -5.4385 -5.4385 -5.3724 -5.3724 -5.3299 -5.3299 -0.6637 -0.6637 -0.6486 -0.6486 -0.4189 -0.4189 -0.3759 -0.3759 1.1742 1.1742 1.1934 1.1934 1.3454 1.3454 1.3653 1.3653 1.4434 1.4434 1.5141 1.5141 1.6362 1.6362 1.6939 1.6939 5.7928 5.7928 5.8463 5.8463 5.9463 5.9463 5.9987 5.9987 6.0766 6.0766 6.1448 6.1448 6.4954 6.4954 6.5538 6.5538 6.6891 6.6891 6.8151 6.8151 6.9343 6.9343 7.0371 7.0371 7.2643 7.2643 7.5725 7.5725 7.6433 7.6433 7.7775 7.7775 7.8264 7.8264 7.8721 7.8721 8.3752 8.3752 8.4215 8.4215 8.5090 8.5090 8.6174 8.6174 8.7596 8.7596 8.9130 8.9130 9.0599 9.0599 9.1926 9.1926 9.3614 9.3614 9.4994 9.4994 9.7156 9.7156 9.7620 9.7620 9.7932 9.7932 9.8694 9.8694 10.0468 10.0468 10.0730 10.0730 10.2535 10.2535 10.2811 10.2811 11.3075 11.3075 11.4137 11.4137 11.9518 11.9518 12.0219 12.0219 12.2725 12.2725 12.3653 12.3653 12.6394 12.6394 12.7305 12.7305 12.8509 12.8509 12.9868 12.9868 13.0763 13.0763 13.2754 13.2754 14.4302 14.4302 14.5837 14.5837 15.1150 15.1150 15.2332 15.2332 15.9437 15.9437 16.0217 16.0217 16.8222 16.8222 16.9102 16.9102 17.7355 17.7355 17.9154 17.9154 18.1144 18.1144 18.1669 18.1669 18.5361 18.5361 18.6766 18.6766 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 0.8636 0.8636 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21972 PWs) bands (ev): -60.1703 -60.1703 -60.1703 -60.1703 -60.1043 -60.1043 -60.1043 -60.1043 -32.8109 -32.8109 -32.8109 -32.8109 -32.6698 -32.6698 -32.6698 -32.6698 -29.8133 -29.8133 -29.8132 -29.8132 -29.4950 -29.4950 -29.4939 -29.4939 -29.4814 -29.4814 -29.4807 -29.4807 -29.4078 -29.4078 -29.4075 -29.4075 -14.0729 -14.0729 -14.0587 -14.0587 -13.8036 -13.8036 -13.8033 -13.8033 -6.3516 -6.3516 -6.3467 -6.3467 -5.8891 -5.8891 -5.8884 -5.8884 -5.8593 -5.8593 -5.8275 -5.8275 -5.5988 -5.5988 -5.5873 -5.5873 -5.5308 -5.5308 -5.4246 -5.4246 -5.2979 -5.2979 -5.2778 -5.2778 -0.6272 -0.6272 -0.6179 -0.6179 -0.3864 -0.3864 -0.3756 -0.3756 1.2791 1.2791 1.2905 1.2905 1.3171 1.3171 1.3831 1.3831 1.4822 1.4822 1.5351 1.5351 1.6471 1.6471 1.6633 1.6633 5.8885 5.8885 5.9237 5.9237 6.0201 6.0201 6.0490 6.0490 6.0639 6.0639 6.0872 6.0872 6.3255 6.3255 6.6774 6.6774 6.6849 6.6849 6.7574 6.7574 6.8558 6.8558 6.8814 6.8814 7.1231 7.1231 7.3343 7.3343 7.3423 7.3423 7.7316 7.7316 7.7784 7.7784 7.8082 7.8082 8.4390 8.4390 8.5032 8.5032 8.7933 8.7933 8.8007 8.8007 8.9366 8.9366 8.9373 8.9373 8.9890 8.9890 9.3297 9.3297 9.3618 9.3618 9.4358 9.4358 9.5616 9.5616 9.5689 9.5689 9.5713 9.5713 9.9228 9.9228 9.9355 9.9355 10.0813 10.0813 10.0914 10.0914 10.3037 10.3037 11.7737 11.7737 11.7769 11.7769 11.9532 11.9532 11.9871 11.9871 12.0390 12.0390 12.2524 12.2524 12.3853 12.3853 12.6607 12.6607 12.7938 12.7938 13.0805 13.0805 13.2004 13.2004 13.2226 13.2226 14.1608 14.1608 14.3177 14.3177 15.5126 15.5126 15.5521 15.5521 15.6711 15.6711 15.7073 15.7073 16.9459 16.9459 16.9931 16.9931 18.0164 18.0164 18.0251 18.0251 18.3009 18.3009 18.3536 18.3536 18.4087 18.4087 19.0468 19.0469 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2010 ( 22068 PWs) bands (ev): -60.1703 -60.1703 -60.1703 -60.1703 -60.1043 -60.1043 -60.1043 -60.1043 -32.8110 -32.8110 -32.8110 -32.8110 -32.6698 -32.6698 -32.6698 -32.6698 -29.8134 -29.8134 -29.8133 -29.8133 -29.4956 -29.4956 -29.4939 -29.4939 -29.4814 -29.4814 -29.4801 -29.4801 -29.4078 -29.4078 -29.4077 -29.4077 -14.0693 -14.0693 -14.0622 -14.0622 -13.8035 -13.8035 -13.8032 -13.8032 -6.3696 -6.3696 -6.3635 -6.3635 -5.8843 -5.8843 -5.8786 -5.8786 -5.8508 -5.8508 -5.8348 -5.8348 -5.5294 -5.5294 -5.5127 -5.5127 -5.5034 -5.5034 -5.4521 -5.4521 -5.3600 -5.3600 -5.3440 -5.3440 -0.6320 -0.6320 -0.6091 -0.6091 -0.3873 -0.3873 -0.3807 -0.3807 1.2778 1.2778 1.2947 1.2947 1.3200 1.3200 1.3867 1.3867 1.4452 1.4452 1.5404 1.5404 1.6294 1.6294 1.7244 1.7244 5.7647 5.7647 5.7925 5.7925 5.9513 5.9513 5.9707 5.9707 6.1293 6.1293 6.1357 6.1357 6.5819 6.5819 6.6397 6.6397 6.6654 6.6654 6.8026 6.8026 6.8113 6.8113 6.8674 6.8674 7.1910 7.1910 7.5886 7.5886 7.6101 7.6101 7.6135 7.6135 7.7904 7.7904 7.8203 7.8203 8.4997 8.4997 8.5519 8.5519 8.6540 8.6540 8.6786 8.6786 8.7922 8.7922 8.8150 8.8150 8.9589 8.9589 9.2762 9.2762 9.2856 9.2856 9.3194 9.3194 9.5107 9.5107 9.5420 9.5420 9.6628 9.6628 9.9892 9.9892 10.0068 10.0068 10.0561 10.0561 10.1853 10.1853 10.2040 10.2040 11.5650 11.5650 11.5963 11.5963 11.9618 11.9618 12.0385 12.0385 12.2910 12.2910 12.3437 12.3437 12.6071 12.6071 12.7132 12.7132 12.7287 12.7287 12.9937 12.9937 13.1471 13.1471 13.1512 13.1512 14.4037 14.4037 14.4830 14.4830 15.5093 15.5093 15.5472 15.5472 15.7764 15.7764 15.8101 15.8101 16.7145 16.7145 16.7349 16.7349 17.9850 17.9850 17.9894 17.9894 18.3382 18.3382 18.3897 18.3897 18.5880 18.5880 18.8668 18.8675 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.8760 ev ! total energy = -1394.29844105 Ry Harris-Foulkes estimate = -1394.29844105 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -552.78930260 Ry hartree contribution = 381.82188635 Ry xc contribution = -251.67781688 Ry ewald contribution = -971.65242265 Ry smearing contrib. (-TS) = -0.00078526 Ry convergence has been achieved in 15 iterations Writing output data file BaRuO3.save init_run : 7.00s CPU 7.16s WALL ( 1 calls) electrons : 415.44s CPU 418.15s WALL ( 1 calls) Called by init_run: wfcinit : 6.57s CPU 6.65s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 367.35s CPU 369.55s WALL ( 15 calls) sum_band : 45.89s CPU 46.33s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 1.90s CPU 1.93s WALL ( 16 calls) mix_rho : 0.15s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.57s WALL ( 434 calls) cegterg : 359.66s CPU 361.68s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.69s CPU 1.70s WALL ( 210 calls) addusdens : 0.68s CPU 0.68s WALL ( 15 calls) Called by *egterg: h_psi : 215.13s CPU 217.07s WALL ( 1023 calls) s_psi : 14.82s CPU 14.84s WALL ( 1023 calls) g_psi : 0.26s CPU 0.30s WALL ( 799 calls) cdiaghg : 87.88s CPU 88.19s WALL ( 1009 calls) cegterg:over : 18.48s CPU 18.57s WALL ( 799 calls) cegterg:upda : 13.44s CPU 13.33s WALL ( 799 calls) cegterg:last : 5.31s CPU 5.29s WALL ( 210 calls) cdiaghg:chol : 4.12s CPU 4.14s WALL ( 1009 calls) cdiaghg:inve : 3.72s CPU 3.68s WALL ( 1009 calls) cdiaghg:para : 6.88s CPU 7.10s WALL ( 2018 calls) Called by h_psi: h_psi:vloc : 180.61s CPU 182.40s WALL ( 1023 calls) h_psi:vnl : 33.83s CPU 33.97s WALL ( 1023 calls) add_vuspsi : 16.62s CPU 16.68s WALL ( 1023 calls) General routines calbec : 23.60s CPU 23.66s WALL ( 1233 calls) fft : 0.39s CPU 0.38s WALL ( 480 calls) ffts : 0.09s CPU 0.11s WALL ( 124 calls) fftw : 209.83s CPU 211.80s WALL ( 561652 calls) interpolate : 0.20s CPU 0.20s WALL ( 124 calls) Parallel routines fft_scatter : 131.46s CPU 131.92s WALL ( 562256 calls) PWSCF : 7m17.03s CPU 7m26.06s WALL This run was terminated on: 22:47:45 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=