Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2: 2 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 74 40 11 5059 2036 303 Max 76 41 12 5064 2053 308 Sum 2677 1459 421 182191 73677 10997 bravais-lattice index = 14 lattice parameter (alat) = 9.8039 a.u. unit-cell volume = 1337.8314 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 402.0000 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)= 9.803898 celldm(2)= 1.000000 celldm(3)= 1.639360 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 1.639360 ) 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 0.609994 ) PseudoPot. # 1 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -0.8196800 ) 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 ) ( 0.8196800 ) 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 ) ( -0.8196800 ) 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 ) ( -0.8196800 ) 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 ) ( 0.8196800 ) 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 ) ( 0.8196800 ) 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 ) ( 0.8196800 ) 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 ) ( -0.8196800 ) 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 ) ( 0.8196800 ) 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 ) ( 0.8196800 ) 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 ) ( -0.8196800 ) 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 ) ( -0.8196800 ) 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 0.2033314), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2033314), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2033314), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2033314), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2033314), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2033314), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2033314), 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: 182191 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 73677 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 542, 206) NL pseudopotentials 1.69 Mb ( 271, 408) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 5064) G-vector shells 0.02 Mb ( 2372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.81 Mb ( 542, 824) Each subspace H/S matrix 0.65 Mb ( 206, 206) Each matrix 2.56 Mb ( 408, 2, 206) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 171.98772, renormalised to 172.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.3 total cpu time spent up to now is 40.1 secs total energy = -1990.39459753 Ry Harris-Foulkes estimate = -1990.65160052 Ry estimated scf accuracy < 0.41619169 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.1 total cpu time spent up to now is 59.0 secs total energy = -1990.43490101 Ry Harris-Foulkes estimate = -1990.52975601 Ry estimated scf accuracy < 0.14804881 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-05, avg # of iterations = 5.7 total cpu time spent up to now is 86.7 secs total energy = -1990.40445313 Ry Harris-Foulkes estimate = -1990.58709800 Ry estimated scf accuracy < 0.81480471 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-05, avg # of iterations = 5.3 total cpu time spent up to now is 110.1 secs total energy = -1990.49810210 Ry Harris-Foulkes estimate = -1990.50135044 Ry estimated scf accuracy < 0.00858533 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 4.6 total cpu time spent up to now is 129.7 secs total energy = -1990.49641435 Ry Harris-Foulkes estimate = -1990.50435935 Ry estimated scf accuracy < 0.03935564 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 4.4 total cpu time spent up to now is 147.0 secs total energy = -1990.50016848 Ry Harris-Foulkes estimate = -1990.50028900 Ry estimated scf accuracy < 0.00028623 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 5.4 total cpu time spent up to now is 169.6 secs total energy = -1990.50032522 Ry Harris-Foulkes estimate = -1990.50033091 Ry estimated scf accuracy < 0.00002655 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.3 total cpu time spent up to now is 183.0 secs total energy = -1990.50032654 Ry Harris-Foulkes estimate = -1990.50032767 Ry estimated scf accuracy < 0.00000496 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 4.3 total cpu time spent up to now is 198.8 secs total energy = -1990.50032738 Ry Harris-Foulkes estimate = -1990.50032739 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 5.0 total cpu time spent up to now is 231.9 secs total energy = -1990.50032745 Ry Harris-Foulkes estimate = -1990.50032746 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.1 total cpu time spent up to now is 243.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9211 PWs) bands (ev): -66.7370 -66.7370 -66.7235 -66.7235 -66.6326 -66.6326 -66.6326 -66.6326 -66.6325 -66.6325 -66.6325 -66.6325 -66.5896 -66.5896 -66.5757 -66.5757 -35.1560 -35.1560 -35.1533 -35.1533 -35.1378 -35.1378 -35.1370 -35.1370 -35.0762 -35.0762 -34.9951 -34.9951 -34.9330 -34.9330 -34.8506 -34.8506 -29.9291 -29.9291 -29.9157 -29.9157 -29.8878 -29.8878 -29.8739 -29.8739 -23.5300 -23.5300 -23.4772 -23.4772 -23.2268 -23.2268 -23.1849 -23.1849 -23.1803 -23.1803 -23.1112 -23.1112 -22.9329 -22.9329 -22.9135 -22.9135 -22.7826 -22.7826 -22.7517 -22.7517 -22.5990 -22.5990 -22.5735 -22.5735 -22.5299 -22.5299 -22.4593 -22.4593 -22.4409 -22.4409 -22.4050 -22.4050 -8.9530 -8.9530 -8.9215 -8.9215 -8.8634 -8.8634 -8.8123 -8.8123 -8.4582 -8.4582 -8.4560 -8.4560 -8.4475 -8.4475 -8.3878 -8.3878 -8.3587 -8.3587 -8.3051 -8.3051 -8.2963 -8.2963 -8.2835 -8.2835 10.0767 10.0767 11.3430 11.3430 12.6453 12.6453 12.6710 12.6710 13.5781 13.5781 13.6201 13.6201 13.9092 13.9092 14.0566 14.0566 14.1333 14.1333 14.2408 14.2408 14.3048 14.3048 14.4696 14.4696 14.5184 14.5184 14.8231 14.8231 15.0877 15.0877 15.1755 15.1755 15.5737 15.5737 15.8053 15.8053 16.0644 16.0644 16.2555 16.2555 16.4100 16.4100 16.4302 16.4302 16.6857 16.6857 17.0250 17.0250 17.2724 17.2724 17.2799 17.2799 18.7501 18.7501 18.8460 18.8460 18.8716 18.8716 19.0030 19.0030 19.2035 19.2035 19.2108 19.2108 19.2185 19.2185 19.2810 19.2810 19.2840 19.2840 19.3984 19.3984 19.4188 19.4188 19.4915 19.4915 19.6771 19.6771 19.7027 19.7027 19.8261 19.8261 19.8333 19.8333 19.9925 19.9925 20.0975 20.0975 20.1811 20.1811 20.4201 20.4201 20.5077 20.5077 20.5912 20.5912 21.1739 21.1739 21.5081 21.5081 21.8245 21.8245 21.9055 21.9055 22.2037 22.2037 22.4479 22.4479 22.4702 22.4702 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 0.9998 0.9998 0.9998 0.9998 0.4898 0.4898 0.1761 0.1761 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 ( 9272 PWs) bands (ev): -66.7339 -66.7339 -66.7271 -66.7271 -66.6326 -66.6326 -66.6326 -66.6326 -66.6326 -66.6326 -66.6326 -66.6326 -66.5859 -66.5859 -66.5790 -66.5790 -35.1554 -35.1554 -35.1541 -35.1541 -35.1376 -35.1376 -35.1372 -35.1372 -35.0624 -35.0624 -35.0263 -35.0263 -34.9014 -34.9014 -34.8647 -34.8647 -29.9265 -29.9265 -29.9200 -29.9200 -29.8833 -29.8833 -29.8766 -29.8766 -23.5208 -23.5208 -23.4957 -23.4957 -23.1853 -23.1853 -23.1843 -23.1843 -23.1628 -23.1628 -23.0797 -23.0797 -23.0295 -23.0295 -22.9983 -22.9983 -22.6866 -22.6866 -22.6865 -22.6865 -22.6142 -22.6142 -22.6053 -22.6053 -22.5203 -22.5203 -22.4844 -22.4844 -22.4315 -22.4315 -22.4140 -22.4140 -8.9472 -8.9472 -8.9326 -8.9326 -8.8477 -8.8477 -8.8232 -8.8232 -8.4557 -8.4557 -8.4503 -8.4503 -8.4431 -8.4431 -8.4127 -8.4127 -8.3375 -8.3375 -8.3144 -8.3144 -8.2931 -8.2931 -8.2867 -8.2867 10.3190 10.3190 10.9128 10.9128 12.7999 12.7999 13.0785 13.0785 13.3101 13.3101 13.6659 13.6659 13.7108 13.7108 13.7601 13.7601 13.8929 13.8929 13.9359 13.9359 14.6371 14.6371 14.7224 14.7224 14.7549 14.7549 14.9998 14.9998 15.2264 15.2264 15.2479 15.2479 15.2734 15.2734 15.4881 15.4881 15.6733 15.6733 15.7331 15.7331 16.8483 16.8483 17.3426 17.3426 17.4550 17.4550 17.5094 17.5094 17.5938 17.5938 17.7552 17.7552 18.2283 18.2283 18.2899 18.2899 18.3928 18.3928 18.4828 18.4828 18.5306 18.5306 18.6495 18.6495 19.1945 19.1945 19.2562 19.2562 19.2879 19.2879 19.3698 19.3698 19.6088 19.6088 19.6486 19.6486 19.7663 19.7663 19.7917 19.7917 19.8156 19.8156 19.9437 19.9437 20.0585 20.0585 20.1298 20.1298 20.3653 20.3653 20.4489 20.4489 20.5673 20.5673 20.8237 20.8237 21.3954 21.3954 21.4030 21.4030 21.7125 21.7125 21.8277 21.8277 21.9906 21.9906 22.4311 22.4311 22.5544 22.5544 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 0.9997 0.9997 0.8865 0.8865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9208 PWs) bands (ev): -66.7314 -66.7314 -66.7184 -66.7184 -66.6402 -66.6402 -66.6377 -66.6377 -66.6326 -66.6326 -66.6326 -66.6326 -66.5896 -66.5896 -66.5738 -66.5738 -35.1509 -35.1509 -35.1503 -35.1503 -35.1370 -35.1370 -35.1300 -35.1300 -35.0669 -35.0669 -34.9951 -34.9951 -34.9447 -34.9447 -34.8612 -34.8612 -29.9268 -29.9268 -29.9133 -29.9133 -29.8902 -29.8902 -29.8763 -29.8763 -23.4949 -23.4949 -23.4518 -23.4518 -23.2229 -23.2229 -23.1679 -23.1679 -23.1573 -23.1573 -23.0981 -23.0981 -22.9258 -22.9258 -22.9063 -22.9063 -22.8013 -22.8013 -22.7513 -22.7513 -22.6374 -22.6374 -22.5689 -22.5689 -22.5498 -22.5498 -22.4962 -22.4962 -22.4581 -22.4581 -22.4349 -22.4349 -8.9472 -8.9472 -8.9175 -8.9175 -8.8690 -8.8690 -8.8223 -8.8223 -8.4587 -8.4587 -8.4500 -8.4500 -8.4446 -8.4446 -8.3806 -8.3806 -8.3622 -8.3622 -8.3072 -8.3072 -8.2989 -8.2989 -8.2858 -8.2858 10.3641 10.3641 11.6469 11.6469 12.7809 12.7809 12.8756 12.8756 13.6351 13.6351 13.8131 13.8131 14.0530 14.0530 14.1139 14.1139 14.2067 14.2067 14.3787 14.3787 14.4396 14.4396 14.5934 14.5934 14.6375 14.6375 14.9305 14.9305 15.0321 15.0321 15.2105 15.2105 15.6216 15.6216 15.9097 15.9097 16.2044 16.2044 16.2387 16.2387 16.3165 16.3165 16.4230 16.4230 16.6702 16.6702 16.9143 16.9143 17.0020 17.0020 17.1780 17.1780 17.8548 17.8548 18.2051 18.2051 18.3688 18.3688 18.4073 18.4073 18.7001 18.7001 18.7501 18.7501 18.8266 18.8266 19.1027 19.1027 19.2026 19.2026 19.2611 19.2611 19.4661 19.4661 19.5552 19.5552 19.7007 19.7007 19.8312 19.8312 19.9148 19.9148 19.9779 19.9779 20.1108 20.1108 20.2464 20.2464 20.4420 20.4420 20.6414 20.6414 20.7370 20.7370 20.9819 20.9819 21.2146 21.2146 21.4406 21.4406 21.7450 21.7450 21.8117 21.8117 21.8770 21.8770 22.0535 22.0535 22.1337 22.1337 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 ( 9221 PWs) bands (ev): -66.7284 -66.7284 -66.7219 -66.7219 -66.6397 -66.6397 -66.6385 -66.6385 -66.6326 -66.6326 -66.6326 -66.6326 -66.5852 -66.5852 -66.5774 -66.5774 -35.1504 -35.1504 -35.1502 -35.1502 -35.1349 -35.1349 -35.1313 -35.1313 -35.0566 -35.0566 -35.0257 -35.0257 -34.9118 -34.9118 -34.8751 -34.8751 -29.9242 -29.9242 -29.9178 -29.9178 -29.8856 -29.8856 -29.8790 -29.8790 -23.4874 -23.4874 -23.4670 -23.4670 -23.1838 -23.1838 -23.1688 -23.1688 -23.1406 -23.1406 -23.0694 -23.0694 -23.0236 -23.0236 -22.9862 -22.9862 -22.7171 -22.7171 -22.6767 -22.6767 -22.6509 -22.6509 -22.5902 -22.5902 -22.5470 -22.5470 -22.5113 -22.5113 -22.4605 -22.4605 -22.4424 -22.4424 -8.9419 -8.9419 -8.9281 -8.9281 -8.8541 -8.8541 -8.8319 -8.8319 -8.4569 -8.4569 -8.4510 -8.4510 -8.4343 -8.4343 -8.4059 -8.4059 -8.3399 -8.3399 -8.3170 -8.3170 -8.2950 -8.2950 -8.2886 -8.2886 10.6025 10.6025 11.1957 11.1957 13.0218 13.0218 13.1870 13.1870 13.5113 13.5113 13.7224 13.7224 13.7816 13.7816 13.9117 13.9117 14.0857 14.0857 14.1607 14.1607 14.6777 14.6777 14.7177 14.7177 14.8696 14.8696 15.0884 15.0884 15.2173 15.2173 15.2779 15.2779 15.3499 15.3499 15.5559 15.5559 15.6279 15.6279 15.7563 15.7563 16.8480 16.8480 17.1124 17.1124 17.2989 17.2989 17.3631 17.3631 17.4600 17.4600 17.5932 17.5932 17.7989 17.7989 17.9382 17.9382 18.1044 18.1044 18.2620 18.2620 18.3592 18.3592 18.5078 18.5078 18.8151 18.8151 18.8675 18.8675 19.0548 19.0548 19.1303 19.1303 19.3154 19.3154 19.4150 19.4150 19.5216 19.5216 19.6316 19.6316 19.9002 19.9002 20.0201 20.0201 20.1358 20.1358 20.3862 20.3862 20.4757 20.4757 20.5965 20.5965 20.6907 20.6907 20.8819 20.8819 21.4546 21.4546 21.7021 21.7021 21.8149 21.8149 21.8834 21.8834 21.9805 21.9805 22.2317 22.2317 22.2708 22.2708 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 0.9977 0.9977 0.2196 0.2196 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 = 0.0000 0.3849-0.0000 ( 9208 PWs) bands (ev): -66.7169 -66.7169 -66.7057 -66.7057 -66.6580 -66.6580 -66.6505 -66.6505 -66.6326 -66.6326 -66.6326 -66.6326 -66.5896 -66.5896 -66.5707 -66.5707 -35.1470 -35.1470 -35.1454 -35.1454 -35.1371 -35.1371 -35.1008 -35.1008 -35.0434 -35.0434 -34.9953 -34.9953 -34.9748 -34.9748 -34.8866 -34.8866 -29.9206 -29.9206 -29.9069 -29.9069 -29.8967 -29.8967 -29.8827 -29.8827 -23.4333 -23.4333 -23.3822 -23.3822 -23.2239 -23.2239 -23.1271 -23.1271 -23.0968 -23.0968 -23.0348 -23.0348 -22.9164 -22.9164 -22.8783 -22.8783 -22.8417 -22.8417 -22.7594 -22.7594 -22.7239 -22.7239 -22.6566 -22.6566 -22.5762 -22.5762 -22.5698 -22.5698 -22.5127 -22.5127 -22.4382 -22.4382 -8.9335 -8.9335 -8.9064 -8.9064 -8.8827 -8.8827 -8.8452 -8.8452 -8.4647 -8.4647 -8.4378 -8.4378 -8.4321 -8.4321 -8.3778 -8.3778 -8.3598 -8.3598 -8.3155 -8.3155 -8.3028 -8.3028 -8.2876 -8.2876 11.0891 11.0891 12.3530 12.3530 13.0283 13.0283 13.4371 13.4371 13.7225 13.7225 14.1057 14.1057 14.1760 14.1760 14.2667 14.2667 14.4884 14.4884 14.7613 14.7613 14.8644 14.8644 14.8939 14.8939 15.0182 15.0182 15.1562 15.1562 15.2485 15.2485 15.4789 15.4789 15.6365 15.6365 15.8896 15.8896 16.1678 16.1678 16.2132 16.2132 16.3001 16.3001 16.4544 16.4544 16.5705 16.5705 16.6734 16.6734 16.7179 16.7179 16.8822 16.8822 17.0028 17.0028 17.2241 17.2241 17.4574 17.4574 17.5342 17.5342 17.6642 17.6642 17.7500 17.7500 17.9483 17.9483 18.0435 18.0435 18.7484 18.7484 19.2413 19.2413 19.5086 19.5086 19.5561 19.5561 19.6334 19.6334 19.8117 19.8117 19.9386 19.9386 19.9966 19.9966 20.2653 20.2653 20.4244 20.4244 20.5737 20.5737 20.6982 20.6982 20.9038 20.9038 21.0033 21.0033 21.1045 21.1045 21.4059 21.4059 21.6137 21.6137 21.7577 21.7577 21.8895 21.8895 21.9692 21.9692 22.0561 22.0561 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 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2033 ( 9217 PWs) bands (ev): -66.7141 -66.7141 -66.7086 -66.7086 -66.6567 -66.6567 -66.6531 -66.6531 -66.6326 -66.6326 -66.6326 -66.6326 -66.5841 -66.5841 -66.5748 -66.5748 -35.1461 -35.1461 -35.1454 -35.1454 -35.1286 -35.1286 -35.1097 -35.1097 -35.0396 -35.0396 -35.0235 -35.0235 -34.9370 -34.9370 -34.9004 -34.9004 -29.9183 -29.9183 -29.9123 -29.9123 -29.8913 -29.8913 -29.8851 -29.8851 -23.4234 -23.4234 -23.3991 -23.3991 -23.1874 -23.1874 -23.1372 -23.1372 -23.0800 -23.0800 -23.0152 -23.0152 -23.0034 -23.0034 -22.9482 -22.9482 -22.7706 -22.7706 -22.7328 -22.7328 -22.6938 -22.6938 -22.6369 -22.6369 -22.6196 -22.6196 -22.5562 -22.5562 -22.5079 -22.5079 -22.4596 -22.4596 -8.9289 -8.9289 -8.9170 -8.9170 -8.8694 -8.8694 -8.8522 -8.8522 -8.4609 -8.4609 -8.4497 -8.4497 -8.4166 -8.4166 -8.3934 -8.3934 -8.3450 -8.3450 -8.3251 -8.3251 -8.2975 -8.2975 -8.2903 -8.2903 11.3074 11.3074 11.8669 11.8669 13.3609 13.3609 13.5926 13.5926 13.6905 13.6905 14.0438 14.0438 14.1042 14.1042 14.3917 14.3917 14.4521 14.4521 14.5608 14.5608 14.6852 14.6852 14.7035 14.7035 15.2081 15.2081 15.2819 15.2819 15.4057 15.4057 15.5026 15.5026 15.5527 15.5527 15.6380 15.6380 15.8078 15.8078 15.9993 15.9993 16.3348 16.3348 16.3979 16.3979 16.6934 16.6934 16.9472 16.9472 17.0796 17.0796 17.1740 17.1740 17.2955 17.2955 17.3527 17.3527 17.4861 17.4861 17.5576 17.5576 17.8014 17.8014 17.8445 17.8445 18.0801 18.0801 18.1753 18.1753 18.7390 18.7390 18.8039 18.8039 19.0083 19.0083 19.1907 19.1907 19.3403 19.3403 19.4529 19.4529 19.9475 19.9475 20.0890 20.0890 20.2646 20.2646 20.4608 20.4608 20.6481 20.6481 20.7945 20.7945 20.8821 20.8821 21.0829 21.0829 21.1901 21.1901 21.4180 21.4180 21.5482 21.5482 21.7085 21.7085 21.8653 21.8653 22.0623 22.0623 22.3864 22.3864 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 0.9856 0.9856 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9188 PWs) bands (ev): -66.7050 -66.7050 -66.6963 -66.6963 -66.6712 -66.6712 -66.6599 -66.6599 -66.6326 -66.6326 -66.6326 -66.6326 -66.5896 -66.5896 -66.5693 -66.5693 -35.1458 -35.1458 -35.1435 -35.1435 -35.1374 -35.1374 -35.0761 -35.0761 -35.0285 -35.0285 -34.9977 -34.9977 -34.9951 -34.9951 -34.9033 -34.9033 -29.9156 -29.9156 -29.9019 -29.9019 -29.9018 -29.9018 -29.8878 -29.8878 -23.4156 -23.4156 -23.3121 -23.3121 -23.2473 -23.2473 -23.1178 -23.1178 -23.0240 -23.0240 -22.9524 -22.9524 -22.8961 -22.8961 -22.8678 -22.8678 -22.8551 -22.8551 -22.8352 -22.8352 -22.7883 -22.7883 -22.7189 -22.7189 -22.6165 -22.6165 -22.5925 -22.5925 -22.5185 -22.5185 -22.4371 -22.4371 -8.9232 -8.9232 -8.8971 -8.8971 -8.8925 -8.8925 -8.8610 -8.8610 -8.4674 -8.4674 -8.4337 -8.4337 -8.4223 -8.4223 -8.3834 -8.3834 -8.3542 -8.3542 -8.3128 -8.3128 -8.3119 -8.3119 -8.2871 -8.2871 11.6126 11.6126 12.7352 12.7352 13.1636 13.1636 13.5461 13.5461 14.0903 14.0903 14.1029 14.1029 14.1413 14.1413 14.4861 14.4861 14.8270 14.8270 14.9096 14.9096 15.0524 15.0524 15.0560 15.0560 15.3033 15.3033 15.4796 15.4796 15.6176 15.6176 15.7020 15.7020 15.7937 15.7937 15.9935 15.9935 16.1391 16.1391 16.1814 16.1814 16.2221 16.2221 16.2458 16.2458 16.3915 16.3915 16.4633 16.4633 16.5347 16.5347 16.6111 16.6111 16.6478 16.6478 16.8419 16.8419 16.8856 16.8856 17.0079 17.0079 17.1197 17.1197 17.2885 17.2885 17.3428 17.3428 17.4190 17.4190 18.6487 18.6487 19.2914 19.2914 19.4056 19.4056 19.4225 19.4225 19.6086 19.6086 19.7359 19.7359 19.9602 19.9602 19.9909 19.9909 20.0144 20.0144 20.5046 20.5046 20.6161 20.6161 20.6629 20.6629 20.7994 20.7994 20.8954 20.8954 21.1951 21.1951 21.3602 21.3602 21.5112 21.5112 21.7352 21.7352 21.8810 21.8810 22.0596 22.0596 22.1609 22.1609 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 0.9996 0.9996 0.3608 0.3608 0.1397 0.1397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 ( 9198 PWs) bands (ev): -66.7026 -66.7026 -66.6982 -66.6982 -66.6693 -66.6693 -66.6639 -66.6639 -66.6326 -66.6326 -66.6326 -66.6326 -66.5837 -66.5837 -66.5737 -66.5737 -35.1450 -35.1450 -35.1441 -35.1441 -35.1252 -35.1252 -35.0953 -35.0953 -35.0269 -35.0269 -35.0203 -35.0203 -34.9536 -34.9536 -34.9171 -34.9171 -29.9138 -29.9138 -29.9088 -29.9088 -29.8948 -29.8948 -29.8897 -29.8897 -23.3979 -23.3979 -23.3530 -23.3530 -23.1941 -23.1941 -23.1273 -23.1273 -23.0361 -23.0361 -22.9762 -22.9762 -22.9181 -22.9181 -22.8820 -22.8820 -22.8541 -22.8541 -22.8357 -22.8357 -22.7572 -22.7572 -22.6785 -22.6785 -22.6397 -22.6397 -22.5603 -22.5603 -22.5220 -22.5220 -22.4630 -22.4630 -8.9193 -8.9193 -8.9090 -8.9090 -8.8789 -8.8789 -8.8660 -8.8660 -8.4628 -8.4628 -8.4488 -8.4488 -8.4067 -8.4067 -8.3883 -8.3883 -8.3480 -8.3480 -8.3294 -8.3294 -8.2992 -8.2992 -8.2902 -8.2902 11.7980 11.7980 12.2771 12.2771 13.5214 13.5214 13.5649 13.5649 13.9654 13.9654 14.2758 14.2758 14.3800 14.3800 14.4932 14.4932 14.6377 14.6377 14.7350 14.7350 14.8612 14.8612 14.9481 14.9481 15.3627 15.3627 15.5531 15.5531 15.5684 15.5684 15.7151 15.7151 15.7987 15.7987 15.8524 15.8524 16.0428 16.0428 16.0838 16.0838 16.2041 16.2041 16.2189 16.2189 16.3249 16.3249 16.4107 16.4107 16.5210 16.5210 16.5926 16.5926 16.7005 16.7005 16.8501 16.8501 16.9368 16.9368 17.0723 17.0723 17.4519 17.4519 17.6213 17.6213 17.7974 17.7974 17.8817 17.8817 18.7411 18.7411 18.7936 18.7936 18.9916 18.9916 19.1231 19.1231 19.2889 19.2889 19.4564 19.4564 19.8485 19.8485 19.8774 19.8774 20.3516 20.3516 20.4424 20.4424 20.6551 20.6551 20.8050 20.8050 20.9232 20.9232 20.9498 20.9498 21.1052 21.1052 21.5217 21.5217 21.5926 21.5926 21.6710 21.6710 21.7590 21.7590 22.1801 22.1801 22.2577 22.2577 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 0.9997 0.9997 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9217 PWs) bands (ev): -66.7212 -66.7212 -66.7094 -66.7094 -66.6530 -66.6530 -66.6468 -66.6468 -66.6326 -66.6326 -66.6326 -66.6326 -66.5896 -66.5896 -66.5714 -66.5714 -35.1475 -35.1475 -35.1464 -35.1464 -35.1371 -35.1371 -35.1100 -35.1100 -35.0500 -35.0500 -34.9952 -34.9952 -34.9661 -34.9661 -34.8795 -34.8795 -29.9224 -29.9224 -29.9088 -29.9088 -29.8948 -29.8948 -29.8809 -29.8809 -23.4395 -23.4395 -23.4130 -23.4130 -23.2048 -23.2048 -23.1461 -23.1461 -23.1283 -23.1283 -23.0555 -23.0555 -22.9201 -22.9201 -22.8840 -22.8840 -22.8337 -22.8337 -22.7562 -22.7562 -22.6780 -22.6780 -22.6381 -22.6381 -22.5779 -22.5779 -22.5395 -22.5395 -22.4921 -22.4921 -22.4524 -22.4524 -8.9375 -8.9375 -8.9101 -8.9101 -8.8786 -8.8786 -8.8387 -8.8387 -8.4655 -8.4655 -8.4377 -8.4377 -8.4362 -8.4362 -8.3765 -8.3765 -8.3615 -8.3615 -8.3161 -8.3161 -8.3007 -8.3007 -8.2865 -8.2865 10.8843 10.8843 12.1872 12.1872 12.9672 12.9672 13.2959 13.2959 13.7227 13.7227 13.9635 13.9635 14.1578 14.1578 14.2174 14.2174 14.3872 14.3872 14.5007 14.5007 14.8459 14.8459 14.9367 14.9367 14.9549 14.9549 15.0017 15.0017 15.1152 15.1152 15.3066 15.3066 15.6196 15.6196 16.0476 16.0476 16.1241 16.1241 16.2059 16.2059 16.4026 16.4026 16.4437 16.4437 16.5379 16.5379 16.6739 16.6739 16.7726 16.7726 16.9982 16.9982 17.1530 17.1530 17.4515 17.4515 17.7946 17.7946 17.8645 17.8645 17.9041 17.9041 18.0363 18.0363 18.2672 18.2672 18.3354 18.3354 18.7984 18.7984 19.0740 19.0740 19.1914 19.1914 19.6187 19.6187 19.7241 19.7241 19.9198 19.9198 19.9771 19.9771 20.1279 20.1279 20.2991 20.2991 20.3256 20.3256 20.6299 20.6299 20.7709 20.7709 20.8543 20.8543 21.0492 21.0492 21.3418 21.3418 21.5284 21.5284 21.6432 21.6432 21.6743 21.6743 21.8028 21.8028 22.0004 22.0004 22.1982 22.1982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 ( 9231 PWs) bands (ev): -66.7183 -66.7183 -66.7124 -66.7124 -66.6519 -66.6519 -66.6489 -66.6489 -66.6326 -66.6326 -66.6326 -66.6326 -66.5844 -66.5844 -66.5754 -66.5754 -35.1467 -35.1467 -35.1461 -35.1461 -35.1304 -35.1304 -35.1162 -35.1162 -35.0448 -35.0448 -35.0243 -35.0243 -34.9299 -34.9299 -34.8933 -34.8933 -29.9200 -29.9200 -29.9138 -29.9138 -29.8897 -29.8897 -29.8833 -29.8833 -23.4353 -23.4353 -23.4210 -23.4210 -23.1749 -23.1749 -23.1480 -23.1480 -23.1100 -23.1100 -23.0381 -23.0381 -23.0093 -23.0093 -22.9583 -22.9583 -22.7567 -22.7567 -22.7122 -22.7122 -22.6652 -22.6652 -22.6243 -22.6243 -22.5951 -22.5951 -22.5461 -22.5461 -22.4981 -22.4981 -22.4670 -22.4670 -8.9328 -8.9328 -8.9204 -8.9204 -8.8651 -8.8651 -8.8464 -8.8464 -8.4652 -8.4652 -8.4411 -8.4411 -8.4267 -8.4267 -8.3937 -8.3937 -8.3450 -8.3450 -8.3211 -8.3211 -8.3017 -8.3017 -8.2866 -8.2866 11.1122 11.1122 11.6946 11.6946 13.3457 13.3457 13.4171 13.4171 13.7529 13.7529 13.8615 13.8615 13.9450 13.9450 14.2457 14.2457 14.3549 14.3549 14.4871 14.4871 14.6180 14.6180 14.7548 14.7548 15.1096 15.1096 15.2183 15.2183 15.3117 15.3117 15.3919 15.3919 15.4763 15.4763 15.5687 15.5687 15.7939 15.7939 15.8669 15.8669 16.5611 16.5611 16.5685 16.5685 16.9853 16.9853 17.0958 17.0958 17.2182 17.2182 17.2809 17.2809 17.4391 17.4391 17.5153 17.5153 17.6293 17.6293 17.8193 17.8193 17.9789 17.9789 18.1185 18.1185 18.2445 18.2445 18.4031 18.4031 18.5799 18.5799 18.8372 18.8372 18.9773 18.9773 19.2379 19.2379 19.4079 19.4079 19.5119 19.5119 19.7957 19.7957 19.9960 19.9960 20.3909 20.3909 20.5241 20.5241 20.7321 20.7321 20.7896 20.7896 20.9026 20.9026 21.0299 21.0299 21.3565 21.3565 21.5915 21.5915 21.6868 21.6868 21.7980 21.7980 21.9826 21.9826 22.1262 22.1262 22.3019 22.3019 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 0.3233 0.3233 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 k = 0.1667 0.4811-0.0000 ( 9191 PWs) bands (ev): -66.7050 -66.7050 -66.6963 -66.6963 -66.6712 -66.6712 -66.6599 -66.6599 -66.6326 -66.6326 -66.6326 -66.6326 -66.5896 -66.5896 -66.5693 -66.5693 -35.1451 -35.1451 -35.1436 -35.1436 -35.1375 -35.1375 -35.0771 -35.0771 -35.0279 -35.0279 -34.9985 -34.9985 -34.9946 -34.9946 -34.9032 -34.9032 -29.9156 -29.9156 -29.9020 -29.9020 -29.9016 -29.9016 -29.8878 -29.8878 -23.4051 -23.4051 -23.3403 -23.3403 -23.1902 -23.1902 -23.1432 -23.1432 -23.0557 -23.0557 -22.9723 -22.9723 -22.9099 -22.9099 -22.8823 -22.8823 -22.8420 -22.8420 -22.7995 -22.7995 -22.7542 -22.7542 -22.7068 -22.7068 -22.6470 -22.6470 -22.5775 -22.5775 -22.5101 -22.5101 -22.4593 -22.4593 -8.9236 -8.9236 -8.9003 -8.9003 -8.8900 -8.8900 -8.8599 -8.8599 -8.4724 -8.4724 -8.4267 -8.4267 -8.4254 -8.4254 -8.3771 -8.3771 -8.3571 -8.3571 -8.3229 -8.3229 -8.3073 -8.3073 -8.2838 -8.2838 11.6376 11.6376 12.8944 12.8944 13.1906 13.1906 13.6443 13.6443 13.9102 13.9102 14.0900 14.0900 14.1263 14.1263 14.5305 14.5305 14.5863 14.5863 14.7646 14.7646 14.9846 14.9846 15.1811 15.1811 15.2926 15.2926 15.4433 15.4433 15.4984 15.4984 15.5320 15.5320 15.6488 15.6488 15.7461 15.7461 16.0853 16.0853 16.1839 16.1839 16.2350 16.2350 16.3234 16.3234 16.4083 16.4083 16.4694 16.4694 16.5798 16.5798 16.6440 16.6440 16.7849 16.7849 16.8667 16.8667 16.9963 16.9963 17.1345 17.1345 17.2874 17.2874 17.4807 17.4807 17.6525 17.6525 17.7621 17.7621 18.5495 18.5495 18.8244 18.8244 19.1587 19.1587 19.3897 19.3897 19.5145 19.5145 19.5983 19.5983 20.0424 20.0424 20.1365 20.1365 20.3825 20.3825 20.4817 20.4817 20.5892 20.5892 20.7874 20.7874 20.8912 20.8912 21.0865 21.0865 21.3568 21.3568 21.4646 21.4646 21.5257 21.5257 21.7876 21.7876 21.9156 21.9156 22.0436 22.0436 22.1897 22.1897 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 0.6447 0.6447 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 k = 0.1667 0.4811 0.2033 ( 9216 PWs) bands (ev): -66.7026 -66.7026 -66.6982 -66.6982 -66.6693 -66.6693 -66.6639 -66.6639 -66.6326 -66.6326 -66.6326 -66.6326 -66.5837 -66.5837 -66.5737 -66.5737 -35.1448 -35.1448 -35.1437 -35.1437 -35.1255 -35.1255 -35.0957 -35.0957 -35.0269 -35.0269 -35.0204 -35.0204 -34.9535 -34.9535 -34.9170 -34.9170 -29.9138 -29.9138 -29.9088 -29.9088 -29.8948 -29.8948 -29.8897 -29.8897 -23.3939 -23.3939 -23.3552 -23.3552 -23.1731 -23.1731 -23.1279 -23.1279 -23.0618 -23.0618 -22.9994 -22.9994 -22.9454 -22.9454 -22.8956 -22.8956 -22.8358 -22.8358 -22.7908 -22.7908 -22.7331 -22.7331 -22.6856 -22.6856 -22.6301 -22.6301 -22.5565 -22.5565 -22.5289 -22.5289 -22.4826 -22.4826 -8.9201 -8.9201 -8.9096 -8.9096 -8.8789 -8.8789 -8.8647 -8.8647 -8.4720 -8.4720 -8.4351 -8.4351 -8.4167 -8.4167 -8.3776 -8.3776 -8.3540 -8.3540 -8.3258 -8.3258 -8.3092 -8.3092 -8.2829 -8.2829 11.8365 11.8365 12.3610 12.3610 13.4804 13.4804 13.6389 13.6389 14.0247 14.0247 14.2336 14.2336 14.3463 14.3463 14.4130 14.4130 14.5982 14.5982 14.6825 14.6825 14.8201 14.8201 14.8891 14.8891 15.2667 15.2667 15.4384 15.4384 15.5169 15.5169 15.6172 15.6172 15.7015 15.7015 15.7891 15.7891 15.8585 15.8585 15.9805 15.9805 16.1859 16.1859 16.2254 16.2254 16.3468 16.3468 16.4378 16.4378 16.5640 16.5640 16.6500 16.6500 16.8789 16.8789 17.0999 17.0999 17.1950 17.1950 17.4034 17.4034 17.5931 17.5931 17.7169 17.7169 17.8901 17.8901 17.9859 17.9859 18.4705 18.4705 18.6179 18.6179 18.8092 18.8092 19.0575 19.0575 19.3607 19.3607 19.5009 19.5009 19.6265 19.6265 19.8129 19.8129 20.4832 20.4832 20.6310 20.6310 20.7482 20.7482 20.8342 20.8342 21.0122 21.0122 21.2221 21.2221 21.3279 21.3279 21.4784 21.4784 21.6173 21.6173 21.6889 21.6889 21.7743 21.7743 21.9954 21.9954 22.3440 22.3440 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 0.9387 0.9387 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9228 PWs) bands (ev): -66.6889 -66.6889 -66.6889 -66.6889 -66.6880 -66.6880 -66.6675 -66.6675 -66.6326 -66.6326 -66.6326 -66.6326 -66.5896 -66.5896 -66.5688 -66.5688 -35.1441 -35.1441 -35.1425 -35.1425 -35.1380 -35.1380 -35.0568 -35.0568 -35.0205 -35.0205 -35.0159 -35.0159 -34.9951 -34.9951 -34.9133 -34.9133 -29.9089 -29.9089 -29.9086 -29.9086 -29.8950 -29.8950 -29.8947 -29.8947 -23.3927 -23.3927 -23.3092 -23.3092 -23.1874 -23.1874 -23.1141 -23.1141 -23.0400 -23.0400 -22.9973 -22.9973 -22.8937 -22.8937 -22.8668 -22.8668 -22.8560 -22.8560 -22.7958 -22.7958 -22.7597 -22.7597 -22.7348 -22.7348 -22.6827 -22.6827 -22.5882 -22.5882 -22.5060 -22.5060 -22.4834 -22.4834 -8.9143 -8.9142 -8.9064 -8.9064 -8.8856 -8.8856 -8.8710 -8.8710 -8.4775 -8.4775 -8.4268 -8.4268 -8.4155 -8.4155 -8.3706 -8.3706 -8.3599 -8.3599 -8.3310 -8.3310 -8.3081 -8.3081 -8.2807 -8.2807 12.0757 12.0757 13.2894 13.2894 13.4147 13.4147 13.5350 13.5350 13.9751 13.9751 14.2440 14.2440 14.3067 14.3067 14.4104 14.4104 14.6635 14.6635 14.6662 14.6662 15.0205 15.0205 15.1195 15.1195 15.3362 15.3362 15.4305 15.4305 15.4875 15.4875 15.6269 15.6269 15.6333 15.6333 15.6911 15.6911 15.8369 15.8369 15.9244 15.9244 15.9600 15.9600 16.1784 16.1784 16.2349 16.2349 16.3146 16.3146 16.6195 16.6195 16.7280 16.7280 16.7976 16.7976 16.9875 16.9875 17.0913 17.0913 17.2401 17.2401 17.3256 17.3256 17.3671 17.3671 17.6786 17.6786 17.7526 17.7526 18.6082 18.6082 18.6703 18.6703 18.7261 18.7261 18.8404 18.8404 19.1836 19.1836 19.4324 19.4324 20.2907 20.2907 20.3556 20.3556 20.4900 20.4900 20.6042 20.6042 20.7538 20.7538 20.8164 20.8164 21.0747 21.0747 21.1550 21.1550 21.2236 21.2236 21.3530 21.3530 21.5905 21.5905 21.9233 21.9233 21.9616 21.9616 21.9926 21.9926 22.1099 22.1099 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 0.0730 0.0730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 ( 9177 PWs) bands (ev): -66.6889 -66.6889 -66.6889 -66.6889 -66.6836 -66.6836 -66.6735 -66.6735 -66.6326 -66.6326 -66.6326 -66.6326 -66.5834 -66.5834 -66.5732 -66.5732 -35.1440 -35.1440 -35.1427 -35.1427 -35.1242 -35.1242 -35.0880 -35.0880 -35.0201 -35.0201 -35.0159 -35.0159 -34.9638 -34.9638 -34.9273 -34.9273 -29.9090 -29.9090 -29.9086 -29.9086 -29.8950 -29.8950 -29.8946 -29.8946 -23.3817 -23.3817 -23.3228 -23.3228 -23.1768 -23.1768 -23.0922 -23.0922 -23.0530 -23.0530 -23.0153 -23.0153 -22.9389 -22.9389 -22.8646 -22.8646 -22.8295 -22.8295 -22.7927 -22.7927 -22.7886 -22.7886 -22.7249 -22.7249 -22.6171 -22.6171 -22.5643 -22.5643 -22.5371 -22.5371 -22.5077 -22.5077 -8.9143 -8.9143 -8.9052 -8.9052 -8.8849 -8.8849 -8.8719 -8.8719 -8.4780 -8.4780 -8.4284 -8.4284 -8.4147 -8.4147 -8.3648 -8.3648 -8.3601 -8.3601 -8.3320 -8.3320 -8.3137 -8.3137 -8.2786 -8.2786 12.2632 12.2632 12.7837 12.7837 13.4413 13.4413 13.5799 13.5799 14.1979 14.1979 14.2389 14.2389 14.5501 14.5501 14.5823 14.5823 14.6081 14.6081 14.6652 14.6652 15.1430 15.1430 15.1711 15.1711 15.2267 15.2267 15.3256 15.3256 15.3700 15.3700 15.4059 15.4059 15.6440 15.6440 15.6598 15.6598 15.7858 15.7858 15.8819 15.8819 15.9185 15.9185 15.9887 15.9887 15.9948 15.9948 16.2419 16.2419 16.5401 16.5401 16.6466 16.6466 17.0522 17.0522 17.1835 17.1835 17.3077 17.3077 17.4221 17.4221 17.6483 17.6483 17.6602 17.6602 17.8308 17.8308 17.9692 17.9692 18.3720 18.3720 18.4495 18.4495 18.6392 18.6392 18.8694 18.8694 18.9922 18.9922 19.3065 19.3065 19.7291 19.7291 19.8080 19.8080 20.6042 20.6042 20.7019 20.7019 20.9488 20.9488 21.0118 21.0118 21.0935 21.0935 21.2999 21.2999 21.3364 21.3364 21.3720 21.3720 21.6731 21.6731 21.7799 21.7799 21.8769 21.8769 21.8951 21.8951 22.1443 22.1443 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.3978 ev ! total energy = -1990.50032745 Ry Harris-Foulkes estimate = -1990.50032745 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -478.34352095 Ry hartree contribution = 325.38268816 Ry xc contribution = -375.83360717 Ry ewald contribution = -1461.70522353 Ry smearing contrib. (-TS) = -0.00066396 Ry convergence has been achieved in 11 iterations Writing output data file ScOs2.save init_run : 4.88s CPU 5.18s WALL ( 1 calls) electrons : 230.56s CPU 235.85s WALL ( 1 calls) Called by init_run: wfcinit : 4.32s CPU 4.51s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 207.32s CPU 210.31s WALL ( 12 calls) sum_band : 20.67s CPU 21.96s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 2.48s CPU 3.56s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.34s WALL ( 350 calls) cegterg : 200.40s CPU 203.25s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.69s CPU 2.70s WALL ( 168 calls) addusdens : 1.30s CPU 2.41s WALL ( 12 calls) Called by *egterg: h_psi : 88.62s CPU 89.56s WALL ( 862 calls) s_psi : 15.12s CPU 15.10s WALL ( 862 calls) g_psi : 0.19s CPU 0.20s WALL ( 680 calls) cdiaghg : 73.82s CPU 75.00s WALL ( 834 calls) cegterg:over : 10.24s CPU 10.24s WALL ( 680 calls) cegterg:upda : 8.09s CPU 8.12s WALL ( 680 calls) cegterg:last : 3.25s CPU 3.25s WALL ( 170 calls) cdiaghg:chol : 5.00s CPU 5.10s WALL ( 834 calls) cdiaghg:inve : 3.90s CPU 3.96s WALL ( 834 calls) cdiaghg:para : 7.42s CPU 7.51s WALL ( 1668 calls) Called by h_psi: h_psi:vloc : 65.21s CPU 65.98s WALL ( 862 calls) h_psi:vnl : 22.99s CPU 23.16s WALL ( 862 calls) add_vuspsi : 12.49s CPU 12.61s WALL ( 862 calls) General routines calbec : 14.25s CPU 14.29s WALL ( 1030 calls) fft : 0.28s CPU 0.26s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 71.12s CPU 72.34s WALL ( 457052 calls) interpolate : 0.09s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 24.38s CPU 24.13s WALL ( 457514 calls) PWSCF : 4m 1.27s CPU 4m 8.73s WALL This run was terminated on: 21: 6:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=