Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:42 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 21 6 1504 1097 158 Max 27 22 7 1511 1117 168 Sum 1879 1519 433 108393 79657 11801 bravais-lattice index = 14 lattice parameter (alat) = 10.0288 a.u. unit-cell volume = 1446.1606 (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 = 270.0000 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)= 10.028776 celldm(2)= 1.000000 celldm(3)= 1.655549 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 1.655549 ) 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 0.604029 ) 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 ) ( 0.8277746 ) 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 0.2013430), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2013430), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2013430), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2013430), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2013430), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2013430), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2013430), 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: 108393 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 79657 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 292, 206) NL pseudopotentials 0.91 Mb ( 146, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1506) G-vector shells 0.01 Mb ( 735) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.67 Mb ( 292, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.56 Mb ( 408, 2, 206) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 171.98169, renormalised to 172.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 53.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.9 total cpu time spent up to now is 38.5 secs total energy = -1932.74683155 Ry Harris-Foulkes estimate = -1933.04204367 Ry estimated scf accuracy < 0.46050826 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.4 total cpu time spent up to now is 60.8 secs total energy = -1932.60074675 Ry Harris-Foulkes estimate = -1933.11105898 Ry estimated scf accuracy < 1.30208909 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.7 total cpu time spent up to now is 81.5 secs total energy = -1932.80156456 Ry Harris-Foulkes estimate = -1932.97310689 Ry estimated scf accuracy < 0.61555850 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.6 total cpu time spent up to now is 96.0 secs total energy = -1932.84527595 Ry Harris-Foulkes estimate = -1932.95642664 Ry estimated scf accuracy < 0.53460577 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 109.1 secs total energy = -1932.90190386 Ry Harris-Foulkes estimate = -1932.90253751 Ry estimated scf accuracy < 0.00283210 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 6.4 total cpu time spent up to now is 137.0 secs total energy = -1932.90358828 Ry Harris-Foulkes estimate = -1932.90390301 Ry estimated scf accuracy < 0.00109012 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 150.2 secs total energy = -1932.90365963 Ry Harris-Foulkes estimate = -1932.90368872 Ry estimated scf accuracy < 0.00012794 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-08, avg # of iterations = 3.0 total cpu time spent up to now is 165.4 secs total energy = -1932.90367136 Ry Harris-Foulkes estimate = -1932.90367455 Ry estimated scf accuracy < 0.00001004 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 3.3 total cpu time spent up to now is 182.4 secs total energy = -1932.90367344 Ry Harris-Foulkes estimate = -1932.90367348 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 2.7 total cpu time spent up to now is 198.3 secs total energy = -1932.90367348 Ry Harris-Foulkes estimate = -1932.90367348 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-12, avg # of iterations = 2.9 total cpu time spent up to now is 213.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9945 PWs) bands (ev): -66.5144 -66.5144 -66.5078 -66.5078 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.3496 -66.3496 -66.3429 -66.3429 -34.9253 -34.9253 -34.9238 -34.9238 -34.9137 -34.9137 -34.9132 -34.9132 -34.8371 -34.8371 -34.7546 -34.7546 -34.7493 -34.7493 -34.6663 -34.6663 -23.1940 -23.1940 -23.1538 -23.1538 -22.9363 -22.9363 -22.9055 -22.9055 -22.8992 -22.8992 -22.8333 -22.8333 -22.7078 -22.7078 -22.6680 -22.6680 -22.6432 -22.6432 -22.5058 -22.5058 -22.4332 -22.4332 -22.3819 -22.3819 -22.3728 -22.3728 -22.3663 -22.3663 -22.3167 -22.3167 -22.3109 -22.3109 -22.2839 -22.2839 -22.2828 -22.2828 -22.2581 -22.2581 -22.2257 -22.2257 -3.5717 -3.5717 -3.5017 -3.5017 -3.3454 -3.3454 -3.2286 -3.2286 -2.2251 -2.2251 -2.1959 -2.1959 -2.1847 -2.1847 -2.0179 -2.0179 -1.9253 -1.9253 -1.7889 -1.7889 -1.7801 -1.7801 -1.7426 -1.7426 10.6503 10.6503 11.9410 11.9410 13.1364 13.1364 13.3210 13.3210 13.9337 13.9337 13.9922 13.9922 14.3808 14.3808 14.4848 14.4848 14.6096 14.6096 14.7220 14.7220 14.8257 14.8257 15.0955 15.0955 15.1014 15.1014 15.2896 15.2896 15.4842 15.4842 15.5385 15.5385 15.8709 15.8709 16.1144 16.1144 16.2509 16.2509 16.5167 16.5167 16.6893 16.6893 16.7361 16.7361 16.8820 16.8820 17.5356 17.5356 17.5416 17.5416 17.7863 17.7863 18.8586 18.8586 18.9172 18.9172 18.9584 18.9584 18.9704 18.9704 19.2195 19.2195 19.2487 19.2487 19.2678 19.2678 19.2945 19.2945 19.3778 19.3778 19.3866 19.3866 19.5283 19.5283 19.6682 19.6682 19.7000 19.7000 19.7329 19.7329 19.8382 19.8382 19.8399 19.8399 20.0248 20.0248 20.1312 20.1312 20.2182 20.2182 20.3390 20.3390 20.6873 20.6873 20.8773 20.8773 21.3818 21.3818 21.5955 21.5955 22.2587 22.2587 22.3322 22.3322 22.6739 22.6739 22.9264 22.9264 23.0019 23.0019 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 0.9890 0.9890 0.9792 0.9792 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2013 ( 9981 PWs) bands (ev): -66.5128 -66.5128 -66.5095 -66.5095 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.4423 -66.3479 -66.3479 -66.3445 -66.3445 -34.9250 -34.9250 -34.9242 -34.9242 -34.9135 -34.9135 -34.9133 -34.9133 -34.8257 -34.8257 -34.7946 -34.7946 -34.7092 -34.7092 -34.6778 -34.6778 -23.1871 -23.1871 -23.1680 -23.1680 -22.9069 -22.9069 -22.9049 -22.9049 -22.8836 -22.8836 -22.8095 -22.8095 -22.7820 -22.7820 -22.7501 -22.7501 -22.5350 -22.5350 -22.4640 -22.4640 -22.4505 -22.4505 -22.4058 -22.4058 -22.3874 -22.3874 -22.3813 -22.3813 -22.3079 -22.3079 -22.2973 -22.2973 -22.2922 -22.2922 -22.2889 -22.2889 -22.2456 -22.2456 -22.2316 -22.2316 -3.5586 -3.5586 -3.5256 -3.5256 -3.3100 -3.3100 -3.2536 -3.2536 -2.2182 -2.2182 -2.2036 -2.2036 -2.1525 -2.1525 -2.0766 -2.0766 -1.8746 -1.8746 -1.8139 -1.8139 -1.7704 -1.7704 -1.7516 -1.7516 10.9052 10.9052 11.5107 11.5107 13.4616 13.4616 13.5280 13.5280 13.9329 13.9329 14.0156 14.0156 14.0786 14.0786 14.1485 14.1485 14.2422 14.2422 14.3023 14.3023 15.2281 15.2281 15.3033 15.3033 15.3222 15.3222 15.5370 15.5370 15.5587 15.5587 15.5982 15.5982 15.7701 15.7701 16.0020 16.0020 16.0831 16.0831 16.1410 16.1410 17.0133 17.0133 17.4462 17.4462 17.5650 17.5650 17.7754 17.7754 17.7889 17.7889 18.0449 18.0449 18.3498 18.3498 18.4295 18.4295 18.5072 18.5072 18.5075 18.5075 18.5405 18.5405 18.7909 18.7909 19.1895 19.1895 19.2239 19.2239 19.2794 19.2794 19.3551 19.3551 19.5953 19.5953 19.5965 19.5965 19.7822 19.7822 19.7991 19.7991 19.8832 19.8832 19.9978 19.9978 20.2934 20.2934 20.2976 20.2976 20.5340 20.5340 20.6021 20.6021 20.7214 20.7214 20.9947 20.9947 21.7446 21.7446 21.7560 21.7560 22.0999 22.0999 22.1867 22.1867 22.7292 22.7292 22.8325 22.8325 22.9519 22.9519 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9943 PWs) bands (ev): -66.5104 -66.5104 -66.5039 -66.5039 -66.4468 -66.4468 -66.4462 -66.4462 -66.4423 -66.4423 -66.4423 -66.4423 -66.3496 -66.3496 -66.3425 -66.3425 -34.9214 -34.9214 -34.9208 -34.9208 -34.9097 -34.9097 -34.9071 -34.9071 -34.8368 -34.8368 -34.7641 -34.7641 -34.7493 -34.7493 -34.6723 -34.6723 -23.1645 -23.1645 -23.1291 -23.1291 -22.9361 -22.9361 -22.8916 -22.8916 -22.8813 -22.8813 -22.8278 -22.8278 -22.7014 -22.7014 -22.6671 -22.6671 -22.6484 -22.6484 -22.5110 -22.5110 -22.4583 -22.4583 -22.4118 -22.4118 -22.3910 -22.3910 -22.3617 -22.3617 -22.3494 -22.3494 -22.3032 -22.3032 -22.2930 -22.2930 -22.2801 -22.2801 -22.2560 -22.2560 -22.2319 -22.2319 -3.5574 -3.5574 -3.4921 -3.4921 -3.3598 -3.3598 -3.2541 -3.2541 -2.2178 -2.2178 -2.1906 -2.1906 -2.1749 -2.1749 -1.9968 -1.9968 -1.9421 -1.9421 -1.8000 -1.8000 -1.7800 -1.7800 -1.7448 -1.7448 10.9321 10.9321 12.2105 12.2105 13.2292 13.2292 13.5482 13.5482 13.9844 13.9844 14.1414 14.1414 14.4032 14.4032 14.6994 14.6994 14.7179 14.7179 14.7712 14.7712 14.9286 14.9286 15.1448 15.1448 15.1573 15.1573 15.3416 15.3416 15.4635 15.4635 15.5776 15.5776 15.9638 15.9638 16.2218 16.2218 16.3591 16.3591 16.5400 16.5400 16.6165 16.6165 16.7858 16.7858 16.8514 16.8514 17.2572 17.2572 17.3989 17.3989 17.6499 17.6499 18.0281 18.0281 18.3256 18.3256 18.4865 18.4865 18.5305 18.5305 18.7534 18.7534 18.7994 18.7994 18.8859 18.8859 19.1172 19.1172 19.2620 19.2620 19.2955 19.2955 19.5460 19.5460 19.5720 19.5720 19.7431 19.7431 19.8619 19.8619 19.9307 19.9307 19.9735 19.9735 20.2056 20.2056 20.3427 20.3427 20.4188 20.4188 20.6522 20.6522 20.7457 20.7457 21.1429 21.1429 21.5025 21.5025 21.5535 21.5535 22.2221 22.2221 22.2397 22.2397 22.4224 22.4224 22.5644 22.5644 22.6957 22.6957 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 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2013 ( 9949 PWs) bands (ev): -66.5088 -66.5088 -66.5056 -66.5056 -66.4466 -66.4466 -66.4463 -66.4463 -66.4423 -66.4423 -66.4423 -66.4423 -66.3478 -66.3478 -66.3442 -66.3442 -34.9212 -34.9212 -34.9209 -34.9209 -34.9088 -34.9088 -34.9076 -34.9076 -34.8267 -34.8267 -34.7982 -34.7982 -34.7143 -34.7143 -34.6837 -34.6837 -23.1585 -23.1585 -23.1418 -23.1418 -22.9050 -22.9050 -22.8923 -22.8923 -22.8683 -22.8683 -22.8048 -22.8048 -22.7788 -22.7788 -22.7441 -22.7441 -22.5471 -22.5471 -22.4788 -22.4788 -22.4643 -22.4643 -22.4170 -22.4170 -22.3995 -22.3995 -22.3875 -22.3875 -22.3384 -22.3384 -22.3137 -22.3137 -22.2876 -22.2876 -22.2831 -22.2831 -22.2476 -22.2476 -22.2368 -22.2368 -3.5453 -3.5453 -3.5146 -3.5146 -3.3271 -3.3271 -3.2763 -3.2763 -2.2152 -2.2152 -2.2010 -2.2010 -2.1377 -2.1377 -2.0610 -2.0610 -1.8855 -1.8855 -1.8249 -1.8249 -1.7705 -1.7705 -1.7525 -1.7525 11.1767 11.1767 11.7670 11.7670 13.6186 13.6186 13.6867 13.6867 14.0475 14.0475 14.1256 14.1256 14.1739 14.1739 14.2491 14.2491 14.4474 14.4474 14.5147 14.5147 15.2107 15.2107 15.2596 15.2596 15.3991 15.3991 15.5604 15.5604 15.5950 15.5950 15.6521 15.6521 15.8127 15.8127 15.9687 15.9687 16.0571 16.0571 16.1416 16.1416 16.9981 16.9981 17.3832 17.3832 17.4917 17.4917 17.5690 17.5690 17.6411 17.6411 17.8138 17.8138 18.0021 18.0021 18.1023 18.1023 18.2963 18.2963 18.3647 18.3647 18.4723 18.4723 18.5703 18.5703 18.8511 18.8511 18.9169 18.9169 19.0855 19.0855 19.1878 19.1878 19.3303 19.3303 19.4636 19.4636 19.5392 19.5392 19.6159 19.6159 19.9032 19.9032 20.0179 20.0179 20.2070 20.2070 20.4998 20.4998 20.6281 20.6281 20.7140 20.7140 20.8141 20.8141 21.0759 21.0759 21.8267 21.8267 22.0019 22.0019 22.1698 22.1698 22.2915 22.2915 22.5524 22.5524 22.6226 22.6227 22.7337 22.7337 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 0.9997 0.9997 0.1407 0.1407 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9950 PWs) bands (ev): -66.4999 -66.4999 -66.4940 -66.4940 -66.4580 -66.4580 -66.4562 -66.4562 -66.4423 -66.4423 -66.4423 -66.4423 -66.3496 -66.3496 -66.3418 -66.3418 -34.9190 -34.9190 -34.9181 -34.9181 -34.8982 -34.8982 -34.8830 -34.8830 -34.8360 -34.8360 -34.7887 -34.7887 -34.7494 -34.7494 -34.6857 -34.6857 -23.1062 -23.1062 -23.0691 -23.0691 -22.9404 -22.9404 -22.8547 -22.8547 -22.8405 -22.8405 -22.7868 -22.7868 -22.6902 -22.6902 -22.6693 -22.6693 -22.6519 -22.6519 -22.5325 -22.5325 -22.5273 -22.5273 -22.5037 -22.5037 -22.4284 -22.4284 -22.4163 -22.4163 -22.3500 -22.3500 -22.3050 -22.3050 -22.2784 -22.2784 -22.2720 -22.2720 -22.2576 -22.2576 -22.2459 -22.2459 -3.5226 -3.5226 -3.4643 -3.4643 -3.3958 -3.3958 -3.3130 -3.3130 -2.2278 -2.2278 -2.1532 -2.1532 -2.1513 -2.1513 -1.9956 -1.9956 -1.9416 -1.9416 -1.8215 -1.8215 -1.7856 -1.7856 -1.7417 -1.7417 11.6419 11.6419 12.8336 12.8336 13.4283 13.4283 13.8676 13.8676 14.2154 14.2154 14.5036 14.5036 14.5575 14.5575 14.6420 14.6420 14.9388 14.9388 15.2503 15.2503 15.3105 15.3105 15.3429 15.3429 15.4275 15.4275 15.4607 15.4607 15.6039 15.6039 15.8451 15.8451 16.0628 16.0628 16.3763 16.3763 16.4837 16.4837 16.5052 16.5052 16.5908 16.5908 16.7249 16.7249 16.8071 16.8071 16.9427 16.9427 17.0391 17.0391 17.0898 17.0898 17.3240 17.3240 17.4980 17.4980 17.6091 17.6091 17.7200 17.7200 17.7865 17.7865 17.9009 17.9009 18.0442 18.0442 18.1639 18.1639 18.7598 18.7598 19.2603 19.2603 19.4580 19.4580 19.6337 19.6337 19.7389 19.7389 19.8328 19.8328 19.9039 19.9039 20.1063 20.1063 20.2708 20.2708 20.6115 20.6115 20.7431 20.7431 20.8666 20.8666 20.9381 20.9381 21.3723 21.3723 21.4618 21.4618 21.5142 21.5142 21.7137 21.7137 22.0509 22.0509 22.4390 22.4390 22.6460 22.6460 22.8431 22.8431 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 0.1982 0.1982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2013 ( 9958 PWs) bands (ev): -66.4984 -66.4984 -66.4955 -66.4955 -66.4576 -66.4576 -66.4567 -66.4567 -66.4423 -66.4423 -66.4423 -66.4423 -66.3476 -66.3476 -66.3437 -66.3437 -34.9188 -34.9188 -34.9183 -34.9183 -34.8937 -34.8937 -34.8860 -34.8860 -34.8301 -34.8301 -34.8102 -34.8102 -34.7246 -34.7246 -34.6964 -34.6964 -23.0998 -23.0998 -23.0824 -23.0824 -22.9081 -22.9081 -22.8633 -22.8633 -22.8258 -22.8258 -22.7722 -22.7722 -22.7648 -22.7648 -22.7208 -22.7208 -22.5865 -22.5865 -22.5467 -22.5467 -22.5039 -22.5039 -22.4750 -22.4750 -22.4458 -22.4458 -22.3899 -22.3899 -22.3644 -22.3644 -22.3247 -22.3247 -22.2760 -22.2760 -22.2739 -22.2739 -22.2541 -22.2541 -22.2485 -22.2485 -3.5123 -3.5123 -3.4859 -3.4859 -3.3676 -3.3676 -3.3289 -3.3289 -2.2195 -2.2195 -2.1911 -2.1911 -2.1012 -2.1012 -2.0361 -2.0361 -1.9038 -1.9038 -1.8486 -1.8486 -1.7702 -1.7702 -1.7494 -1.7494 11.8499 11.8499 12.3713 12.3713 13.7723 13.7723 13.9829 13.9829 14.1851 14.1851 14.5274 14.5274 14.6412 14.6412 14.6832 14.6832 14.8541 14.8541 14.9852 14.9852 15.0463 15.0463 15.1671 15.1671 15.5781 15.5781 15.6583 15.6583 15.8136 15.8136 15.8717 15.8717 15.9222 15.9222 15.9913 15.9913 16.1790 16.1790 16.3366 16.3366 16.6366 16.6366 16.7090 16.7090 17.0510 17.0510 17.1776 17.1776 17.2583 17.2583 17.3331 17.3331 17.4594 17.4594 17.5028 17.5028 17.7304 17.7304 17.8449 17.8449 17.9230 17.9230 18.1113 18.1113 18.1626 18.1626 18.2952 18.2952 18.7399 18.7399 18.8347 18.8347 19.1240 19.1240 19.2628 19.2628 19.4164 19.4164 19.4647 19.4647 19.9604 19.9604 20.0723 20.0723 20.3977 20.3977 20.5333 20.5333 20.7591 20.7591 20.8427 20.8427 20.9844 20.9844 21.2718 21.2718 21.6313 21.6313 21.8481 21.8481 22.0597 22.0597 22.1266 22.1266 22.3970 22.3970 22.6078 22.6078 22.9212 22.9212 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 0.8401 0.8401 0.1318 0.1318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9968 PWs) bands (ev): -66.4916 -66.4916 -66.4860 -66.4860 -66.4667 -66.4667 -66.4642 -66.4642 -66.4423 -66.4423 -66.4423 -66.4423 -66.3496 -66.3496 -66.3414 -66.3414 -34.9184 -34.9184 -34.9175 -34.9175 -34.8913 -34.8913 -34.8621 -34.8621 -34.8359 -34.8359 -34.8085 -34.8085 -34.7494 -34.7494 -34.6931 -34.6931 -23.0846 -23.0846 -23.0173 -23.0173 -22.9565 -22.9565 -22.8475 -22.8475 -22.7777 -22.7777 -22.7285 -22.7285 -22.6963 -22.6963 -22.6682 -22.6682 -22.6291 -22.6291 -22.6156 -22.6156 -22.6097 -22.6097 -22.5186 -22.5186 -22.4467 -22.4467 -22.4432 -22.4432 -22.3497 -22.3497 -22.3043 -22.3043 -22.2703 -22.2703 -22.2638 -22.2638 -22.2582 -22.2582 -22.2565 -22.2565 -3.4964 -3.4964 -3.4315 -3.4315 -3.4304 -3.4304 -3.3536 -3.3536 -2.2334 -2.2334 -2.1428 -2.1428 -2.1241 -2.1241 -2.0220 -2.0220 -1.9239 -1.9239 -1.8172 -1.8172 -1.8014 -1.8014 -1.7381 -1.7381 12.1557 12.1557 13.1580 13.1580 13.5280 13.5280 13.8416 13.8416 14.4778 14.4778 14.5968 14.5968 14.6962 14.6962 14.7970 14.7970 15.2114 15.2114 15.2921 15.2921 15.4240 15.4240 15.4853 15.4853 15.7674 15.7674 15.8947 15.8947 16.0056 16.0056 16.0919 16.0919 16.1405 16.1405 16.2647 16.2647 16.4153 16.4153 16.4390 16.4390 16.5014 16.5014 16.5800 16.5800 16.7353 16.7353 16.7486 16.7486 16.8204 16.8204 16.8648 16.8648 16.8847 16.8847 17.1419 17.1419 17.1694 17.1694 17.2393 17.2393 17.3373 17.3373 17.3900 17.3900 17.4859 17.4859 17.6113 17.6113 18.6400 18.6400 19.2285 19.2285 19.4090 19.4090 19.4378 19.4378 19.7476 19.7476 19.7694 19.7694 19.9238 19.9238 20.1002 20.1002 20.1829 20.1829 20.7376 20.7376 20.9992 20.9992 21.0293 21.0293 21.0599 21.0599 21.1497 21.1497 21.3798 21.3798 21.5171 21.5171 21.7440 21.7440 21.8139 21.8139 22.5354 22.5354 22.7303 22.7303 22.8994 22.8994 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 0.9006 0.9006 0.5230 0.5230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2013 ( 9960 PWs) bands (ev): -66.4902 -66.4902 -66.4874 -66.4874 -66.4662 -66.4662 -66.4650 -66.4650 -66.4423 -66.4423 -66.4423 -66.4423 -66.3475 -66.3475 -66.3434 -66.3434 -34.9182 -34.9182 -34.9177 -34.9177 -34.8836 -34.8836 -34.8684 -34.8684 -34.8332 -34.8332 -34.8220 -34.8220 -34.7296 -34.7296 -34.7034 -34.7034 -23.0735 -23.0735 -23.0443 -23.0443 -22.9132 -22.9132 -22.8523 -22.8523 -22.7937 -22.7937 -22.7506 -22.7506 -22.6902 -22.6902 -22.6658 -22.6658 -22.6580 -22.6580 -22.6510 -22.6510 -22.5562 -22.5562 -22.5000 -22.5000 -22.4547 -22.4547 -22.3957 -22.3957 -22.3676 -22.3676 -22.3254 -22.3254 -22.2683 -22.2683 -22.2656 -22.2656 -22.2600 -22.2600 -22.2562 -22.2562 -3.4872 -3.4872 -3.4635 -3.4635 -3.3948 -3.3948 -3.3651 -3.3651 -2.2227 -2.2227 -2.1862 -2.1862 -2.0800 -2.0800 -2.0310 -2.0310 -1.9094 -1.9094 -1.8577 -1.8577 -1.7714 -1.7714 -1.7464 -1.7464 12.3154 12.3154 12.7309 12.7309 13.8903 13.8903 13.9117 13.9117 14.4335 14.4335 14.8114 14.8114 14.8851 14.8851 14.8975 14.8975 14.9595 14.9595 15.1213 15.1213 15.2819 15.2819 15.3152 15.3152 15.7672 15.7672 15.8780 15.8780 15.9410 15.9410 16.0576 16.0576 16.1155 16.1155 16.2024 16.2024 16.3587 16.3587 16.3986 16.3986 16.4269 16.4269 16.5027 16.5027 16.6194 16.6194 16.6872 16.6872 16.7085 16.7085 16.7873 16.7873 16.9021 16.9021 17.0204 17.0204 17.3348 17.3348 17.3568 17.3568 17.6770 17.6770 17.7970 17.7970 17.9972 17.9972 18.0469 18.0469 18.7723 18.7723 18.8349 18.8349 19.1472 19.1472 19.2148 19.2148 19.3727 19.3727 19.5003 19.5003 19.8458 19.8458 19.8940 19.8940 20.5072 20.5072 20.5912 20.5912 20.7790 20.7790 20.8837 20.8837 21.1340 21.1340 21.3270 21.3270 21.3867 21.3867 21.8851 21.8851 22.0420 22.0420 22.1766 22.1766 22.4539 22.4539 22.6102 22.6102 23.0960 23.0960 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 0.9924 0.9924 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9940 PWs) bands (ev): -66.5030 -66.5030 -66.4969 -66.4969 -66.4548 -66.4548 -66.4532 -66.4532 -66.4423 -66.4423 -66.4423 -66.4423 -66.3496 -66.3496 -66.3419 -66.3419 -34.9193 -34.9193 -34.9184 -34.9184 -34.9015 -34.9015 -34.8905 -34.8905 -34.8361 -34.8361 -34.7815 -34.7815 -34.7494 -34.7494 -34.6821 -34.6821 -23.1162 -23.1162 -23.0908 -23.0908 -22.9285 -22.9285 -22.8690 -22.8690 -22.8631 -22.8631 -22.8013 -22.8013 -22.6918 -22.6918 -22.6667 -22.6667 -22.6552 -22.6552 -22.5212 -22.5212 -22.4956 -22.4956 -22.4771 -22.4771 -22.4383 -22.4383 -22.3851 -22.3851 -22.3475 -22.3475 -22.3169 -22.3169 -22.2806 -22.2806 -22.2749 -22.2749 -22.2566 -22.2566 -22.2419 -22.2419 -3.5328 -3.5328 -3.4736 -3.4736 -3.3850 -3.3850 -3.2962 -3.2962 -2.2319 -2.2319 -2.1662 -2.1662 -2.1467 -2.1467 -1.9871 -1.9871 -1.9481 -1.9481 -1.8243 -1.8243 -1.7823 -1.7823 -1.7389 -1.7389 11.4383 11.4383 12.6895 12.6895 13.3804 13.3804 13.9352 13.9352 14.0751 14.0751 14.1656 14.1656 14.6158 14.6158 14.7277 14.7277 14.8843 14.8843 14.9785 14.9785 15.2389 15.2389 15.2985 15.2985 15.4024 15.4024 15.4465 15.4465 15.5021 15.5021 15.6524 15.6524 16.0333 16.0333 16.4115 16.4115 16.4755 16.4755 16.5246 16.5246 16.5650 16.5650 16.7776 16.7776 16.8232 16.8232 16.9642 16.9642 17.1033 17.1033 17.3601 17.3601 17.4497 17.4497 17.6136 17.6136 17.8964 17.8964 17.9649 17.9649 18.0195 18.0195 18.1574 18.1574 18.3461 18.3461 18.5110 18.5110 18.8916 18.8916 19.1269 19.1269 19.2605 19.2605 19.5753 19.5753 19.7420 19.7420 19.9835 19.9835 20.0443 20.0443 20.1157 20.1157 20.2998 20.2998 20.5213 20.5213 20.6166 20.6166 20.8700 20.8700 20.9767 20.9767 21.2171 21.2171 21.4537 21.4537 21.8855 21.8855 21.9787 21.9787 22.1050 22.1050 22.1982 22.1982 22.4405 22.4405 22.9242 22.9242 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 0.2013 ( 9945 PWs) bands (ev): -66.5015 -66.5015 -66.4984 -66.4984 -66.4544 -66.4544 -66.4537 -66.4537 -66.4423 -66.4423 -66.4423 -66.4423 -66.3476 -66.3476 -66.3438 -66.3438 -34.9192 -34.9192 -34.9185 -34.9185 -34.8981 -34.8981 -34.8927 -34.8927 -34.8290 -34.8290 -34.8063 -34.8063 -34.7221 -34.7221 -34.6931 -34.6931 -23.1120 -23.1120 -23.0999 -23.0999 -22.9007 -22.9007 -22.8727 -22.8727 -22.8468 -22.8468 -22.7864 -22.7864 -22.7696 -22.7696 -22.7279 -22.7279 -22.5743 -22.5743 -22.5230 -22.5230 -22.4767 -22.4767 -22.4574 -22.4574 -22.4414 -22.4414 -22.3850 -22.3850 -22.3610 -22.3610 -22.3301 -22.3301 -22.2793 -22.2793 -22.2772 -22.2772 -22.2519 -22.2519 -22.2450 -22.2450 -3.5221 -3.5221 -3.4947 -3.4947 -3.3561 -3.3561 -3.3139 -3.3139 -2.2326 -2.2326 -2.1740 -2.1740 -2.1197 -2.1197 -2.0341 -2.0341 -1.9056 -1.9056 -1.8351 -1.8351 -1.7870 -1.7870 -1.7388 -1.7388 11.6611 11.6611 12.2159 12.2159 13.7617 13.7617 14.0530 14.0530 14.0678 14.0678 14.2615 14.2615 14.4648 14.4648 14.6049 14.6049 14.7279 14.7279 14.8368 14.8368 15.0930 15.0930 15.2505 15.2505 15.5171 15.5171 15.6454 15.6454 15.6898 15.6898 15.7905 15.7905 15.8893 15.8893 15.9363 15.9363 16.1272 16.1272 16.2386 16.2386 16.8159 16.8159 16.8859 16.8859 17.2460 17.2460 17.3583 17.3583 17.4003 17.4003 17.4955 17.4955 17.5836 17.5836 17.7298 17.7298 17.8656 17.8656 18.0220 18.0220 18.0723 18.0723 18.2626 18.2626 18.3840 18.3840 18.4346 18.4346 18.6802 18.6802 18.9050 18.9050 19.0854 19.0854 19.2828 19.2828 19.4651 19.4651 19.5645 19.5645 19.7880 19.7880 19.9844 19.9844 20.4965 20.4965 20.5612 20.5612 20.7373 20.7373 20.8772 20.8772 21.0235 21.0235 21.2043 21.2043 21.8151 21.8151 22.0593 22.0593 22.1343 22.1343 22.2895 22.2895 22.3986 22.3986 22.5118 22.5118 22.6715 22.6715 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 0.1278 0.1278 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 k = 0.1667 0.4811-0.0000 ( 9974 PWs) bands (ev): -66.4916 -66.4916 -66.4860 -66.4860 -66.4667 -66.4667 -66.4642 -66.4642 -66.4423 -66.4423 -66.4423 -66.4423 -66.3496 -66.3496 -66.3414 -66.3414 -34.9183 -34.9183 -34.9172 -34.9172 -34.8914 -34.8914 -34.8629 -34.8629 -34.8355 -34.8355 -34.8085 -34.8085 -34.7494 -34.7494 -34.6931 -34.6931 -23.0728 -23.0728 -23.0378 -23.0378 -22.9170 -22.9170 -22.8627 -22.8627 -22.8163 -22.8163 -22.7473 -22.7473 -22.6855 -22.6855 -22.6691 -22.6691 -22.6544 -22.6544 -22.5838 -22.5838 -22.5599 -22.5599 -22.5143 -22.5143 -22.4838 -22.4838 -22.4194 -22.4194 -22.3456 -22.3456 -22.3277 -22.3277 -22.2681 -22.2681 -22.2648 -22.2648 -22.2581 -22.2581 -22.2539 -22.2539 -3.4978 -3.4978 -3.4447 -3.4447 -3.4193 -3.4193 -3.3504 -3.3504 -2.2500 -2.2500 -2.1384 -2.1384 -2.1142 -2.1142 -1.9997 -1.9997 -1.9398 -1.9398 -1.8359 -1.8359 -1.7973 -1.7973 -1.7266 -1.7266 12.1560 12.1560 13.3157 13.3157 13.5471 13.5471 13.9332 13.9332 14.2927 14.2927 14.5775 14.5775 14.6284 14.6284 14.8999 14.8999 15.0336 15.0336 15.1782 15.1782 15.3693 15.3693 15.5471 15.5471 15.6468 15.6468 15.7863 15.7863 15.9025 15.9025 15.9078 15.9078 16.0787 16.0787 16.1490 16.1490 16.3545 16.3545 16.4462 16.4462 16.5555 16.5555 16.6123 16.6123 16.6892 16.6892 16.8522 16.8522 16.8734 16.8734 16.9436 16.9436 17.0148 17.0148 17.1264 17.1264 17.2119 17.2119 17.3067 17.3067 17.5401 17.5401 17.6778 17.6778 17.7810 17.7810 17.9510 17.9510 18.6012 18.6012 18.9015 18.9015 19.1648 19.1648 19.3907 19.3907 19.4610 19.4610 19.5821 19.5821 20.1206 20.1206 20.2566 20.2566 20.4792 20.4792 20.6467 20.6467 20.7562 20.7562 20.9564 20.9564 21.1673 21.1673 21.4500 21.4500 21.5310 21.5310 21.6556 21.6556 21.8916 21.8916 22.0673 22.0673 22.3785 22.3785 22.5318 22.5318 22.9743 22.9743 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 0.9722 0.9722 0.1661 0.1661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2013 ( 9969 PWs) bands (ev): -66.4902 -66.4902 -66.4874 -66.4874 -66.4662 -66.4662 -66.4650 -66.4650 -66.4423 -66.4423 -66.4423 -66.4423 -66.3475 -66.3475 -66.3434 -66.3434 -34.9182 -34.9182 -34.9173 -34.9173 -34.8838 -34.8838 -34.8689 -34.8689 -34.8331 -34.8331 -34.8220 -34.8220 -34.7296 -34.7296 -34.7034 -34.7034 -23.0654 -23.0654 -23.0484 -23.0484 -22.8931 -22.8931 -22.8589 -22.8589 -22.8170 -22.8170 -22.7655 -22.7655 -22.7238 -22.7238 -22.6896 -22.6896 -22.6274 -22.6274 -22.6019 -22.6019 -22.5381 -22.5381 -22.5039 -22.5039 -22.4526 -22.4526 -22.3958 -22.3958 -22.3691 -22.3691 -22.3428 -22.3428 -22.2698 -22.2698 -22.2676 -22.2676 -22.2583 -22.2583 -22.2534 -22.2534 -3.4899 -3.4899 -3.4656 -3.4656 -3.3943 -3.3943 -3.3612 -3.3612 -2.2498 -2.2498 -2.1539 -2.1539 -2.0974 -2.0974 -1.9992 -1.9992 -1.9331 -1.9331 -1.8438 -1.8438 -1.8030 -1.8030 -1.7236 -1.7236 12.3319 12.3319 12.7977 12.7977 13.8864 13.8864 13.9958 13.9958 14.4711 14.4711 14.6914 14.6914 14.7946 14.7946 14.8642 14.8642 14.9898 14.9898 15.0732 15.0732 15.1990 15.1990 15.2992 15.2992 15.6119 15.6119 15.7724 15.7724 15.8624 15.8624 15.9642 15.9642 16.0052 16.0052 16.0899 16.0899 16.2797 16.2797 16.3557 16.3557 16.4419 16.4419 16.5535 16.5535 16.6467 16.6467 16.7100 16.7100 16.8284 16.8284 16.8885 16.8885 17.0686 17.0686 17.2653 17.2653 17.4885 17.4885 17.6387 17.6387 17.7607 17.7607 17.9921 17.9921 18.0547 18.0547 18.1088 18.1088 18.5966 18.5966 18.7265 18.7265 18.9516 18.9516 19.0675 19.0675 19.4345 19.4345 19.5522 19.5522 19.6721 19.6721 19.8300 19.8300 20.5226 20.5226 20.6170 20.6170 20.8264 20.8264 20.9163 20.9163 21.3811 21.3811 21.4801 21.4801 21.7015 21.7015 21.8095 21.8095 22.0924 22.0924 22.1572 22.1572 22.3330 22.3330 22.5435 22.5435 22.8980 22.8980 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 0.5831 0.5831 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 = 0.3333 0.5774-0.0000 ( 10014 PWs) bands (ev): -66.4830 -66.4830 -66.4755 -66.4755 -66.4755 -66.4755 -66.4748 -66.4748 -66.4423 -66.4423 -66.4423 -66.4423 -66.3497 -66.3497 -66.3413 -66.3413 -34.9178 -34.9178 -34.9167 -34.9167 -34.8879 -34.8879 -34.8373 -34.8373 -34.8360 -34.8360 -34.8333 -34.8333 -34.7494 -34.7494 -34.6970 -34.6970 -23.0518 -23.0518 -23.0236 -23.0236 -22.8828 -22.8828 -22.8458 -22.8458 -22.8425 -22.8425 -22.7564 -22.7564 -22.6875 -22.6875 -22.6818 -22.6818 -22.6200 -22.6200 -22.5826 -22.5826 -22.5709 -22.5709 -22.5474 -22.5474 -22.4986 -22.4986 -22.4229 -22.4229 -22.3533 -22.3533 -22.3424 -22.3424 -22.2652 -22.2652 -22.2611 -22.2611 -22.2578 -22.2578 -22.2561 -22.2561 -3.4751 -3.4751 -3.4540 -3.4540 -3.4151 -3.4151 -3.3767 -3.3767 -2.2652 -2.2652 -2.1402 -2.1402 -2.0800 -2.0800 -1.9839 -1.9839 -1.9559 -1.9559 -1.8554 -1.8554 -1.7965 -1.7965 -1.7156 -1.7156 12.5238 12.5238 13.6171 13.6171 13.8491 13.8491 13.9412 13.9412 14.1449 14.1449 14.6943 14.6943 14.7481 14.7481 14.8718 14.8718 15.0804 15.0804 15.0977 15.0977 15.4043 15.4043 15.5226 15.5226 15.6793 15.6793 15.7398 15.7398 15.7929 15.7929 15.9753 15.9753 15.9899 15.9899 16.0365 16.0365 16.1596 16.1596 16.2819 16.2819 16.3748 16.3748 16.5090 16.5090 16.5596 16.5596 16.6780 16.6780 16.9703 16.9703 17.0258 17.0258 17.0440 17.0440 17.2350 17.2350 17.3732 17.3732 17.3829 17.3829 17.5950 17.5950 17.7223 17.7223 17.8436 17.8436 17.9461 17.9461 18.5435 18.5435 18.7337 18.7337 18.7614 18.7614 18.8626 18.8626 19.1091 19.1091 19.3092 19.3092 20.3843 20.3843 20.4900 20.4900 20.6157 20.6157 20.6503 20.6503 20.8315 20.8315 21.0532 21.0532 21.2798 21.2798 21.3577 21.3577 21.5798 21.5798 21.7735 21.7735 21.9774 21.9774 22.3308 22.3308 22.3456 22.3456 22.4967 22.4967 22.8724 22.8725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2013 ( 9933 PWs) bands (ev): -66.4810 -66.4810 -66.4769 -66.4769 -66.4755 -66.4755 -66.4755 -66.4755 -66.4423 -66.4423 -66.4423 -66.4423 -66.3475 -66.3475 -66.3432 -66.3432 -34.9179 -34.9179 -34.9167 -34.9167 -34.8780 -34.8780 -34.8533 -34.8533 -34.8372 -34.8372 -34.8333 -34.8333 -34.7320 -34.7320 -34.7070 -34.7070 -23.0441 -23.0441 -23.0294 -23.0294 -22.8700 -22.8700 -22.8480 -22.8480 -22.8299 -22.8299 -22.7748 -22.7748 -22.7271 -22.7271 -22.6784 -22.6784 -22.6256 -22.6256 -22.5854 -22.5854 -22.5680 -22.5680 -22.5424 -22.5424 -22.4392 -22.4392 -22.4057 -22.4057 -22.3698 -22.3698 -22.3657 -22.3657 -22.2674 -22.2674 -22.2651 -22.2651 -22.2602 -22.2602 -22.2534 -22.2534 -3.4756 -3.4756 -3.4508 -3.4508 -3.4135 -3.4135 -3.3795 -3.3795 -2.2666 -2.2666 -2.1454 -2.1454 -2.0779 -2.0779 -1.9682 -1.9682 -1.9562 -1.9562 -1.8581 -1.8581 -1.8125 -1.8125 -1.7097 -1.7097 12.6780 12.6780 13.1237 13.1237 13.9233 13.9233 14.0289 14.0289 14.6753 14.6753 14.7011 14.7011 14.7761 14.7761 14.9771 14.9771 14.9836 14.9836 15.0778 15.0778 15.5077 15.5077 15.5279 15.5279 15.6048 15.6048 15.6719 15.6719 15.6920 15.6920 15.7652 15.7652 15.9468 15.9468 15.9813 15.9813 16.0936 16.0936 16.1477 16.1477 16.3171 16.3171 16.3856 16.3856 16.4678 16.4678 16.4735 16.4735 16.8241 16.8241 16.9349 16.9349 17.3356 17.3356 17.3520 17.3520 17.5476 17.5476 17.6094 17.6094 17.8728 17.8728 17.9400 17.9400 18.0075 18.0075 18.0907 18.0907 18.5713 18.5713 18.6414 18.6414 18.6741 18.6741 18.9369 18.9369 18.9470 18.9470 19.3178 19.3178 19.7857 19.7857 19.8814 19.8814 20.5503 20.5503 20.6425 20.6425 20.9919 20.9919 20.9930 20.9930 21.5183 21.5183 21.6993 21.6993 21.8123 21.8123 21.8523 21.8523 21.9940 21.9940 22.1289 22.1289 22.3296 22.3296 22.3472 22.3472 22.9287 22.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.4390 ev ! total energy = -1932.90367348 Ry Harris-Foulkes estimate = -1932.90367348 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -447.68590913 Ry hartree contribution = 314.29560943 Ry xc contribution = -377.64209172 Ry ewald contribution = -1421.87036141 Ry smearing contrib. (-TS) = -0.00092065 Ry convergence has been achieved in 11 iterations Writing output data file YOs2.save init_run : 5.94s CPU 6.10s WALL ( 1 calls) electrons : 202.88s CPU 204.65s WALL ( 1 calls) Called by init_run: wfcinit : 5.56s CPU 5.65s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 178.60s CPU 180.05s WALL ( 12 calls) sum_band : 22.53s CPU 22.82s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 1.68s CPU 1.69s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 350 calls) cegterg : 175.42s CPU 176.75s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.69s CPU 2.70s WALL ( 168 calls) addusdens : 0.53s CPU 0.53s WALL ( 12 calls) Called by *egterg: h_psi : 97.34s CPU 98.65s WALL ( 740 calls) s_psi : 11.68s CPU 11.72s WALL ( 740 calls) g_psi : 0.10s CPU 0.10s WALL ( 558 calls) cdiaghg : 54.12s CPU 54.29s WALL ( 712 calls) cegterg:over : 6.80s CPU 6.84s WALL ( 558 calls) cegterg:upda : 4.31s CPU 4.28s WALL ( 558 calls) cegterg:last : 1.95s CPU 1.92s WALL ( 168 calls) cdiaghg:chol : 2.36s CPU 2.40s WALL ( 712 calls) cdiaghg:inve : 2.06s CPU 2.01s WALL ( 712 calls) cdiaghg:para : 4.26s CPU 4.29s WALL ( 1424 calls) Called by h_psi: h_psi:vloc : 80.21s CPU 81.45s WALL ( 740 calls) h_psi:vnl : 17.05s CPU 17.07s WALL ( 740 calls) add_vuspsi : 9.13s CPU 9.09s WALL ( 740 calls) General routines calbec : 11.02s CPU 11.06s WALL ( 908 calls) fft : 0.23s CPU 0.22s WALL ( 366 calls) ffts : 0.03s CPU 0.05s WALL ( 96 calls) fftw : 93.04s CPU 94.37s WALL ( 423236 calls) interpolate : 0.11s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 63.59s CPU 65.09s WALL ( 423698 calls) PWSCF : 3m38.51s CPU 3m43.27s WALL This run was terminated on: 8:37:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=