Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:29:10 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 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 49 41 11 2785 2043 303 Max 50 42 12 2796 2068 308 Sum 1789 1483 421 100475 73941 11021 bravais-lattice index = 14 lattice parameter (alat) = 9.8266 a.u. unit-cell volume = 1341.9731 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 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)= 9.826575 celldm(2)= 1.000000 celldm(3)= 1.633077 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 1.633077 ) 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 0.612341 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Os 16.00 190.23000 Os( 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 ) ( 0.8165385 ) 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 0.2041137), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2041137), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2041137), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2041137), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2041137), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2041137), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2041137), 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: 100475 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 73941 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 526, 212) NL pseudopotentials 1.64 Mb ( 263, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2794) G-vector shells 0.01 Mb ( 1360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.81 Mb ( 526, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 2.64 Mb ( 408, 2, 212) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 175.99072, renormalised to 176.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 63.2 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 = 3.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 36.2 secs total energy = -2099.48046331 Ry Harris-Foulkes estimate = -2099.85650889 Ry estimated scf accuracy < 0.57583442 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 4.7 total cpu time spent up to now is 59.2 secs total energy = -2099.20682381 Ry Harris-Foulkes estimate = -2099.86464812 Ry estimated scf accuracy < 1.77952101 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 4.3 total cpu time spent up to now is 80.8 secs total energy = -2099.57643074 Ry Harris-Foulkes estimate = -2099.75317310 Ry estimated scf accuracy < 0.72396228 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 92.9 secs total energy = -2099.64229151 Ry Harris-Foulkes estimate = -2099.64877627 Ry estimated scf accuracy < 0.02616208 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 5.0 total cpu time spent up to now is 115.3 secs total energy = -2099.64883027 Ry Harris-Foulkes estimate = -2099.65235363 Ry estimated scf accuracy < 0.01480972 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 127.5 secs total energy = -2099.65062017 Ry Harris-Foulkes estimate = -2099.65094525 Ry estimated scf accuracy < 0.00157264 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-07, avg # of iterations = 2.6 total cpu time spent up to now is 141.6 secs total energy = -2099.65069336 Ry Harris-Foulkes estimate = -2099.65077630 Ry estimated scf accuracy < 0.00045486 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 1.4 total cpu time spent up to now is 153.1 secs total energy = -2099.65069289 Ry Harris-Foulkes estimate = -2099.65071646 Ry estimated scf accuracy < 0.00009382 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 167.1 secs total energy = -2099.65070525 Ry Harris-Foulkes estimate = -2099.65070543 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 4.0 total cpu time spent up to now is 186.8 secs total energy = -2099.65070550 Ry Harris-Foulkes estimate = -2099.65070551 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.2 total cpu time spent up to now is 201.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9211 PWs) bands (ev): -64.8659 -64.8659 -64.8488 -64.8488 -64.7605 -64.7605 -64.7605 -64.7605 -64.7604 -64.7604 -64.7604 -64.7604 -64.7495 -64.7495 -64.7320 -64.7320 -40.5805 -40.5805 -40.5709 -40.5709 -40.5522 -40.5522 -40.5422 -40.5422 -33.2795 -33.2795 -33.2769 -33.2769 -33.2650 -33.2650 -33.2642 -33.2642 -33.2259 -33.2259 -33.1548 -33.1548 -33.0643 -33.0643 -32.9926 -32.9926 -21.6311 -21.6311 -21.5727 -21.5727 -21.3609 -21.3609 -21.3213 -21.3213 -21.3155 -21.3155 -21.2689 -21.2689 -21.0784 -21.0784 -21.0532 -21.0532 -20.9337 -20.9337 -20.9085 -20.9085 -20.7624 -20.7624 -20.7461 -20.7461 -20.6889 -20.6889 -20.5915 -20.5915 -20.5660 -20.5660 -20.5308 -20.5308 -14.9474 -14.9474 -14.9103 -14.9103 -14.8516 -14.8516 -14.8149 -14.8149 -7.3160 -7.3160 -7.3100 -7.3100 -7.2963 -7.2963 -7.2109 -7.2109 -7.1426 -7.1426 -7.0334 -7.0334 -7.0255 -7.0255 -7.0019 -7.0019 11.5862 11.5862 13.2396 13.2396 14.0893 14.0893 14.4912 14.4912 15.2070 15.2070 15.2605 15.2605 15.2885 15.2885 15.3619 15.3619 15.7235 15.7235 15.8388 15.8388 16.0011 16.0011 16.3242 16.3242 16.3482 16.3482 16.4161 16.4161 16.8470 16.8470 16.8999 16.8999 17.2144 17.2144 17.3433 17.3433 17.5956 17.5956 17.8755 17.8755 18.0076 18.0076 18.0285 18.0285 18.0622 18.0622 18.9083 18.9083 18.9173 18.9173 19.1132 19.1132 20.0760 20.0760 20.1657 20.1657 20.3788 20.3788 20.3792 20.3792 20.3859 20.3859 20.5183 20.5183 20.7070 20.7070 20.8360 20.8360 20.9045 20.9045 20.9252 20.9252 20.9707 20.9707 21.0837 21.0837 21.1741 21.1741 21.3685 21.3685 21.4866 21.4866 21.5230 21.5230 21.5297 21.5297 21.6362 21.6362 21.9077 21.9077 21.9451 21.9451 22.0049 22.0049 22.0535 22.0535 22.9043 22.9043 23.2356 23.2356 23.7514 23.7514 23.7529 23.7529 24.1339 24.1339 24.3892 24.3892 24.5095 24.5095 24.7820 24.7820 24.8472 24.8472 24.9664 24.9664 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 0.0617 0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 9290 PWs) bands (ev): -64.8621 -64.8621 -64.8536 -64.8536 -64.7605 -64.7605 -64.7605 -64.7605 -64.7605 -64.7605 -64.7605 -64.7605 -64.7446 -64.7446 -64.7359 -64.7359 -40.5786 -40.5786 -40.5740 -40.5740 -40.5489 -40.5489 -40.5442 -40.5442 -33.2789 -33.2789 -33.2776 -33.2776 -33.2648 -33.2648 -33.2644 -33.2644 -33.2127 -33.2127 -33.1797 -33.1797 -33.0393 -33.0393 -33.0059 -33.0059 -21.6214 -21.6214 -21.5942 -21.5942 -21.3211 -21.3211 -21.3206 -21.3206 -21.2945 -21.2945 -21.2367 -21.2367 -21.1622 -21.1622 -21.1518 -21.1518 -20.8611 -20.8611 -20.8268 -20.8268 -20.7777 -20.7777 -20.7726 -20.7726 -20.6723 -20.6723 -20.6210 -20.6210 -20.5572 -20.5572 -20.5398 -20.5398 -14.9403 -14.9403 -14.9228 -14.9228 -14.8393 -14.8393 -14.8219 -14.8219 -7.3113 -7.3113 -7.3015 -7.3015 -7.2925 -7.2925 -7.2485 -7.2485 -7.1027 -7.1027 -7.0536 -7.0536 -7.0195 -7.0195 -7.0077 -7.0077 11.8975 11.8975 12.6706 12.6706 14.1789 14.1789 14.5224 14.5224 14.9021 14.9021 15.3248 15.3248 15.3860 15.3860 15.4657 15.4657 15.5584 15.5584 15.6325 15.6325 16.1084 16.1084 16.5493 16.5493 16.5997 16.5997 16.6054 16.6054 16.9755 16.9755 17.0073 17.0073 17.0097 17.0097 17.0597 17.0597 17.3729 17.3729 17.3954 17.3954 18.2899 18.2899 18.7309 18.7309 18.8613 18.8613 19.1801 19.1801 19.2869 19.2869 19.3378 19.3378 19.6924 19.6924 19.7131 19.7131 19.8006 19.8006 19.8152 19.8152 19.9566 19.9566 20.0799 20.0799 20.6751 20.6751 20.8231 20.8231 20.9788 20.9788 21.0694 21.0694 21.0773 21.0773 21.1710 21.1710 21.3183 21.3183 21.4490 21.4490 21.4584 21.4584 21.5348 21.5348 21.6153 21.6153 21.6382 21.6382 21.7857 21.7857 22.0281 22.0281 22.0687 22.0687 22.3638 22.3638 23.1267 23.1267 23.1515 23.1515 23.5676 23.5676 23.6550 23.6550 23.8663 23.8663 24.4174 24.4174 24.4246 24.4246 24.6627 24.6627 24.7286 24.7286 24.9399 24.9399 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 0.7246 0.7246 0.0002 0.0002 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 0.1925-0.0000 ( 9266 PWs) bands (ev): -64.8606 -64.8606 -64.8439 -64.8439 -64.7697 -64.7697 -64.7654 -64.7654 -64.7605 -64.7605 -64.7605 -64.7605 -64.7495 -64.7495 -64.7283 -64.7283 -40.5789 -40.5789 -40.5692 -40.5692 -40.5539 -40.5539 -40.5439 -40.5439 -33.2771 -33.2771 -33.2745 -33.2745 -33.2665 -33.2665 -33.2570 -33.2570 -33.2113 -33.2113 -33.1548 -33.1548 -33.0757 -33.0757 -33.0035 -33.0035 -21.5971 -21.5971 -21.5503 -21.5503 -21.3542 -21.3542 -21.3032 -21.3032 -21.2946 -21.2946 -21.2547 -21.2547 -21.0714 -21.0714 -21.0456 -21.0456 -20.9399 -20.9399 -20.9223 -20.9223 -20.8001 -20.8001 -20.7342 -20.7342 -20.7094 -20.7094 -20.6286 -20.6286 -20.5861 -20.5861 -20.5625 -20.5625 -14.9406 -14.9406 -14.9050 -14.9050 -14.8568 -14.8568 -14.8216 -14.8216 -7.3173 -7.3173 -7.3059 -7.3059 -7.2915 -7.2915 -7.1941 -7.1941 -7.1526 -7.1526 -7.0408 -7.0408 -7.0285 -7.0285 -7.0080 -7.0080 11.8963 11.8963 13.5312 13.5312 14.3331 14.3331 14.6042 14.6042 15.2506 15.2506 15.3745 15.3745 15.4536 15.4536 15.5268 15.5268 15.7282 15.7282 15.9523 15.9523 16.0667 16.0667 16.4013 16.4013 16.4156 16.4156 16.5281 16.5281 16.7969 16.7969 16.9521 16.9521 17.2837 17.2837 17.4670 17.4670 17.7363 17.7363 17.8554 17.8554 17.9126 17.9126 18.0274 18.0274 18.1176 18.1176 18.6505 18.6505 18.7606 18.7606 18.8155 18.8155 19.3229 19.3229 19.6586 19.6586 19.7760 19.7760 19.8919 19.8919 20.0352 20.0352 20.2286 20.2286 20.3680 20.3680 20.6033 20.6033 20.7483 20.7483 20.8457 20.8457 20.9723 20.9723 21.0397 21.0397 21.1380 21.1380 21.4195 21.4195 21.5289 21.5289 21.5641 21.5641 21.6638 21.6638 21.7398 21.7398 22.1088 22.1088 22.2771 22.2771 22.3919 22.3919 22.6069 22.6069 22.9224 22.9224 23.1769 23.1769 23.5712 23.5712 23.6887 23.6887 23.7309 23.7309 23.9960 23.9960 24.0830 24.0830 24.5267 24.5267 24.8637 24.8637 25.0276 25.0276 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 9259 PWs) bands (ev): -64.8568 -64.8568 -64.8485 -64.8485 -64.7692 -64.7692 -64.7674 -64.7674 -64.7605 -64.7605 -64.7605 -64.7605 -64.7428 -64.7428 -64.7326 -64.7326 -40.5771 -40.5771 -40.5725 -40.5725 -40.5505 -40.5505 -40.5458 -40.5458 -33.2754 -33.2754 -33.2745 -33.2745 -33.2640 -33.2640 -33.2590 -33.2590 -33.2032 -33.2032 -33.1776 -33.1776 -33.0501 -33.0501 -33.0167 -33.0167 -21.5894 -21.5894 -21.5675 -21.5675 -21.3151 -21.3151 -21.3036 -21.3036 -21.2763 -21.2763 -21.2254 -21.2254 -21.1583 -21.1583 -21.1389 -21.1389 -20.8747 -20.8747 -20.8361 -20.8361 -20.8101 -20.8101 -20.7563 -20.7563 -20.6967 -20.6967 -20.6479 -20.6479 -20.5875 -20.5875 -20.5706 -20.5706 -14.9340 -14.9340 -14.9173 -14.9173 -14.8446 -14.8446 -14.8281 -14.8281 -7.3145 -7.3145 -7.3048 -7.3048 -7.2792 -7.2792 -7.2353 -7.2353 -7.1094 -7.1094 -7.0609 -7.0609 -7.0229 -7.0229 -7.0120 -7.0120 12.1980 12.1980 12.9531 12.9531 14.4136 14.4136 14.7184 14.7184 15.0247 15.0247 15.3528 15.3528 15.4765 15.4765 15.5628 15.5628 15.7761 15.7761 15.8454 15.8454 16.1129 16.1129 16.4253 16.4253 16.6575 16.6575 16.7167 16.7167 16.9584 16.9584 17.0287 17.0287 17.0879 17.0879 17.1566 17.1566 17.2868 17.2868 17.4329 17.4329 18.2621 18.2621 18.6748 18.6748 18.8420 18.8420 18.9445 18.9445 18.9960 18.9960 19.0875 19.0875 19.3313 19.3313 19.4296 19.4296 19.5761 19.5761 19.7033 19.7033 19.7439 19.7439 19.9382 19.9382 20.3083 20.3083 20.4093 20.4093 20.5722 20.5722 20.7286 20.7286 20.8909 20.8909 20.9659 20.9659 21.1576 21.1576 21.2325 21.2325 21.4751 21.4751 21.6055 21.6055 21.7143 21.7143 21.8162 21.8162 22.0348 22.0348 22.2111 22.2111 22.3195 22.3195 22.4827 22.4827 23.1918 23.1918 23.5272 23.5272 23.6205 23.6205 23.7184 23.7184 23.8563 23.8563 24.1819 24.1819 24.2320 24.2320 24.4499 24.4499 24.5766 24.5766 24.9321 24.9321 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9236 PWs) bands (ev): -64.8465 -64.8465 -64.8317 -64.8317 -64.7884 -64.7884 -64.7778 -64.7778 -64.7605 -64.7605 -64.7605 -64.7605 -64.7494 -64.7494 -64.7237 -64.7237 -40.5747 -40.5747 -40.5649 -40.5649 -40.5583 -40.5583 -40.5482 -40.5482 -33.2776 -33.2776 -33.2710 -33.2710 -33.2684 -33.2684 -33.2279 -33.2279 -33.1795 -33.1795 -33.1548 -33.1548 -33.1050 -33.1050 -33.0303 -33.0303 -21.5407 -21.5407 -21.4863 -21.4863 -21.3549 -21.3549 -21.2694 -21.2694 -21.2193 -21.2193 -21.1880 -21.1880 -21.0639 -21.0639 -21.0177 -21.0177 -20.9752 -20.9752 -20.9332 -20.9332 -20.8774 -20.8774 -20.8094 -20.8094 -20.7260 -20.7260 -20.7072 -20.7072 -20.6635 -20.6635 -20.5694 -20.5694 -14.9238 -14.9238 -14.8913 -14.8913 -14.8702 -14.8702 -14.8381 -14.8381 -7.3267 -7.3267 -7.2919 -7.2919 -7.2737 -7.2737 -7.1769 -7.1769 -7.1610 -7.1610 -7.0608 -7.0608 -7.0435 -7.0435 -7.0076 -7.0076 12.7175 12.7175 14.1753 14.1753 14.8384 14.8384 14.8804 14.8804 15.2973 15.2973 15.5383 15.5383 15.6221 15.6221 15.8480 15.8480 15.9769 15.9769 16.0161 16.0161 16.6022 16.6022 16.6316 16.6316 16.6807 16.6807 16.8038 16.8038 16.8427 16.8427 17.2381 17.2381 17.2798 17.2798 17.5941 17.5941 17.8081 17.8081 17.8599 17.8599 17.8629 17.8629 18.0661 18.0661 18.1154 18.1154 18.2660 18.2660 18.3362 18.3362 18.3564 18.3564 18.5303 18.5303 18.7951 18.7951 18.9641 18.9641 18.9967 18.9967 19.3126 19.3126 19.3383 19.3383 19.4253 19.4253 19.6287 19.6287 20.3305 20.3305 20.8142 20.8142 20.9884 20.9884 21.0907 21.0907 21.2971 21.2971 21.3906 21.3906 21.5606 21.5606 21.6442 21.6442 21.8450 21.8450 21.9556 21.9556 22.0736 22.0736 22.3169 22.3169 22.4688 22.4688 22.6757 22.6757 22.8283 22.8283 23.1890 23.1890 23.4084 23.4084 23.5031 23.5031 23.7852 23.7852 23.8497 23.8497 24.0738 24.0738 24.1709 24.1709 24.8558 24.8558 25.1807 25.1807 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 0.9261 0.9261 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2041 ( 9247 PWs) bands (ev): -64.8430 -64.8430 -64.8356 -64.8356 -64.7870 -64.7870 -64.7824 -64.7824 -64.7605 -64.7605 -64.7605 -64.7605 -64.7409 -64.7409 -64.7287 -64.7287 -40.5731 -40.5731 -40.5688 -40.5688 -40.5543 -40.5543 -40.5499 -40.5499 -33.2720 -33.2720 -33.2708 -33.2708 -33.2635 -33.2635 -33.2406 -33.2406 -33.1777 -33.1777 -33.1690 -33.1690 -33.0775 -33.0775 -33.0435 -33.0435 -21.5304 -21.5304 -21.5049 -21.5049 -21.3172 -21.3172 -21.2715 -21.2715 -21.2106 -21.2106 -21.1691 -21.1691 -21.1413 -21.1413 -21.0989 -21.0989 -20.9208 -20.9208 -20.8865 -20.8865 -20.8451 -20.8451 -20.7930 -20.7930 -20.7647 -20.7647 -20.7120 -20.7120 -20.6435 -20.6435 -20.5921 -20.5921 -14.9184 -14.9184 -14.9041 -14.9041 -14.8575 -14.8575 -14.8435 -14.8435 -7.3210 -7.3210 -7.3042 -7.3042 -7.2533 -7.2533 -7.2120 -7.2120 -7.1254 -7.1254 -7.0839 -7.0839 -7.0291 -7.0291 -7.0134 -7.0134 12.9806 12.9806 13.6395 13.6395 14.8603 14.8603 15.0155 15.0155 15.3384 15.3384 15.5006 15.5006 15.7671 15.7671 15.9068 15.9068 16.0100 16.0100 16.0883 16.0883 16.2629 16.2629 16.3702 16.3702 16.9299 16.9299 16.9405 16.9405 17.0386 17.0386 17.1634 17.1634 17.2478 17.2478 17.3381 17.3381 17.4652 17.4652 17.6556 17.6556 17.8429 17.8429 18.0117 18.0117 18.2661 18.2661 18.4048 18.4048 18.5598 18.5598 18.6223 18.6223 18.7890 18.7890 18.9102 18.9102 19.1169 19.1169 19.2006 19.2006 19.3390 19.3390 19.3740 19.3740 19.5285 19.5285 19.7601 19.7601 20.2799 20.2799 20.3642 20.3642 20.5984 20.5984 20.7778 20.7778 21.0002 21.0002 21.0806 21.0806 21.5768 21.5768 21.7001 21.7001 21.8687 21.8687 21.9459 21.9459 22.2072 22.2072 22.4001 22.4001 22.5554 22.5554 22.8072 22.8072 22.8712 22.8712 23.1591 23.1591 23.3164 23.3164 23.5406 23.5406 23.7441 23.7441 23.9792 23.9792 24.4278 24.4278 24.6448 24.6448 24.8453 24.8453 25.0716 25.0716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9240 PWs) bands (ev): -64.8352 -64.8352 -64.8226 -64.8226 -64.8015 -64.8015 -64.7869 -64.7869 -64.7605 -64.7605 -64.7605 -64.7605 -64.7494 -64.7494 -64.7220 -64.7220 -40.5713 -40.5713 -40.5618 -40.5618 -40.5614 -40.5614 -40.5517 -40.5517 -33.2780 -33.2780 -33.2700 -33.2700 -33.2688 -33.2688 -33.2041 -33.2041 -33.1607 -33.1607 -33.1540 -33.1540 -33.1271 -33.1271 -33.0489 -33.0489 -21.5268 -21.5268 -21.4155 -21.4155 -21.3801 -21.3801 -21.2614 -21.2614 -21.1386 -21.1386 -21.1063 -21.1063 -21.0398 -21.0398 -21.0111 -21.0111 -21.0020 -21.0020 -20.9741 -20.9741 -20.9322 -20.9322 -20.8917 -20.8917 -20.7642 -20.7642 -20.7300 -20.7300 -20.6819 -20.6819 -20.5696 -20.5696 -14.9108 -14.9108 -14.8818 -14.8818 -14.8797 -14.8797 -14.8510 -14.8510 -7.3305 -7.3305 -7.2848 -7.2848 -7.2607 -7.2607 -7.1944 -7.1944 -7.1416 -7.1416 -7.0667 -7.0667 -7.0604 -7.0604 -7.0047 -7.0047 13.4250 13.4250 14.3546 14.3546 14.9365 14.9365 15.1119 15.1119 15.1874 15.1874 15.5643 15.5643 15.7741 15.7741 16.0585 16.0585 16.3376 16.3376 16.3421 16.3421 16.5952 16.5952 16.7745 16.7745 16.8163 16.8163 17.1686 17.1686 17.1897 17.1897 17.2786 17.2786 17.4358 17.4358 17.6400 17.6400 17.7979 17.7979 17.8217 17.8217 17.9063 17.9063 18.0042 18.0042 18.0300 18.0300 18.1375 18.1375 18.1891 18.1891 18.1913 18.1913 18.3595 18.3595 18.4239 18.4239 18.4314 18.4314 18.5291 18.5291 18.6135 18.6135 18.7653 18.7653 18.7845 18.7845 18.9441 18.9441 20.3130 20.3130 20.9685 20.9685 21.0283 21.0283 21.0569 21.0569 21.1672 21.1672 21.5483 21.5483 21.6023 21.6023 21.6491 21.6491 21.7427 21.7427 21.7740 21.7740 21.9783 21.9783 22.2480 22.2480 22.3380 22.3380 22.4281 22.4281 22.9101 22.9101 23.1249 23.1249 23.2629 23.2629 23.5651 23.5651 23.7879 23.7879 23.9813 23.9813 24.0954 24.0954 24.4452 24.4452 24.8882 24.8882 25.3968 25.3968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 9274 PWs) bands (ev): -64.8318 -64.8318 -64.8254 -64.8254 -64.7997 -64.7997 -64.7933 -64.7933 -64.7605 -64.7605 -64.7605 -64.7605 -64.7403 -64.7403 -64.7273 -64.7273 -40.5700 -40.5700 -40.5665 -40.5665 -40.5566 -40.5566 -40.5530 -40.5530 -33.2708 -33.2708 -33.2696 -33.2696 -33.2634 -33.2634 -33.2303 -33.2303 -33.1596 -33.1596 -33.1576 -33.1576 -33.0979 -33.0979 -33.0626 -33.0626 -21.5088 -21.5088 -21.4629 -21.4629 -21.3222 -21.3222 -21.2631 -21.2631 -21.1685 -21.1685 -21.1162 -21.1162 -21.0690 -21.0690 -21.0291 -21.0291 -20.9909 -20.9909 -20.9816 -20.9816 -20.9035 -20.9035 -20.8248 -20.8248 -20.8064 -20.8064 -20.7204 -20.7204 -20.6619 -20.6619 -20.5965 -20.5965 -14.9068 -14.9068 -14.8957 -14.8957 -14.8658 -14.8658 -14.8550 -14.8550 -7.3237 -7.3237 -7.3030 -7.3030 -7.2379 -7.2379 -7.2031 -7.2031 -7.1327 -7.1327 -7.0993 -7.0993 -7.0325 -7.0325 -7.0118 -7.0118 13.6169 13.6169 14.0619 14.0619 14.9348 14.9348 15.0627 15.0627 15.4179 15.4179 15.7206 15.7206 15.7659 15.7659 16.0313 16.0313 16.2474 16.2474 16.2648 16.2648 16.5267 16.5267 16.6560 16.6560 16.8507 16.8507 17.1737 17.1737 17.2161 17.2161 17.3268 17.3268 17.4048 17.4048 17.4908 17.4908 17.6475 17.6475 17.7029 17.7029 17.8352 17.8352 17.9341 17.9341 17.9922 17.9922 18.0648 18.0648 18.0948 18.0948 18.2177 18.2177 18.2824 18.2824 18.3669 18.3669 18.5558 18.5558 18.6118 18.6118 18.8998 18.8998 19.0213 19.0213 19.3717 19.3717 19.4801 19.4801 20.3152 20.3152 20.3898 20.3898 20.6338 20.6338 20.7930 20.7930 21.0226 21.0226 21.1501 21.1501 21.5376 21.5376 21.6507 21.6507 21.8106 21.8106 21.9295 21.9295 22.1304 22.1304 22.4028 22.4028 22.4990 22.4990 22.5761 22.5761 22.8456 22.8456 23.2444 23.2444 23.4266 23.4266 23.4738 23.4738 23.5702 23.5702 24.1385 24.1385 24.3379 24.3379 24.6765 24.6765 24.7984 24.7984 25.1965 25.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9245 PWs) bands (ev): -64.8507 -64.8507 -64.8352 -64.8352 -64.7833 -64.7833 -64.7742 -64.7742 -64.7605 -64.7605 -64.7605 -64.7605 -64.7494 -64.7494 -64.7246 -64.7246 -40.5759 -40.5759 -40.5661 -40.5661 -40.5570 -40.5570 -40.5470 -40.5470 -33.2774 -33.2774 -33.2716 -33.2716 -33.2680 -33.2680 -33.2369 -33.2369 -33.1882 -33.1882 -33.1548 -33.1548 -33.0965 -33.0965 -33.0226 -33.0226 -21.5441 -21.5441 -21.5179 -21.5179 -21.3350 -21.3350 -21.2763 -21.2763 -21.2680 -21.2680 -21.2070 -21.2070 -21.0665 -21.0665 -21.0236 -21.0236 -20.9672 -20.9672 -20.9329 -20.9329 -20.8351 -20.8351 -20.7931 -20.7931 -20.7165 -20.7165 -20.6959 -20.6959 -20.6288 -20.6288 -20.5821 -20.5821 -14.9287 -14.9287 -14.8954 -14.8954 -14.8662 -14.8662 -14.8333 -14.8333 -7.3285 -7.3285 -7.2925 -7.2925 -7.2774 -7.2774 -7.1721 -7.1721 -7.1670 -7.1670 -7.0593 -7.0593 -7.0380 -7.0380 -7.0065 -7.0065 12.4704 12.4704 14.0433 14.0433 14.7513 14.7513 14.7937 14.7937 15.3313 15.3313 15.4600 15.4600 15.5975 15.5975 15.7681 15.7681 15.7906 15.7906 15.9218 15.9218 16.5541 16.5541 16.6089 16.6089 16.6392 16.6392 16.6963 16.6963 16.7395 16.7395 17.0160 17.0160 17.2830 17.2830 17.6897 17.6897 17.7508 17.7508 17.8318 17.8318 17.9739 17.9739 18.0410 18.0410 18.2273 18.2273 18.2548 18.2548 18.3355 18.3355 18.5828 18.5828 18.6574 18.6574 18.9299 18.9299 19.2775 19.2775 19.3036 19.3036 19.3667 19.3667 19.7152 19.7152 19.8041 19.8041 19.9137 19.9137 20.3114 20.3114 20.6535 20.6535 20.8398 20.8398 21.0729 21.0729 21.1079 21.1079 21.4831 21.4831 21.5240 21.5240 21.7378 21.7378 21.8867 21.8867 21.9952 21.9952 22.2867 22.2867 22.3524 22.3524 22.4952 22.4952 22.6791 22.6791 23.0802 23.0802 23.2754 23.2754 23.4252 23.4252 23.4617 23.4617 23.6626 23.6626 23.8510 23.8510 24.2427 24.2427 24.5670 24.5670 24.5866 24.5866 24.6675 24.6675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 9263 PWs) bands (ev): -64.8471 -64.8471 -64.8394 -64.8394 -64.7821 -64.7821 -64.7782 -64.7782 -64.7605 -64.7605 -64.7605 -64.7605 -64.7412 -64.7412 -64.7295 -64.7295 -40.5742 -40.5742 -40.5698 -40.5698 -40.5533 -40.5533 -40.5487 -40.5487 -33.2725 -33.2725 -33.2714 -33.2714 -33.2636 -33.2636 -33.2458 -33.2458 -33.1852 -33.1852 -33.1721 -33.1721 -33.0696 -33.0696 -33.0359 -33.0359 -21.5397 -21.5397 -21.5264 -21.5264 -21.3050 -21.3050 -21.2784 -21.2784 -21.2472 -21.2472 -21.1910 -21.1910 -21.1471 -21.1471 -21.1094 -21.1094 -20.9071 -20.9071 -20.8703 -20.8703 -20.8257 -20.8257 -20.7774 -20.7774 -20.7411 -20.7411 -20.6956 -20.6956 -20.6297 -20.6297 -20.5988 -20.5988 -14.9229 -14.9229 -14.9078 -14.9078 -14.8538 -14.8538 -14.8390 -14.8390 -7.3278 -7.3278 -7.2904 -7.2904 -7.2689 -7.2689 -7.2134 -7.2134 -7.1243 -7.1243 -7.0709 -7.0709 -7.0400 -7.0400 -7.0060 -7.0060 12.7496 12.7496 13.4566 13.4566 14.8054 14.8054 14.9860 14.9860 15.2716 15.2716 15.3723 15.3723 15.5737 15.5737 15.9035 15.9035 15.9648 15.9648 16.0335 16.0335 16.2511 16.2511 16.2901 16.2901 16.8274 16.8274 16.8730 16.8730 17.0172 17.0172 17.1146 17.1146 17.1517 17.1517 17.2300 17.2300 17.4354 17.4354 17.5266 17.5266 18.0336 18.0336 18.2119 18.2119 18.5184 18.5184 18.6111 18.6111 18.6867 18.6867 18.7302 18.7302 19.0212 19.0212 19.0747 19.0747 19.1511 19.1511 19.3069 19.3069 19.4967 19.4967 19.6528 19.6528 19.7602 19.7602 19.9081 19.9081 20.1248 20.1248 20.4173 20.4173 20.6268 20.6268 20.7616 20.7616 20.9892 20.9892 21.1006 21.1006 21.3473 21.3473 21.6031 21.6031 21.9470 21.9470 22.1513 22.1513 22.2930 22.2930 22.4030 22.4030 22.5836 22.5836 22.7036 22.7036 23.0659 23.0659 23.3473 23.3473 23.5160 23.5160 23.6399 23.6399 23.8521 23.8521 24.0605 24.0605 24.2755 24.2755 24.3787 24.3787 24.6855 24.6855 24.8313 24.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2380 0.2380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9229 PWs) bands (ev): -64.8352 -64.8352 -64.8226 -64.8226 -64.8015 -64.8015 -64.7869 -64.7869 -64.7605 -64.7605 -64.7605 -64.7605 -64.7494 -64.7494 -64.7220 -64.7220 -40.5713 -40.5713 -40.5618 -40.5618 -40.5614 -40.5614 -40.5518 -40.5518 -33.2780 -33.2780 -33.2700 -33.2700 -33.2684 -33.2684 -33.2050 -33.2050 -33.1598 -33.1598 -33.1545 -33.1545 -33.1272 -33.1272 -33.0488 -33.0488 -21.5156 -21.5156 -21.4517 -21.4517 -21.3166 -21.3166 -21.2802 -21.2802 -21.1831 -21.1831 -21.1165 -21.1165 -21.0569 -21.0569 -21.0204 -21.0204 -20.9830 -20.9830 -20.9550 -20.9550 -20.9107 -20.9107 -20.8639 -20.8639 -20.7906 -20.7906 -20.7218 -20.7218 -20.6685 -20.6685 -20.5910 -20.5910 -14.9114 -14.9114 -14.8821 -14.8821 -14.8794 -14.8794 -14.8504 -14.8504 -7.3394 -7.3394 -7.2751 -7.2751 -7.2639 -7.2639 -7.1800 -7.1800 -7.1518 -7.1518 -7.0758 -7.0758 -7.0586 -7.0586 -6.9990 -6.9990 13.3745 13.3745 14.6001 14.6001 14.9924 14.9924 15.1767 15.1767 15.2801 15.2801 15.5690 15.5690 15.6397 15.6397 15.9035 15.9035 15.9950 15.9950 16.2582 16.2582 16.6762 16.6762 16.8602 16.8602 16.9181 16.9181 17.0640 17.0640 17.1044 17.1044 17.1546 17.1546 17.2569 17.2569 17.3810 17.3810 17.7631 17.7631 17.8135 17.8135 17.8756 17.8756 17.9548 17.9548 18.0835 18.0835 18.1544 18.1544 18.2374 18.2374 18.2684 18.2684 18.3392 18.3392 18.4621 18.4621 18.5497 18.5497 18.6867 18.6867 18.7423 18.7423 18.9883 18.9883 19.1297 19.1297 19.2772 19.2772 20.1280 20.1280 20.4878 20.4878 20.6869 20.6869 20.9460 20.9460 21.1201 21.1201 21.3044 21.3044 21.5560 21.5560 21.8081 21.8081 21.8985 21.8985 22.0835 22.0835 22.1538 22.1538 22.3962 22.3962 22.5644 22.5644 22.7616 22.7616 23.0501 23.0501 23.2113 23.2113 23.2919 23.2919 23.6030 23.6030 23.7816 23.7816 23.9039 23.9039 24.2789 24.2789 24.4547 24.4547 24.5045 24.5045 24.8821 24.8821 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 0.8798 0.8798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 9253 PWs) bands (ev): -64.8318 -64.8318 -64.8254 -64.8254 -64.7997 -64.7997 -64.7933 -64.7933 -64.7605 -64.7605 -64.7605 -64.7605 -64.7402 -64.7402 -64.7273 -64.7273 -40.5700 -40.5700 -40.5665 -40.5665 -40.5566 -40.5566 -40.5531 -40.5531 -33.2703 -33.2703 -33.2695 -33.2695 -33.2635 -33.2635 -33.2306 -33.2306 -33.1598 -33.1598 -33.1577 -33.1577 -33.0978 -33.0978 -33.0625 -33.0625 -21.5033 -21.5033 -21.4675 -21.4675 -21.2986 -21.2986 -21.2621 -21.2621 -21.1927 -21.1927 -21.1477 -21.1477 -21.0824 -21.0824 -21.0478 -21.0478 -20.9768 -20.9768 -20.9407 -20.9407 -20.8840 -20.8840 -20.8350 -20.8350 -20.7895 -20.7895 -20.7111 -20.7111 -20.6704 -20.6704 -20.6159 -20.6159 -14.9073 -14.9073 -14.8960 -14.8960 -14.8655 -14.8655 -14.8544 -14.8544 -7.3389 -7.3389 -7.2795 -7.2795 -7.2546 -7.2546 -7.1850 -7.1850 -7.1466 -7.1466 -7.0856 -7.0856 -7.0556 -7.0556 -6.9979 -6.9979 13.5940 13.5940 14.1448 14.1448 15.0194 15.0194 15.1227 15.1227 15.5363 15.5363 15.6762 15.6762 15.7343 15.7343 15.8390 15.8390 16.1125 16.1125 16.2724 16.2724 16.5207 16.5207 16.6023 16.6023 16.9646 16.9646 17.1040 17.1040 17.1811 17.1811 17.2568 17.2568 17.2915 17.2915 17.3755 17.3755 17.4263 17.4263 17.5534 17.5534 17.8136 17.8136 17.8881 17.8881 17.9880 17.9880 18.0527 18.0527 18.1471 18.1471 18.2738 18.2738 18.3681 18.3681 18.5338 18.5338 18.7461 18.7461 18.9435 18.9435 19.1235 19.1235 19.2972 19.2972 19.4134 19.4134 19.5278 19.5278 20.0438 20.0438 20.1936 20.1936 20.4301 20.4301 20.6745 20.6745 20.9482 20.9482 21.1567 21.1567 21.2807 21.2807 21.5041 21.5041 22.0797 22.0797 22.2536 22.2536 22.3541 22.3541 22.4816 22.4816 22.6096 22.6096 22.9066 22.9066 23.0554 23.0554 23.2385 23.2385 23.4034 23.4034 23.5147 23.5147 23.6281 23.6281 23.9356 23.9356 24.3790 24.3790 24.5600 24.5600 24.7838 24.7838 24.8987 24.8987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9270 PWs) bands (ev): -64.8219 -64.8219 -64.8156 -64.8156 -64.8156 -64.8156 -64.7940 -64.7940 -64.7605 -64.7605 -64.7605 -64.7605 -64.7494 -64.7494 -64.7213 -64.7213 -40.5666 -40.5666 -40.5665 -40.5665 -40.5566 -40.5566 -40.5565 -40.5565 -33.2783 -33.2783 -33.2694 -33.2694 -33.2682 -33.2682 -33.1858 -33.1858 -33.1557 -33.1557 -33.1471 -33.1471 -33.1449 -33.1449 -33.0611 -33.0611 -21.5054 -21.5054 -21.4243 -21.4243 -21.3154 -21.3154 -21.2479 -21.2479 -21.1506 -21.1506 -21.1470 -21.1470 -21.0318 -21.0318 -21.0132 -21.0132 -20.9985 -20.9985 -20.9526 -20.9526 -20.9345 -20.9345 -20.8653 -20.8653 -20.8378 -20.8378 -20.7322 -20.7322 -20.6668 -20.6668 -20.6145 -20.6145 -14.8971 -14.8971 -14.8948 -14.8948 -14.8670 -14.8670 -14.8644 -14.8644 -7.3478 -7.3478 -7.2716 -7.2716 -7.2523 -7.2523 -7.1700 -7.1700 -7.1553 -7.1553 -7.0913 -7.0913 -7.0631 -7.0631 -6.9928 -6.9928 13.9191 13.9191 14.9331 14.9331 14.9875 14.9875 15.1196 15.1196 15.6181 15.6181 15.6228 15.6228 15.6962 15.6962 15.8963 15.8963 15.9059 15.9059 16.0962 16.0962 16.7697 16.7697 16.8357 16.8357 17.0052 17.0052 17.0828 17.0828 17.1026 17.1026 17.1948 17.1948 17.3294 17.3294 17.4071 17.4071 17.4489 17.4489 17.4658 17.4658 17.7033 17.7033 17.7607 17.7607 17.9289 17.9289 17.9720 17.9720 18.1852 18.1852 18.3219 18.3219 18.3562 18.3562 18.5117 18.5117 18.5455 18.5455 18.9098 18.9098 18.9232 18.9232 18.9525 18.9525 19.1670 19.1670 19.2090 19.2090 20.0692 20.0692 20.2138 20.2138 20.3593 20.3593 20.4743 20.4743 20.6579 20.6579 21.1517 21.1517 21.8311 21.8311 21.8457 21.8457 22.1781 22.1781 22.3048 22.3048 22.4189 22.4189 22.4692 22.4692 22.8246 22.8246 22.8636 22.8636 23.0052 23.0052 23.0632 23.0632 23.3807 23.3807 23.7859 23.7859 23.8226 23.8226 24.0117 24.0117 24.0483 24.0483 24.0737 24.0737 24.2416 24.2416 24.7262 24.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 9225 PWs) bands (ev): -64.8166 -64.8166 -64.8155 -64.8155 -64.8155 -64.8155 -64.8034 -64.8034 -64.7605 -64.7605 -64.7605 -64.7605 -64.7400 -64.7400 -64.7266 -64.7266 -40.5666 -40.5666 -40.5666 -40.5666 -40.5565 -40.5565 -40.5565 -40.5565 -33.2693 -33.2693 -33.2688 -33.2688 -33.2637 -33.2637 -33.2260 -33.2260 -33.1479 -33.1479 -33.1449 -33.1449 -33.1143 -33.1143 -33.0755 -33.0755 -21.4924 -21.4924 -21.4406 -21.4406 -21.2989 -21.2989 -21.2233 -21.2233 -21.1776 -21.1776 -21.1707 -21.1707 -21.0724 -21.0724 -20.9980 -20.9980 -20.9777 -20.9777 -20.9533 -20.9533 -20.9427 -20.9427 -20.8746 -20.8746 -20.7774 -20.7774 -20.6988 -20.6988 -20.6982 -20.6982 -20.6407 -20.6407 -14.8971 -14.8971 -14.8946 -14.8946 -14.8669 -14.8669 -14.8644 -14.8644 -7.3485 -7.3485 -7.2682 -7.2682 -7.2505 -7.2505 -7.1675 -7.1675 -7.1570 -7.1570 -7.0932 -7.0932 -7.0695 -7.0695 -6.9897 -6.9897 14.0922 14.0922 14.5800 14.5800 15.0452 15.0452 15.0959 15.0959 15.5254 15.5254 15.5716 15.5716 15.8637 15.8637 15.8737 15.8737 16.2677 16.2677 16.3316 16.3316 16.8672 16.8672 16.8868 16.8868 16.9240 16.9240 17.0379 17.0379 17.0916 17.0916 17.1379 17.1379 17.2539 17.2539 17.3218 17.3218 17.3588 17.3588 17.3888 17.3888 17.4338 17.4338 17.5555 17.5555 17.5868 17.5868 17.7978 17.7978 18.1032 18.1032 18.1456 18.1456 18.5730 18.5730 18.6828 18.6828 18.8627 18.8627 18.9352 18.9352 19.2610 19.2610 19.3115 19.3115 19.4002 19.4002 19.5663 19.5663 19.8602 19.8602 19.9810 19.9810 20.1160 20.1160 20.5593 20.5593 20.6157 20.6157 21.0081 21.0081 21.4262 21.4262 21.4718 21.4718 22.2176 22.2176 22.3525 22.3525 22.6437 22.6437 22.7491 22.7491 22.7781 22.7781 22.9988 22.9988 23.0199 23.0199 23.1519 23.1519 23.4998 23.4998 23.6180 23.6180 23.7335 23.7335 23.7763 23.7763 24.1176 24.1176 24.3097 24.3097 24.6338 24.6338 24.6710 24.6710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21.3315 ev ! total energy = -2099.65070550 Ry Harris-Foulkes estimate = -2099.65070551 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -399.37523876 Ry hartree contribution = 298.53563976 Ry xc contribution = -472.18559263 Ry ewald contribution = -1526.62519448 Ry smearing contrib. (-TS) = -0.00031940 Ry convergence has been achieved in 11 iterations Writing output data file HfOs2.save init_run : 4.81s CPU 4.95s WALL ( 1 calls) electrons : 192.70s CPU 194.32s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.45s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 170.24s CPU 171.73s WALL ( 12 calls) sum_band : 20.44s CPU 20.53s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.99s CPU 2.02s WALL ( 12 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.33s WALL ( 350 calls) cegterg : 164.47s CPU 165.90s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.71s CPU 2.70s WALL ( 168 calls) addusdens : 0.95s CPU 0.96s WALL ( 12 calls) Called by *egterg: h_psi : 81.01s CPU 81.85s WALL ( 705 calls) s_psi : 14.23s CPU 14.13s WALL ( 705 calls) g_psi : 0.21s CPU 0.17s WALL ( 523 calls) cdiaghg : 50.28s CPU 50.97s WALL ( 677 calls) cegterg:over : 8.10s CPU 8.10s WALL ( 523 calls) cegterg:upda : 6.15s CPU 6.16s WALL ( 523 calls) cegterg:last : 2.76s CPU 2.81s WALL ( 168 calls) cdiaghg:chol : 3.39s CPU 3.44s WALL ( 677 calls) cdiaghg:inve : 2.65s CPU 2.69s WALL ( 677 calls) cdiaghg:para : 4.80s CPU 4.85s WALL ( 1354 calls) Called by h_psi: h_psi:vloc : 59.31s CPU 60.03s WALL ( 705 calls) h_psi:vnl : 21.31s CPU 21.39s WALL ( 705 calls) add_vuspsi : 11.56s CPU 11.62s WALL ( 705 calls) General routines calbec : 13.62s CPU 13.59s WALL ( 873 calls) fft : 0.12s CPU 0.14s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 66.85s CPU 67.61s WALL ( 429748 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 21.09s CPU 22.26s WALL ( 430210 calls) PWSCF : 3m23.48s CPU 3m26.95s WALL This run was terminated on: 19:32:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=