Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 39 11 2159 1003 157 Max 68 40 12 2160 1022 162 Sum 2383 1417 421 77755 36483 5733 bravais-lattice index = 14 lattice parameter (alat) = 9.7151 a.u. unit-cell volume = 663.2609 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 9.715081 celldm(2)= 1.000000 celldm(3)= 0.835246 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 0.835246 ) 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 1.197252 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Rh 17.00 102.90550 Rh( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1995420), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3990840), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5986260), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1995420), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3990840), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5986260), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1995420), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3990840), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5986260), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1995420), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3990840), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5986260), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1995420), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3990840), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5986260), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1995420), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3990840), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5986260), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1995420), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3990840), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5986260), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 77755 G-vectors FFT dimensions: ( 60, 60, 50) Smooth grid: 36483 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 280, 116) NL pseudopotentials 0.44 Mb ( 140, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2160) G-vector shells 0.01 Mb ( 998) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 280, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.72 Mb ( 204, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.99347, renormalised to 96.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 46.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 1.5 total cpu time spent up to now is 21.2 secs total energy = -1215.80811761 Ry Harris-Foulkes estimate = -1216.11813088 Ry estimated scf accuracy < 0.39851757 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 3.6 total cpu time spent up to now is 32.4 secs total energy = -1215.44090597 Ry Harris-Foulkes estimate = -1216.35415236 Ry estimated scf accuracy < 3.05450777 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 3.3 total cpu time spent up to now is 42.7 secs total energy = -1215.92747753 Ry Harris-Foulkes estimate = -1216.08821517 Ry estimated scf accuracy < 0.90161948 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs total energy = -1215.99768279 Ry Harris-Foulkes estimate = -1216.01897601 Ry estimated scf accuracy < 0.08080299 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-05, avg # of iterations = 1.5 total cpu time spent up to now is 56.5 secs total energy = -1216.00417899 Ry Harris-Foulkes estimate = -1216.00565774 Ry estimated scf accuracy < 0.00605466 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-06, avg # of iterations = 3.5 total cpu time spent up to now is 65.2 secs total energy = -1216.00441883 Ry Harris-Foulkes estimate = -1216.00471318 Ry estimated scf accuracy < 0.00087009 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-07, avg # of iterations = 2.6 total cpu time spent up to now is 72.9 secs total energy = -1216.00455805 Ry Harris-Foulkes estimate = -1216.00455921 Ry estimated scf accuracy < 0.00000799 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 82.3 secs total energy = -1216.00455905 Ry Harris-Foulkes estimate = -1216.00456070 Ry estimated scf accuracy < 0.00000440 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 2.1 total cpu time spent up to now is 89.7 secs total energy = -1216.00455969 Ry Harris-Foulkes estimate = -1216.00455970 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 3.3 total cpu time spent up to now is 99.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4555 PWs) bands (ev): -59.7131 -59.7131 -59.5979 -59.5979 -59.5979 -59.5979 -59.3893 -59.3893 -59.3891 -59.3891 -30.3453 -30.3453 -30.2975 -30.2975 -30.2211 -30.2211 -30.0327 -30.0327 -29.8829 -29.8829 -26.7125 -26.7125 -26.5680 -26.5680 -26.4095 -26.4095 -26.3890 -26.3890 -26.2195 -26.2195 -26.0665 -26.0665 -26.0562 -26.0562 -26.0297 -26.0297 -25.9251 -25.9251 -25.9132 -25.9132 -23.3116 -23.3116 -4.3112 -4.3112 -2.8808 -2.8808 -2.8736 -2.8736 11.4698 11.4698 12.7596 12.7596 14.1411 14.1411 14.1666 14.1666 14.2323 14.2323 14.3839 14.3839 14.4079 14.4079 14.6997 14.6997 15.0827 15.0827 15.1008 15.1008 15.9229 15.9229 16.1120 16.1120 16.1364 16.1364 16.6048 16.6048 16.7697 16.7697 16.8668 16.8668 17.3771 17.3771 17.4627 17.4627 18.0812 18.0812 18.1061 18.1061 18.2151 18.2151 18.3910 18.3910 18.5446 18.5446 19.9868 19.9868 20.0569 20.0569 20.5094 20.5094 20.9016 20.9016 21.4880 21.4880 21.5758 21.5758 21.9332 21.9332 21.9697 21.9697 22.4582 22.4582 22.6442 22.6442 23.1660 23.1660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 4585 PWs) bands (ev): -59.7096 -59.7096 -59.5980 -59.5980 -59.5980 -59.5980 -59.3930 -59.3930 -59.3892 -59.3892 -30.3488 -30.3488 -30.2979 -30.2979 -30.1996 -30.1996 -30.0363 -30.0363 -29.9013 -29.9013 -26.7142 -26.7142 -26.5346 -26.5346 -26.4148 -26.4148 -26.4070 -26.4070 -26.2325 -26.2325 -26.0407 -26.0407 -26.0363 -26.0363 -26.0157 -26.0157 -25.9685 -25.9685 -25.9200 -25.9200 -23.3110 -23.3110 -4.3151 -4.3151 -2.8838 -2.8838 -2.8808 -2.8808 11.7248 11.7248 12.9566 12.9566 13.5939 13.5939 14.3042 14.3042 14.3049 14.3049 14.3228 14.3228 14.3452 14.3452 14.7996 14.7996 14.8833 14.8833 14.8877 14.8877 16.2821 16.2821 16.3843 16.3843 16.4129 16.4129 16.4989 16.4989 16.7088 16.7088 16.9948 16.9948 17.8278 17.8278 17.8326 17.8326 18.0978 18.0978 18.1686 18.1686 18.2352 18.2352 18.5048 18.5048 18.6266 18.6266 19.3373 19.3373 19.3599 19.3599 19.7090 19.7090 20.5023 20.5023 21.2752 21.2752 21.3673 21.3673 21.7665 21.7665 21.7912 21.7912 21.8744 21.8744 22.3295 22.3295 24.5009 24.5009 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3991 ( 4567 PWs) bands (ev): -59.7023 -59.7023 -59.5979 -59.5979 -59.5979 -59.5979 -59.4007 -59.4007 -59.3891 -59.3891 -30.3559 -30.3559 -30.2988 -30.2988 -30.1450 -30.1450 -30.0435 -30.0435 -29.9497 -29.9497 -26.7177 -26.7177 -26.4657 -26.4657 -26.4572 -26.4572 -26.3764 -26.3764 -26.2490 -26.2490 -26.0828 -26.0828 -26.0175 -26.0175 -25.9984 -25.9984 -25.9729 -25.9729 -25.9366 -25.9366 -23.3096 -23.3096 -4.3229 -4.3229 -2.9037 -2.9037 -2.8807 -2.8807 12.3031 12.3031 12.8714 12.8714 13.5547 13.5547 13.9656 13.9656 13.9908 13.9908 14.7281 14.7281 14.7603 14.7603 14.9743 14.9743 14.9789 14.9789 14.9853 14.9853 16.1036 16.1036 16.1994 16.1994 16.3682 16.3682 16.5410 16.5410 16.6642 16.6642 17.7247 17.7247 18.0243 18.0243 18.0678 18.0678 18.1278 18.1278 18.2509 18.2509 18.3367 18.3367 18.4390 18.4390 18.5228 18.5228 18.6115 18.6115 19.0191 19.0191 19.0262 19.0262 20.5000 20.5000 20.7101 20.7101 20.8095 20.8095 21.0087 21.0087 21.0360 21.0360 21.6485 21.6485 22.8077 22.8077 26.3829 26.3829 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 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 k = 0.0000 0.0000-0.5986 ( 4604 PWs) bands (ev): -59.6987 -59.6987 -59.5979 -59.5979 -59.5979 -59.5979 -59.4046 -59.4046 -59.3892 -59.3892 -30.3594 -30.3594 -30.2992 -30.2992 -30.1022 -30.1022 -30.0471 -30.0471 -29.9894 -29.9894 -26.7196 -26.7196 -26.4755 -26.4755 -26.4463 -26.4463 -26.2920 -26.2920 -26.2546 -26.2546 -26.1941 -26.1941 -26.0075 -26.0075 -25.9800 -25.9800 -25.9517 -25.9517 -25.9484 -25.9484 -23.3090 -23.3090 -4.3269 -4.3269 -2.9135 -2.9135 -2.8808 -2.8808 12.6064 12.6064 12.6286 12.6286 13.8087 13.8087 13.8348 13.8348 14.1983 14.1983 14.8720 14.8720 14.9519 14.9519 15.0254 15.0254 15.0874 15.0874 15.1251 15.1251 16.2424 16.2424 16.2864 16.2864 16.3438 16.3438 16.5686 16.5686 16.5733 16.5733 16.6509 16.6509 17.1611 17.1611 17.3138 17.3138 18.0510 18.0510 18.3387 18.3387 18.4147 18.4147 18.9017 18.9017 18.9413 18.9413 19.2181 19.2181 19.5498 19.5498 19.6229 19.6229 20.1608 20.1608 20.2475 20.2475 20.4997 20.4997 20.6034 20.6034 20.6443 20.6443 21.3980 21.3980 23.1029 23.1029 27.4441 27.4441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4570 PWs) bands (ev): -59.7067 -59.7067 -59.6052 -59.6052 -59.5979 -59.5979 -59.3890 -59.3890 -59.3887 -59.3887 -30.3373 -30.3373 -30.2942 -30.2942 -30.2243 -30.2243 -30.0258 -30.0258 -29.8930 -29.8930 -26.6967 -26.6967 -26.5672 -26.5672 -26.4073 -26.4073 -26.3885 -26.3885 -26.2056 -26.2056 -26.0765 -26.0765 -26.0522 -26.0522 -26.0461 -26.0461 -25.9380 -25.9380 -25.9213 -25.9213 -23.3102 -23.3102 -4.3124 -4.3124 -2.8836 -2.8836 -2.8745 -2.8745 11.7160 11.7160 12.9874 12.9874 14.1748 14.1748 14.2593 14.2593 14.3563 14.3563 14.4382 14.4382 14.6041 14.6041 14.7991 14.7991 14.9077 14.9077 15.0830 15.0830 15.7739 15.7739 15.9205 15.9205 16.0553 16.0553 16.5563 16.5563 16.7983 16.7983 16.9829 16.9829 17.4206 17.4206 17.5112 17.5112 17.9938 17.9938 18.0712 18.0712 18.1364 18.1364 18.3278 18.3278 18.4873 18.4873 19.1510 19.1510 19.7775 19.7775 20.0341 20.0341 20.1100 20.1100 21.0985 21.0985 21.3439 21.3439 21.5808 21.5808 22.8557 22.8557 22.9858 22.9858 23.1354 23.1354 23.5874 23.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 4576 PWs) bands (ev): -59.7033 -59.7033 -59.6049 -59.6049 -59.5979 -59.5979 -59.3926 -59.3926 -59.3891 -59.3891 -30.3401 -30.3401 -30.2939 -30.2939 -30.2040 -30.2040 -30.0303 -30.0303 -29.9108 -29.9108 -26.6976 -26.6976 -26.5358 -26.5358 -26.4218 -26.4218 -26.3891 -26.3891 -26.2270 -26.2270 -26.0595 -26.0595 -26.0424 -26.0424 -26.0183 -26.0183 -25.9801 -25.9801 -25.9231 -25.9231 -23.3097 -23.3097 -4.3159 -4.3159 -2.8857 -2.8857 -2.8815 -2.8815 11.9620 11.9620 13.1828 13.1828 13.6313 13.6313 14.2841 14.2841 14.3480 14.3480 14.4054 14.4054 14.5438 14.5438 14.8807 14.8807 14.9338 14.9338 14.9678 14.9678 16.0747 16.0747 16.2297 16.2297 16.3618 16.3618 16.5533 16.5533 16.6867 16.6867 16.8246 16.8246 17.6807 17.6807 17.7771 17.7771 17.9376 17.9376 18.1179 18.1179 18.2379 18.2379 18.4779 18.4779 18.5557 18.5557 18.7214 18.7214 19.2498 19.2498 19.9193 19.9193 20.0123 20.0123 20.3937 20.3937 21.2595 21.2595 21.3876 21.3876 22.1049 22.1049 23.1557 23.1557 23.2622 23.2622 24.0828 24.0828 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 0.8292 0.8292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3991 ( 4583 PWs) bands (ev): -59.6963 -59.6963 -59.6042 -59.6042 -59.5979 -59.5979 -59.3999 -59.3999 -59.3897 -59.3897 -30.3457 -30.3457 -30.2933 -30.2933 -30.1528 -30.1528 -30.0393 -30.0393 -29.9568 -29.9568 -26.6994 -26.6994 -26.4698 -26.4698 -26.4506 -26.4506 -26.3659 -26.3659 -26.2509 -26.2509 -26.1000 -26.1000 -26.0349 -26.0349 -26.0060 -26.0060 -25.9710 -25.9710 -25.9362 -25.9362 -23.3085 -23.3085 -4.3230 -4.3230 -2.9035 -2.9035 -2.8817 -2.8817 12.5356 12.5356 12.9692 12.9692 13.7688 13.7688 14.0210 14.0210 14.0779 14.0779 14.5842 14.5842 14.7652 14.7652 15.0284 15.0284 15.1549 15.1549 15.2218 15.2218 15.8288 15.8288 16.0500 16.0500 16.3556 16.3556 16.7100 16.7100 16.7883 16.7883 17.0244 17.0244 17.6090 17.6090 17.6890 17.6890 17.9721 17.9721 18.1935 18.1935 18.2728 18.2728 18.4742 18.4742 18.5402 18.5402 18.8947 18.8947 19.1886 19.1886 19.3933 19.3933 19.8491 19.8491 19.9156 19.9156 20.8722 20.8722 21.1703 21.1703 21.5010 21.5010 22.2725 22.2725 23.0657 23.0657 25.2168 25.2168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.5986 ( 4592 PWs) bands (ev): -59.6927 -59.6927 -59.6039 -59.6039 -59.5979 -59.5979 -59.4037 -59.4037 -59.3900 -59.3900 -30.3485 -30.3485 -30.2931 -30.2931 -30.1140 -30.1140 -30.0438 -30.0438 -29.9930 -29.9930 -26.7003 -26.7003 -26.4703 -26.4703 -26.4399 -26.4399 -26.2985 -26.2985 -26.2578 -26.2578 -26.1972 -26.1972 -26.0277 -26.0277 -25.9919 -25.9919 -25.9487 -25.9487 -25.9474 -25.9474 -23.3080 -23.3080 -4.3266 -4.3266 -2.9127 -2.9127 -2.8814 -2.8814 12.7312 12.7312 12.8763 12.8763 13.8681 13.8681 13.9251 13.9251 14.3975 14.3975 14.8553 14.8553 14.9826 14.9826 15.0508 15.0508 15.1339 15.1339 15.1573 15.1573 15.8216 15.8216 15.8927 15.8927 16.3441 16.3441 16.5706 16.5706 16.5805 16.5805 16.9633 16.9633 17.2589 17.2589 17.6115 17.6115 17.7287 17.7287 17.9338 17.9338 18.2639 18.2639 18.6044 18.6044 18.8004 18.8004 18.9977 18.9977 19.5972 19.5972 19.6726 19.6726 20.1746 20.1746 20.2766 20.2766 20.3250 20.3250 20.8466 20.8466 21.2212 21.2212 21.2746 21.2746 23.1808 23.1808 26.0723 26.0723 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 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4594 PWs) bands (ev): -59.6899 -59.6899 -59.6236 -59.6236 -59.5980 -59.5980 -59.3884 -59.3884 -59.3881 -59.3881 -30.3228 -30.3228 -30.2828 -30.2828 -30.2336 -30.2336 -30.0066 -30.0066 -29.9190 -29.9190 -26.6645 -26.6645 -26.5576 -26.5576 -26.4422 -26.4422 -26.3362 -26.3362 -26.1899 -26.1899 -26.1140 -26.1140 -26.0777 -26.0777 -26.0355 -26.0355 -25.9723 -25.9723 -25.9307 -25.9307 -23.3075 -23.3075 -4.3146 -4.3146 -2.8899 -2.8899 -2.8752 -2.8752 12.3433 12.3433 13.5687 13.5687 14.1918 14.1918 14.4078 14.4078 14.5179 14.5179 14.5552 14.5552 14.7457 14.7457 14.8881 14.8881 15.0197 15.0197 15.3339 15.3339 15.4022 15.4022 15.5069 15.5069 15.8671 15.8671 16.4333 16.4333 16.8867 16.8867 17.2602 17.2602 17.4230 17.4230 17.6171 17.6171 17.6853 17.6853 17.9118 17.9118 17.9764 17.9764 18.1565 18.1565 18.2094 18.2094 18.3380 18.3380 18.6553 18.6553 18.8844 18.8844 20.0547 20.0547 20.2870 20.2870 21.5404 21.5404 21.9061 21.9061 22.7428 22.7428 23.0008 23.0008 23.0266 23.0266 25.0677 25.0677 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 4566 PWs) bands (ev): -59.6868 -59.6868 -59.6225 -59.6225 -59.5979 -59.5979 -59.3915 -59.3915 -59.3891 -59.3891 -30.3249 -30.3249 -30.2795 -30.2795 -30.2165 -30.2165 -30.0135 -30.0135 -29.9348 -29.9348 -26.6610 -26.6610 -26.5354 -26.5354 -26.4413 -26.4413 -26.3367 -26.3367 -26.2185 -26.2185 -26.1238 -26.1238 -26.0565 -26.0565 -26.0194 -26.0194 -25.9939 -25.9939 -25.9289 -25.9289 -23.3071 -23.3071 -4.3173 -4.3173 -2.8909 -2.8909 -2.8814 -2.8814 12.5445 12.5445 13.6114 13.6114 13.7774 13.7774 14.3835 14.3835 14.4211 14.4211 14.6050 14.6050 14.8013 14.8013 15.0483 15.0483 15.1466 15.1466 15.2385 15.2385 15.8229 15.8229 15.9689 15.9689 16.0361 16.0361 16.1648 16.1648 16.5781 16.5781 17.0810 17.0810 17.2982 17.2982 17.3584 17.3584 17.7158 17.7158 17.8385 17.8385 18.0225 18.0225 18.2170 18.2170 18.4099 18.4099 18.5533 18.5533 18.7622 18.7622 18.9266 18.9266 19.6885 19.6885 20.4932 20.4932 21.2949 21.2949 21.7509 21.7509 22.4399 22.4399 22.9748 22.9748 23.7814 23.7814 24.1490 24.1490 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 0.1946 0.1946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3991 ( 4570 PWs) bands (ev): -59.6806 -59.6806 -59.6204 -59.6204 -59.5979 -59.5979 -59.3980 -59.3980 -59.3913 -59.3913 -30.3286 -30.3286 -30.2727 -30.2727 -30.1747 -30.1747 -30.0278 -30.0278 -29.9742 -29.9742 -26.6561 -26.6561 -26.4860 -26.4860 -26.4355 -26.4355 -26.3298 -26.3298 -26.2558 -26.2558 -26.1537 -26.1537 -26.0697 -26.0697 -26.0165 -26.0165 -25.9669 -25.9669 -25.9353 -25.9353 -23.3063 -23.3063 -4.3229 -4.3229 -2.9033 -2.9033 -2.8830 -2.8830 13.0535 13.0535 13.2013 13.2013 14.1662 14.1662 14.2068 14.2068 14.2569 14.2569 14.4851 14.4851 14.9970 14.9970 15.0939 15.0939 15.4347 15.4347 15.6015 15.6015 15.7034 15.7034 15.8540 15.8540 15.9707 15.9707 16.5267 16.5267 16.6499 16.6499 16.8362 16.8362 16.9822 16.9822 17.1474 17.1474 17.6396 17.6396 17.9425 17.9425 18.1765 18.1765 18.2906 18.2906 18.4694 18.4694 18.5615 18.5615 19.0332 19.0332 19.0921 19.0921 19.7899 19.7899 20.0920 20.0920 21.3531 21.3531 21.4136 21.4136 22.0622 22.0622 22.4607 22.4607 23.3616 23.3616 24.1111 24.1111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.5986 ( 4560 PWs) bands (ev): -59.6774 -59.6774 -59.6193 -59.6193 -59.5979 -59.5979 -59.4013 -59.4013 -59.3923 -59.3923 -30.3304 -30.3304 -30.2690 -30.2690 -30.1457 -30.1457 -30.0353 -30.0353 -30.0021 -30.0021 -26.6541 -26.6541 -26.4703 -26.4703 -26.4199 -26.4199 -26.3083 -26.3083 -26.2643 -26.2643 -26.2077 -26.2077 -26.0764 -26.0764 -26.0075 -26.0075 -25.9475 -25.9475 -25.9442 -25.9442 -23.3059 -23.3059 -4.3258 -4.3258 -2.9112 -2.9112 -2.8821 -2.8821 13.0634 13.0634 13.4149 13.4149 14.0687 14.0687 14.1404 14.1404 14.4290 14.4290 14.8098 14.8098 14.8685 14.8685 15.2573 15.2573 15.3278 15.3278 15.4186 15.4186 15.6007 15.6007 15.6627 15.6627 16.1932 16.1932 16.3421 16.3421 16.6125 16.6125 16.8586 16.8586 17.1295 17.1295 17.3748 17.3748 17.4386 17.4386 17.8879 17.8879 18.0782 18.0782 18.3896 18.3896 18.6769 18.6769 18.7122 18.7122 18.8411 18.8411 19.2844 19.2844 20.2128 20.2128 20.2657 20.2657 20.6555 20.6555 21.2809 21.2809 21.8041 21.8041 21.9436 21.9436 23.2584 23.2584 24.2535 24.2535 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 0.9922 0.9922 0.9048 0.9048 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4564 PWs) bands (ev): -59.6762 -59.6762 -59.6380 -59.6380 -59.5979 -59.5979 -59.3880 -59.3880 -59.3878 -59.3878 -30.3170 -30.3170 -30.2714 -30.2714 -30.2425 -30.2425 -29.9895 -29.9895 -29.9394 -29.9394 -26.6497 -26.6497 -26.5409 -26.5409 -26.4694 -26.4694 -26.2712 -26.2712 -26.2352 -26.2352 -26.1124 -26.1124 -26.1004 -26.1004 -26.0193 -26.0193 -25.9979 -25.9979 -25.9346 -25.9346 -23.3062 -23.3062 -4.3156 -4.3156 -2.8930 -2.8930 -2.8754 -2.8754 12.8183 12.8183 14.0133 14.0133 14.1281 14.1281 14.2024 14.2024 14.5245 14.5245 14.8722 14.8722 14.8937 14.8937 14.9111 14.9111 15.0998 15.0998 15.1004 15.1004 15.1429 15.1429 15.6207 15.6207 15.9762 15.9762 16.6865 16.6865 16.8097 16.8097 16.9159 16.9159 17.3473 17.3473 17.5031 17.5031 17.5854 17.5854 17.8207 17.8207 17.8542 17.8542 17.9092 17.9092 18.0360 18.0360 18.1200 18.1200 18.3328 18.3328 18.6161 18.6161 20.0177 20.0177 20.0621 20.0621 21.5763 21.5763 22.3515 22.3515 22.4782 22.4782 22.6456 22.6456 22.9738 22.9738 25.5069 25.5069 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 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 k = 0.0000-0.5774 0.1995 ( 4576 PWs) bands (ev): -59.6735 -59.6735 -59.6364 -59.6364 -59.5979 -59.5979 -59.3908 -59.3908 -59.3894 -59.3894 -30.3191 -30.3191 -30.2650 -30.2650 -30.2283 -30.2283 -29.9984 -29.9984 -29.9535 -29.9535 -26.6409 -26.6409 -26.5315 -26.5315 -26.4558 -26.4558 -26.2772 -26.2772 -26.2389 -26.2389 -26.1665 -26.1665 -26.0662 -26.0662 -26.0209 -26.0209 -25.9963 -25.9963 -25.9317 -25.9317 -23.3059 -23.3059 -4.3180 -4.3180 -2.8935 -2.8935 -2.8812 -2.8812 12.9407 12.9407 13.5614 13.5614 14.2469 14.2469 14.4269 14.4269 14.4593 14.4593 14.8140 14.8140 14.8357 14.8357 15.2363 15.2363 15.2771 15.2771 15.3236 15.3236 15.4090 15.4090 15.6862 15.6862 15.9949 15.9949 16.4932 16.4932 16.5948 16.5948 16.6612 16.6612 17.1624 17.1624 17.2331 17.2331 17.3221 17.3221 17.4973 17.4973 17.9901 17.9901 18.1606 18.1606 18.2482 18.2482 18.3169 18.3169 18.5383 18.5383 18.9670 18.9670 19.6682 19.6682 20.4540 20.4540 21.4957 21.4957 22.0610 22.0610 22.4549 22.4549 22.7982 22.7982 23.0779 23.0779 24.3286 24.3286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3991 ( 4552 PWs) bands (ev): -59.6680 -59.6680 -59.6332 -59.6332 -59.5979 -59.5979 -59.3965 -59.3965 -59.3926 -59.3926 -30.3226 -30.3226 -30.2510 -30.2510 -30.1944 -30.1944 -30.0178 -30.0178 -29.9873 -29.9873 -26.6284 -26.6284 -26.4994 -26.4994 -26.4284 -26.4284 -26.2906 -26.2906 -26.2564 -26.2564 -26.2071 -26.2071 -26.0848 -26.0848 -26.0204 -26.0204 -25.9650 -25.9650 -25.9349 -25.9349 -23.3052 -23.3052 -4.3229 -4.3229 -2.9034 -2.9034 -2.8834 -2.8834 13.2988 13.2988 13.3474 13.3474 14.1955 14.1955 14.3393 14.3393 14.5385 14.5385 14.6778 14.6778 14.8885 14.8885 15.4670 15.4670 15.5360 15.5360 15.5707 15.5707 15.5922 15.5922 15.9764 15.9764 16.0414 16.0414 16.2108 16.2108 16.3995 16.3995 16.5396 16.5396 16.7286 16.7286 17.0798 17.0798 17.1904 17.1904 17.8626 17.8626 17.9691 17.9691 18.2204 18.2204 18.3906 18.3906 18.4780 18.4780 18.8813 18.8813 18.9240 18.9240 19.8671 19.8671 20.7689 20.7689 21.4238 21.4238 21.7768 21.7768 21.8431 21.8431 22.8333 22.8333 23.0744 23.0744 23.1383 23.1383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5986 ( 4544 PWs) bands (ev): -59.6651 -59.6651 -59.6316 -59.6316 -59.5979 -59.5979 -59.3994 -59.3994 -59.3942 -59.3942 -30.3242 -30.3242 -30.2432 -30.2432 -30.1725 -30.1725 -30.0284 -30.0284 -30.0094 -30.0094 -26.6241 -26.6241 -26.4771 -26.4771 -26.4111 -26.4111 -26.2993 -26.2993 -26.2734 -26.2734 -26.2183 -26.2183 -26.1031 -26.1031 -26.0137 -26.0137 -25.9472 -25.9472 -25.9430 -25.9430 -23.3049 -23.3049 -4.3254 -4.3254 -2.9105 -2.9105 -2.8822 -2.8822 13.3288 13.3288 13.6356 13.6356 14.1183 14.1183 14.3599 14.3599 14.4106 14.4106 14.6047 14.6047 14.7150 14.7150 15.4634 15.4634 15.6483 15.6483 15.6948 15.6948 15.8053 15.8053 15.8717 15.8717 16.0555 16.0555 16.0672 16.0672 16.4815 16.4815 16.5589 16.5589 16.5864 16.5864 17.0551 17.0551 17.3677 17.3677 18.0269 18.0269 18.0656 18.0656 18.2048 18.2048 18.2581 18.2581 18.7506 18.7506 18.9295 18.9295 19.6771 19.6771 19.7717 19.7717 20.2136 20.2136 20.4224 20.4224 22.0498 22.0498 22.3372 22.3372 22.4199 22.4199 23.0501 23.0501 23.2088 23.2088 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 0.3610 0.3610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4577 PWs) bands (ev): -59.6948 -59.6948 -59.6182 -59.6182 -59.5980 -59.5980 -59.3886 -59.3886 -59.3882 -59.3882 -30.3259 -30.3259 -30.2868 -30.2868 -30.2306 -30.2306 -30.0125 -30.0125 -29.9114 -29.9114 -26.6729 -26.6729 -26.5610 -26.5610 -26.4295 -26.4295 -26.3576 -26.3576 -26.1885 -26.1885 -26.1050 -26.1050 -26.0661 -26.0661 -26.0427 -26.0427 -25.9608 -25.9608 -25.9311 -25.9311 -23.3082 -23.3082 -4.3140 -4.3140 -2.8878 -2.8878 -2.8756 -2.8756 12.1643 12.1643 13.3930 13.3930 14.2804 14.2804 14.3126 14.3126 14.5015 14.5015 14.5656 14.5656 14.6833 14.6833 14.8255 14.8255 14.8965 14.8965 15.3471 15.3471 15.4399 15.4399 15.5768 15.5768 16.0034 16.0034 16.4893 16.4893 16.8530 16.8530 17.1571 17.1571 17.3592 17.3592 17.6495 17.6495 17.8455 17.8455 17.9756 17.9756 17.9907 17.9907 18.1640 18.1640 18.3188 18.3188 18.4678 18.4678 18.7592 18.7592 19.5922 19.5922 20.0458 20.0458 20.2375 20.2375 21.5390 21.5390 21.5962 21.5962 22.8933 22.8933 22.9794 22.9794 23.0080 23.0080 24.9116 24.9116 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 0.2318 0.2318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 4573 PWs) bands (ev): -59.6917 -59.6917 -59.6174 -59.6174 -59.5979 -59.5979 -59.3918 -59.3918 -59.3891 -59.3891 -30.3281 -30.3281 -30.2846 -30.2846 -30.2126 -30.2126 -30.0186 -30.0186 -29.9278 -29.9278 -26.6708 -26.6708 -26.5354 -26.5354 -26.4346 -26.4346 -26.3560 -26.3560 -26.2190 -26.2190 -26.1039 -26.1039 -26.0498 -26.0498 -26.0202 -26.0202 -25.9922 -25.9922 -25.9282 -25.9282 -23.3078 -23.3078 -4.3169 -4.3169 -2.8889 -2.8889 -2.8821 -2.8821 12.3855 12.3855 13.5791 13.5791 13.6560 13.6560 14.2365 14.2365 14.4990 14.4990 14.5530 14.5530 14.8523 14.8523 14.9407 14.9407 14.9681 14.9681 15.1685 15.1685 15.9465 15.9465 16.0607 16.0607 16.1735 16.1735 16.2293 16.2293 16.5493 16.5493 17.0254 17.0254 17.4123 17.4123 17.5424 17.5424 17.7081 17.7081 17.9700 17.9700 18.0521 18.0521 18.2107 18.2107 18.4797 18.4797 18.6705 18.6705 18.7830 18.7830 19.4796 19.4796 19.7873 19.7873 20.1434 20.1434 21.2345 21.2345 21.5247 21.5247 22.2995 22.2995 23.2355 23.2355 23.9271 23.9271 24.2622 24.2622 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 0.9951 0.9951 0.0499 0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3991 ( 4570 PWs) bands (ev): -59.6852 -59.6852 -59.6156 -59.6156 -59.5979 -59.5979 -59.3985 -59.3985 -59.3908 -59.3908 -30.3321 -30.3321 -30.2800 -30.2800 -30.1680 -30.1680 -30.0313 -30.0313 -29.9692 -29.9692 -26.6678 -26.6678 -26.4817 -26.4817 -26.4389 -26.4389 -26.3421 -26.3421 -26.2545 -26.2545 -26.1357 -26.1357 -26.0582 -26.0582 -26.0179 -26.0179 -25.9678 -25.9678 -25.9354 -25.9354 -23.3069 -23.3069 -4.3229 -4.3229 -2.9031 -2.9031 -2.8829 -2.8829 12.9372 12.9372 13.1380 13.1380 14.0867 14.0867 14.1376 14.1376 14.1614 14.1614 14.6036 14.6036 14.7080 14.7080 15.1335 15.1335 15.4263 15.4263 15.5476 15.5476 15.6249 15.6249 15.7815 15.7815 16.2380 16.2380 16.5806 16.5806 16.7492 16.7492 16.9748 16.9748 17.0620 17.0620 17.2202 17.2202 17.7288 17.7288 17.9695 17.9695 18.0940 18.0940 18.4029 18.4029 18.5365 18.5365 18.9140 18.9140 19.2215 19.2215 19.2809 19.2809 19.7129 19.7129 19.7844 19.7844 20.7536 20.7536 21.4300 21.4300 21.8565 21.8565 22.7827 22.7827 23.3843 23.3843 24.1482 24.1482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5986 ( 4574 PWs) bands (ev): -59.6819 -59.6819 -59.6147 -59.6147 -59.5979 -59.5979 -59.4020 -59.4020 -59.3917 -59.3917 -30.3340 -30.3340 -30.2776 -30.2776 -30.1362 -30.1362 -30.0378 -30.0378 -29.9995 -29.9995 -26.6665 -26.6665 -26.4720 -26.4720 -26.4229 -26.4229 -26.3076 -26.3076 -26.2618 -26.2618 -26.2041 -26.2041 -26.0609 -26.0609 -26.0071 -26.0071 -25.9478 -25.9478 -25.9443 -25.9443 -23.3064 -23.3064 -4.3260 -4.3260 -2.9114 -2.9114 -2.8820 -2.8820 12.9668 12.9668 13.3153 13.3153 13.9701 13.9701 14.0760 14.0760 14.4893 14.4893 14.8340 14.8340 15.0021 15.0021 15.0393 15.0393 15.1223 15.1223 15.3614 15.3614 15.5620 15.5620 15.7498 15.7498 16.2947 16.2947 16.4621 16.4621 16.5582 16.5582 17.1690 17.1690 17.2327 17.2327 17.3626 17.3626 17.4190 17.4190 17.9408 17.9408 18.2236 18.2236 18.2830 18.2830 18.5350 18.5350 18.8019 18.8019 19.2696 19.2696 19.6891 19.6891 19.7543 19.7543 20.4220 20.4220 20.6599 20.6599 20.8199 20.8199 21.4039 21.4039 22.0220 22.0220 23.2700 23.2700 24.5960 24.5960 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 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4578 PWs) bands (ev): -59.6762 -59.6762 -59.6380 -59.6380 -59.5980 -59.5980 -59.3880 -59.3880 -59.3878 -59.3878 -30.3162 -30.3162 -30.2728 -30.2728 -30.2420 -30.2420 -29.9898 -29.9898 -29.9391 -29.9391 -26.6520 -26.6520 -26.5370 -26.5370 -26.4647 -26.4647 -26.3034 -26.3034 -26.2088 -26.2088 -26.1195 -26.1195 -26.0856 -26.0856 -26.0293 -26.0293 -25.9897 -25.9897 -25.9409 -25.9409 -23.3062 -23.3062 -4.3155 -4.3155 -2.8915 -2.8915 -2.8768 -2.8768 12.8489 12.8489 13.9311 13.9311 14.1397 14.1397 14.3106 14.3106 14.4415 14.4415 14.6216 14.6216 14.7758 14.7758 15.0210 15.0210 15.0591 15.0591 15.2003 15.2003 15.2967 15.2967 15.8256 15.8256 15.8748 15.8748 16.5689 16.5689 16.6974 16.6974 16.9983 16.9983 17.3112 17.3112 17.3771 17.3771 17.6955 17.6955 17.7819 17.7819 17.9177 17.9177 17.9776 17.9776 18.1109 18.1109 18.1641 18.1641 18.4578 18.4578 18.8172 18.8172 19.8227 19.8227 20.0597 20.0597 21.6683 21.6683 21.7337 21.7337 22.5777 22.5777 22.7079 22.7079 22.7524 22.7524 26.2831 26.2831 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 4567 PWs) bands (ev): -59.6735 -59.6735 -59.6364 -59.6364 -59.5979 -59.5979 -59.3908 -59.3908 -59.3894 -59.3894 -30.3182 -30.3182 -30.2665 -30.2665 -30.2276 -30.2276 -29.9987 -29.9987 -29.9533 -29.9533 -26.6425 -26.6425 -26.5275 -26.5275 -26.4544 -26.4544 -26.3021 -26.3021 -26.2213 -26.2213 -26.1601 -26.1601 -26.0598 -26.0598 -26.0290 -26.0290 -25.9949 -25.9949 -25.9343 -25.9343 -23.3059 -23.3059 -4.3179 -4.3179 -2.8915 -2.8915 -2.8830 -2.8830 12.9842 12.9842 13.6063 13.6063 14.0903 14.0903 14.2863 14.2863 14.4824 14.4824 14.8148 14.8148 14.9584 14.9584 15.1697 15.1697 15.2383 15.2383 15.3638 15.3638 15.4520 15.4520 15.7566 15.7566 16.0039 16.0039 16.3960 16.3960 16.4969 16.4969 16.7470 16.7470 17.0134 17.0134 17.1281 17.1281 17.4499 17.4499 17.8144 17.8144 17.9947 17.9947 18.2047 18.2047 18.2918 18.2918 18.4984 18.4984 18.7332 18.7332 18.8508 18.8508 19.6911 19.6911 20.0284 20.0284 21.5183 21.5183 21.7004 21.7004 22.4116 22.4116 22.6864 22.6864 23.2015 23.2015 24.8306 24.8306 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 0.6712 0.6712 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.3991 ( 4564 PWs) bands (ev): -59.6680 -59.6680 -59.6332 -59.6332 -59.5979 -59.5979 -59.3965 -59.3965 -59.3926 -59.3926 -30.3217 -30.3217 -30.2528 -30.2528 -30.1936 -30.1936 -30.0179 -30.0179 -29.9872 -29.9872 -26.6269 -26.6269 -26.5026 -26.5026 -26.4278 -26.4278 -26.2966 -26.2966 -26.2583 -26.2583 -26.1950 -26.1950 -26.0796 -26.0796 -26.0292 -26.0292 -25.9645 -25.9645 -25.9349 -25.9349 -23.3053 -23.3053 -4.3228 -4.3228 -2.9027 -2.9027 -2.8840 -2.8840 13.3599 13.3599 13.4016 13.4016 14.1224 14.1224 14.3879 14.3879 14.4591 14.4591 14.6516 14.6516 14.8190 14.8190 15.1737 15.1737 15.3964 15.3964 15.5252 15.5252 15.8496 15.8496 15.9568 15.9568 16.0906 16.0906 16.1242 16.1242 16.5086 16.5086 16.6103 16.6103 16.8537 16.8537 17.0380 17.0380 17.3551 17.3551 17.9088 17.9088 18.1319 18.1319 18.2026 18.2026 18.5357 18.5357 18.6583 18.6583 18.8958 18.8958 19.0236 19.0236 19.5505 19.5505 20.3686 20.3686 20.9832 20.9832 21.5456 21.5456 22.1167 22.1167 22.8430 22.8430 23.1378 23.1378 23.6064 23.6064 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.5986 ( 4544 PWs) bands (ev): -59.6651 -59.6651 -59.6316 -59.6316 -59.5979 -59.5979 -59.3994 -59.3994 -59.3942 -59.3942 -30.3232 -30.3232 -30.2451 -30.2451 -30.1715 -30.1715 -30.0284 -30.0284 -30.0093 -30.0093 -26.6205 -26.6205 -26.4900 -26.4900 -26.4031 -26.4031 -26.3035 -26.3035 -26.2674 -26.2674 -26.2179 -26.2179 -26.0970 -26.0970 -26.0215 -26.0215 -25.9475 -25.9475 -25.9417 -25.9417 -23.3049 -23.3049 -4.3253 -4.3253 -2.9101 -2.9101 -2.8825 -2.8825 13.3512 13.3512 13.8233 13.8233 14.1572 14.1572 14.2955 14.2955 14.3895 14.3895 14.4470 14.4470 14.8027 14.8027 15.1280 15.1280 15.2014 15.2014 15.4774 15.4774 15.7850 15.7850 15.9762 15.9762 16.2315 16.2315 16.3798 16.3798 16.4306 16.4306 16.5778 16.5778 16.9760 16.9760 17.3215 17.3215 17.4427 17.4427 17.9419 17.9419 18.1340 18.1340 18.3194 18.3194 18.4376 18.4376 18.5878 18.5878 18.9070 18.9070 19.5458 19.5458 19.8424 19.8424 19.9149 19.9149 20.6008 20.6008 21.4087 21.4087 21.7784 21.7784 22.7665 22.7665 23.1159 23.1159 23.6212 23.6212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4548 PWs) bands (ev): -59.6572 -59.6572 -59.6571 -59.6571 -59.5980 -59.5980 -59.3877 -59.3877 -59.3877 -59.3877 -30.3127 -30.3127 -30.2641 -30.2641 -30.2499 -30.2499 -29.9656 -29.9656 -29.9650 -29.9650 -26.6486 -26.6486 -26.5011 -26.5011 -26.4949 -26.4949 -26.2896 -26.2896 -26.2270 -26.2270 -26.1103 -26.1103 -26.0869 -26.0869 -26.0320 -26.0320 -25.9955 -25.9955 -25.9501 -25.9501 -23.3056 -23.3056 -4.3159 -4.3159 -2.8910 -2.8910 -2.8788 -2.8788 13.5485 13.5485 13.5600 13.5600 14.1555 14.1555 14.2094 14.2094 14.6050 14.6050 14.6249 14.6249 14.6717 14.6717 14.7112 14.7112 15.1371 15.1371 15.4349 15.4349 15.7141 15.7141 15.8564 15.8564 15.9773 15.9773 16.2083 16.2083 16.3183 16.3183 17.1535 17.1535 17.2389 17.2389 17.3924 17.3924 17.4757 17.4757 17.7096 17.7096 17.7530 17.7530 18.0754 18.0754 18.0801 18.0801 18.3965 18.3965 18.6314 18.6314 18.6645 18.6645 19.3739 19.3739 20.0591 20.0591 21.4434 21.4434 22.1882 22.1882 22.2067 22.2067 22.4628 22.4628 22.4829 22.4829 27.5905 27.5913 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 0.9997 0.9997 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 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 0.1995 ( 4569 PWs) bands (ev): -59.6551 -59.6551 -59.6551 -59.6551 -59.5980 -59.5980 -59.3900 -59.3900 -59.3900 -59.3900 -30.3147 -30.3147 -30.2545 -30.2545 -30.2388 -30.2388 -29.9771 -29.9771 -29.9767 -29.9767 -26.6346 -26.6346 -26.5152 -26.5152 -26.4652 -26.4652 -26.2868 -26.2868 -26.2281 -26.2281 -26.1701 -26.1701 -26.0529 -26.0529 -26.0469 -26.0469 -25.9928 -25.9928 -25.9386 -25.9386 -23.3053 -23.3053 -4.3182 -4.3182 -2.8890 -2.8890 -2.8865 -2.8865 13.4606 13.4606 13.4714 13.4714 14.2389 14.2389 14.2600 14.2600 14.2991 14.2991 14.9661 14.9661 15.0559 15.0559 15.0945 15.0945 15.2039 15.2039 15.6047 15.6047 15.6382 15.6382 15.6702 15.6702 15.8550 15.8550 16.1603 16.1603 16.2659 16.2659 16.7671 16.7671 16.8043 16.8043 17.0448 17.0448 17.5388 17.5388 17.6841 17.6841 18.2718 18.2718 18.3620 18.3620 18.3971 18.3971 18.5280 18.5280 18.6398 18.6398 18.6883 18.6883 19.4279 19.4279 19.7184 19.7184 21.4297 21.4297 22.1023 22.1023 22.1311 22.1311 22.6421 22.6421 22.6746 22.6746 25.4936 25.4937 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 0.9995 0.9995 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 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 0.3991 ( 4557 PWs) bands (ev): -59.6507 -59.6507 -59.6507 -59.6507 -59.5979 -59.5979 -59.3945 -59.3945 -59.3945 -59.3945 -30.3182 -30.3182 -30.2322 -30.2322 -30.2137 -30.2137 -30.0035 -30.0035 -30.0032 -30.0032 -26.6062 -26.6062 -26.5177 -26.5177 -26.4237 -26.4237 -26.2759 -26.2759 -26.2497 -26.2497 -26.2264 -26.2264 -26.0821 -26.0821 -26.0409 -26.0409 -25.9631 -25.9631 -25.9348 -25.9348 -23.3048 -23.3048 -4.3227 -4.3227 -2.9017 -2.9017 -2.8850 -2.8850 13.5452 13.5452 13.5571 13.5571 14.1056 14.1056 14.6022 14.6022 14.6202 14.6202 14.7805 14.7805 14.8600 14.8600 14.9171 14.9171 14.9390 14.9390 15.5375 15.5375 15.5634 15.5634 16.1457 16.1457 16.1609 16.1609 16.3315 16.3315 16.4164 16.4164 16.4540 16.4540 16.6633 16.6633 17.0890 17.0890 17.6768 17.6768 17.8000 17.8000 18.1772 18.1772 18.4167 18.4167 18.5054 18.5054 18.8376 18.8376 18.9110 18.9110 18.9721 18.9721 18.9955 18.9955 19.9434 19.9434 21.4998 21.4998 21.5290 21.5290 21.5747 21.5747 22.8930 22.8930 22.9453 22.9453 24.0119 24.0121 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 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 k = 0.3333 0.5774-0.5986 ( 4554 PWs) bands (ev): -59.6484 -59.6484 -59.6484 -59.6484 -59.5979 -59.5979 -59.3968 -59.3968 -59.3968 -59.3968 -30.3197 -30.3197 -30.2189 -30.2189 -30.1987 -30.1987 -30.0193 -30.0193 -30.0186 -30.0186 -26.5919 -26.5919 -26.5166 -26.5166 -26.3932 -26.3932 -26.2957 -26.2957 -26.2659 -26.2659 -26.2272 -26.2272 -26.1044 -26.1044 -26.0329 -26.0329 -25.9475 -25.9475 -25.9401 -25.9401 -23.3045 -23.3045 -4.3251 -4.3251 -2.9092 -2.9092 -2.8830 -2.8830 13.7993 13.7993 13.8201 13.8201 14.2754 14.2754 14.3268 14.3268 14.3675 14.3675 14.3975 14.3975 14.8345 14.8345 15.0492 15.0492 15.0680 15.0680 15.1950 15.1950 15.3094 15.3094 15.9932 15.9932 16.1350 16.1350 16.6355 16.6355 16.6628 16.6628 16.6951 16.6951 17.1164 17.1164 17.4469 17.4469 17.8296 17.8296 17.9313 17.9313 18.0697 18.0697 18.3066 18.3066 18.3343 18.3343 18.5166 18.5166 18.7806 18.7806 19.3334 19.3334 19.4149 19.4149 20.4154 20.4154 20.5972 20.5972 20.6667 20.6667 21.8207 21.8207 23.1374 23.1374 23.1923 23.1923 23.5775 23.5775 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 0.0590 0.0590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.7429 ev ! total energy = -1216.00455970 Ry Harris-Foulkes estimate = -1216.00455971 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -432.06291182 Ry hartree contribution = 273.99220215 Ry xc contribution = -166.53339334 Ry ewald contribution = -891.40009222 Ry smearing contrib. (-TS) = -0.00036448 Ry convergence has been achieved in 10 iterations Writing output data file YRh5.save init_run : 2.71s CPU 2.85s WALL ( 1 calls) electrons : 93.67s CPU 94.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.49s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 79.74s CPU 80.70s WALL ( 11 calls) sum_band : 12.81s CPU 12.97s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.08s CPU 1.11s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 644 calls) cegterg : 77.15s CPU 78.02s WALL ( 308 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.20s WALL ( 308 calls) addusdens : 0.66s CPU 0.67s WALL ( 11 calls) Called by *egterg: h_psi : 46.73s CPU 47.25s WALL ( 1179 calls) s_psi : 4.08s CPU 4.07s WALL ( 1179 calls) g_psi : 0.09s CPU 0.08s WALL ( 843 calls) cdiaghg : 20.32s CPU 20.53s WALL ( 1123 calls) cegterg:over : 2.82s CPU 2.81s WALL ( 843 calls) cegterg:upda : 2.03s CPU 2.13s WALL ( 843 calls) cegterg:last : 0.91s CPU 0.94s WALL ( 308 calls) cdiaghg:chol : 1.16s CPU 1.24s WALL ( 1123 calls) cdiaghg:inve : 0.96s CPU 0.92s WALL ( 1123 calls) cdiaghg:para : 1.60s CPU 1.64s WALL ( 2246 calls) Called by h_psi: h_psi:vloc : 38.80s CPU 39.23s WALL ( 1179 calls) h_psi:vnl : 7.82s CPU 7.87s WALL ( 1179 calls) add_vuspsi : 4.38s CPU 4.36s WALL ( 1179 calls) General routines calbec : 4.81s CPU 4.94s WALL ( 1487 calls) fft : 0.12s CPU 0.12s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 43.54s CPU 44.17s WALL ( 425840 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 14.12s CPU 14.30s WALL ( 426263 calls) PWSCF : 1m40.98s CPU 1m43.69s WALL This run was terminated on: 21:11:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=