Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:54:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 48 13 2581 1574 229 Max 68 49 14 2584 1597 234 Sum 4879 3493 967 185907 114073 16639 bravais-lattice index = 14 lattice parameter (alat) = 16.2800 a.u. unit-cell volume = 2539.5958 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 226.00 number of Kohn-Sham states= 272 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 16.279989 celldm(2)= 1.000000 celldm(3)= 0.679629 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 0.679629 ) 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 1.471392 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Pb 14.00 207.20000 Pb( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.3398143 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3398143 ) 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 ) ( 0.3398143 ) 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 ) ( 0.3398143 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3398143 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3398143 ) 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 ) ( 0.3398143 ) 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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3398143 ) 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 ) ( 0.3398143 ) 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 ) ( 0.3398143 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3398143 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3398143 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3678480), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7356960), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3678480), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7356960), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3678480), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7356960), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 185907 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 114073 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 404, 272) NL pseudopotentials 1.89 Mb ( 202, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2584) G-vector shells 0.01 Mb ( 1276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.71 Mb ( 404, 1088) Each subspace H/S matrix 0.50 Mb ( 181, 181) Each matrix 5.08 Mb ( 612, 2, 272) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 225.97523, renormalised to 226.00000 Starting wfc are 344 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 87.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 2.7 total cpu time spent up to now is 39.0 secs total energy = -2306.93857348 Ry Harris-Foulkes estimate = -2307.46869637 Ry estimated scf accuracy < 0.76486246 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 6.0 total cpu time spent up to now is 69.0 secs total energy = -2306.30763198 Ry Harris-Foulkes estimate = -2308.04288884 Ry estimated scf accuracy < 6.63613128 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 5.3 total cpu time spent up to now is 94.5 secs total energy = -2307.07171491 Ry Harris-Foulkes estimate = -2307.43830076 Ry estimated scf accuracy < 1.75695886 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 2.4 total cpu time spent up to now is 109.8 secs total energy = -2307.24200801 Ry Harris-Foulkes estimate = -2307.26340167 Ry estimated scf accuracy < 0.04510279 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 6.9 total cpu time spent up to now is 136.5 secs total energy = -2307.24353656 Ry Harris-Foulkes estimate = -2307.26975943 Ry estimated scf accuracy < 0.09895946 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 3.8 total cpu time spent up to now is 153.8 secs total energy = -2307.25736142 Ry Harris-Foulkes estimate = -2307.25824801 Ry estimated scf accuracy < 0.00309580 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 5.6 total cpu time spent up to now is 174.6 secs total energy = -2307.25784104 Ry Harris-Foulkes estimate = -2307.25789649 Ry estimated scf accuracy < 0.00017509 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 3.6 total cpu time spent up to now is 191.5 secs total energy = -2307.25786634 Ry Harris-Foulkes estimate = -2307.25787193 Ry estimated scf accuracy < 0.00002510 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.2 total cpu time spent up to now is 206.9 secs total energy = -2307.25786980 Ry Harris-Foulkes estimate = -2307.25787005 Ry estimated scf accuracy < 0.00000116 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 226.4 secs total energy = -2307.25787017 Ry Harris-Foulkes estimate = -2307.25787021 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-11, avg # of iterations = 2.2 total cpu time spent up to now is 240.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14239 PWs) bands (ev): -46.9742 -46.9742 -46.9727 -46.9727 -46.9727 -46.9727 -46.9708 -46.9708 -46.9708 -46.9708 -46.9703 -46.9703 -46.4430 -46.4430 -46.4430 -46.4430 -46.3871 -46.3871 -46.3871 -46.3871 -21.2910 -21.2910 -21.2891 -21.2891 -21.2883 -21.2883 -21.2793 -21.2793 -21.2784 -21.2784 -21.2701 -21.2701 -20.8494 -20.8494 -20.8486 -20.8486 -20.7110 -20.7110 -20.7073 -20.7073 -13.5965 -13.5965 -13.5958 -13.5958 -13.5855 -13.5855 -13.5854 -13.5854 -13.5816 -13.5816 -13.5737 -13.5737 -13.5700 -13.5700 -13.5673 -13.5673 -13.5567 -13.5567 -13.5511 -13.5511 -13.5127 -13.5127 -13.5040 -13.5040 -13.3806 -13.3806 -13.3715 -13.3715 -13.1886 -13.1886 -13.1693 -13.1693 -13.0605 -13.0605 -13.0565 -13.0565 -12.7208 -12.7208 -12.7188 -12.7188 -2.8316 -2.8316 -2.8166 -2.8166 -2.8153 -2.8153 -2.8089 -2.8089 -2.8005 -2.8005 -2.7938 -2.7938 -2.7917 -2.7917 -2.7873 -2.7873 -2.7850 -2.7850 -2.7756 -2.7756 -2.7636 -2.7636 -2.7627 -2.7627 -0.3371 -0.3371 -0.3365 -0.3365 -0.3293 -0.3293 -0.3272 -0.3272 -0.3241 -0.3241 -0.3115 -0.3115 -0.2864 -0.2864 -0.2859 -0.2859 -0.2842 -0.2842 -0.2842 -0.2842 -0.2564 -0.2564 -0.2467 -0.2467 -0.2414 -0.2414 -0.2410 -0.2410 -0.2385 -0.2385 -0.2083 -0.2083 -0.1945 -0.1945 -0.1908 -0.1908 4.0960 4.0960 5.5287 5.5287 5.5596 5.5596 6.7467 6.7467 6.7705 6.7705 7.0626 7.0626 9.4451 9.4451 9.8902 9.8902 10.5534 10.5534 10.7112 10.7112 10.9733 10.9733 11.0780 11.0780 11.2495 11.2495 11.3682 11.3682 11.6976 11.6976 11.7371 11.7371 11.7637 11.7637 11.8042 11.8042 11.8157 11.8157 11.8456 11.8456 12.0199 12.0199 12.1626 12.1626 12.1967 12.1967 12.3858 12.3858 12.5829 12.5829 12.9299 12.9299 13.0568 13.0568 13.1912 13.1912 13.3611 13.3611 13.4743 13.4743 13.5846 13.5846 13.7168 13.7168 13.7766 13.7766 13.8408 13.8408 13.9086 13.9086 13.9933 13.9933 14.0723 14.0723 14.2957 14.2957 14.4232 14.4232 14.4269 14.4269 14.5710 14.5710 14.9290 14.9290 14.9454 14.9454 14.9669 14.9669 15.0447 15.0447 15.3603 15.3603 15.5272 15.5272 15.7700 15.7700 16.3038 16.3038 16.3787 16.3787 17.4118 17.4118 17.5350 17.5350 17.6564 17.6564 17.6608 17.6608 17.6626 17.6626 17.7987 17.7987 17.8246 17.8246 17.8307 17.8307 17.8957 17.8957 17.9646 17.9646 18.0570 18.0570 18.3592 18.3592 18.4150 18.4150 18.4213 18.4213 18.5001 18.5001 18.6126 18.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3678 ( 14208 PWs) bands (ev): -46.9737 -46.9737 -46.9724 -46.9724 -46.9724 -46.9724 -46.9711 -46.9711 -46.9711 -46.9711 -46.9709 -46.9709 -46.4349 -46.4349 -46.4348 -46.4348 -46.3954 -46.3954 -46.3953 -46.3953 -21.2881 -21.2881 -21.2877 -21.2877 -21.2869 -21.2869 -21.2807 -21.2807 -21.2797 -21.2797 -21.2733 -21.2733 -20.8273 -20.8273 -20.8271 -20.8271 -20.7296 -20.7296 -20.7266 -20.7266 -13.6057 -13.6057 -13.6038 -13.6038 -13.5882 -13.5882 -13.5869 -13.5869 -13.5750 -13.5750 -13.5730 -13.5730 -13.5694 -13.5694 -13.5522 -13.5522 -13.5449 -13.5449 -13.5431 -13.5431 -13.5259 -13.5259 -13.5076 -13.5076 -13.2939 -13.2939 -13.2862 -13.2862 -13.1700 -13.1700 -13.1545 -13.1545 -13.0782 -13.0782 -13.0759 -13.0759 -12.8256 -12.8256 -12.8255 -12.8255 -2.8259 -2.8259 -2.8177 -2.8177 -2.8140 -2.8140 -2.8044 -2.8044 -2.8025 -2.8025 -2.7964 -2.7964 -2.7962 -2.7962 -2.7879 -2.7879 -2.7794 -2.7794 -2.7788 -2.7788 -2.7686 -2.7686 -2.7644 -2.7644 -0.3515 -0.3515 -0.3431 -0.3431 -0.3388 -0.3388 -0.3292 -0.3292 -0.3226 -0.3226 -0.3209 -0.3209 -0.2922 -0.2922 -0.2799 -0.2799 -0.2739 -0.2739 -0.2686 -0.2686 -0.2651 -0.2651 -0.2572 -0.2572 -0.2436 -0.2436 -0.2310 -0.2310 -0.2142 -0.2142 -0.2005 -0.2005 -0.1946 -0.1946 -0.1912 -0.1912 4.4109 4.4109 5.7306 5.7306 5.7562 5.7562 6.4175 6.4175 6.6630 6.6630 6.6795 6.6795 9.8541 9.8541 10.1456 10.1456 10.2353 10.2353 10.3621 10.3621 11.0099 11.0099 11.1189 11.1189 11.2097 11.2097 11.5436 11.5436 11.5476 11.5476 11.6931 11.6931 11.8085 11.8085 11.8131 11.8131 11.9097 11.9097 11.9809 11.9809 12.0514 12.0514 12.0899 12.0899 12.2014 12.2014 12.3015 12.3015 12.5128 12.5128 12.7361 12.7361 12.7942 12.7942 12.8158 12.8158 13.1207 13.1207 13.2672 13.2672 13.4990 13.4990 13.6301 13.6301 13.7617 13.7617 13.9007 13.9007 14.1856 14.1856 14.2238 14.2238 14.5368 14.5368 14.5741 14.5741 14.7577 14.7577 14.8066 14.8066 14.9694 14.9694 15.0971 15.0971 15.1512 15.1512 15.1838 15.1838 15.2337 15.2337 15.3281 15.3281 15.4982 15.4982 15.7366 15.7366 16.3586 16.3586 16.6246 16.6246 17.3328 17.3328 17.3527 17.3527 17.4220 17.4220 17.5455 17.5455 17.5577 17.5577 17.5732 17.5732 17.5894 17.5894 17.7652 17.7652 17.8540 17.8540 17.9676 17.9676 18.0148 18.0148 18.2714 18.2715 18.3472 18.3472 18.4077 18.4077 18.5858 18.5858 18.6016 18.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.8731 0.8731 0.3858 0.3858 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7357 ( 14256 PWs) bands (ev): -46.9723 -46.9723 -46.9723 -46.9723 -46.9717 -46.9717 -46.9717 -46.9717 -46.9717 -46.9717 -46.9717 -46.9717 -46.4152 -46.4152 -46.4152 -46.4152 -46.4151 -46.4151 -46.4151 -46.4151 -21.2844 -21.2844 -21.2844 -21.2844 -21.2835 -21.2835 -21.2835 -21.2835 -21.2808 -21.2808 -21.2808 -21.2808 -20.7771 -20.7771 -20.7771 -20.7771 -20.7756 -20.7756 -20.7756 -20.7756 -13.6113 -13.6113 -13.6113 -13.6113 -13.5859 -13.5859 -13.5859 -13.5859 -13.5754 -13.5754 -13.5754 -13.5754 -13.5501 -13.5501 -13.5501 -13.5501 -13.5427 -13.5427 -13.5427 -13.5427 -13.5217 -13.5217 -13.5217 -13.5217 -13.1243 -13.1243 -13.1243 -13.1243 -13.1170 -13.1170 -13.1170 -13.1170 -13.0702 -13.0702 -13.0702 -13.0702 -13.0646 -13.0646 -13.0646 -13.0646 -2.8140 -2.8140 -2.8140 -2.8140 -2.8113 -2.8113 -2.8113 -2.8113 -2.8051 -2.8051 -2.8051 -2.8051 -2.7896 -2.7896 -2.7896 -2.7896 -2.7802 -2.7802 -2.7802 -2.7802 -2.7697 -2.7697 -2.7697 -2.7697 -0.3463 -0.3463 -0.3463 -0.3463 -0.3395 -0.3395 -0.3395 -0.3395 -0.3368 -0.3368 -0.3368 -0.3368 -0.2869 -0.2869 -0.2869 -0.2869 -0.2702 -0.2702 -0.2702 -0.2702 -0.2625 -0.2625 -0.2625 -0.2625 -0.2146 -0.2146 -0.2146 -0.2146 -0.2022 -0.2022 -0.2022 -0.2022 -0.1972 -0.1972 -0.1972 -0.1972 5.2801 5.2801 5.2801 5.2801 6.2414 6.2414 6.2414 6.2414 6.2490 6.2490 6.2490 6.2490 10.4148 10.4148 10.4148 10.4148 10.5426 10.5426 10.5426 10.5426 10.8524 10.8524 10.8524 10.8524 10.9348 10.9348 10.9348 10.9348 11.7524 11.7524 11.7524 11.7524 11.7635 11.7635 11.7635 11.7635 11.8477 11.8477 11.8477 11.8477 11.9968 11.9968 11.9968 11.9968 12.0120 12.0120 12.0120 12.0120 12.4840 12.4840 12.4840 12.4840 12.8423 12.8423 12.8423 12.8423 13.0040 13.0040 13.0040 13.0040 14.0814 14.0814 14.0814 14.0814 14.1481 14.1481 14.1481 14.1481 14.1862 14.1862 14.1862 14.1862 14.4982 14.4982 14.4982 14.4982 14.5330 14.5330 14.5330 14.5330 15.4306 15.4306 15.4306 15.4306 15.5358 15.5358 15.5358 15.5358 15.5903 15.5903 15.5903 15.5903 15.7377 15.7377 15.7377 15.7377 17.0504 17.0504 17.0504 17.0504 17.2533 17.2533 17.2533 17.2533 17.3852 17.3852 17.3852 17.3852 17.4133 17.4133 17.4133 17.4133 17.6651 17.6651 17.6651 17.6651 17.7504 17.7504 17.7504 17.7504 17.8711 17.8711 17.8711 17.8711 17.9282 17.9282 17.9282 17.9282 18.2632 18.2632 18.2632 18.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 ( 14263 PWs) bands (ev): -46.9741 -46.9741 -46.9727 -46.9727 -46.9727 -46.9727 -46.9708 -46.9708 -46.9708 -46.9708 -46.9703 -46.9703 -46.4430 -46.4430 -46.4430 -46.4430 -46.3871 -46.3871 -46.3871 -46.3871 -21.2915 -21.2915 -21.2891 -21.2891 -21.2889 -21.2889 -21.2790 -21.2790 -21.2784 -21.2784 -21.2695 -21.2695 -20.8493 -20.8493 -20.8489 -20.8489 -20.7102 -20.7102 -20.7081 -20.7081 -13.6019 -13.6019 -13.5964 -13.5964 -13.5898 -13.5898 -13.5879 -13.5879 -13.5834 -13.5834 -13.5773 -13.5773 -13.5720 -13.5720 -13.5706 -13.5706 -13.5434 -13.5434 -13.5380 -13.5380 -13.5117 -13.5117 -13.5050 -13.5050 -13.3783 -13.3783 -13.3734 -13.3734 -13.1858 -13.1858 -13.1753 -13.1753 -13.0599 -13.0599 -13.0577 -13.0577 -12.7204 -12.7204 -12.7194 -12.7194 -2.8272 -2.8272 -2.8192 -2.8192 -2.8162 -2.8162 -2.8039 -2.8039 -2.8012 -2.8012 -2.8010 -2.8010 -2.7929 -2.7929 -2.7869 -2.7869 -2.7821 -2.7821 -2.7733 -2.7733 -2.7667 -2.7667 -2.7615 -2.7615 -0.3386 -0.3386 -0.3345 -0.3345 -0.3299 -0.3299 -0.3224 -0.3224 -0.3200 -0.3200 -0.3149 -0.3149 -0.2893 -0.2893 -0.2854 -0.2854 -0.2810 -0.2810 -0.2720 -0.2720 -0.2614 -0.2614 -0.2501 -0.2501 -0.2498 -0.2498 -0.2455 -0.2455 -0.2386 -0.2386 -0.2041 -0.2041 -0.1953 -0.1953 -0.1902 -0.1902 4.3790 4.3790 5.1497 5.1497 5.4721 5.4721 6.6331 6.6331 6.8297 6.8297 7.0960 7.0960 9.4772 9.4772 9.9574 9.9574 10.6619 10.6619 10.9686 10.9686 11.1569 11.1569 11.4302 11.4302 11.4650 11.4650 11.5217 11.5217 11.6049 11.6049 11.6682 11.6682 11.7216 11.7216 11.8158 11.8158 11.8293 11.8293 11.8658 11.8658 11.9053 11.9053 12.0061 12.0061 12.2928 12.2928 12.3307 12.3307 12.4639 12.4639 12.4968 12.4968 12.5755 12.5755 12.9508 12.9508 13.1775 13.1775 13.4268 13.4268 13.4850 13.4850 13.6282 13.6282 13.7489 13.7489 14.0978 14.0978 14.1715 14.1715 14.2162 14.2162 14.3319 14.3319 14.4210 14.4210 14.4767 14.4767 14.5370 14.5370 14.5480 14.5480 14.7001 14.7001 14.7942 14.7942 14.9944 14.9944 15.1537 15.1537 15.1947 15.1947 15.7633 15.7633 16.0337 16.0337 16.3756 16.3756 16.6771 16.6771 17.1501 17.1501 17.2195 17.2195 17.2821 17.2821 17.3218 17.3218 17.5334 17.5334 17.6030 17.6030 17.7238 17.7238 17.8773 17.8773 17.9858 17.9858 18.1853 18.1853 18.2157 18.2157 18.2296 18.2296 18.3636 18.3636 18.4532 18.4532 18.5572 18.5572 18.6195 18.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8515 0.8515 0.2202 0.2202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3678 ( 14265 PWs) bands (ev): -46.9736 -46.9736 -46.9725 -46.9725 -46.9724 -46.9724 -46.9711 -46.9711 -46.9711 -46.9711 -46.9708 -46.9708 -46.4349 -46.4349 -46.4349 -46.4349 -46.3954 -46.3954 -46.3954 -46.3954 -21.2883 -21.2883 -21.2876 -21.2876 -21.2874 -21.2874 -21.2806 -21.2806 -21.2801 -21.2801 -21.2728 -21.2728 -20.8273 -20.8273 -20.8272 -20.8272 -20.7291 -20.7291 -20.7275 -20.7275 -13.6065 -13.6065 -13.6030 -13.6030 -13.5925 -13.5925 -13.5859 -13.5859 -13.5758 -13.5758 -13.5721 -13.5721 -13.5668 -13.5668 -13.5518 -13.5518 -13.5506 -13.5506 -13.5332 -13.5332 -13.5283 -13.5283 -13.5092 -13.5092 -13.2919 -13.2919 -13.2875 -13.2875 -13.1676 -13.1676 -13.1589 -13.1589 -13.0782 -13.0782 -13.0761 -13.0761 -12.8258 -12.8258 -12.8257 -12.8257 -2.8234 -2.8234 -2.8176 -2.8176 -2.8164 -2.8164 -2.8045 -2.8045 -2.8005 -2.8005 -2.7992 -2.7992 -2.7947 -2.7947 -2.7873 -2.7873 -2.7816 -2.7816 -2.7758 -2.7758 -2.7701 -2.7701 -2.7646 -2.7646 -0.3475 -0.3475 -0.3443 -0.3443 -0.3389 -0.3389 -0.3301 -0.3301 -0.3255 -0.3255 -0.3188 -0.3188 -0.2902 -0.2902 -0.2841 -0.2841 -0.2742 -0.2742 -0.2687 -0.2687 -0.2631 -0.2631 -0.2584 -0.2584 -0.2400 -0.2400 -0.2309 -0.2309 -0.2174 -0.2174 -0.1980 -0.1980 -0.1961 -0.1961 -0.1909 -0.1909 4.6800 4.6800 5.3932 5.3932 5.6703 5.6703 6.5332 6.5332 6.5746 6.5746 6.6669 6.6669 9.4168 9.4168 10.1796 10.1796 10.2790 10.2790 10.7484 10.7484 10.9523 10.9523 11.2245 11.2245 11.4441 11.4441 11.6330 11.6330 11.6806 11.6806 11.7485 11.7485 11.8167 11.8167 11.8385 11.8385 11.9369 11.9369 11.9985 11.9985 12.1177 12.1177 12.1658 12.1658 12.2456 12.2456 12.3249 12.3249 12.5022 12.5022 12.5634 12.5634 12.7939 12.7939 12.9698 12.9698 13.0396 13.0396 13.2594 13.2594 13.4146 13.4146 13.4615 13.4615 13.8259 13.8259 13.9313 13.9313 14.0266 14.0266 14.1539 14.1539 14.3949 14.3949 14.4134 14.4134 14.7958 14.7958 14.8350 14.8350 14.8944 14.8944 15.1220 15.1220 15.1572 15.1572 15.2250 15.2250 15.3472 15.3472 15.5386 15.5386 15.6727 15.6727 16.1209 16.1209 16.3097 16.3097 16.5924 16.5924 16.7346 16.7346 17.0466 17.0466 17.1578 17.1578 17.2565 17.2565 17.3931 17.3931 17.5065 17.5065 17.7027 17.7027 17.8020 17.8020 17.8983 17.8983 18.0208 18.0208 18.0794 18.0794 18.1092 18.1092 18.1984 18.1984 18.2839 18.2839 18.4268 18.4268 18.5184 18.5184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9833 0.9833 0.8162 0.8162 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7357 ( 14290 PWs) bands (ev): -46.9722 -46.9722 -46.9722 -46.9722 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -21.2844 -21.2844 -21.2843 -21.2843 -21.2839 -21.2839 -21.2838 -21.2838 -21.2806 -21.2806 -21.2806 -21.2806 -20.7769 -20.7769 -20.7769 -20.7769 -20.7759 -20.7759 -20.7759 -20.7759 -13.6103 -13.6103 -13.6103 -13.6103 -13.5809 -13.5809 -13.5804 -13.5804 -13.5762 -13.5762 -13.5753 -13.5753 -13.5546 -13.5546 -13.5543 -13.5543 -13.5405 -13.5405 -13.5403 -13.5403 -13.5259 -13.5259 -13.5258 -13.5258 -13.1238 -13.1238 -13.1237 -13.1237 -13.1186 -13.1186 -13.1185 -13.1185 -13.0685 -13.0685 -13.0685 -13.0685 -13.0654 -13.0654 -13.0654 -13.0654 -2.8153 -2.8153 -2.8147 -2.8147 -2.8101 -2.8101 -2.8087 -2.8087 -2.8077 -2.8077 -2.8071 -2.8071 -2.7863 -2.7863 -2.7853 -2.7853 -2.7811 -2.7811 -2.7785 -2.7785 -2.7730 -2.7730 -2.7717 -2.7717 -0.3461 -0.3461 -0.3454 -0.3454 -0.3407 -0.3407 -0.3402 -0.3402 -0.3382 -0.3382 -0.3382 -0.3382 -0.2844 -0.2844 -0.2835 -0.2835 -0.2737 -0.2737 -0.2710 -0.2710 -0.2640 -0.2640 -0.2624 -0.2624 -0.2104 -0.2104 -0.2099 -0.2099 -0.2052 -0.2052 -0.2043 -0.2043 -0.1968 -0.1968 -0.1963 -0.1963 5.5018 5.5018 5.5024 5.5024 6.0195 6.0195 6.0220 6.0220 6.1799 6.1799 6.1817 6.1817 9.8619 9.8619 9.8644 9.8644 10.3372 10.3372 10.3415 10.3415 11.2289 11.2289 11.2572 11.2572 11.6302 11.6302 11.6660 11.6660 11.7127 11.7127 11.7454 11.7454 11.7865 11.7865 11.8185 11.8185 11.8818 11.8818 11.8885 11.8885 12.0125 12.0125 12.0410 12.0410 12.1138 12.1138 12.1243 12.1243 12.4576 12.4576 12.5623 12.5623 12.8235 12.8235 12.8692 12.8692 13.0585 13.0585 13.1450 13.1450 13.5814 13.5814 13.6622 13.6622 14.0186 14.0186 14.0611 14.0611 14.2286 14.2286 14.2323 14.2323 14.6301 14.6301 14.6423 14.6423 14.7408 14.7408 14.7767 14.7767 15.1474 15.1474 15.2083 15.2083 15.4361 15.4361 15.4864 15.4864 15.8418 15.8418 15.8640 15.8640 16.0413 16.0413 16.0441 16.0441 16.5638 16.5638 16.5943 16.5943 16.9041 16.9041 16.9143 16.9143 16.9632 16.9632 17.0385 17.0385 17.1679 17.1679 17.1854 17.1854 17.4116 17.4116 17.4579 17.4579 17.7605 17.7605 17.7741 17.7741 17.8403 17.8403 17.9038 17.9038 18.0659 18.0659 18.0685 18.0685 18.2923 18.2923 18.3004 18.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9009 0.9009 0.0938 0.0938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14268 PWs) bands (ev): -46.9741 -46.9741 -46.9727 -46.9727 -46.9727 -46.9727 -46.9708 -46.9708 -46.9708 -46.9708 -46.9703 -46.9703 -46.4430 -46.4430 -46.4430 -46.4430 -46.3871 -46.3871 -46.3871 -46.3871 -21.2917 -21.2917 -21.2893 -21.2893 -21.2889 -21.2889 -21.2790 -21.2790 -21.2784 -21.2784 -21.2691 -21.2691 -20.8491 -20.8491 -20.8491 -20.8491 -20.7092 -20.7092 -20.7092 -20.7092 -13.6023 -13.6023 -13.5998 -13.5998 -13.5916 -13.5916 -13.5868 -13.5868 -13.5834 -13.5834 -13.5776 -13.5776 -13.5768 -13.5768 -13.5701 -13.5701 -13.5373 -13.5373 -13.5324 -13.5324 -13.5114 -13.5114 -13.5061 -13.5061 -13.3764 -13.3764 -13.3750 -13.3750 -13.1817 -13.1817 -13.1813 -13.1813 -13.0589 -13.0589 -13.0589 -13.0589 -12.7201 -12.7201 -12.7200 -12.7200 -2.8242 -2.8242 -2.8208 -2.8208 -2.8175 -2.8175 -2.8087 -2.8087 -2.8014 -2.8014 -2.7946 -2.7946 -2.7919 -2.7919 -2.7864 -2.7864 -2.7833 -2.7833 -2.7717 -2.7717 -2.7696 -2.7696 -2.7617 -2.7617 -0.3406 -0.3406 -0.3325 -0.3325 -0.3311 -0.3311 -0.3207 -0.3207 -0.3176 -0.3176 -0.3146 -0.3146 -0.2878 -0.2878 -0.2839 -0.2839 -0.2792 -0.2792 -0.2724 -0.2724 -0.2608 -0.2608 -0.2566 -0.2566 -0.2476 -0.2476 -0.2466 -0.2466 -0.2425 -0.2425 -0.2013 -0.2013 -0.1973 -0.1973 -0.1897 -0.1897 4.7743 4.7743 4.7894 4.7894 5.3334 5.3334 6.5228 6.5228 7.0164 7.0164 7.0253 7.0253 9.4946 9.4946 10.5097 10.5097 10.5230 10.5230 10.9098 10.9098 10.9558 10.9558 11.3465 11.3465 11.3618 11.3618 11.4933 11.4933 11.6268 11.6268 11.6740 11.6740 11.7057 11.7057 11.8432 11.8432 11.8792 11.8792 11.8967 11.8967 11.9673 11.9673 12.0389 12.0389 12.1473 12.1473 12.3448 12.3448 12.3791 12.3791 12.5940 12.5940 12.9660 12.9660 13.0362 13.0362 13.0816 13.0816 13.3740 13.3740 13.4207 13.4207 13.4267 13.4267 13.7330 13.7330 14.0071 14.0071 14.2363 14.2363 14.2520 14.2520 14.2538 14.2538 14.4738 14.4738 14.5348 14.5348 14.5559 14.5559 14.5619 14.5619 14.6017 14.6017 14.7855 14.7855 14.8449 14.8449 15.0034 15.0034 15.8491 15.8491 15.9091 15.9091 16.1538 16.1538 16.2355 16.2355 16.7673 16.7673 16.8545 16.8545 17.0358 17.0358 17.1487 17.1487 17.3799 17.3799 17.4014 17.4014 17.7467 17.7467 17.8203 17.8203 17.8315 17.8315 17.8666 17.8666 17.8673 17.8673 17.9692 17.9692 17.9948 17.9948 18.3980 18.3980 18.5867 18.5867 18.6289 18.6289 18.6412 18.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3678 ( 14292 PWs) bands (ev): -46.9735 -46.9735 -46.9725 -46.9725 -46.9725 -46.9725 -46.9711 -46.9711 -46.9711 -46.9711 -46.9708 -46.9708 -46.4349 -46.4349 -46.4349 -46.4349 -46.3954 -46.3954 -46.3954 -46.3954 -21.2884 -21.2884 -21.2879 -21.2879 -21.2875 -21.2875 -21.2807 -21.2807 -21.2802 -21.2802 -21.2725 -21.2725 -20.8272 -20.8272 -20.8272 -20.8272 -20.7284 -20.7284 -20.7284 -20.7284 -13.6068 -13.6068 -13.6030 -13.6030 -13.5936 -13.5936 -13.5847 -13.5847 -13.5766 -13.5766 -13.5724 -13.5724 -13.5672 -13.5672 -13.5529 -13.5529 -13.5481 -13.5481 -13.5299 -13.5299 -13.5297 -13.5297 -13.5103 -13.5103 -13.2900 -13.2900 -13.2889 -13.2889 -13.1652 -13.1652 -13.1625 -13.1625 -13.0782 -13.0781 -13.0762 -13.0762 -12.8259 -12.8259 -12.8258 -12.8258 -2.8210 -2.8210 -2.8192 -2.8192 -2.8171 -2.8171 -2.8075 -2.8075 -2.8020 -2.8020 -2.7951 -2.7951 -2.7915 -2.7915 -2.7874 -2.7874 -2.7824 -2.7824 -2.7744 -2.7744 -2.7737 -2.7737 -2.7642 -2.7642 -0.3447 -0.3447 -0.3447 -0.3447 -0.3399 -0.3399 -0.3317 -0.3317 -0.3253 -0.3253 -0.3185 -0.3185 -0.2908 -0.2908 -0.2812 -0.2812 -0.2764 -0.2764 -0.2669 -0.2669 -0.2668 -0.2668 -0.2568 -0.2568 -0.2369 -0.2369 -0.2317 -0.2317 -0.2192 -0.2192 -0.1977 -0.1977 -0.1960 -0.1960 -0.1911 -0.1911 5.0513 5.0513 5.0655 5.0655 5.5432 5.5432 6.4642 6.4642 6.6568 6.6568 6.6642 6.6642 9.3349 9.3349 10.3907 10.3907 10.4128 10.4128 10.7114 10.7114 10.7614 10.7614 10.9500 10.9500 11.4467 11.4467 11.6219 11.6219 11.6297 11.6297 11.7575 11.7575 11.8528 11.8528 11.9350 11.9350 11.9778 11.9778 12.0205 12.0205 12.1227 12.1227 12.1953 12.1953 12.4381 12.4381 12.5570 12.5570 12.6451 12.6451 12.7743 12.7743 12.9453 12.9453 12.9464 12.9464 13.1294 13.1294 13.2100 13.2100 13.2281 13.2281 13.3740 13.3740 13.5638 13.5638 13.7956 13.7956 13.8463 13.8463 14.2711 14.2711 14.5653 14.5653 14.5714 14.5714 14.6186 14.6186 14.8238 14.8238 14.8978 14.8978 14.9716 14.9716 15.1274 15.1274 15.2169 15.2169 15.4997 15.4997 15.5385 15.5385 15.5472 15.5472 16.3950 16.3950 16.4297 16.4297 16.5652 16.5652 16.7867 16.7867 16.9228 16.9228 17.0484 17.0484 17.1621 17.1621 17.1955 17.1955 17.4533 17.4533 17.6884 17.6884 17.7093 17.7093 17.7824 17.7824 17.8456 17.8456 17.9514 17.9514 17.9889 17.9889 18.0550 18.0550 18.2656 18.2656 18.2961 18.2961 18.4317 18.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9755 0.0521 0.0521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7357 ( 14280 PWs) bands (ev): -46.9722 -46.9722 -46.9722 -46.9722 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.9718 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -46.4152 -21.2843 -21.2843 -21.2843 -21.2843 -21.2839 -21.2839 -21.2839 -21.2839 -21.2805 -21.2805 -21.2805 -21.2805 -20.7764 -20.7764 -20.7764 -20.7764 -20.7764 -20.7764 -20.7764 -20.7764 -13.6098 -13.6098 -13.6098 -13.6098 -13.5769 -13.5769 -13.5769 -13.5769 -13.5760 -13.5760 -13.5760 -13.5760 -13.5574 -13.5574 -13.5574 -13.5574 -13.5385 -13.5385 -13.5385 -13.5385 -13.5288 -13.5288 -13.5288 -13.5288 -13.1234 -13.1234 -13.1234 -13.1234 -13.1193 -13.1193 -13.1193 -13.1193 -13.0670 -13.0670 -13.0670 -13.0670 -13.0664 -13.0664 -13.0664 -13.0664 -2.8141 -2.8141 -2.8141 -2.8141 -2.8114 -2.8114 -2.8114 -2.8114 -2.8069 -2.8069 -2.8069 -2.8069 -2.7834 -2.7834 -2.7834 -2.7834 -2.7803 -2.7803 -2.7803 -2.7803 -2.7737 -2.7737 -2.7737 -2.7737 -0.3450 -0.3450 -0.3450 -0.3450 -0.3402 -0.3402 -0.3402 -0.3402 -0.3402 -0.3402 -0.3402 -0.3402 -0.2833 -0.2833 -0.2833 -0.2833 -0.2719 -0.2719 -0.2719 -0.2719 -0.2638 -0.2638 -0.2638 -0.2638 -0.2077 -0.2077 -0.2077 -0.2077 -0.2060 -0.2060 -0.2060 -0.2060 -0.1969 -0.1969 -0.1969 -0.1969 5.7962 5.7962 5.7962 5.7962 5.8068 5.8068 5.8068 5.8068 6.0601 6.0601 6.0601 6.0601 9.7169 9.7169 9.7169 9.7169 10.6520 10.6520 10.6520 10.6520 10.7409 10.7409 10.7409 10.7409 11.7434 11.7434 11.7434 11.7434 11.7553 11.7553 11.7553 11.7553 11.9238 11.9238 11.9238 11.9238 11.9699 11.9699 11.9699 11.9699 12.0099 12.0099 12.0099 12.0099 12.5062 12.5062 12.5062 12.5062 12.7054 12.7054 12.7054 12.7054 12.7641 12.7641 12.7641 12.7641 13.0001 13.0001 13.0001 13.0001 13.7121 13.7121 13.7121 13.7121 13.7833 13.7833 13.7833 13.7833 14.2678 14.2678 14.2678 14.2678 14.7568 14.7568 14.7568 14.7568 14.7830 14.7830 14.7830 14.7830 14.9601 14.9601 14.9601 14.9601 15.5496 15.5496 15.5496 15.5496 15.6177 15.6177 15.6177 15.6177 16.1398 16.1398 16.1398 16.1398 16.7626 16.7626 16.7626 16.7626 16.7699 16.7699 16.7699 16.7699 16.8512 16.8512 16.8512 16.8512 17.2031 17.2031 17.2031 17.2031 17.3805 17.3805 17.3805 17.3805 17.4173 17.4173 17.4173 17.4173 17.7714 17.7714 17.7714 17.7714 17.8311 17.8311 17.8311 17.8311 18.6769 18.6770 18.6771 18.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1775 ev ! total energy = -2307.25787018 Ry Harris-Foulkes estimate = -2307.25787018 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -377.09091132 Ry hartree contribution = 342.30010486 Ry xc contribution = -699.71730245 Ry ewald contribution = -1572.74857231 Ry smearing contrib. (-TS) = -0.00118896 Ry convergence has been achieved in 11 iterations Writing output data file Hf5CuPb3.save init_run : 6.32s CPU 6.50s WALL ( 1 calls) electrons : 229.52s CPU 231.10s WALL ( 1 calls) Called by init_run: wfcinit : 5.54s CPU 5.63s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 202.76s CPU 203.97s WALL ( 12 calls) sum_band : 23.71s CPU 24.00s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 2.92s CPU 2.95s WALL ( 12 calls) mix_rho : 0.07s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.21s WALL ( 225 calls) cegterg : 198.43s CPU 199.64s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.80s CPU 2.82s WALL ( 108 calls) addusdens : 1.34s CPU 1.34s WALL ( 12 calls) Called by *egterg: h_psi : 97.80s CPU 98.94s WALL ( 546 calls) s_psi : 16.28s CPU 16.34s WALL ( 546 calls) g_psi : 0.10s CPU 0.12s WALL ( 429 calls) cdiaghg : 67.27s CPU 67.34s WALL ( 528 calls) cegterg:over : 8.88s CPU 8.96s WALL ( 429 calls) cegterg:upda : 5.85s CPU 5.89s WALL ( 429 calls) cegterg:last : 2.58s CPU 2.59s WALL ( 108 calls) cdiaghg:chol : 3.60s CPU 3.56s WALL ( 528 calls) cdiaghg:inve : 3.01s CPU 3.01s WALL ( 528 calls) cdiaghg:para : 5.92s CPU 5.93s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 72.95s CPU 74.07s WALL ( 546 calls) h_psi:vnl : 24.51s CPU 24.54s WALL ( 546 calls) add_vuspsi : 12.88s CPU 12.93s WALL ( 546 calls) General routines calbec : 16.13s CPU 16.13s WALL ( 654 calls) fft : 0.29s CPU 0.28s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 83.93s CPU 85.31s WALL ( 365960 calls) interpolate : 0.15s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 54.32s CPU 55.22s WALL ( 366422 calls) PWSCF : 4m 6.26s CPU 4m10.24s WALL This run was terminated on: 15:58:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=