Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:35:43 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Zn.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 band group 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 50 35 10 5708 3309 482 Max 51 36 11 5725 3338 492 Sum 1813 1273 361 205669 119553 17499 bravais-lattice index = 14 lattice parameter (alat) = 9.8077 a.u. unit-cell volume = 2658.8357 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 288.00 number of Kohn-Sham states= 346 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 276.0000 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)= 9.807678 celldm(2)= 1.000000 celldm(3)= 3.254335 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 3.254335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.307282 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Zn 12.00 65.40900 Zn( 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 ) ( 1.6271676 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6271676 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6271676 ) 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 ) ( 1.6271676 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6271676 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6271676 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6271676 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6271676 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6271676 ) 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 ) ( 1.6271676 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6271676 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6271676 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1024275), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1024275), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1024275), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1024275), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 205669 G-vectors FFT dimensions: ( 54, 54, 180) Smooth grid: 119553 G-vectors FFT dimensions: ( 45, 45, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.49 Mb ( 850, 346) NL pseudopotentials 5.29 Mb ( 425, 816) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5719) G-vector shells 0.02 Mb ( 2587) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.95 Mb ( 850, 1384) Each subspace H/S matrix 1.83 Mb ( 346, 346) Each matrix 8.62 Mb ( 816, 2, 346) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 287.93080, renormalised to 288.00000 Starting wfc are 448 randomized atomic wfcs total cpu time spent up to now is 14.0 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 6.6 total cpu time spent up to now is 83.0 secs total energy = -3374.59378716 Ry Harris-Foulkes estimate = -3374.93522943 Ry estimated scf accuracy < 0.51713608 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 4.9 total cpu time spent up to now is 126.2 secs total energy = -3374.55665241 Ry Harris-Foulkes estimate = -3375.01029554 Ry estimated scf accuracy < 1.03140396 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 4.9 total cpu time spent up to now is 163.9 secs total energy = -3374.73739115 Ry Harris-Foulkes estimate = -3374.83780981 Ry estimated scf accuracy < 0.32791054 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 4.6 total cpu time spent up to now is 196.8 secs total energy = -3374.75682954 Ry Harris-Foulkes estimate = -3374.84023124 Ry estimated scf accuracy < 0.45419606 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 220.1 secs total energy = -3374.79835000 Ry Harris-Foulkes estimate = -3374.80300413 Ry estimated scf accuracy < 0.01432282 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 7.8 total cpu time spent up to now is 279.7 secs total energy = -3374.80087844 Ry Harris-Foulkes estimate = -3374.80143891 Ry estimated scf accuracy < 0.00171759 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 306.0 secs total energy = -3374.80114690 Ry Harris-Foulkes estimate = -3374.80128175 Ry estimated scf accuracy < 0.00047725 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.6 total cpu time spent up to now is 331.1 secs total energy = -3374.80121186 Ry Harris-Foulkes estimate = -3374.80121605 Ry estimated scf accuracy < 0.00000838 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 4.0 total cpu time spent up to now is 371.5 secs total energy = -3374.80121523 Ry Harris-Foulkes estimate = -3374.80121738 Ry estimated scf accuracy < 0.00000546 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.6 total cpu time spent up to now is 401.5 secs total energy = -3374.80121621 Ry Harris-Foulkes estimate = -3374.80121647 Ry estimated scf accuracy < 0.00000071 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.9 total cpu time spent up to now is 429.5 secs total energy = -3374.80121633 Ry Harris-Foulkes estimate = -3374.80121635 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.9 total cpu time spent up to now is 455.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14963 PWs) bands (ev): -48.5152 -48.5152 -48.5145 -48.5145 -48.5030 -48.5030 -48.5020 -48.5020 -48.4560 -48.4560 -48.4551 -48.4551 -48.4416 -48.4416 -48.4411 -48.4411 -22.8608 -22.8608 -22.8530 -22.8530 -22.8352 -22.8352 -22.8208 -22.8208 -22.7607 -22.7607 -22.7460 -22.7460 -22.7239 -22.7239 -22.7160 -22.7160 -15.2190 -15.2190 -15.2115 -15.2115 -15.1964 -15.1964 -15.1962 -15.1962 -15.1918 -15.1918 -15.1740 -15.1740 -15.1603 -15.1603 -15.1157 -15.1157 -15.0219 -15.0219 -14.9802 -14.9802 -14.9458 -14.9458 -14.9295 -14.9295 -14.9248 -14.9248 -14.9205 -14.9205 -14.9069 -14.9069 -14.9050 -14.9050 3.6191 3.6191 4.0837 4.0837 4.1809 4.1809 4.8079 4.8079 5.2556 5.2556 5.3674 5.3674 5.3999 5.3999 5.4420 5.4420 5.4456 5.4456 5.4748 5.4748 5.4904 5.4904 5.5021 5.5021 5.5154 5.5154 5.5333 5.5333 5.6021 5.6021 5.6131 5.6131 5.6267 5.6267 5.6550 5.6550 5.6952 5.6952 5.7589 5.7589 5.7609 5.7609 5.7648 5.7648 5.7700 5.7700 5.7921 5.7921 5.8239 5.8239 5.8275 5.8275 5.8788 5.8788 5.8799 5.8799 5.8907 5.8907 5.9092 5.9092 5.9094 5.9094 5.9199 5.9199 5.9309 5.9309 5.9610 5.9610 6.0664 6.0664 6.0851 6.0851 6.0881 6.0881 6.1387 6.1387 6.1817 6.1817 6.2746 6.2746 6.3113 6.3113 6.3126 6.3126 6.3475 6.3475 6.3656 6.3656 6.4061 6.4061 6.4195 6.4195 6.4598 6.4598 6.4625 6.4625 6.4889 6.4889 6.5076 6.5076 6.5080 6.5080 6.5131 6.5131 6.5232 6.5232 6.5299 6.5299 6.5300 6.5300 6.5331 6.5331 6.5374 6.5374 6.5381 6.5381 6.5448 6.5448 6.5479 6.5479 6.5679 6.5679 6.5703 6.5703 6.6209 6.6209 6.6271 6.6271 6.6562 6.6562 6.6563 6.6563 6.6721 6.6721 6.6801 6.6801 6.6807 6.6807 6.6956 6.6956 6.7081 6.7081 6.7126 6.7126 6.7343 6.7343 6.7377 6.7377 6.7774 6.7774 6.7826 6.7826 6.8086 6.8086 6.8884 6.8884 6.9457 6.9457 6.9959 6.9959 7.0408 7.0408 7.0446 7.0446 7.0505 7.0505 7.0656 7.0656 7.0703 7.0703 8.8517 8.8517 9.1345 9.1345 10.7331 10.7331 10.7664 10.7664 10.7906 10.7906 10.9397 10.9397 10.9931 10.9931 11.0103 11.0103 11.0274 11.0274 11.0316 11.0316 11.0924 11.0924 11.2890 11.2890 11.3962 11.3962 11.5236 11.5236 11.5413 11.5413 11.5599 11.5599 11.6121 11.6121 11.8144 11.8144 11.8155 11.8155 11.9424 11.9424 11.9964 11.9964 12.1345 12.1345 12.2592 12.2592 12.2805 12.2805 12.3973 12.3973 12.7631 12.7631 12.7798 12.7798 12.9042 12.9042 12.9271 12.9271 12.9553 12.9553 12.9562 12.9562 13.1777 13.1777 13.2970 13.2970 13.5437 13.5437 13.7729 13.7729 15.9116 15.9116 16.1226 16.1226 16.3821 16.3821 16.5429 16.5429 16.5960 16.5960 16.6765 16.6765 16.9312 16.9312 17.0049 17.0049 17.1350 17.1350 17.1441 17.1441 17.1463 17.1463 17.1581 17.1581 17.2089 17.2089 17.2209 17.2209 17.2641 17.2641 17.3356 17.3356 17.3768 17.3768 17.4605 17.4605 17.4934 17.4934 17.6769 17.6769 17.7426 17.7426 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5543 0.5543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1024 ( 14956 PWs) bands (ev): -48.5150 -48.5150 -48.5147 -48.5147 -48.5027 -48.5027 -48.5023 -48.5023 -48.4558 -48.4558 -48.4553 -48.4553 -48.4415 -48.4415 -48.4412 -48.4412 -22.8594 -22.8594 -22.8556 -22.8556 -22.8310 -22.8310 -22.8241 -22.8241 -22.7571 -22.7571 -22.7502 -22.7502 -22.7213 -22.7213 -22.7175 -22.7175 -15.2151 -15.2151 -15.2093 -15.2093 -15.2045 -15.2045 -15.2033 -15.2033 -15.1841 -15.1841 -15.1768 -15.1768 -15.1476 -15.1476 -15.1265 -15.1265 -15.0111 -15.0111 -14.9911 -14.9911 -14.9429 -14.9429 -14.9357 -14.9357 -14.9183 -14.9183 -14.9150 -14.9150 -14.9090 -14.9090 -14.9088 -14.9088 3.6803 3.6803 3.8566 3.8566 4.4492 4.4492 4.7067 4.7067 5.2687 5.2687 5.3133 5.3133 5.4087 5.4087 5.4197 5.4197 5.4799 5.4799 5.4953 5.4953 5.4955 5.4955 5.5078 5.5078 5.5557 5.5557 5.5795 5.5795 5.6126 5.6126 5.6217 5.6217 5.6246 5.6246 5.6452 5.6452 5.6662 5.6662 5.7534 5.7534 5.7607 5.7607 5.7625 5.7625 5.7647 5.7647 5.7660 5.7660 5.8373 5.8373 5.8408 5.8408 5.8627 5.8627 5.8728 5.8728 5.8940 5.8940 5.9043 5.9043 5.9087 5.9087 5.9271 5.9271 5.9478 5.9478 5.9843 5.9843 6.0304 6.0304 6.0412 6.0412 6.0984 6.0984 6.1033 6.1033 6.1440 6.1440 6.1627 6.1627 6.2885 6.2885 6.3167 6.3167 6.3269 6.3269 6.3719 6.3719 6.4150 6.4150 6.4272 6.4272 6.4735 6.4735 6.4741 6.4741 6.4773 6.4773 6.5030 6.5030 6.5079 6.5079 6.5190 6.5190 6.5224 6.5224 6.5287 6.5287 6.5303 6.5303 6.5318 6.5318 6.5319 6.5319 6.5347 6.5347 6.5462 6.5462 6.5535 6.5535 6.5680 6.5680 6.5749 6.5749 6.5882 6.5882 6.6322 6.6322 6.6461 6.6461 6.6481 6.6481 6.6575 6.6575 6.6639 6.6639 6.6878 6.6878 6.6892 6.6892 6.6990 6.6990 6.7085 6.7085 6.7124 6.7124 6.7411 6.7411 6.7660 6.7660 6.7914 6.7914 6.9296 6.9296 6.9776 6.9776 6.9785 6.9785 7.0228 7.0228 7.0435 7.0435 7.0471 7.0471 7.0674 7.0674 7.0692 7.0692 7.3247 7.3247 8.1084 8.1084 9.8780 9.8780 10.5427 10.5427 10.7916 10.7916 10.8171 10.8171 10.8681 10.8681 10.8967 10.8967 11.0205 11.0205 11.0967 11.0967 11.1740 11.1740 11.2066 11.2066 11.2107 11.2107 11.2906 11.2906 11.4127 11.4127 11.4144 11.4144 11.4922 11.4922 11.6188 11.6188 11.6497 11.6497 11.7845 11.7845 12.0304 12.0304 12.1611 12.1611 12.2090 12.2090 12.2875 12.2875 12.3297 12.3297 12.4196 12.4196 12.5588 12.5588 12.6993 12.6993 12.9844 12.9844 13.0871 13.0871 13.0953 13.0953 13.1441 13.1441 13.1531 13.1531 13.2582 13.2582 13.4303 13.4303 13.5344 13.5344 15.9376 15.9376 16.0979 16.0979 16.4903 16.4903 16.6909 16.6909 16.6964 16.6964 16.8384 16.8384 16.8815 16.8815 16.8871 16.8871 16.9531 16.9531 17.0739 17.0739 17.1420 17.1420 17.1512 17.1512 17.1992 17.1992 17.2052 17.2052 17.3995 17.3995 17.4299 17.4299 17.4698 17.4698 17.5002 17.5002 17.6203 17.6203 17.7331 17.7331 17.8452 17.8452 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9556 0.9556 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 14951 PWs) bands (ev): -48.5138 -48.5138 -48.5134 -48.5134 -48.5013 -48.5013 -48.5007 -48.5007 -48.4573 -48.4573 -48.4568 -48.4568 -48.4427 -48.4427 -48.4424 -48.4424 -22.8519 -22.8519 -22.8460 -22.8460 -22.8243 -22.8243 -22.8116 -22.8116 -22.7703 -22.7703 -22.7576 -22.7576 -22.7314 -22.7314 -22.7256 -22.7256 -15.2276 -15.2276 -15.2211 -15.2211 -15.2102 -15.2102 -15.1904 -15.1904 -15.1757 -15.1757 -15.1590 -15.1590 -15.1290 -15.1290 -15.0878 -15.0878 -15.0450 -15.0450 -14.9956 -14.9956 -14.9764 -14.9764 -14.9439 -14.9439 -14.9341 -14.9341 -14.9157 -14.9157 -14.8997 -14.8997 -14.8946 -14.8946 4.0713 4.0713 4.4607 4.4607 4.5539 4.5539 5.0600 5.0600 5.3931 5.3931 5.4266 5.4266 5.4853 5.4853 5.5041 5.5041 5.5568 5.5568 5.5707 5.5707 5.5822 5.5822 5.5999 5.5999 5.6030 5.6030 5.6305 5.6305 5.6537 5.6537 5.6776 5.6776 5.7124 5.7124 5.7181 5.7181 5.7713 5.7713 5.7784 5.7784 5.7906 5.7906 5.8052 5.8052 5.8122 5.8122 5.8252 5.8252 5.8382 5.8382 5.8570 5.8570 5.8865 5.8865 5.8964 5.8964 5.9065 5.9065 5.9200 5.9200 5.9261 5.9261 5.9462 5.9462 5.9555 5.9555 5.9732 5.9732 6.0394 6.0394 6.1105 6.1105 6.1284 6.1284 6.1613 6.1613 6.1771 6.1771 6.2249 6.2249 6.2748 6.2748 6.2925 6.2925 6.3092 6.3092 6.3269 6.3269 6.3588 6.3588 6.3782 6.3782 6.4053 6.4053 6.4198 6.4198 6.4390 6.4390 6.4462 6.4462 6.4566 6.4566 6.4670 6.4670 6.4827 6.4827 6.4875 6.4875 6.4928 6.4928 6.5029 6.5029 6.5153 6.5153 6.5293 6.5293 6.5325 6.5325 6.5365 6.5365 6.5411 6.5411 6.5493 6.5493 6.5688 6.5688 6.5831 6.5831 6.5867 6.5867 6.5967 6.5967 6.6216 6.6216 6.6409 6.6409 6.6504 6.6504 6.6595 6.6595 6.6715 6.6715 6.6739 6.6739 6.6971 6.6971 6.7120 6.7120 6.7606 6.7606 6.7863 6.7863 6.8338 6.8338 6.8447 6.8447 6.8629 6.8629 6.8792 6.8792 6.9033 6.9033 6.9250 6.9250 6.9518 6.9518 7.0294 7.0294 7.4209 7.4209 8.2804 8.2804 8.6934 8.6934 8.9000 8.9000 9.1518 9.1518 9.4828 9.4828 9.7972 9.7972 10.5442 10.5442 10.7065 10.7065 10.8546 10.8546 10.8676 10.8676 10.9492 10.9492 11.0430 11.0430 11.0973 11.0973 11.6390 11.6390 11.7025 11.7025 11.7558 11.7558 11.9859 11.9859 12.1569 12.1569 12.2746 12.2746 12.2959 12.2959 12.3496 12.3496 12.7744 12.7744 12.8164 12.8164 12.9277 12.9277 12.9971 12.9971 13.0182 13.0182 13.0921 13.0921 13.2180 13.2180 13.3270 13.3270 13.3971 13.3971 13.6016 13.6016 13.6883 13.6883 13.7013 13.7013 14.0661 14.0661 14.2958 14.2958 15.0325 15.0325 15.6815 15.6815 16.0905 16.0905 16.1881 16.1881 16.2606 16.2606 16.3144 16.3144 16.5175 16.5175 16.6087 16.6087 16.6548 16.6548 16.7192 16.7192 16.7794 16.7794 16.7907 16.7907 16.9423 16.9423 17.0939 17.0939 17.2066 17.2066 17.3651 17.3651 17.4402 17.4402 17.5455 17.5455 17.6139 17.6139 17.6526 17.6526 17.7132 17.7132 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.1203 0.1203 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1024 ( 14921 PWs) bands (ev): -48.5137 -48.5137 -48.5135 -48.5135 -48.5012 -48.5012 -48.5009 -48.5009 -48.4571 -48.4571 -48.4569 -48.4569 -48.4426 -48.4426 -48.4424 -48.4424 -22.8506 -22.8506 -22.8479 -22.8479 -22.8210 -22.8210 -22.8148 -22.8148 -22.7670 -22.7670 -22.7607 -22.7607 -22.7296 -22.7296 -22.7268 -22.7268 -15.2259 -15.2259 -15.2226 -15.2226 -15.2072 -15.2072 -15.1984 -15.1984 -15.1686 -15.1686 -15.1612 -15.1612 -15.1211 -15.1211 -15.1018 -15.1018 -15.0303 -15.0303 -15.0081 -15.0081 -14.9677 -14.9677 -14.9542 -14.9542 -14.9254 -14.9254 -14.9178 -14.9178 -14.8986 -14.8986 -14.8960 -14.8960 4.1246 4.1246 4.2759 4.2759 4.7634 4.7634 4.9703 4.9703 5.4109 5.4109 5.4493 5.4493 5.4638 5.4638 5.5220 5.5220 5.5291 5.5291 5.5561 5.5561 5.5774 5.5774 5.5890 5.5890 5.6000 5.6000 5.6310 5.6310 5.6748 5.6748 5.7041 5.7041 5.7211 5.7211 5.7429 5.7429 5.7608 5.7608 5.7734 5.7734 5.7988 5.7988 5.8130 5.8130 5.8184 5.8184 5.8248 5.8248 5.8392 5.8392 5.8614 5.8614 5.8723 5.8723 5.8892 5.8892 5.9060 5.9060 5.9281 5.9281 5.9335 5.9335 5.9520 5.9520 5.9748 5.9748 5.9821 5.9821 6.0319 6.0319 6.1073 6.1073 6.1264 6.1264 6.1354 6.1354 6.1671 6.1671 6.1781 6.1781 6.2502 6.2502 6.2764 6.2764 6.3079 6.3079 6.3266 6.3266 6.3765 6.3765 6.3875 6.3875 6.4076 6.4076 6.4178 6.4178 6.4288 6.4288 6.4350 6.4350 6.4559 6.4559 6.4652 6.4652 6.4815 6.4815 6.4890 6.4890 6.4951 6.4951 6.5046 6.5046 6.5220 6.5220 6.5259 6.5259 6.5350 6.5350 6.5365 6.5365 6.5450 6.5450 6.5542 6.5542 6.5732 6.5732 6.5864 6.5864 6.5925 6.5925 6.6069 6.6069 6.6145 6.6145 6.6418 6.6418 6.6505 6.6505 6.6553 6.6553 6.6637 6.6637 6.6813 6.6813 6.6930 6.6930 6.7077 6.7077 6.7448 6.7448 6.7661 6.7661 6.8220 6.8220 6.8389 6.8389 6.8611 6.8611 6.8766 6.8766 6.8900 6.8900 6.8962 6.8962 6.9787 6.9787 7.0149 7.0149 7.7364 7.7364 8.1785 8.1785 8.6105 8.6105 8.7719 8.7719 9.0885 9.0885 9.3623 9.3623 10.2874 10.2874 10.6128 10.6128 10.7296 10.7296 10.7808 10.7808 10.8996 10.8996 10.9709 10.9709 11.0396 11.0396 11.1381 11.1381 11.2283 11.2283 11.5558 11.5558 11.8986 11.8986 11.9681 11.9681 12.0556 12.0556 12.1281 12.1281 12.5774 12.5774 12.5858 12.5858 12.7985 12.7985 12.8045 12.8045 12.8581 12.8581 12.8770 12.8770 12.9837 12.9837 13.0530 13.0530 13.2959 13.2959 13.3668 13.3668 13.3967 13.3967 13.5263 13.5263 13.7810 13.7810 13.8277 13.8277 13.9899 13.9899 14.0951 14.0951 15.3129 15.3129 15.7475 15.7475 15.8348 15.8348 16.1196 16.1196 16.2856 16.2856 16.3821 16.3821 16.4556 16.4556 16.5453 16.5453 16.6350 16.6350 16.6646 16.6646 16.7773 16.7773 16.9242 16.9242 17.1148 17.1148 17.1883 17.1883 17.2446 17.2446 17.4325 17.4325 17.4946 17.4946 17.5610 17.5610 17.6185 17.6185 17.7202 17.7202 17.7856 17.7856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5740 0.5740 0.0073 0.0073 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14952 PWs) bands (ev): -48.5124 -48.5124 -48.5123 -48.5123 -48.4995 -48.4995 -48.4994 -48.4994 -48.4587 -48.4587 -48.4585 -48.4585 -48.4438 -48.4438 -48.4437 -48.4437 -22.8399 -22.8399 -22.8381 -22.8381 -22.8068 -22.8068 -22.7996 -22.7996 -22.7828 -22.7828 -22.7761 -22.7761 -22.7400 -22.7400 -22.7384 -22.7384 -15.2369 -15.2369 -15.2272 -15.2272 -15.2176 -15.2176 -15.1866 -15.1866 -15.1627 -15.1627 -15.1123 -15.1123 -15.1034 -15.1034 -15.0802 -15.0802 -15.0447 -15.0447 -15.0397 -15.0397 -15.0028 -15.0028 -14.9614 -14.9614 -14.9433 -14.9433 -14.9181 -14.9181 -14.8884 -14.8884 -14.8869 -14.8869 4.7406 4.7406 4.9453 4.9453 4.9546 4.9546 5.3481 5.3481 5.3513 5.3513 5.5329 5.5329 5.5926 5.5926 5.6096 5.6096 5.6324 5.6324 5.6611 5.6611 5.6688 5.6688 5.6898 5.6898 5.7033 5.7033 5.7590 5.7590 5.7663 5.7663 5.7811 5.7811 5.7904 5.7904 5.8055 5.8055 5.8366 5.8366 5.8470 5.8470 5.8591 5.8591 5.8663 5.8663 5.9099 5.9099 5.9221 5.9221 5.9287 5.9287 5.9400 5.9400 5.9619 5.9619 5.9753 5.9753 5.9779 5.9779 5.9862 5.9862 5.9931 5.9931 6.0570 6.0570 6.0781 6.0781 6.1173 6.1173 6.1410 6.1410 6.1532 6.1532 6.1643 6.1643 6.2094 6.2094 6.2173 6.2173 6.2725 6.2725 6.2780 6.2780 6.2940 6.2940 6.3018 6.3018 6.3083 6.3083 6.3254 6.3254 6.3260 6.3260 6.3608 6.3608 6.3668 6.3668 6.3850 6.3850 6.3874 6.3874 6.4025 6.4025 6.4099 6.4099 6.4350 6.4350 6.4443 6.4443 6.4459 6.4459 6.4598 6.4598 6.4734 6.4734 6.4891 6.4891 6.5059 6.5059 6.5111 6.5111 6.5156 6.5156 6.5185 6.5185 6.5445 6.5445 6.5482 6.5482 6.5579 6.5579 6.5581 6.5581 6.5646 6.5646 6.5797 6.5797 6.5817 6.5817 6.5842 6.5842 6.5910 6.5910 6.6414 6.6414 6.6449 6.6449 6.6627 6.6627 6.6717 6.6717 6.6847 6.6847 6.7030 6.7030 6.7042 6.7042 6.7321 6.7321 6.7658 6.7658 6.7719 6.7719 6.8101 6.8101 6.8646 6.8646 6.9238 6.9238 6.9470 6.9470 7.0260 7.0260 7.6318 7.6318 7.8522 7.8522 8.8691 8.8691 9.3534 9.3534 9.9935 9.9935 10.2054 10.2054 10.3161 10.3161 10.5893 10.5893 10.7234 10.7234 10.7627 10.7627 10.7890 10.7890 10.8256 10.8256 10.9267 10.9267 11.5363 11.5363 11.7833 11.7833 11.9550 11.9550 12.5704 12.5704 12.6544 12.6544 12.7629 12.7629 12.8205 12.8205 13.0147 13.0147 13.1166 13.1166 13.1488 13.1488 13.2403 13.2403 13.3090 13.3090 13.3988 13.3988 13.5806 13.5806 13.6385 13.6385 13.6637 13.6637 13.7896 13.7896 13.9369 13.9369 14.0636 14.0636 14.1767 14.1767 14.4793 14.4793 14.8851 14.8851 15.1838 15.1838 15.2387 15.2387 15.6874 15.6874 15.7770 15.7770 15.8554 15.8554 16.0301 16.0301 16.1929 16.1929 16.2857 16.2857 16.4573 16.4573 16.6301 16.6301 16.7846 16.7846 17.0689 17.0689 17.1487 17.1487 17.2002 17.2002 17.2993 17.2993 17.3693 17.3693 17.5417 17.5417 17.7990 17.7991 17.8600 17.8600 17.9407 17.9830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.3397 0.3397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1024 ( 14924 PWs) bands (ev): -48.5124 -48.5124 -48.5123 -48.5123 -48.4995 -48.4995 -48.4994 -48.4994 -48.4586 -48.4586 -48.4586 -48.4586 -48.4438 -48.4438 -48.4437 -48.4437 -22.8394 -22.8394 -22.8385 -22.8385 -22.8052 -22.8052 -22.8018 -22.8018 -22.7807 -22.7807 -22.7773 -22.7773 -22.7395 -22.7395 -22.7388 -22.7388 -15.2353 -15.2353 -15.2310 -15.2310 -15.2105 -15.2105 -15.1972 -15.1972 -15.1488 -15.1488 -15.1273 -15.1273 -15.0937 -15.0937 -15.0835 -15.0835 -15.0447 -15.0447 -15.0401 -15.0401 -14.9941 -14.9941 -14.9753 -14.9753 -14.9328 -14.9328 -14.9220 -14.9220 -14.8880 -14.8880 -14.8873 -14.8873 4.7662 4.7662 4.8394 4.8394 5.0836 5.0836 5.2225 5.2225 5.4508 5.4508 5.5130 5.5130 5.5986 5.5986 5.6079 5.6079 5.6343 5.6343 5.6461 5.6461 5.6776 5.6776 5.6911 5.6911 5.7081 5.7081 5.7387 5.7387 5.7729 5.7729 5.7803 5.7803 5.7956 5.7956 5.8082 5.8082 5.8169 5.8169 5.8374 5.8374 5.8678 5.8678 5.8846 5.8846 5.9089 5.9089 5.9189 5.9189 5.9279 5.9279 5.9376 5.9376 5.9564 5.9564 5.9712 5.9712 5.9927 5.9927 6.0027 6.0027 6.0116 6.0116 6.0436 6.0436 6.0994 6.0994 6.1258 6.1258 6.1413 6.1413 6.1479 6.1479 6.1742 6.1742 6.1969 6.1969 6.2187 6.2187 6.2437 6.2437 6.2617 6.2617 6.2729 6.2729 6.3058 6.3058 6.3155 6.3155 6.3202 6.3202 6.3283 6.3283 6.3392 6.3392 6.3661 6.3661 6.3867 6.3867 6.3988 6.3988 6.4022 6.4022 6.4111 6.4111 6.4182 6.4182 6.4274 6.4274 6.4468 6.4468 6.4543 6.4543 6.4879 6.4879 6.4957 6.4957 6.5012 6.5012 6.5107 6.5107 6.5179 6.5179 6.5202 6.5202 6.5343 6.5343 6.5375 6.5375 6.5553 6.5553 6.5586 6.5586 6.5649 6.5649 6.5667 6.5667 6.5825 6.5825 6.5933 6.5933 6.6070 6.6070 6.6356 6.6356 6.6463 6.6463 6.6530 6.6530 6.6706 6.6706 6.6750 6.6750 6.6951 6.6951 6.7029 6.7029 6.7294 6.7294 6.7348 6.7348 6.7751 6.7751 6.8075 6.8075 6.9471 6.9471 6.9748 6.9748 7.0123 7.0123 7.0974 7.0974 7.5274 7.5274 7.6927 7.6927 9.1535 9.1535 9.4712 9.4712 9.7862 9.7862 9.7945 9.7945 10.4501 10.4501 10.7299 10.7299 10.7429 10.7429 10.7859 10.7859 10.8189 10.8189 10.8536 10.8536 11.0655 11.0655 11.2840 11.2840 11.6821 11.6821 12.3022 12.3022 12.5022 12.5022 12.6067 12.6067 12.7104 12.7104 12.8754 12.8754 13.0969 13.0969 13.0996 13.0996 13.1370 13.1370 13.2350 13.2350 13.2516 13.2516 13.5072 13.5072 13.5407 13.5407 13.6075 13.6075 13.6136 13.6136 13.6998 13.6998 13.7376 13.7376 13.8219 13.8219 14.5551 14.5551 14.7518 14.7518 14.9181 14.9181 15.1067 15.1067 15.4341 15.4341 15.6004 15.6004 15.6718 15.6718 15.7395 15.7395 15.9101 15.9101 16.0057 16.0057 16.5491 16.5491 16.6082 16.6082 16.6403 16.6403 16.7623 16.7623 16.7787 16.7787 17.1004 17.1004 17.3700 17.3700 17.4655 17.4655 17.4815 17.4815 17.6073 17.6073 17.6393 17.6393 17.7992 17.7992 18.0001 18.0001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 14919 PWs) bands (ev): -48.5124 -48.5124 -48.5123 -48.5123 -48.4995 -48.4995 -48.4994 -48.4994 -48.4587 -48.4587 -48.4585 -48.4585 -48.4438 -48.4438 -48.4437 -48.4437 -22.8399 -22.8399 -22.8381 -22.8381 -22.8068 -22.8068 -22.7997 -22.7997 -22.7827 -22.7827 -22.7758 -22.7758 -22.7400 -22.7400 -22.7383 -22.7383 -15.2385 -15.2385 -15.2332 -15.2332 -15.2288 -15.2288 -15.1627 -15.1627 -15.1605 -15.1605 -15.1148 -15.1148 -15.0989 -15.0989 -15.0691 -15.0691 -15.0616 -15.0616 -15.0319 -15.0319 -15.0125 -15.0125 -14.9746 -14.9746 -14.9285 -14.9285 -14.9165 -14.9165 -14.9107 -14.9107 -14.8687 -14.8687 4.7003 4.7003 4.9463 4.9463 4.9636 4.9636 5.3283 5.3283 5.4205 5.4205 5.5593 5.5593 5.6269 5.6269 5.6284 5.6284 5.6449 5.6449 5.6671 5.6671 5.6748 5.6748 5.6898 5.6898 5.7023 5.7023 5.7144 5.7144 5.7412 5.7412 5.7459 5.7459 5.8047 5.8047 5.8150 5.8150 5.8230 5.8230 5.8295 5.8295 5.8338 5.8338 5.8523 5.8523 5.8642 5.8642 5.8963 5.8963 5.9014 5.9014 5.9042 5.9042 5.9147 5.9147 5.9397 5.9397 5.9565 5.9565 5.9662 5.9662 5.9816 5.9816 6.0072 6.0072 6.0141 6.0141 6.0669 6.0669 6.1265 6.1265 6.1462 6.1462 6.1551 6.1551 6.1843 6.1843 6.1968 6.1968 6.2236 6.2236 6.2436 6.2436 6.2651 6.2651 6.2885 6.2885 6.3183 6.3183 6.3244 6.3244 6.3270 6.3270 6.3381 6.3381 6.3424 6.3424 6.3746 6.3746 6.3874 6.3874 6.3976 6.3976 6.4142 6.4142 6.4231 6.4231 6.4407 6.4407 6.4550 6.4550 6.4655 6.4655 6.4763 6.4763 6.4856 6.4856 6.5006 6.5006 6.5099 6.5099 6.5173 6.5173 6.5378 6.5378 6.5390 6.5390 6.5434 6.5434 6.5511 6.5511 6.5551 6.5551 6.5630 6.5630 6.5796 6.5796 6.5970 6.5970 6.6132 6.6132 6.6245 6.6245 6.6375 6.6375 6.6480 6.6480 6.6541 6.6541 6.6584 6.6584 6.6749 6.6749 6.7193 6.7193 6.7375 6.7375 6.7814 6.7814 6.8216 6.8216 6.8368 6.8368 6.8675 6.8675 6.9276 6.9276 7.1514 7.1514 7.4281 7.4281 7.4790 7.4790 7.7416 7.7416 8.1881 8.1881 8.8852 8.8852 8.9512 8.9512 9.0702 9.0702 9.0913 9.0913 9.5362 9.5362 9.7253 9.7253 10.8389 10.8389 11.0098 11.0098 11.0450 11.0450 11.4818 11.4818 11.8896 11.8896 12.0669 12.0669 12.4483 12.4483 12.4545 12.4545 12.5254 12.5254 12.6230 12.6230 12.9229 12.9229 12.9478 12.9478 13.0627 13.0627 13.1240 13.1240 13.1836 13.1836 13.2258 13.2258 13.2763 13.2763 13.3386 13.3386 13.4023 13.4023 13.5416 13.5416 13.5763 13.5763 13.6268 13.6268 14.0010 14.0010 14.0430 14.0430 14.4789 14.4789 14.5462 14.5462 14.7759 14.7759 14.8832 14.8832 15.2246 15.2246 15.4214 15.4214 15.8311 15.8311 15.9533 15.9533 16.0284 16.0284 16.1059 16.1059 16.2997 16.2997 16.3535 16.3535 16.4813 16.4813 16.6681 16.6681 16.8126 16.8126 16.8553 16.8553 17.1350 17.1350 17.1835 17.1835 17.3225 17.3225 17.3899 17.3899 17.5845 17.5845 17.8917 17.8917 18.0812 18.0812 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9957 0.9957 0.8507 0.8507 0.0551 0.0551 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.1024 ( 14950 PWs) bands (ev): -48.5124 -48.5124 -48.5123 -48.5123 -48.4995 -48.4995 -48.4994 -48.4994 -48.4586 -48.4586 -48.4586 -48.4586 -48.4438 -48.4438 -48.4437 -48.4437 -22.8395 -22.8395 -22.8386 -22.8386 -22.8053 -22.8053 -22.8019 -22.8019 -22.7807 -22.7807 -22.7773 -22.7773 -22.7396 -22.7396 -22.7386 -22.7386 -15.2385 -15.2385 -15.2321 -15.2321 -15.2299 -15.2299 -15.1673 -15.1673 -15.1552 -15.1552 -15.1135 -15.1135 -15.1006 -15.1006 -15.0760 -15.0760 -15.0553 -15.0553 -15.0287 -15.0287 -15.0154 -15.0154 -14.9753 -14.9753 -14.9283 -14.9283 -14.9154 -14.9154 -14.9117 -14.9117 -14.8687 -14.8687 4.7329 4.7329 4.8241 4.8241 5.1004 5.1004 5.2400 5.2400 5.4836 5.4836 5.5435 5.5435 5.6237 5.6237 5.6295 5.6295 5.6483 5.6483 5.6663 5.6663 5.6697 5.6697 5.6843 5.6843 5.7006 5.7006 5.7153 5.7153 5.7468 5.7468 5.7671 5.7671 5.7831 5.7831 5.8012 5.8012 5.8179 5.8179 5.8252 5.8252 5.8412 5.8412 5.8528 5.8528 5.8722 5.8722 5.8899 5.8899 5.8967 5.8967 5.9026 5.9026 5.9252 5.9252 5.9427 5.9427 5.9558 5.9558 5.9745 5.9745 5.9869 5.9869 6.0065 6.0065 6.0248 6.0248 6.0685 6.0685 6.1268 6.1268 6.1363 6.1363 6.1540 6.1540 6.1794 6.1794 6.2012 6.2012 6.2149 6.2149 6.2347 6.2347 6.2683 6.2683 6.2836 6.2836 6.2924 6.2924 6.3152 6.3152 6.3297 6.3297 6.3440 6.3440 6.3544 6.3544 6.3670 6.3670 6.3784 6.3784 6.4043 6.4043 6.4114 6.4114 6.4335 6.4335 6.4438 6.4438 6.4631 6.4631 6.4742 6.4742 6.4773 6.4773 6.4847 6.4847 6.5038 6.5038 6.5128 6.5128 6.5188 6.5188 6.5295 6.5295 6.5354 6.5354 6.5415 6.5415 6.5598 6.5598 6.5660 6.5660 6.5744 6.5744 6.5821 6.5821 6.5948 6.5948 6.6090 6.6090 6.6225 6.6225 6.6348 6.6348 6.6403 6.6403 6.6474 6.6474 6.6696 6.6696 6.6835 6.6835 6.7074 6.7074 6.7330 6.7330 6.8043 6.8043 6.8254 6.8254 6.8514 6.8514 6.8964 6.8964 6.9162 6.9162 7.0223 7.0223 7.4879 7.4879 7.5240 7.5240 7.8161 7.8161 8.0466 8.0466 8.7767 8.7767 8.8729 8.8729 9.1031 9.1031 9.3734 9.3734 9.4848 9.4848 9.8598 9.8598 10.4664 10.4664 10.7766 10.7766 11.4691 11.4691 11.5520 11.5520 11.9004 11.9004 12.1433 12.1433 12.3736 12.3736 12.4310 12.4310 12.5620 12.5620 12.6806 12.6806 12.8380 12.8380 12.8574 12.8574 13.0952 13.0952 13.1366 13.1366 13.1892 13.1892 13.2355 13.2355 13.2926 13.2926 13.3140 13.3140 13.3902 13.3902 13.3987 13.3987 13.6089 13.6089 13.6850 13.6850 14.0107 14.0107 14.0671 14.0671 14.2983 14.2983 14.3732 14.3732 15.0424 15.0424 15.1147 15.1147 15.3723 15.3723 15.4564 15.4564 15.6920 15.6920 15.8680 15.8680 15.9719 15.9719 16.0984 16.0984 16.1731 16.1731 16.4065 16.4065 16.4345 16.4345 16.6348 16.6348 16.6881 16.6881 16.9621 16.9621 17.1473 17.1473 17.2460 17.2460 17.4694 17.4694 17.5182 17.5182 17.5873 17.5873 17.7775 17.7775 17.9927 17.9927 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9913 0.9913 0.6320 0.6320 0.2632 0.2632 0.0013 0.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.3000 ev ! total energy = -3374.80121633 Ry Harris-Foulkes estimate = -3374.80121634 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1098.60925107 Ry hartree contribution = 863.26874565 Ry xc contribution = -1087.52348981 Ry ewald contribution = -2051.93576190 Ry smearing contrib. (-TS) = -0.00145921 Ry convergence has been achieved in 12 iterations Writing output data file HfZn2.save init_run : 14.64s CPU 11.11s WALL ( 1 calls) electrons : 539.82s CPU 441.48s WALL ( 1 calls) Called by init_run: wfcinit : 12.55s CPU 9.83s WALL ( 1 calls) potinit : 0.26s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 437.99s CPU 386.70s WALL ( 13 calls) sum_band : 88.89s CPU 46.64s WALL ( 13 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 13 calls) v_h : 0.03s CPU 0.01s WALL ( 13 calls) v_xc : 0.34s CPU 0.18s WALL ( 13 calls) newd : 12.68s CPU 7.87s WALL ( 13 calls) mix_rho : 0.45s CPU 0.24s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.46s CPU 0.81s WALL ( 216 calls) cegterg : 415.23s CPU 374.68s WALL ( 104 calls) Called by sum_band: sum_band:bec : 12.46s CPU 6.32s WALL ( 104 calls) addusdens : 5.33s CPU 3.60s WALL ( 13 calls) Called by *egterg: h_psi : 176.09s CPU 132.86s WALL ( 524 calls) s_psi : 41.95s CPU 42.40s WALL ( 524 calls) g_psi : 0.39s CPU 0.42s WALL ( 412 calls) cdiaghg : 146.64s CPU 148.88s WALL ( 508 calls) cegterg:over : 21.48s CPU 21.45s WALL ( 412 calls) cegterg:upda : 14.64s CPU 14.95s WALL ( 412 calls) cegterg:last : 7.66s CPU 7.74s WALL ( 104 calls) cdiaghg:chol : 10.04s CPU 10.24s WALL ( 508 calls) cdiaghg:inve : 7.94s CPU 8.07s WALL ( 508 calls) cdiaghg:para : 17.77s CPU 17.85s WALL ( 1016 calls) Called by h_psi: h_psi:vloc : 120.28s CPU 76.44s WALL ( 524 calls) h_psi:vnl : 54.52s CPU 55.45s WALL ( 524 calls) add_vuspsi : 28.27s CPU 29.14s WALL ( 524 calls) General routines calbec : 55.43s CPU 41.16s WALL ( 628 calls) fft : 1.00s CPU 0.54s WALL ( 397 calls) ffts : 0.21s CPU 0.11s WALL ( 104 calls) fftw : 148.56s CPU 88.99s WALL ( 439664 calls) interpolate : 0.41s CPU 0.21s WALL ( 104 calls) Parallel routines fft_scatter : 50.10s CPU 35.78s WALL ( 440165 calls) PWSCF : 9m22.63s CPU 7m47.00s WALL This run was terminated on: 0:43:30 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=