Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:58:48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 68 49 13 2640 1614 235 Max 69 50 14 2645 1627 240 Sum 4939 3571 1003 190215 116647 17071 bravais-lattice index = 14 lattice parameter (alat) = 16.4312 a.u. unit-cell volume = 2594.4921 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 232.00 number of Kohn-Sham states= 278 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)= 16.431167 celldm(2)= 1.000000 celldm(3)= 0.675331 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 0.675331 ) 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 1.480756 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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) Sn 14.00 118.71000 Sn( 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 ) ( 0.3376653 ) 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 0.3701890), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7403781), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3701890), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7403781), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3701890), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7403781), 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: 190215 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 116647 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 404, 278) NL pseudopotentials 1.89 Mb ( 202, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2643) G-vector shells 0.01 Mb ( 1265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.85 Mb ( 404, 1112) Each subspace H/S matrix 0.52 Mb ( 185, 185) Each matrix 5.19 Mb ( 612, 2, 278) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 231.97312, renormalised to 232.00000 Starting wfc are 344 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 75.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 4.4 total cpu time spent up to now is 53.0 secs total energy = -2555.25331523 Ry Harris-Foulkes estimate = -2555.57826992 Ry estimated scf accuracy < 0.51144580 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 5.6 total cpu time spent up to now is 88.8 secs total energy = -2554.81476322 Ry Harris-Foulkes estimate = -2555.89043472 Ry estimated scf accuracy < 4.00878924 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 5.8 total cpu time spent up to now is 122.2 secs total energy = -2555.37769863 Ry Harris-Foulkes estimate = -2555.49309240 Ry estimated scf accuracy < 0.49048839 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.8 total cpu time spent up to now is 142.3 secs total energy = -2555.42427642 Ry Harris-Foulkes estimate = -2555.43915151 Ry estimated scf accuracy < 0.03590566 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 6.0 total cpu time spent up to now is 172.8 secs total energy = -2555.43242762 Ry Harris-Foulkes estimate = -2555.43327088 Ry estimated scf accuracy < 0.00259801 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 4.0 total cpu time spent up to now is 196.1 secs total energy = -2555.43281635 Ry Harris-Foulkes estimate = -2555.43295863 Ry estimated scf accuracy < 0.00028754 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 3.1 total cpu time spent up to now is 217.7 secs total energy = -2555.43287507 Ry Harris-Foulkes estimate = -2555.43287756 Ry estimated scf accuracy < 0.00000799 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 4.2 total cpu time spent up to now is 247.9 secs total energy = -2555.43287866 Ry Harris-Foulkes estimate = -2555.43287944 Ry estimated scf accuracy < 0.00000370 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.4 total cpu time spent up to now is 266.4 secs total energy = -2555.43287900 Ry Harris-Foulkes estimate = -2555.43287902 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 4.8 total cpu time spent up to now is 294.6 secs total energy = -2555.43287903 Ry Harris-Foulkes estimate = -2555.43287903 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-12, avg # of iterations = 2.8 total cpu time spent up to now is 314.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14581 PWs) bands (ev): -47.1223 -47.1223 -47.1207 -47.1207 -47.1207 -47.1207 -47.1190 -47.1190 -47.1190 -47.1190 -47.1184 -47.1184 -46.6766 -46.6766 -46.6766 -46.6766 -46.6231 -46.6231 -46.6231 -46.6231 -21.4635 -21.4635 -21.4601 -21.4601 -21.4592 -21.4592 -21.4511 -21.4511 -21.4509 -21.4509 -21.4405 -21.4405 -21.0623 -21.0623 -21.0619 -21.0619 -20.9269 -20.9269 -20.9242 -20.9242 -13.8166 -13.8166 -13.8132 -13.8132 -13.7968 -13.7968 -13.7911 -13.7911 -13.7898 -13.7898 -13.7894 -13.7894 -13.7573 -13.7573 -13.7433 -13.7433 -13.7302 -13.7302 -13.7276 -13.7276 -13.6910 -13.6910 -13.6804 -13.6804 -13.5763 -13.5763 -13.5694 -13.5694 -13.3730 -13.3730 -13.3586 -13.3586 -13.2512 -13.2512 -13.2480 -13.2480 -12.9401 -12.9401 -12.9389 -12.9389 -6.9546 -6.9546 -6.8418 -6.8418 -6.8069 -6.8069 -6.7821 -6.7821 -6.5738 -6.5738 -6.5688 -6.5688 -6.5683 -6.5683 -6.5517 -6.5517 -6.5494 -6.5494 -6.5461 -6.5461 -6.5369 -6.5369 -6.5348 -6.5348 -6.5329 -6.5329 -6.5322 -6.5322 -6.5240 -6.5240 -6.5233 -6.5233 -5.9567 -5.9567 -5.9056 -5.9056 -5.7698 -5.7698 -5.7495 -5.7495 -5.7325 -5.7325 -5.6916 -5.6916 -5.5536 -5.5536 -5.5517 -5.5517 -5.5510 -5.5510 -5.5386 -5.5386 -5.5352 -5.5352 -5.5350 -5.5350 -5.5126 -5.5126 -5.5119 -5.5119 -5.5113 -5.5113 -5.5092 -5.5092 -5.5075 -5.5075 -5.5046 -5.5046 -5.5041 -5.5041 -5.4999 -5.4999 -5.4978 -5.4978 -5.4880 -5.4880 -5.4872 -5.4872 -5.4872 -5.4872 4.2213 4.2213 6.2435 6.2435 6.6362 6.6362 6.6649 6.6649 7.5674 7.5674 7.5963 7.5963 7.9475 7.9475 8.5281 8.5281 9.3915 9.3915 10.2568 10.2568 10.2863 10.2863 10.4209 10.4209 10.5782 10.5782 11.6457 11.6457 11.7355 11.7355 11.8036 11.8036 11.9371 11.9371 12.1100 12.1100 12.2402 12.2402 12.4035 12.4035 12.4808 12.4808 12.5852 12.5852 12.5858 12.5858 12.7893 12.7893 13.4244 13.4244 13.4773 13.4773 13.5387 13.5387 13.7894 13.7894 13.8819 13.8819 13.9652 13.9652 14.0902 14.0902 14.1275 14.1275 14.3671 14.3671 14.3921 14.3921 14.3955 14.3955 14.4180 14.4180 14.4478 14.4478 15.3709 15.3709 15.6857 15.6857 15.8308 15.8308 16.7867 16.7867 17.0018 17.0018 17.0427 17.0427 17.0610 17.0610 17.1229 17.1229 17.2877 17.2877 17.3326 17.3326 17.3496 17.3496 17.4376 17.4376 17.4684 17.4684 17.6783 17.6783 17.7074 17.7074 17.7931 17.7931 17.8719 17.8719 17.8836 17.8836 17.8902 17.8902 17.9858 17.9858 18.0958 18.0958 18.1216 18.1216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3702 ( 14532 PWs) bands (ev): -47.1217 -47.1217 -47.1205 -47.1205 -47.1205 -47.1205 -47.1192 -47.1192 -47.1192 -47.1192 -47.1190 -47.1190 -46.6688 -46.6688 -46.6688 -46.6688 -46.6310 -46.6310 -46.6310 -46.6310 -21.4600 -21.4600 -21.4587 -21.4587 -21.4579 -21.4579 -21.4523 -21.4523 -21.4522 -21.4522 -21.4438 -21.4438 -21.0408 -21.0408 -21.0407 -21.0407 -20.9452 -20.9452 -20.9431 -20.9431 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4.5374 4.5374 6.4558 6.4558 6.8025 6.8025 6.8480 6.8480 6.8665 6.8665 7.6383 7.6383 7.6643 7.6643 7.9979 7.9979 9.6908 9.6908 9.7659 9.7659 9.7849 9.7849 11.0153 11.0153 11.0458 11.0458 11.1425 11.1425 11.8384 11.8384 12.1566 12.1566 12.2322 12.2322 12.3469 12.3469 12.3735 12.3735 12.4573 12.4573 12.5531 12.5531 12.7366 12.7366 12.7583 12.7583 12.9445 12.9445 13.0612 13.0612 13.8160 13.8160 13.8820 13.8820 13.8873 13.8873 13.9140 13.9140 14.0802 14.0802 14.1958 14.1958 14.2038 14.2038 14.2567 14.2567 14.4375 14.4375 14.5635 14.5635 14.5708 14.5708 14.7615 14.7615 14.8214 14.8214 15.6966 15.6966 15.9373 15.9373 16.7443 16.7443 16.7801 16.7801 16.8211 16.8211 16.9375 16.9375 16.9695 16.9695 17.1247 17.1247 17.2040 17.2040 17.2637 17.2637 17.2826 17.2826 17.4115 17.4115 17.5352 17.5352 17.5592 17.5592 17.5634 17.5634 17.6809 17.6809 17.8410 17.8410 18.0311 18.0311 18.1941 18.1941 18.2053 18.2053 18.2516 18.2516 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 0.9996 0.9996 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7404 ( 14604 PWs) bands (ev): -47.1204 -47.1204 -47.1204 -47.1204 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -46.6500 -46.6500 -46.6500 -46.6500 -46.6499 -46.6499 -46.6499 -46.6499 -21.4556 -21.4556 -21.4556 -21.4556 -21.4553 -21.4553 -21.4553 -21.4553 -21.4521 -21.4521 -21.4521 -21.4521 -20.9920 -20.9920 -20.9920 -20.9920 -20.9906 -20.9906 -20.9906 -20.9906 -13.8265 -13.8265 -13.8265 -13.8265 -13.7953 -13.7953 -13.7953 -13.7953 -13.7785 -13.7785 -13.7785 -13.7785 -13.7403 -13.7403 -13.7403 -13.7403 -13.7223 -13.7223 -13.7223 -13.7223 -13.6976 -13.6976 -13.6976 -13.6976 -13.3119 -13.3119 -13.3119 -13.3119 -13.3065 -13.3065 -13.3065 -13.3065 -13.2761 -13.2761 -13.2761 -13.2761 -13.2721 -13.2721 -13.2721 -13.2721 -6.8710 -6.8710 -6.8710 -6.8710 -6.7936 -6.7936 -6.7936 -6.7936 -6.5639 -6.5639 -6.5639 -6.5639 -6.5606 -6.5606 -6.5606 -6.5606 -6.5605 -6.5605 -6.5605 -6.5605 -6.5335 -6.5335 -6.5335 -6.5335 -6.5282 -6.5282 -6.5282 -6.5282 -6.5251 -6.5251 -6.5251 -6.5251 -5.8634 -5.8634 -5.8634 -5.8634 -5.8301 -5.8301 -5.8301 -5.8301 -5.7432 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16.9729 16.9729 16.9729 17.1680 17.1680 17.1680 17.1680 17.1897 17.1897 17.1897 17.1897 17.2804 17.2804 17.2804 17.2804 17.3216 17.3216 17.3216 17.3216 17.6231 17.6231 17.6231 17.6231 17.7319 17.7319 17.7319 17.7319 18.0002 18.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14568 PWs) bands (ev): -47.1222 -47.1222 -47.1208 -47.1208 -47.1207 -47.1207 -47.1190 -47.1190 -47.1190 -47.1190 -47.1184 -47.1184 -46.6766 -46.6766 -46.6766 -46.6766 -46.6231 -46.6231 -46.6231 -46.6231 -21.4635 -21.4635 -21.4600 -21.4600 -21.4595 -21.4595 -21.4516 -21.4516 -21.4506 -21.4506 -21.4398 -21.4398 -21.0622 -21.0622 -21.0619 -21.0619 -20.9264 -20.9264 -20.9248 -20.9248 -13.8183 -13.8183 -13.8121 -13.8121 -13.7979 -13.7979 -13.7947 -13.7947 -13.7923 -13.7923 -13.7872 -13.7872 -13.7610 -13.7610 -13.7481 -13.7481 -13.7209 -13.7209 -13.7201 -13.7201 -13.6897 -13.6897 -13.6811 -13.6811 -13.5748 -13.5748 -13.5708 -13.5708 -13.3709 -13.3709 -13.3633 -13.3633 -13.2506 -13.2506 -13.2487 -13.2487 -12.9399 -12.9399 -12.9392 -12.9392 -6.9547 -6.9547 -6.8428 -6.8428 -6.8072 -6.8072 -6.7812 -6.7812 -6.5726 -6.5726 -6.5698 -6.5698 -6.5688 -6.5688 -6.5517 -6.5517 -6.5492 -6.5492 -6.5461 -6.5461 -6.5365 -6.5365 -6.5351 -6.5351 -6.5330 -6.5330 -6.5314 -6.5314 -6.5253 -6.5253 -6.5225 -6.5225 -5.9568 -5.9568 -5.9059 -5.9059 -5.7689 -5.7689 -5.7488 -5.7488 -5.7324 -5.7324 -5.6916 -5.6916 -5.5539 -5.5539 -5.5525 -5.5525 -5.5517 -5.5517 -5.5373 -5.5373 -5.5356 -5.5356 -5.5331 -5.5331 -5.5120 -5.5120 -5.5112 -5.5112 -5.5096 -5.5096 -5.5087 -5.5087 -5.5073 -5.5073 -5.5060 -5.5060 -5.5045 -5.5045 -5.5022 -5.5022 -5.4994 -5.4994 -5.4874 -5.4874 -5.4873 -5.4873 -5.4863 -5.4863 4.4887 4.4887 5.6956 5.6956 6.4002 6.4002 6.4995 6.4995 7.7318 7.7318 7.9021 7.9021 8.1368 8.1368 8.5246 8.5246 9.7171 9.7171 9.8437 9.8437 10.6529 10.6529 10.6639 10.6639 10.7468 10.7468 11.2874 11.2874 11.3893 11.3893 11.8576 11.8576 12.0275 12.0275 12.1215 12.1215 12.3908 12.3908 12.4901 12.4901 12.5035 12.5035 12.6541 12.6541 12.7951 12.7951 12.8432 12.8432 13.2071 13.2071 13.3793 13.3793 13.5531 13.5531 13.5899 13.5899 13.8700 13.8700 13.9093 13.9093 13.9610 13.9610 14.0919 14.0919 14.3306 14.3306 14.3447 14.3447 14.4272 14.4272 14.5436 14.5436 14.7086 14.7086 15.3829 15.3829 15.6960 15.6960 15.9565 15.9565 16.3343 16.3343 16.4052 16.4052 16.6697 16.6697 16.7216 16.7216 17.0068 17.0068 17.1280 17.1280 17.2152 17.2152 17.3589 17.3589 17.4832 17.4832 17.5008 17.5008 17.5452 17.5452 17.6464 17.6464 17.7041 17.7041 17.8742 17.8742 17.9524 17.9524 18.1778 18.1778 18.2827 18.2827 18.3407 18.3407 18.4432 18.4432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3702 ( 14552 PWs) bands (ev): -47.1217 -47.1217 -47.1205 -47.1205 -47.1205 -47.1205 -47.1192 -47.1192 -47.1192 -47.1192 -47.1190 -47.1190 -46.6688 -46.6688 -46.6688 -46.6688 -46.6310 -46.6310 -46.6310 -46.6310 -21.4602 -21.4602 -21.4586 -21.4586 -21.4583 -21.4583 -21.4527 -21.4527 -21.4520 -21.4520 -21.4434 -21.4434 -21.0408 -21.0408 -21.0407 -21.0407 -20.9450 -20.9450 -20.9436 -20.9436 -13.8233 -13.8233 -13.8201 -13.8201 -13.7953 -13.7953 -13.7892 -13.7892 -13.7856 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7.7032 7.7692 7.7692 7.8745 7.8745 9.8086 9.8086 10.0267 10.0267 10.5295 10.5295 10.8487 10.8487 11.2633 11.2633 11.2832 11.2832 11.6909 11.6909 11.8570 11.8570 12.0126 12.0126 12.1455 12.1455 12.4658 12.4658 12.5514 12.5514 12.7181 12.7181 12.7914 12.7914 12.8684 12.8684 12.9949 12.9949 13.1659 13.1659 13.3361 13.3361 13.5038 13.5038 13.6792 13.6792 13.7479 13.7479 14.0261 14.0261 14.0513 14.0513 14.1896 14.1896 14.4132 14.4132 14.6356 14.6356 14.8426 14.8426 14.8698 14.8698 14.9895 14.9895 15.1399 15.1399 15.5795 15.5795 16.0434 16.0434 16.1423 16.1423 16.1949 16.1949 16.5745 16.5745 16.6458 16.6458 16.7351 16.7351 16.8987 16.8987 17.0475 17.0475 17.2556 17.2556 17.3260 17.3260 17.4545 17.4545 17.4776 17.4776 17.6722 17.6722 17.7751 17.7751 17.8124 17.8124 17.8865 17.8865 17.9511 17.9511 18.0768 18.0768 18.2018 18.2018 18.2196 18.2196 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 0.8559 0.8559 0.4454 0.4454 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 0.3849-0.7404 ( 14562 PWs) bands (ev): -47.1203 -47.1203 -47.1203 -47.1203 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -46.6499 -46.6499 -46.6499 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-5.5465 -5.5465 -5.5464 -5.5464 -5.5117 -5.5117 -5.5111 -5.5111 -5.5090 -5.5090 -5.5076 -5.5076 -5.5064 -5.5064 -5.5056 -5.5056 -5.4925 -5.4925 -5.4924 -5.4924 -5.4912 -5.4912 -5.4911 -5.4911 -5.4861 -5.4861 -5.4861 -5.4861 5.6491 5.6491 5.6492 5.6492 6.7488 6.7488 6.7500 6.7500 7.2241 7.2241 7.2273 7.2273 7.2607 7.2607 7.2653 7.2653 9.9708 9.9708 9.9753 9.9753 10.7069 10.7069 10.7176 10.7176 11.4104 11.4104 11.4198 11.4198 11.6612 11.6612 11.6703 11.6703 12.1797 12.1797 12.2201 12.2201 12.5571 12.5571 12.6359 12.6359 12.7630 12.7630 12.8248 12.8248 13.0354 13.0354 13.0696 13.0696 13.4852 13.4852 13.4878 13.4878 13.6000 13.6000 13.6418 13.6418 14.0502 14.0502 14.0856 14.0856 14.4368 14.4368 14.4534 14.4534 14.6311 14.6311 14.6516 14.6516 14.7717 14.7717 14.7952 14.7952 15.3772 15.3772 15.4188 15.4188 15.9754 15.9754 15.9801 15.9801 16.1437 16.1437 16.1942 16.1942 16.4604 16.4604 16.4834 16.4834 16.6556 16.6556 16.6638 16.6638 16.8936 16.8936 16.9243 16.9243 17.0658 17.0658 17.1197 17.1197 17.1691 17.1691 17.1923 17.1923 17.6029 17.6029 17.6444 17.6444 17.6892 17.6892 17.6948 17.6948 17.8811 17.8811 17.9612 17.9612 18.1343 18.1343 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 0.9991 0.9991 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14598 PWs) bands (ev): -47.1222 -47.1222 -47.1208 -47.1208 -47.1208 -47.1208 -47.1190 -47.1190 -47.1190 -47.1190 -47.1184 -47.1184 -46.6766 -46.6766 -46.6766 -46.6766 -46.6231 -46.6231 -46.6231 -46.6231 -21.4637 -21.4637 -21.4601 -21.4601 -21.4599 -21.4599 -21.4517 -21.4517 -21.4506 -21.4506 -21.4394 -21.4394 -21.0621 -21.0621 -21.0621 -21.0621 -20.9256 -20.9256 -20.9256 -20.9256 -13.8188 -13.8188 -13.8116 -13.8116 -13.7980 -13.7980 -13.7971 -13.7971 -13.7946 -13.7946 -13.7858 -13.7858 -13.7617 -13.7617 -13.7506 -13.7506 -13.7185 -13.7185 -13.7151 -13.7151 -13.6891 -13.6891 -13.6818 -13.6818 -13.5731 -13.5731 -13.5726 -13.5726 -13.3679 -13.3679 -13.3676 -13.3676 -13.2499 -13.2499 -13.2498 -13.2498 -12.9397 -12.9397 -12.9396 -12.9396 -6.9548 -6.9548 -6.8433 -6.8433 -6.8074 -6.8074 -6.7808 -6.7808 -6.5719 -6.5719 -6.5701 -6.5701 -6.5692 -6.5692 -6.5528 -6.5528 -6.5471 -6.5471 -6.5470 -6.5470 -6.5386 -6.5386 -6.5345 -6.5345 -6.5323 -6.5323 -6.5276 -6.5276 -6.5274 -6.5274 -6.5235 -6.5235 -5.9568 -5.9568 -5.9061 -5.9061 -5.7685 -5.7685 -5.7485 -5.7485 -5.7324 -5.7324 -5.6917 -5.6917 -5.5540 -5.5540 -5.5529 -5.5529 -5.5521 -5.5521 -5.5373 -5.5373 -5.5351 -5.5351 -5.5323 -5.5323 -5.5134 -5.5134 -5.5099 -5.5099 -5.5085 -5.5085 -5.5079 -5.5079 -5.5072 -5.5072 -5.5063 -5.5063 -5.5035 -5.5035 -5.5027 -5.5027 -5.5022 -5.5022 -5.4885 -5.4885 -5.4863 -5.4863 -5.4859 -5.4859 4.7057 4.7057 5.6728 5.6728 5.6859 5.6859 6.7870 6.7870 7.8552 7.8552 8.0836 8.0836 8.1010 8.1010 8.5237 8.5237 9.5794 9.5794 10.1851 10.1851 10.2087 10.2087 10.9833 10.9833 11.0140 11.0140 11.1527 11.1527 11.2412 11.2412 11.8373 11.8373 11.8800 11.8800 12.4496 12.4496 12.4879 12.4879 12.5697 12.5697 12.6919 12.6919 12.7372 12.7372 12.8122 12.8122 12.8612 12.8612 13.0996 13.0996 13.1153 13.1153 13.1634 13.1634 13.3068 13.3068 13.9291 13.9291 13.9821 13.9821 14.0992 14.0992 14.2066 14.2066 14.2202 14.2202 14.2801 14.2801 14.3186 14.3186 15.1717 15.1717 15.2336 15.2336 15.2422 15.2422 15.3828 15.3828 15.7503 15.7503 15.8087 15.8087 16.2629 16.2629 16.7489 16.7489 16.8729 16.8729 16.9437 16.9437 17.0085 17.0085 17.1179 17.1179 17.1671 17.1671 17.2370 17.2370 17.3069 17.3069 17.3342 17.3342 17.4683 17.4683 17.5844 17.5844 18.1582 18.1582 18.2550 18.2550 18.2855 18.2855 18.2916 18.2916 18.4251 18.4251 18.6267 18.6268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3702 ( 14553 PWs) bands (ev): -47.1216 -47.1216 -47.1205 -47.1205 -47.1205 -47.1205 -47.1192 -47.1192 -47.1192 -47.1192 -47.1190 -47.1190 -46.6688 -46.6688 -46.6688 -46.6688 -46.6310 -46.6310 -46.6310 -46.6310 -21.4601 -21.4601 -21.4586 -21.4586 -21.4585 -21.4585 -21.4529 -21.4529 -21.4520 -21.4520 -21.4431 -21.4431 -21.0408 -21.0408 -21.0408 -21.0408 -20.9443 -20.9443 -20.9443 -20.9443 -13.8236 -13.8236 -13.8196 -13.8196 -13.7949 -13.7949 -13.7889 -13.7889 -13.7863 -13.7863 -13.7833 -13.7833 -13.7648 -13.7648 -13.7311 -13.7311 -13.7238 -13.7238 -13.7111 -13.7111 -13.7092 -13.7092 -13.6848 -13.6848 -13.4891 -13.4891 -13.4885 -13.4885 -13.3516 -13.3516 -13.3497 -13.3497 -13.2680 -13.2680 -13.2666 -13.2666 -13.0413 -13.0413 -13.0412 -13.0412 -6.9243 -6.9243 -6.8464 -6.8464 -6.8029 -6.8029 -6.7840 -6.7840 -6.5697 -6.5697 -6.5684 -6.5684 -6.5672 -6.5672 -6.5561 -6.5561 -6.5526 -6.5526 -6.5514 -6.5514 -6.5353 -6.5353 -6.5331 -6.5331 -6.5303 -6.5303 -6.5281 -6.5281 -6.5270 -6.5270 -6.5244 -6.5244 -5.9358 -5.9358 -5.8844 -5.8844 -5.7788 -5.7788 -5.7730 -5.7730 -5.7360 -5.7360 -5.7297 -5.7297 -5.5537 -5.5537 -5.5536 -5.5536 -5.5516 -5.5516 -5.5410 -5.5410 -5.5398 -5.5398 -5.5371 -5.5371 -5.5133 -5.5133 -5.5122 -5.5122 -5.5090 -5.5090 -5.5089 -5.5089 -5.5066 -5.5066 -5.5050 -5.5050 -5.4990 -5.4990 -5.4983 -5.4983 -5.4933 -5.4933 -5.4885 -5.4885 -5.4884 -5.4884 -5.4843 -5.4843 4.9833 4.9833 5.9636 5.9636 5.9764 5.9764 6.9571 6.9571 7.0626 7.0626 7.7058 7.7058 7.7182 7.7182 7.8836 7.8836 10.0304 10.0304 10.0639 10.0639 10.8602 10.8602 10.8961 10.8961 10.9695 10.9695 11.3810 11.3810 11.7824 11.7824 11.8123 11.8123 12.1238 12.1238 12.1591 12.1591 12.4337 12.4337 12.5148 12.5148 12.5551 12.5551 12.6634 12.6634 12.9616 12.9616 13.1327 13.1327 13.1633 13.1633 13.2303 13.2303 13.4257 13.4257 13.4715 13.4715 13.7477 13.7477 13.7553 13.7553 14.1967 14.1967 14.3578 14.3578 14.6580 14.6580 14.6997 14.6997 14.6998 14.6998 14.8427 14.8427 14.9218 14.9218 15.4817 15.4817 15.6843 15.6843 15.9419 15.9419 16.1352 16.1352 16.1394 16.1394 16.2769 16.2769 16.5282 16.5282 16.5649 16.5649 16.6210 16.6210 17.0942 17.0942 17.1507 17.1507 17.1795 17.1795 17.2845 17.2845 17.3772 17.3772 17.5744 17.5744 17.6148 17.6148 17.8342 17.8342 17.9272 17.9272 18.0044 18.0044 18.0956 18.0956 18.1545 18.1545 18.4635 18.4635 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 0.8555 0.8555 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7404 ( 14586 PWs) bands (ev): -47.1203 -47.1203 -47.1203 -47.1203 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -47.1199 -46.6499 -46.6499 -46.6499 -46.6499 -46.6499 -46.6499 -46.6499 -46.6499 -21.4559 -21.4559 -21.4559 -21.4559 -21.4554 -21.4554 -21.4554 -21.4554 -21.4517 -21.4517 -21.4517 -21.4517 -20.9913 -20.9913 -20.9913 -20.9913 -20.9913 -20.9913 -20.9913 -20.9913 -13.8257 -13.8257 -13.8257 -13.8257 -13.7894 -13.7894 -13.7894 -13.7894 -13.7815 -13.7815 -13.7815 -13.7815 -13.7436 -13.7436 -13.7436 -13.7436 -13.7171 -13.7171 -13.7171 -13.7171 -13.7036 -13.7036 -13.7036 -13.7036 -13.3114 -13.3114 -13.3114 -13.3114 -13.3082 -13.3082 -13.3082 -13.3082 -13.2736 -13.2736 -13.2736 -13.2736 -13.2730 -13.2730 -13.2730 -13.2730 -6.8713 -6.8713 -6.8713 -6.8713 -6.7928 -6.7928 -6.7928 -6.7928 -6.5634 -6.5634 -6.5634 -6.5634 -6.5622 -6.5622 -6.5622 -6.5622 -6.5603 -6.5603 -6.5603 -6.5603 -6.5302 -6.5302 -6.5302 -6.5302 -6.5295 -6.5295 -6.5295 -6.5295 -6.5270 -6.5270 -6.5270 -6.5270 -5.8631 -5.8631 -5.8631 -5.8631 -5.8301 -5.8301 -5.8301 -5.8301 -5.7428 -5.7428 -5.7428 -5.7428 -5.5498 -5.5498 -5.5498 -5.5498 -5.5480 -5.5480 -5.5480 -5.5480 -5.5478 -5.5478 -5.5478 -5.5478 -5.5100 -5.5100 -5.5100 -5.5100 -5.5094 -5.5094 -5.5094 -5.5094 -5.5060 -5.5060 -5.5060 -5.5060 -5.4924 -5.4924 -5.4924 -5.4924 -5.4915 -5.4915 -5.4915 -5.4915 -5.4857 -5.4857 -5.4857 -5.4857 5.7957 5.7957 5.7957 5.7957 6.7550 6.7550 6.7550 6.7550 6.7668 6.7668 6.7668 6.7668 7.4058 7.4058 7.4058 7.4058 10.5071 10.5071 10.5071 10.5071 10.5312 10.5312 10.5312 10.5312 11.4729 11.4729 11.4729 11.4729 11.9648 11.9648 11.9648 11.9648 11.9949 11.9949 11.9949 11.9949 12.6438 12.6438 12.6438 12.6438 12.6784 12.6784 12.6784 12.6784 12.8061 12.8061 12.8061 12.8061 13.0422 13.0422 13.0422 13.0422 14.0124 14.0124 14.0124 14.0124 14.0202 14.0202 14.0202 14.0202 14.6950 14.6950 14.6950 14.6950 14.7526 14.7526 14.7526 14.7526 14.7771 14.7771 14.7771 14.7771 14.9633 14.9633 14.9633 14.9633 16.2608 16.2608 16.2608 16.2608 16.3677 16.3677 16.3677 16.3677 16.4021 16.4021 16.4021 16.4021 16.5111 16.5111 16.5111 16.5111 16.7113 16.7113 16.7113 16.7113 16.7851 16.7851 16.7851 16.7851 17.2047 17.2047 17.2047 17.2047 17.2746 17.2746 17.2746 17.2746 18.0933 18.0933 18.0933 18.0933 18.1043 18.1043 18.1043 18.1043 18.4201 18.4201 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 0.9998 0.9998 0.9998 0.9998 0.9986 0.9986 0.9986 0.9986 0.0008 0.0008 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 the Fermi energy is 14.8669 ev ! total energy = -2555.43287903 Ry Harris-Foulkes estimate = -2555.43287903 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -517.59280501 Ry hartree contribution = 403.66261381 Ry xc contribution = -801.74960042 Ry ewald contribution = -1639.75220791 Ry smearing contrib. (-TS) = -0.00087950 Ry convergence has been achieved in 11 iterations Writing output data file Hf5Sn4.save init_run : 8.00s CPU 8.12s WALL ( 1 calls) electrons : 301.96s CPU 303.56s WALL ( 1 calls) Called by init_run: wfcinit : 7.39s CPU 7.46s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 268.24s CPU 269.59s WALL ( 12 calls) sum_band : 31.02s CPU 31.22s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 2.59s CPU 2.63s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.23s WALL ( 225 calls) cegterg : 263.81s CPU 265.15s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.84s CPU 2.82s WALL ( 108 calls) addusdens : 0.92s CPU 0.93s WALL ( 12 calls) Called by *egterg: h_psi : 141.95s CPU 143.16s WALL ( 549 calls) s_psi : 17.08s CPU 17.04s WALL ( 549 calls) g_psi : 0.13s CPU 0.12s WALL ( 432 calls) cdiaghg : 86.55s CPU 86.73s WALL ( 531 calls) cegterg:over : 10.50s CPU 10.58s WALL ( 432 calls) cegterg:upda : 6.50s CPU 6.49s WALL ( 432 calls) cegterg:last : 2.92s CPU 2.92s WALL ( 108 calls) cdiaghg:chol : 4.01s CPU 3.99s WALL ( 531 calls) cdiaghg:inve : 3.63s CPU 3.70s WALL ( 531 calls) cdiaghg:para : 7.39s CPU 7.43s WALL ( 1062 calls) Called by h_psi: h_psi:vloc : 115.26s CPU 116.38s WALL ( 549 calls) h_psi:vnl : 26.36s CPU 26.41s WALL ( 549 calls) add_vuspsi : 13.35s CPU 13.36s WALL ( 549 calls) General routines calbec : 17.92s CPU 17.97s WALL ( 657 calls) fft : 0.33s CPU 0.33s WALL ( 366 calls) ffts : 0.07s CPU 0.08s WALL ( 96 calls) fftw : 133.37s CPU 134.53s WALL ( 375632 calls) interpolate : 0.16s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 94.32s CPU 94.91s WALL ( 376094 calls) PWSCF : 5m21.90s CPU 5m29.12s WALL This run was terminated on: 23: 4:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=