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 63 45 12 2391 1456 214 Max 64 46 13 2394 1476 219 Sum 4591 3307 925 172275 105557 15625 bravais-lattice index = 14 lattice parameter (alat) = 15.8283 a.u. unit-cell volume = 2352.2600 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 204.00 number of Kohn-Sham states= 244 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)= 15.828345 celldm(2)= 1.000000 celldm(3)= 0.684933 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 0.684933 ) 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 1.459997 ) 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 ) ( -0.3424666 ) 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 ) ( 0.3424666 ) 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 ) ( -0.3424666 ) 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 ) ( -0.3424666 ) 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 ) ( 0.3424666 ) 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 ) ( 0.3424666 ) 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 ) ( 0.3424666 ) 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 ) ( -0.3424666 ) 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 ) ( 0.3424666 ) 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 ) ( 0.3424666 ) 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 ) ( -0.3424666 ) 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 ) ( -0.3424666 ) 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 0.3649991), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7299983), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3649991), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7299983), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3649991), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7299983), 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: 172275 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 105557 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 376, 244) NL pseudopotentials 1.56 Mb ( 188, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2394) G-vector shells 0.01 Mb ( 1101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.60 Mb ( 376, 976) Each subspace H/S matrix 0.40 Mb ( 162, 162) Each matrix 4.05 Mb ( 544, 2, 244) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 203.97531, renormalised to 204.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 2.3 total cpu time spent up to now is 29.9 secs total energy = -2229.10411710 Ry Harris-Foulkes estimate = -2229.76127277 Ry estimated scf accuracy < 0.90077628 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 6.4 total cpu time spent up to now is 52.5 secs total energy = -2227.90456287 Ry Harris-Foulkes estimate = -2231.44059904 Ry estimated scf accuracy < 16.90206137 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 5.7 total cpu time spent up to now is 72.5 secs total energy = -2229.53618128 Ry Harris-Foulkes estimate = -2229.59898111 Ry estimated scf accuracy < 0.30085180 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.2 total cpu time spent up to now is 83.6 secs total energy = -2229.55907704 Ry Harris-Foulkes estimate = -2229.56541918 Ry estimated scf accuracy < 0.02013071 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-06, avg # of iterations = 5.0 total cpu time spent up to now is 100.0 secs total energy = -2229.56268369 Ry Harris-Foulkes estimate = -2229.56299764 Ry estimated scf accuracy < 0.00083354 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 3.9 total cpu time spent up to now is 114.2 secs total energy = -2229.56286087 Ry Harris-Foulkes estimate = -2229.56290110 Ry estimated scf accuracy < 0.00008824 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.1 total cpu time spent up to now is 127.3 secs total energy = -2229.56287765 Ry Harris-Foulkes estimate = -2229.56287929 Ry estimated scf accuracy < 0.00000306 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 4.0 total cpu time spent up to now is 144.0 secs total energy = -2229.56287896 Ry Harris-Foulkes estimate = -2229.56287912 Ry estimated scf accuracy < 0.00000044 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 158.0 secs total energy = -2229.56287905 Ry Harris-Foulkes estimate = -2229.56287906 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 3.7 total cpu time spent up to now is 172.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13157 PWs) bands (ev): -47.5206 -47.5206 -47.5140 -47.5140 -47.5140 -47.5140 -47.5106 -47.5106 -47.5090 -47.5090 -47.5090 -47.5090 -46.8003 -46.8003 -46.8002 -46.8002 -46.7291 -46.7291 -46.7291 -46.7291 -21.8356 -21.8356 -21.8348 -21.8348 -21.8286 -21.8286 -21.8142 -21.8142 -21.8118 -21.8118 -21.7829 -21.7829 -21.2189 -21.2189 -21.2188 -21.2188 -21.0551 -21.0551 -21.0525 -21.0525 -14.1811 -14.1811 -14.1492 -14.1492 -14.1455 -14.1455 -14.1384 -14.1384 -14.1194 -14.1194 -14.1094 -14.1094 -14.1042 -14.1042 -14.0827 -14.0827 -14.0359 -14.0359 -14.0344 -14.0344 -14.0113 -14.0113 -13.9943 -13.9943 -13.7868 -13.7868 -13.7825 -13.7825 -13.5819 -13.5819 -13.5678 -13.5678 -13.4234 -13.4234 -13.4231 -13.4231 -13.0055 -13.0055 -13.0034 -13.0034 -6.8623 -6.8623 -6.8543 -6.8543 -6.8492 -6.8492 -6.8445 -6.8445 -6.8373 -6.8373 -6.8359 -6.8359 -6.8340 -6.8340 -6.8333 -6.8333 -6.8312 -6.8312 -6.8260 -6.8260 -6.8222 -6.8222 -6.8179 -6.8179 -5.8417 -5.8417 -5.8402 -5.8402 -5.8399 -5.8399 -5.8378 -5.8378 -5.8297 -5.8297 -5.8271 -5.8271 -5.8192 -5.8192 -5.8134 -5.8134 -5.8113 -5.8113 -5.8023 -5.8023 -5.7984 -5.7984 -5.7976 -5.7976 -5.7971 -5.7971 -5.7969 -5.7969 -5.7959 -5.7959 -5.7878 -5.7878 -5.7857 -5.7857 -5.7844 -5.7844 4.4467 4.4467 6.4212 6.4212 6.4493 6.4493 7.1431 7.1431 7.1572 7.1572 7.6233 7.6233 9.0552 9.0552 10.1950 10.1950 10.3305 10.3305 10.6547 10.6547 10.6952 10.6952 11.1597 11.1597 11.2057 11.2057 11.6118 11.6118 11.7268 11.7268 12.0684 12.0684 12.2388 12.2388 12.8619 12.8619 12.8706 12.8706 12.9160 12.9160 13.0765 13.0765 13.2152 13.2152 13.2956 13.2956 13.3066 13.3066 13.3695 13.3695 13.3758 13.3758 13.4574 13.4574 13.4857 13.4857 13.6757 13.6757 14.1138 14.1138 14.2186 14.2186 14.2410 14.2410 14.5275 14.5275 14.9654 14.9654 14.9750 14.9750 15.1607 15.1607 15.3405 15.3405 15.3448 15.3448 15.9185 15.9185 16.0955 16.0955 16.2784 16.2784 16.9316 16.9316 17.1634 17.1634 17.1863 17.1863 17.2389 17.2389 17.5979 17.5979 17.6972 17.6973 17.7948 17.7948 17.8321 17.8321 17.9047 17.9047 17.9362 17.9362 18.2290 18.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3650 ( 13206 PWs) bands (ev): -47.5192 -47.5192 -47.5133 -47.5133 -47.5133 -47.5133 -47.5121 -47.5121 -47.5098 -47.5098 -47.5097 -47.5097 -46.7899 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-5.7965 -5.7918 -5.7918 -5.7893 -5.7893 -5.7871 -5.7871 -5.7870 -5.7870 -5.7838 -5.7838 4.7769 4.7769 6.6020 6.6020 6.6293 6.6293 6.8815 6.8815 7.2042 7.2042 7.2146 7.2146 9.4767 9.4767 9.9903 9.9903 10.0485 10.0485 10.6948 10.6948 10.7452 10.7452 10.8062 10.8062 10.8726 10.8726 11.9863 11.9863 12.1819 12.1819 12.3320 12.3320 12.3938 12.3938 12.4277 12.4277 12.6713 12.6713 12.6878 12.6878 12.8594 12.8594 12.8865 12.8865 13.0164 13.0164 13.1924 13.1924 13.4222 13.4222 13.5709 13.5709 13.6208 13.6208 13.8083 13.8083 14.0662 14.0662 14.1283 14.1283 14.5584 14.5584 14.5755 14.5755 14.6809 14.6809 15.0321 15.0321 15.1413 15.1413 15.1801 15.1801 15.3412 15.3412 15.4020 15.4020 16.2000 16.2000 16.3067 16.3067 16.9307 16.9307 16.9429 16.9429 17.0296 17.0296 17.1327 17.1327 17.1491 17.1491 17.5139 17.5139 17.5947 17.5947 17.6524 17.6524 17.7007 17.7007 17.7677 17.7677 17.8318 17.8318 17.8345 17.8345 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 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7300 ( 13296 PWs) bands (ev): -47.5156 -47.5156 -47.5156 -47.5156 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -21.8253 -21.8253 -21.8253 -21.8253 -21.8236 -21.8236 -21.8236 -21.8236 -21.8062 -21.8062 -21.8062 -21.8062 -21.1334 -21.1334 -21.1334 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10.0529 10.0529 10.0529 10.0529 10.5704 10.5704 10.5704 10.5704 11.5403 11.5403 11.5403 11.5403 11.9838 11.9838 11.9838 11.9838 12.4466 12.4466 12.4466 12.4466 12.5794 12.5794 12.5794 12.5794 13.0818 13.0818 13.0818 13.0818 13.0881 13.0881 13.0881 13.0881 13.6550 13.6550 13.6550 13.6550 13.8308 13.8308 13.8308 13.8308 13.9062 13.9062 13.9062 13.9062 15.2204 15.2204 15.2204 15.2204 15.2485 15.2485 15.2485 15.2485 15.2841 15.2841 15.2841 15.2841 15.4884 15.4884 15.4884 15.4884 16.7835 16.7835 16.7835 16.7835 16.8212 16.8212 16.8212 16.8212 17.1338 17.1338 17.1338 17.1338 17.1996 17.1996 17.1996 17.1996 17.2576 17.2576 17.2576 17.2576 17.3406 17.3406 17.3406 17.3406 17.6584 17.6584 17.6584 17.6584 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 13208 PWs) bands (ev): -47.5206 -47.5206 -47.5140 -47.5140 -47.5140 -47.5140 -47.5106 -47.5106 -47.5090 -47.5090 -47.5090 -47.5090 -46.8003 -46.8003 -46.8002 -46.8002 -46.7291 -46.7291 -46.7291 -46.7291 -21.8357 -21.8357 -21.8353 -21.8353 -21.8288 -21.8288 -21.8140 -21.8140 -21.8121 -21.8121 -21.7826 -21.7826 -21.2192 -21.2192 -21.2190 -21.2190 -21.0545 -21.0545 -21.0531 -21.0531 -14.1836 -14.1836 -14.1517 -14.1517 -14.1434 -14.1434 -14.1408 -14.1408 -14.1209 -14.1209 -14.1111 -14.1111 -14.1018 -14.1018 -14.0809 -14.0809 -14.0349 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12.9967 13.0492 13.0492 13.0748 13.0748 13.2049 13.2049 13.3906 13.3906 13.4276 13.4276 13.5527 13.5527 13.8378 13.8378 13.8700 13.8700 13.9121 13.9121 14.0598 14.0598 14.4596 14.4596 14.6816 14.6816 14.9601 14.9601 15.1003 15.1003 15.2237 15.2237 15.4129 15.4129 15.7305 15.7305 15.9350 15.9350 16.0400 16.0400 16.3822 16.3822 16.8291 16.8291 16.9380 16.9380 17.0146 17.0146 17.1181 17.1181 17.1785 17.1785 17.3741 17.3741 17.5502 17.5502 17.8523 17.8523 17.9436 17.9436 17.9998 17.9999 18.0904 18.0904 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3650 ( 13225 PWs) bands (ev): -47.5191 -47.5191 -47.5133 -47.5133 -47.5133 -47.5133 -47.5121 -47.5121 -47.5098 -47.5098 -47.5098 -47.5098 -46.7899 -46.7899 -46.7899 -46.7899 -46.7396 -46.7396 -46.7396 -46.7396 -21.8326 -21.8326 -21.8319 -21.8319 -21.8222 -21.8222 -21.8172 -21.8172 -21.8155 -21.8155 -21.7895 -21.7895 -21.1929 -21.1929 -21.1928 -21.1928 -21.0767 -21.0767 -21.0754 -21.0754 -14.1743 -14.1743 -14.1616 -14.1616 -14.1602 -14.1602 -14.1377 -14.1377 -14.1131 -14.1131 -14.0995 -14.0995 -14.0897 -14.0897 -14.0729 -14.0729 -14.0403 -14.0403 -14.0287 -14.0287 -14.0179 -14.0179 -14.0084 -14.0084 -13.6831 -13.6831 -13.6809 -13.6809 -13.5578 -13.5578 -13.5516 -13.5516 -13.4475 -13.4475 -13.4456 -13.4456 -13.1318 -13.1318 -13.1315 -13.1315 -6.8568 -6.8568 -6.8530 -6.8530 -6.8522 -6.8522 -6.8448 -6.8448 -6.8407 -6.8407 -6.8389 -6.8389 -6.8344 -6.8344 -6.8335 -6.8335 -6.8305 -6.8305 -6.8258 -6.8258 -6.8206 -6.8206 -6.8179 -6.8179 -5.8422 -5.8422 -5.8402 -5.8402 -5.8373 -5.8373 -5.8323 -5.8323 -5.8309 -5.8309 -5.8260 -5.8260 -5.8194 -5.8194 -5.8159 -5.8159 -5.8131 -5.8131 -5.8089 -5.8089 -5.8056 -5.8056 -5.8009 -5.8009 -5.7951 -5.7951 -5.7923 -5.7923 -5.7894 -5.7894 -5.7878 -5.7878 -5.7862 -5.7862 -5.7833 -5.7833 5.1218 5.1218 6.0458 6.0458 6.4266 6.4266 7.0546 7.0546 7.0611 7.0611 7.3016 7.3016 9.4801 9.4801 9.9226 9.9226 10.1194 10.1194 10.4578 10.4578 10.9414 10.9414 11.2624 11.2624 11.5702 11.5702 11.7070 11.7070 12.0111 12.0111 12.1155 12.1155 12.2551 12.2551 12.5379 12.5379 12.6018 12.6018 12.7947 12.7947 12.8393 12.8393 13.0063 13.0063 13.1705 13.1705 13.2320 13.2320 13.3726 13.3726 13.4717 13.4717 13.6552 13.6552 13.9100 13.9100 14.2406 14.2406 14.3880 14.3880 14.5335 14.5335 14.6415 14.6415 14.7450 14.7450 14.9549 14.9549 15.0712 15.0712 15.1830 15.1830 15.4057 15.4057 15.6896 15.6896 15.8374 15.8374 16.1682 16.1682 16.4512 16.4512 16.4991 16.4991 16.6847 16.6847 16.9480 16.9480 17.1530 17.1530 17.2247 17.2247 17.3045 17.3045 17.4418 17.4418 17.5376 17.5376 17.6622 17.6622 17.7745 17.7745 18.0968 18.0968 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 0.9991 0.9991 0.3684 0.3684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7300 ( 13226 PWs) bands (ev): -47.5156 -47.5156 -47.5156 -47.5156 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -21.8251 -21.8251 -21.8250 -21.8250 -21.8238 -21.8238 -21.8237 -21.8237 -21.8059 -21.8059 -21.8059 -21.8059 -21.1330 -21.1330 -21.1329 -21.1329 -21.1320 -21.1320 -21.1320 -21.1320 -14.1769 -14.1769 -14.1769 -14.1769 -14.1306 -14.1306 -14.1305 -14.1305 -14.1176 -14.1176 -14.1175 -14.1175 -14.0666 -14.0666 -14.0666 -14.0666 -14.0357 -14.0357 -14.0357 -14.0357 -14.0248 -14.0248 -14.0247 -14.0247 -13.5036 -13.5036 -13.5036 -13.5036 -13.4990 -13.4990 -13.4990 -13.4990 -13.4202 -13.4202 -13.4201 -13.4201 -13.4179 -13.4179 -13.4178 -13.4178 -6.8529 -6.8529 -6.8527 -6.8527 -6.8490 -6.8490 -6.8480 -6.8480 -6.8455 -6.8455 -6.8446 -6.8446 -6.8332 -6.8332 -6.8320 -6.8320 -6.8275 -6.8275 -6.8254 -6.8254 -6.8204 -6.8204 -6.8194 -6.8194 -5.8381 -5.8381 -5.8374 -5.8374 -5.8356 -5.8356 -5.8351 -5.8351 -5.8316 -5.8316 -5.8315 -5.8315 -5.8195 -5.8195 -5.8190 -5.8190 -5.8133 -5.8133 -5.8131 -5.8131 -5.8045 -5.8045 -5.8043 -5.8043 -5.7920 -5.7920 -5.7914 -5.7914 -5.7888 -5.7888 -5.7881 -5.7881 -5.7824 -5.7824 -5.7821 -5.7821 5.9765 5.9765 5.9765 5.9765 6.6721 6.6721 6.6761 6.6761 6.9013 6.9013 6.9066 6.9066 9.6846 9.6846 9.7047 9.7047 10.0152 10.0152 10.0309 10.0309 11.1957 11.1957 11.2052 11.2052 11.5020 11.5020 11.5235 11.5235 12.0048 12.0048 12.0179 12.0179 12.3797 12.3797 12.4467 12.4467 12.7178 12.7178 12.7706 12.7706 13.0784 13.0784 13.0812 13.0812 13.2372 13.2372 13.2380 13.2380 13.6222 13.6222 13.6308 13.6308 13.9699 13.9699 14.0214 14.0214 14.1723 14.1723 14.2100 14.2100 14.9679 14.9679 15.0088 15.0088 15.2804 15.2804 15.3310 15.3310 15.4102 15.4102 15.4434 15.4434 15.5900 15.5900 15.6128 15.6128 16.0659 16.0659 16.1253 16.1253 16.2968 16.2968 16.2970 16.2970 16.4818 16.4818 16.5192 16.5192 16.8699 16.8699 16.8946 16.8946 17.1034 17.1034 17.1740 17.1740 17.3782 17.3782 17.4006 17.4006 17.6998 17.6998 17.7005 17.7006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13230 PWs) bands (ev): -47.5206 -47.5206 -47.5140 -47.5140 -47.5140 -47.5140 -47.5106 -47.5106 -47.5090 -47.5090 -47.5090 -47.5090 -46.8003 -46.8003 -46.8003 -46.8003 -46.7291 -46.7291 -46.7291 -46.7291 -21.8356 -21.8356 -21.8354 -21.8354 -21.8290 -21.8290 -21.8139 -21.8139 -21.8123 -21.8123 -21.7825 -21.7825 -21.2191 -21.2191 -21.2191 -21.2191 -21.0539 -21.0539 -21.0538 -21.0538 -14.1848 -14.1848 -14.1531 -14.1531 -14.1424 -14.1424 -14.1418 -14.1418 -14.1211 -14.1211 -14.1121 -14.1121 -14.1007 -14.1007 -14.0807 -14.0807 -14.0343 -14.0343 -14.0232 -14.0232 -14.0117 -14.0117 -13.9973 -13.9973 -13.7849 -13.7849 -13.7830 -13.7830 -13.5776 -13.5776 -13.5774 -13.5774 -13.4238 -13.4238 -13.4238 -13.4238 -13.0048 -13.0048 -13.0046 -13.0046 -6.8570 -6.8570 -6.8540 -6.8540 -6.8527 -6.8527 -6.8435 -6.8435 -6.8408 -6.8408 -6.8378 -6.8378 -6.8359 -6.8359 -6.8286 -6.8286 -6.8264 -6.8264 -6.8260 -6.8260 -6.8243 -6.8243 -6.8207 -6.8207 -5.8427 -5.8427 -5.8390 -5.8390 -5.8386 -5.8386 -5.8319 -5.8319 -5.8301 -5.8301 -5.8277 -5.8277 -5.8192 -5.8192 -5.8098 -5.8098 -5.8089 -5.8089 -5.8073 -5.8073 -5.8059 -5.8059 -5.7986 -5.7986 -5.7956 -5.7956 -5.7936 -5.7936 -5.7927 -5.7927 -5.7908 -5.7908 -5.7891 -5.7891 -5.7848 -5.7848 5.3458 5.3458 5.3536 5.3536 5.8613 5.8613 6.8397 6.8397 7.6666 7.6666 7.7046 7.7046 10.1236 10.1236 10.1358 10.1358 10.2056 10.2056 10.6481 10.6481 10.6725 10.6725 11.3957 11.3957 11.5263 11.5263 11.6004 11.6004 11.8196 11.8196 12.0174 12.0174 12.3339 12.3339 12.4169 12.4169 12.5856 12.5856 12.6521 12.6521 12.7559 12.7559 13.0886 13.0886 13.0913 13.0913 13.2433 13.2433 13.3253 13.3253 13.4424 13.4424 13.4650 13.4650 13.4748 13.4748 13.9901 13.9901 14.1396 14.1396 14.1539 14.1539 14.4369 14.4369 14.8415 14.8415 14.8800 14.8800 15.1655 15.1655 15.3469 15.3469 15.6869 15.6869 15.6901 15.6901 15.7393 15.7393 15.8439 15.8439 16.7110 16.7110 16.7325 16.7325 16.7778 16.7778 17.1652 17.1653 17.1845 17.1845 17.2694 17.2694 17.3309 17.3309 17.4610 17.4610 17.5456 17.5456 17.7305 17.7305 17.8423 17.8423 17.8727 17.8727 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 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 k = 0.3333 0.5774 0.3650 ( 13200 PWs) bands (ev): -47.5191 -47.5191 -47.5133 -47.5133 -47.5133 -47.5133 -47.5120 -47.5120 -47.5098 -47.5098 -47.5098 -47.5098 -46.7899 -46.7899 -46.7899 -46.7899 -46.7396 -46.7396 -46.7396 -46.7396 -21.8324 -21.8324 -21.8320 -21.8320 -21.8223 -21.8223 -21.8170 -21.8170 -21.8156 -21.8156 -21.7893 -21.7893 -21.1929 -21.1929 -21.1928 -21.1928 -21.0760 -21.0760 -21.0760 -21.0760 -14.1750 -14.1750 -14.1618 -14.1618 -14.1605 -14.1605 -14.1362 -14.1362 -14.1134 -14.1134 -14.1002 -14.1002 -14.0872 -14.0872 -14.0734 -14.0734 -14.0405 -14.0405 -14.0301 -14.0301 -14.0159 -14.0159 -14.0091 -14.0091 -13.6824 -13.6824 -13.6811 -13.6811 -13.5563 -13.5563 -13.5540 -13.5540 -13.4474 -13.4474 -13.4458 -13.4458 -13.1318 -13.1318 -13.1315 -13.1315 -6.8559 -6.8559 -6.8536 -6.8536 -6.8507 -6.8507 -6.8460 -6.8460 -6.8448 -6.8448 -6.8360 -6.8360 -6.8342 -6.8342 -6.8332 -6.8332 -6.8271 -6.8271 -6.8264 -6.8264 -6.8220 -6.8220 -6.8193 -6.8193 -5.8421 -5.8421 -5.8412 -5.8412 -5.8361 -5.8361 -5.8332 -5.8332 -5.8288 -5.8288 -5.8259 -5.8259 -5.8203 -5.8203 -5.8164 -5.8164 -5.8118 -5.8118 -5.8101 -5.8101 -5.8046 -5.8046 -5.8021 -5.8021 -5.7941 -5.7941 -5.7927 -5.7927 -5.7894 -5.7894 -5.7893 -5.7893 -5.7852 -5.7852 -5.7836 -5.7836 5.6369 5.6369 5.6460 5.6460 6.0886 6.0886 6.8530 6.8530 7.3191 7.3191 7.3402 7.3402 9.7342 9.7342 9.9353 9.9353 10.0293 10.0293 10.5687 10.5687 10.6490 10.6490 10.8098 10.8098 11.9646 11.9646 12.0721 12.0721 12.1556 12.1556 12.2584 12.2584 12.3250 12.3250 12.5769 12.5769 12.5806 12.5806 12.6419 12.6419 12.6834 12.6834 13.1231 13.1231 13.1645 13.1645 13.2682 13.2682 13.3472 13.3472 13.5811 13.5811 13.7387 13.7387 13.7575 13.7575 14.2437 14.2437 14.5182 14.5182 14.5459 14.5459 14.6523 14.6523 14.7278 14.7278 14.7910 14.7910 15.0506 15.0506 15.1123 15.1123 15.3419 15.3419 15.8110 15.8110 16.0818 16.0818 16.1228 16.1228 16.3898 16.3898 16.5631 16.5631 16.6057 16.6057 16.6091 16.6091 16.9592 16.9592 16.9978 16.9978 17.2186 17.2186 17.3699 17.3699 17.4356 17.4356 17.5941 17.5941 17.6569 17.6569 17.7071 17.7071 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 0.9981 0.9981 0.6744 0.6744 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7300 ( 13176 PWs) bands (ev): -47.5156 -47.5156 -47.5156 -47.5156 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -47.5115 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -46.7648 -21.8248 -21.8248 -21.8248 -21.8248 -21.8238 -21.8238 -21.8238 -21.8238 -21.8058 -21.8058 -21.8058 -21.8058 -21.1324 -21.1324 -21.1324 -21.1324 -21.1324 -21.1324 -21.1324 -21.1324 -14.1768 -14.1768 -14.1768 -14.1768 -14.1307 -14.1307 -14.1307 -14.1307 -14.1149 -14.1149 -14.1149 -14.1149 -14.0681 -14.0681 -14.0681 -14.0681 -14.0366 -14.0366 -14.0366 -14.0366 -14.0246 -14.0246 -14.0246 -14.0246 -13.5028 -13.5028 -13.5028 -13.5028 -13.4999 -13.4999 -13.4999 -13.4999 -13.4190 -13.4190 -13.4190 -13.4190 -13.4187 -13.4187 -13.4187 -13.4187 -6.8516 -6.8516 -6.8516 -6.8516 -6.8502 -6.8502 -6.8502 -6.8502 -6.8446 -6.8446 -6.8446 -6.8446 -6.8301 -6.8301 -6.8301 -6.8301 -6.8293 -6.8293 -6.8293 -6.8293 -6.8195 -6.8195 -6.8195 -6.8195 -5.8381 -5.8381 -5.8381 -5.8381 -5.8339 -5.8339 -5.8339 -5.8339 -5.8337 -5.8337 -5.8337 -5.8337 -5.8156 -5.8156 -5.8156 -5.8156 -5.8149 -5.8149 -5.8149 -5.8149 -5.8053 -5.8053 -5.8053 -5.8053 -5.7918 -5.7918 -5.7918 -5.7918 -5.7893 -5.7893 -5.7893 -5.7893 -5.7810 -5.7810 -5.7810 -5.7810 6.4174 6.4174 6.4174 6.4174 6.4290 6.4290 6.4290 6.4290 6.5875 6.5875 6.5875 6.5875 9.8490 9.8490 9.8490 9.8490 10.2646 10.2646 10.2646 10.2646 10.3630 10.3630 10.3630 10.3630 12.1675 12.1675 12.1675 12.1675 12.2534 12.2534 12.2534 12.2534 12.4076 12.4076 12.4076 12.4076 12.8833 12.8833 12.8833 12.8833 12.9090 12.9090 12.9090 12.9090 13.1964 13.1964 13.1964 13.1964 13.6716 13.6716 13.6716 13.6716 14.2020 14.2020 14.2020 14.2020 14.2374 14.2374 14.2374 14.2374 14.7384 14.7384 14.7384 14.7384 15.2666 15.2666 15.2666 15.2666 15.3423 15.3423 15.3423 15.3423 15.7188 15.7188 15.7188 15.7188 15.9958 15.9958 15.9958 15.9958 16.4339 16.4339 16.4339 16.4339 16.5339 16.5339 16.5339 16.5339 16.5784 16.5784 16.5784 16.5784 16.8242 16.8242 16.8242 16.8242 16.8635 16.8635 16.8635 16.8635 17.7877 17.7877 17.7877 17.7877 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 0.4867 0.4867 0.4867 0.4867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.7377 ev ! total energy = -2229.56287906 Ry Harris-Foulkes estimate = -2229.56287906 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.67006109 Ry hartree contribution = 352.39336864 Ry xc contribution = -705.09701128 Ry ewald contribution = -1407.18837690 Ry smearing contrib. (-TS) = -0.00079842 Ry convergence has been achieved in 10 iterations Writing output data file Hf5Sn3.save init_run : 5.04s CPU 5.14s WALL ( 1 calls) electrons : 163.05s CPU 164.31s WALL ( 1 calls) Called by init_run: wfcinit : 4.57s CPU 4.62s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 144.51s CPU 145.48s WALL ( 11 calls) sum_band : 16.40s CPU 16.56s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 2.13s CPU 2.15s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 207 calls) cegterg : 141.25s CPU 142.18s WALL ( 99 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.27s WALL ( 99 calls) addusdens : 0.75s CPU 0.76s WALL ( 11 calls) Called by *egterg: h_psi : 71.38s CPU 72.25s WALL ( 482 calls) s_psi : 15.53s CPU 15.53s WALL ( 482 calls) g_psi : 0.10s CPU 0.09s WALL ( 374 calls) cdiaghg : 42.28s CPU 42.36s WALL ( 464 calls) cegterg:over : 6.49s CPU 6.52s WALL ( 374 calls) cegterg:upda : 4.41s CPU 4.38s WALL ( 374 calls) cegterg:last : 1.83s CPU 1.84s WALL ( 99 calls) cdiaghg:chol : 2.43s CPU 2.41s WALL ( 464 calls) cdiaghg:inve : 2.00s CPU 2.00s WALL ( 464 calls) cdiaghg:para : 3.68s CPU 3.75s WALL ( 928 calls) Called by h_psi: h_psi:vloc : 53.26s CPU 54.09s WALL ( 482 calls) h_psi:vnl : 17.93s CPU 17.94s WALL ( 482 calls) add_vuspsi : 9.67s CPU 9.72s WALL ( 482 calls) General routines calbec : 11.23s CPU 11.21s WALL ( 581 calls) fft : 0.21s CPU 0.21s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 60.36s CPU 61.26s WALL ( 308784 calls) interpolate : 0.10s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 35.24s CPU 36.21s WALL ( 309207 calls) PWSCF : 2m55.44s CPU 3m 0.48s WALL This run was terminated on: 23: 1:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=