Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:51:48 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 52 14 2939 1880 274 Max 70 53 15 2944 1896 277 Sum 5029 3745 1039 211803 135883 19823 bravais-lattice index = 14 lattice parameter (alat) = 16.8223 a.u. unit-cell volume = 3027.0135 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 194.00 number of Kohn-Sham states= 232 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 258.0000 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)= 16.822341 celldm(2)= 1.000000 celldm(3)= 0.734217 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 0.734217 ) 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 1.361995 ) PseudoPot. # 1 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Y 11.00 88.90590 Y( 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 ) ( -0.3671085 ) 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 ) ( 0.3671085 ) 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 ) ( -0.3671085 ) 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 ) ( -0.3671085 ) 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 ) ( 0.3671085 ) 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 ) ( 0.3671085 ) 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 ) ( 0.3671085 ) 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 ) ( -0.3671085 ) 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 ) ( 0.3671085 ) 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 ) ( 0.3671085 ) 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 ) ( -0.3671085 ) 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 ) ( -0.3671085 ) 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 0.3404988), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6809976), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3404988), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.6809976), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3404988), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.6809976), 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: 211803 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 135883 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 484, 232) NL pseudopotentials 2.01 Mb ( 242, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2944) G-vector shells 0.01 Mb ( 1481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.85 Mb ( 484, 928) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 3.85 Mb ( 544, 2, 232) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 193.95274, renormalised to 194.00000 Starting wfc are 368 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 75.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 2.9 total cpu time spent up to now is 39.5 secs total energy = -1813.25655028 Ry Harris-Foulkes estimate = -1813.54763583 Ry estimated scf accuracy < 0.44261914 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 6.1 total cpu time spent up to now is 66.3 secs total energy = -1812.90511444 Ry Harris-Foulkes estimate = -1814.03529809 Ry estimated scf accuracy < 4.34529377 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 6.9 total cpu time spent up to now is 93.8 secs total energy = -1813.46729813 Ry Harris-Foulkes estimate = -1813.47706777 Ry estimated scf accuracy < 0.03660099 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 3.4 total cpu time spent up to now is 110.5 secs total energy = -1813.47227159 Ry Harris-Foulkes estimate = -1813.47236796 Ry estimated scf accuracy < 0.00132064 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 7.2 total cpu time spent up to now is 135.7 secs total energy = -1813.47252619 Ry Harris-Foulkes estimate = -1813.47262779 Ry estimated scf accuracy < 0.00021173 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 152.6 secs total energy = -1813.47257174 Ry Harris-Foulkes estimate = -1813.47258173 Ry estimated scf accuracy < 0.00002280 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 169.8 secs total energy = -1813.47257748 Ry Harris-Foulkes estimate = -1813.47257823 Ry estimated scf accuracy < 0.00000226 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.1 total cpu time spent up to now is 186.4 secs total energy = -1813.47257792 Ry Harris-Foulkes estimate = -1813.47257798 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-11, avg # of iterations = 3.8 total cpu time spent up to now is 206.8 secs total energy = -1813.47257797 Ry Harris-Foulkes estimate = -1813.47257798 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 222.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16953 PWs) bands (ev): -31.7619 -31.7619 -31.7510 -31.7510 -31.7510 -31.7510 -31.7484 -31.7484 -31.7451 -31.7451 -31.7451 -31.7451 -31.6276 -31.6276 -31.6263 -31.6263 -31.5611 -31.5611 -31.5610 -31.5610 -12.7697 -12.7697 -12.7670 -12.7670 -12.7546 -12.7546 -12.7506 -12.7506 -12.7444 -12.7444 -12.7410 -12.7410 -12.7335 -12.7335 -12.7226 -12.7226 -12.5818 -12.5818 -12.5460 -12.5460 -11.4506 -11.4506 -11.4321 -11.4321 -11.3913 -11.3913 -11.3844 -11.3844 -11.3618 -11.3618 -11.3591 -11.3591 -11.3415 -11.3415 -11.3397 -11.3397 -11.3196 -11.3196 -11.3190 -11.3190 -11.3136 -11.3136 -11.2812 -11.2812 -11.2732 -11.2732 -11.2422 -11.2422 -11.2113 -11.2113 -11.1602 -11.1602 -11.1560 -11.1560 -11.1354 -11.1354 -10.9699 -10.9699 -10.9586 -10.9586 -10.1930 -10.1930 -10.1832 -10.1832 -10.1782 -10.1782 -10.1747 -10.1747 -10.1694 -10.1694 -10.1594 -10.1594 -10.1569 -10.1569 -10.1525 -10.1525 -10.1523 -10.1523 -10.1492 -10.1492 -10.1400 -10.1400 -10.1398 -10.1398 -9.1633 -9.1633 -9.1600 -9.1600 -9.1550 -9.1550 -9.1526 -9.1526 -9.1506 -9.1506 -9.1486 -9.1486 -9.1461 -9.1461 -9.1443 -9.1443 -9.1402 -9.1402 -9.1363 -9.1363 -9.1344 -9.1344 -9.1329 -9.1329 -9.1324 -9.1324 -9.1281 -9.1281 -9.1268 -9.1268 -9.1244 -9.1244 -9.1233 -9.1233 -9.1206 -9.1206 2.5073 2.5073 3.7478 3.7478 3.7531 3.7531 4.3449 4.3449 4.3508 4.3508 4.4395 4.4395 7.0802 7.0802 7.6751 7.6751 8.0415 8.0415 8.1422 8.1422 8.4154 8.4154 8.4510 8.4510 8.6127 8.6127 8.8091 8.8091 8.8674 8.8674 9.3414 9.3414 9.5206 9.5206 9.9353 9.9353 9.9894 9.9894 10.0894 10.0894 10.0897 10.0897 10.1477 10.1477 10.2765 10.2765 10.3577 10.3577 10.6443 10.6443 10.6465 10.6465 10.7573 10.7573 10.7675 10.7675 10.8207 10.8207 11.3292 11.3292 11.3325 11.3325 11.4113 11.4113 11.9255 11.9255 12.1287 12.1287 12.2329 12.2329 12.2541 12.2541 12.4032 12.4032 12.4344 12.4344 12.6802 12.6802 12.7001 12.7001 12.9319 12.9319 13.6340 13.6340 13.6465 13.6465 13.9743 13.9743 14.0176 14.0176 14.2690 14.2692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3405 ( 17067 PWs) bands (ev): -31.7598 -31.7598 -31.7503 -31.7503 -31.7501 -31.7501 -31.7501 -31.7501 -31.7459 -31.7459 -31.7459 -31.7459 -31.6179 -31.6179 -31.6169 -31.6169 -31.5708 -31.5708 -31.5708 -31.5708 -12.7675 -12.7675 -12.7622 -12.7622 -12.7557 -12.7557 -12.7539 -12.7539 -12.7434 -12.7434 -12.7286 -12.7286 -12.7051 -12.7051 -12.6977 -12.6977 -12.5952 -12.5952 -12.5644 -12.5644 -11.4195 -11.4195 -11.4065 -11.4065 -11.3830 -11.3830 -11.3775 -11.3775 -11.3713 -11.3713 -11.3550 -11.3550 -11.3346 -11.3346 -11.3176 -11.3176 -11.3137 -11.3137 -11.3119 -11.3119 -11.2971 -11.2971 -11.2824 -11.2824 -11.2786 -11.2786 -11.2561 -11.2561 -11.2037 -11.2037 -11.1623 -11.1623 -11.1609 -11.1609 -11.1459 -11.1459 -11.0470 -11.0470 -11.0411 -11.0411 -10.1892 -10.1892 -10.1820 -10.1820 -10.1799 -10.1799 -10.1759 -10.1759 -10.1725 -10.1725 -10.1676 -10.1676 -10.1534 -10.1534 -10.1522 -10.1522 -10.1485 -10.1485 -10.1461 -10.1461 -10.1399 -10.1399 -10.1392 -10.1392 -9.1633 -9.1633 -9.1568 -9.1568 -9.1549 -9.1549 -9.1548 -9.1548 -9.1519 -9.1519 -9.1511 -9.1511 -9.1446 -9.1446 -9.1429 -9.1429 -9.1383 -9.1383 -9.1370 -9.1370 -9.1366 -9.1366 -9.1336 -9.1336 -9.1297 -9.1297 -9.1290 -9.1290 -9.1262 -9.1262 -9.1256 -9.1256 -9.1218 -9.1218 -9.1206 -9.1206 2.7250 2.7250 3.8567 3.8567 3.8608 3.8608 4.0439 4.0439 4.2994 4.2994 4.3039 4.3039 7.3769 7.3769 7.7638 7.7638 7.8128 7.8128 8.1327 8.1327 8.2892 8.2892 8.4011 8.4011 8.6670 8.6670 9.1832 9.1832 9.3012 9.3012 9.3284 9.3284 9.3456 9.3456 9.5002 9.5002 9.9711 9.9711 9.9734 9.9734 9.9965 9.9965 10.1184 10.1184 10.1480 10.1480 10.1998 10.1998 10.4708 10.4708 10.8125 10.8125 10.8348 10.8348 10.8449 10.8449 11.2366 11.2366 11.2422 11.2422 11.4341 11.4341 11.5880 11.5880 11.6719 11.6719 12.2090 12.2090 12.2918 12.2918 12.3076 12.3076 12.3509 12.3509 12.3828 12.3828 12.9407 12.9407 12.9419 12.9419 13.5020 13.5020 13.5214 13.5214 13.7261 13.7261 13.8851 13.8851 13.8954 13.8954 14.0622 14.0623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6810 ( 17020 PWs) bands (ev): -31.7550 -31.7550 -31.7550 -31.7550 -31.7480 -31.7480 -31.7480 -31.7480 -31.7480 -31.7480 -31.7480 -31.7480 -31.5944 -31.5944 -31.5944 -31.5944 -31.5940 -31.5940 -31.5940 -31.5940 -12.7613 -12.7613 -12.7613 -12.7613 -12.7528 -12.7528 -12.7528 -12.7528 -12.7425 -12.7425 -12.7425 -12.7425 -12.6404 -12.6404 -12.6404 -12.6404 -12.6206 -12.6206 -12.6206 -12.6206 -11.3897 -11.3897 -11.3897 -11.3897 -11.3793 -11.3793 -11.3793 -11.3793 -11.3596 -11.3596 -11.3596 -11.3596 -11.3023 -11.3023 -11.3023 -11.3023 -11.2925 -11.2925 -11.2925 -11.2925 -11.2797 -11.2797 -11.2797 -11.2797 -11.2210 -11.2210 -11.2210 -11.2210 -11.1998 -11.1998 -11.1998 -11.1998 -11.1815 -11.1815 -11.1815 -11.1815 -11.1599 -11.1599 -11.1599 -11.1599 -10.1813 -10.1813 -10.1813 -10.1813 -10.1804 -10.1804 -10.1804 -10.1804 -10.1744 -10.1744 -10.1744 -10.1744 -10.1530 -10.1530 -10.1530 -10.1530 -10.1418 -10.1418 -10.1418 -10.1418 -10.1415 -10.1415 -10.1415 -10.1415 -9.1606 -9.1606 -9.1606 -9.1606 -9.1529 -9.1529 -9.1529 -9.1529 -9.1527 -9.1527 -9.1527 -9.1527 -9.1444 -9.1444 -9.1444 -9.1444 -9.1377 -9.1377 -9.1377 -9.1377 -9.1353 -9.1353 -9.1353 -9.1353 -9.1278 -9.1278 -9.1278 -9.1278 -9.1265 -9.1265 -9.1265 -9.1265 -9.1211 -9.1211 -9.1211 -9.1211 3.3102 3.3102 3.3102 3.3102 4.1085 4.1085 4.1085 4.1085 4.1086 4.1086 4.1086 4.1086 7.8499 7.8499 7.8499 7.8499 7.9018 7.9018 7.9018 7.9018 8.1562 8.1562 8.1562 8.1562 9.0316 9.0316 9.0316 9.0316 9.3851 9.3851 9.3851 9.3851 9.5230 9.5230 9.5230 9.5230 9.5323 9.5323 9.5323 9.5323 10.1106 10.1106 10.1106 10.1106 10.1515 10.1515 10.1515 10.1515 10.6237 10.6237 10.6237 10.6237 11.0084 11.0084 11.0084 11.0084 11.0217 11.0217 11.0217 11.0217 11.9807 11.9807 11.9807 11.9807 12.2035 12.2035 12.2035 12.2035 12.2656 12.2656 12.2656 12.2656 12.2999 12.2999 12.2999 12.2999 13.4627 13.4627 13.4627 13.4627 13.4645 13.4645 13.4645 13.4645 13.5254 13.5254 13.5254 13.5254 13.9048 13.9050 13.9058 13.9087 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 0.7364 0.7364 0.7364 0.7364 0.5112 0.5112 0.5112 0.5112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17018 PWs) bands (ev): -31.7608 -31.7608 -31.7518 -31.7518 -31.7510 -31.7510 -31.7483 -31.7483 -31.7453 -31.7453 -31.7451 -31.7451 -31.6273 -31.6273 -31.6265 -31.6265 -31.5611 -31.5611 -31.5610 -31.5610 -12.7720 -12.7720 -12.7678 -12.7678 -12.7595 -12.7595 -12.7518 -12.7518 -12.7437 -12.7437 -12.7394 -12.7394 -12.7375 -12.7375 -12.7085 -12.7085 -12.5756 -12.5756 -12.5553 -12.5553 -11.4466 -11.4466 -11.4372 -11.4372 -11.4094 -11.4094 -11.3777 -11.3777 -11.3702 -11.3702 -11.3530 -11.3530 -11.3445 -11.3445 -11.3374 -11.3374 -11.3182 -11.3182 -11.3108 -11.3108 -11.2899 -11.2899 -11.2784 -11.2784 -11.2714 -11.2714 -11.2461 -11.2461 -11.2001 -11.2001 -11.1818 -11.1818 -11.1566 -11.1566 -11.1444 -11.1444 -10.9676 -10.9676 -10.9616 -10.9616 -10.1870 -10.1870 -10.1832 -10.1832 -10.1804 -10.1804 -10.1745 -10.1745 -10.1704 -10.1704 -10.1671 -10.1671 -10.1596 -10.1596 -10.1568 -10.1568 -10.1521 -10.1521 -10.1505 -10.1505 -10.1370 -10.1370 -10.1294 -10.1294 -9.1598 -9.1598 -9.1579 -9.1579 -9.1567 -9.1567 -9.1548 -9.1548 -9.1510 -9.1510 -9.1492 -9.1492 -9.1456 -9.1456 -9.1436 -9.1436 -9.1409 -9.1409 -9.1374 -9.1374 -9.1350 -9.1350 -9.1328 -9.1328 -9.1315 -9.1315 -9.1307 -9.1307 -9.1284 -9.1284 -9.1280 -9.1280 -9.1193 -9.1193 -9.1164 -9.1164 2.7682 2.7682 3.4285 3.4285 3.6442 3.6442 4.2237 4.2237 4.3543 4.3543 4.5704 4.5704 7.2664 7.2664 7.7999 7.7999 7.9191 7.9191 8.2455 8.2455 8.3955 8.3955 8.7620 8.7620 8.7798 8.7798 8.9097 8.9097 8.9588 8.9588 9.2132 9.2132 9.2404 9.2404 9.5763 9.5763 9.6631 9.6631 9.8478 9.8478 10.0395 10.0395 10.0830 10.0830 10.1702 10.1702 10.3828 10.3828 10.6517 10.6517 10.7265 10.7265 10.9201 10.9201 11.0907 11.0907 11.1518 11.1518 11.1888 11.1888 11.3280 11.3280 11.5112 11.5112 11.8718 11.8718 12.2060 12.2060 12.2565 12.2565 12.3408 12.3408 12.5088 12.5088 12.5747 12.5747 12.7949 12.7949 12.9510 12.9510 13.0622 13.0622 13.3853 13.3853 13.4732 13.4732 13.7271 13.7272 13.9363 13.9363 14.0108 14.0109 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 0.9995 0.9995 0.0065 0.0065 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 k = 0.0000 0.3849 0.3405 ( 17002 PWs) bands (ev): -31.7590 -31.7590 -31.7508 -31.7508 -31.7502 -31.7502 -31.7501 -31.7501 -31.7461 -31.7461 -31.7460 -31.7460 -31.6177 -31.6177 -31.6171 -31.6171 -31.5708 -31.5708 -31.5708 -31.5708 -12.7678 -12.7678 -12.7668 -12.7668 -12.7556 -12.7556 -12.7523 -12.7523 -12.7474 -12.7474 -12.7167 -12.7167 -12.7038 -12.7038 -12.7002 -12.7002 -12.5900 -12.5900 -12.5726 -12.5726 -11.4131 -11.4131 -11.4080 -11.4080 -11.3972 -11.3972 -11.3692 -11.3692 -11.3612 -11.3612 -11.3515 -11.3515 -11.3432 -11.3432 -11.3343 -11.3343 -11.3175 -11.3175 -11.3041 -11.3041 -11.2954 -11.2954 -11.2796 -11.2796 -11.2652 -11.2652 -11.2524 -11.2524 -11.1957 -11.1957 -11.1780 -11.1780 -11.1632 -11.1632 -11.1517 -11.1517 -11.0455 -11.0455 -11.0416 -11.0416 -10.1841 -10.1841 -10.1827 -10.1827 -10.1787 -10.1787 -10.1760 -10.1760 -10.1720 -10.1720 -10.1658 -10.1658 -10.1619 -10.1619 -10.1574 -10.1574 -10.1532 -10.1532 -10.1461 -10.1461 -10.1375 -10.1375 -10.1305 -10.1305 -9.1597 -9.1597 -9.1575 -9.1575 -9.1560 -9.1560 -9.1556 -9.1556 -9.1522 -9.1522 -9.1504 -9.1504 -9.1451 -9.1451 -9.1431 -9.1431 -9.1395 -9.1395 -9.1372 -9.1372 -9.1355 -9.1355 -9.1333 -9.1333 -9.1315 -9.1315 -9.1300 -9.1300 -9.1290 -9.1290 -9.1262 -9.1262 -9.1192 -9.1192 -9.1172 -9.1172 2.9725 2.9725 3.5761 3.5761 3.7409 3.7409 4.1779 4.1779 4.1900 4.1900 4.3093 4.3093 7.3748 7.3748 7.7171 7.7171 7.7703 7.7703 7.9839 7.9839 8.4501 8.4501 8.8441 8.8441 8.8693 8.8693 9.0872 9.0872 9.1515 9.1515 9.3315 9.3315 9.4423 9.4423 9.5210 9.5210 9.6329 9.6329 9.7952 9.7952 9.9675 9.9675 10.0916 10.0916 10.1176 10.1176 10.2259 10.2259 10.7436 10.7436 10.7661 10.7661 10.8722 10.8722 11.1319 11.1319 11.3599 11.3599 11.4912 11.4912 11.6425 11.6425 11.6668 11.6668 11.8549 11.8549 11.9676 11.9676 12.1750 12.1750 12.3626 12.3626 12.4117 12.4117 12.6126 12.6126 12.7393 12.7393 12.9366 12.9366 13.0706 13.0706 13.1745 13.1745 13.4754 13.4754 13.6514 13.6514 13.6677 13.6677 13.7431 13.7432 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.6810 ( 17000 PWs) bands (ev): -31.7545 -31.7545 -31.7545 -31.7545 -31.7484 -31.7484 -31.7484 -31.7484 -31.7481 -31.7481 -31.7481 -31.7481 -31.5944 -31.5944 -31.5944 -31.5944 -31.5941 -31.5941 -31.5941 -31.5941 -12.7627 -12.7627 -12.7609 -12.7609 -12.7588 -12.7588 -12.7565 -12.7565 -12.7346 -12.7346 -12.7341 -12.7341 -12.6375 -12.6375 -12.6372 -12.6372 -12.6263 -12.6263 -12.6261 -12.6261 -11.3886 -11.3886 -11.3878 -11.3878 -11.3722 -11.3722 -11.3686 -11.3686 -11.3550 -11.3550 -11.3513 -11.3513 -11.3173 -11.3173 -11.3158 -11.3158 -11.3053 -11.3053 -11.3017 -11.3017 -11.2807 -11.2807 -11.2763 -11.2763 -11.2171 -11.2171 -11.2165 -11.2165 -11.2011 -11.2011 -11.1985 -11.1985 -11.1777 -11.1777 -11.1768 -11.1768 -11.1627 -11.1627 -11.1618 -11.1618 -10.1816 -10.1816 -10.1802 -10.1802 -10.1786 -10.1786 -10.1754 -10.1754 -10.1727 -10.1727 -10.1710 -10.1710 -10.1606 -10.1606 -10.1574 -10.1574 -10.1517 -10.1517 -10.1459 -10.1459 -10.1356 -10.1356 -10.1332 -10.1332 -9.1587 -9.1587 -9.1575 -9.1575 -9.1566 -9.1566 -9.1562 -9.1562 -9.1519 -9.1519 -9.1518 -9.1518 -9.1446 -9.1446 -9.1430 -9.1430 -9.1386 -9.1386 -9.1376 -9.1376 -9.1346 -9.1346 -9.1342 -9.1342 -9.1311 -9.1311 -9.1303 -9.1303 -9.1274 -9.1274 -9.1259 -9.1259 -9.1191 -9.1191 -9.1181 -9.1181 3.5086 3.5086 3.5088 3.5088 3.9245 3.9245 3.9249 3.9249 4.0381 4.0381 4.0383 4.0383 7.5808 7.5808 7.5882 7.5882 7.8087 7.8087 7.8246 7.8246 8.5699 8.5699 8.5864 8.5864 8.9086 8.9086 8.9100 8.9100 9.3073 9.3073 9.3148 9.3148 9.4858 9.4858 9.5128 9.5128 9.8583 9.8583 9.8691 9.8691 10.0733 10.0733 10.0946 10.0946 10.2310 10.2310 10.2542 10.2542 10.7766 10.7766 10.7779 10.7779 11.1480 11.1480 11.1542 11.1542 11.2464 11.2464 11.2468 11.2468 11.8994 11.8994 11.9089 11.9089 12.1970 12.1970 12.2061 12.2061 12.2648 12.2648 12.2699 12.2699 12.3957 12.3957 12.3981 12.3981 12.8695 12.8695 12.8890 12.8890 13.1159 13.1159 13.1270 13.1271 13.2615 13.2615 13.2620 13.2620 13.6126 13.6126 13.6185 13.6185 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 0.0001 0.0001 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 k = 0.3333 0.5774-0.0000 ( 16992 PWs) bands (ev): -31.7602 -31.7602 -31.7517 -31.7517 -31.7517 -31.7517 -31.7483 -31.7483 -31.7453 -31.7453 -31.7453 -31.7453 -31.6269 -31.6269 -31.6269 -31.6269 -31.5610 -31.5610 -31.5610 -31.5610 -12.7708 -12.7708 -12.7702 -12.7702 -12.7622 -12.7622 -12.7484 -12.7484 -12.7479 -12.7479 -12.7383 -12.7383 -12.7382 -12.7382 -12.7023 -12.7023 -12.5670 -12.5670 -12.5656 -12.5656 -11.4429 -11.4429 -11.4400 -11.4400 -11.4079 -11.4079 -11.3995 -11.3995 -11.3621 -11.3621 -11.3460 -11.3460 -11.3448 -11.3448 -11.3395 -11.3395 -11.3125 -11.3125 -11.3118 -11.3118 -11.2815 -11.2815 -11.2719 -11.2719 -11.2668 -11.2668 -11.2476 -11.2476 -11.2038 -11.2038 -11.1900 -11.1900 -11.1537 -11.1537 -11.1521 -11.1521 -10.9651 -10.9651 -10.9643 -10.9643 -10.1863 -10.1863 -10.1861 -10.1861 -10.1837 -10.1837 -10.1717 -10.1717 -10.1709 -10.1709 -10.1656 -10.1656 -10.1646 -10.1646 -10.1531 -10.1531 -10.1520 -10.1520 -10.1420 -10.1420 -10.1405 -10.1405 -10.1314 -10.1314 -9.1604 -9.1604 -9.1584 -9.1584 -9.1577 -9.1577 -9.1512 -9.1512 -9.1501 -9.1501 -9.1478 -9.1478 -9.1472 -9.1472 -9.1439 -9.1439 -9.1410 -9.1410 -9.1401 -9.1401 -9.1364 -9.1364 -9.1333 -9.1333 -9.1322 -9.1322 -9.1303 -9.1303 -9.1267 -9.1267 -9.1251 -9.1251 -9.1212 -9.1212 -9.1156 -9.1156 3.1319 3.1319 3.1353 3.1353 3.5023 3.5023 4.0642 4.0642 4.5372 4.5372 4.5396 4.5396 7.7755 7.7755 7.8653 7.8653 7.8775 7.8775 8.0395 8.0395 8.0512 8.0512 8.6928 8.6928 8.8458 8.8458 8.8894 8.8894 8.9682 8.9682 9.1461 9.1461 9.4943 9.4943 9.5180 9.5180 9.6910 9.6910 9.7685 9.7685 9.9605 9.9605 10.1756 10.1756 10.2582 10.2582 10.2733 10.2733 10.7029 10.7029 10.7322 10.7322 10.7662 10.7662 11.0290 11.0290 11.2616 11.2616 11.4397 11.4397 11.4517 11.4517 11.4561 11.4561 11.9481 11.9481 11.9570 11.9570 12.3713 12.3713 12.3823 12.3823 12.4513 12.4513 12.7803 12.7803 12.7879 12.7879 12.8138 12.8138 13.3086 13.3086 13.3118 13.3118 13.4793 13.4793 13.7932 13.7932 13.8383 13.8383 13.9419 13.9420 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 0.3804 0.3804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3405 ( 16959 PWs) bands (ev): -31.7585 -31.7585 -31.7507 -31.7507 -31.7507 -31.7507 -31.7500 -31.7500 -31.7462 -31.7462 -31.7462 -31.7462 -31.6174 -31.6174 -31.6174 -31.6174 -31.5708 -31.5708 -31.5708 -31.5708 -12.7689 -12.7689 -12.7676 -12.7676 -12.7531 -12.7531 -12.7519 -12.7519 -12.7510 -12.7510 -12.7112 -12.7112 -12.7029 -12.7029 -12.7019 -12.7019 -12.5828 -12.5828 -12.5815 -12.5815 -11.4092 -11.4092 -11.4026 -11.4026 -11.4025 -11.4025 -11.3805 -11.3805 -11.3604 -11.3604 -11.3452 -11.3452 -11.3428 -11.3428 -11.3370 -11.3370 -11.3145 -11.3145 -11.3098 -11.3098 -11.2828 -11.2828 -11.2802 -11.2802 -11.2719 -11.2719 -11.2421 -11.2421 -11.1992 -11.1992 -11.1824 -11.1824 -11.1633 -11.1633 -11.1554 -11.1554 -11.0446 -11.0446 -11.0420 -11.0420 -10.1840 -10.1840 -10.1826 -10.1826 -10.1809 -10.1809 -10.1738 -10.1738 -10.1706 -10.1706 -10.1670 -10.1670 -10.1642 -10.1642 -10.1551 -10.1551 -10.1539 -10.1539 -10.1453 -10.1453 -10.1369 -10.1369 -10.1314 -10.1314 -9.1600 -9.1600 -9.1574 -9.1574 -9.1569 -9.1569 -9.1543 -9.1543 -9.1521 -9.1521 -9.1502 -9.1502 -9.1431 -9.1431 -9.1418 -9.1418 -9.1411 -9.1411 -9.1393 -9.1393 -9.1357 -9.1357 -9.1352 -9.1352 -9.1323 -9.1323 -9.1292 -9.1292 -9.1272 -9.1272 -9.1260 -9.1260 -9.1197 -9.1197 -9.1162 -9.1162 3.3145 3.3145 3.3176 3.3176 3.6137 3.6137 4.0306 4.0306 4.3115 4.3115 4.3134 4.3134 7.5717 7.5717 7.7561 7.7561 7.7828 7.7828 8.0308 8.0308 8.0666 8.0666 8.3958 8.3958 9.1732 9.1732 9.2168 9.2168 9.3254 9.3254 9.4113 9.4113 9.5109 9.5109 9.6144 9.6144 9.7184 9.7184 9.7436 9.7436 9.8414 9.8414 9.9987 9.9987 10.0392 10.0392 10.3637 10.3637 10.7352 10.7352 10.9734 10.9734 10.9864 10.9864 11.0212 11.0212 11.3773 11.3773 11.6282 11.6282 11.7011 11.7011 11.7056 11.7056 11.8244 11.8244 11.8403 11.8403 12.1879 12.1879 12.2247 12.2247 12.3222 12.3222 12.6707 12.6707 12.8741 12.8741 12.8878 12.8878 13.2865 13.2865 13.2969 13.2969 13.3085 13.3085 13.3208 13.3208 13.5098 13.5098 13.7617 13.7618 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 0.9734 0.9734 0.9334 0.9334 0.5204 0.5204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.6810 ( 16980 PWs) bands (ev): -31.7543 -31.7543 -31.7543 -31.7543 -31.7484 -31.7484 -31.7484 -31.7484 -31.7484 -31.7484 -31.7484 -31.7484 -31.5942 -31.5942 -31.5942 -31.5942 -31.5942 -31.5942 -31.5942 -31.5942 -12.7611 -12.7611 -12.7611 -12.7611 -12.7602 -12.7602 -12.7602 -12.7602 -12.7309 -12.7309 -12.7309 -12.7309 -12.6329 -12.6329 -12.6329 -12.6329 -12.6321 -12.6321 -12.6321 -12.6321 -11.3847 -11.3847 -11.3847 -11.3847 -11.3725 -11.3725 -11.3725 -11.3725 -11.3425 -11.3425 -11.3425 -11.3425 -11.3270 -11.3270 -11.3270 -11.3270 -11.2997 -11.2997 -11.2997 -11.2997 -11.2884 -11.2884 -11.2884 -11.2884 -11.2190 -11.2190 -11.2190 -11.2190 -11.1904 -11.1904 -11.1904 -11.1904 -11.1771 -11.1771 -11.1771 -11.1771 -11.1656 -11.1656 -11.1656 -11.1656 -10.1786 -10.1786 -10.1786 -10.1786 -10.1777 -10.1777 -10.1777 -10.1777 -10.1713 -10.1713 -10.1713 -10.1713 -10.1596 -10.1596 -10.1596 -10.1596 -10.1516 -10.1516 -10.1516 -10.1516 -10.1329 -10.1329 -10.1329 -10.1329 -9.1581 -9.1581 -9.1581 -9.1581 -9.1552 -9.1552 -9.1552 -9.1552 -9.1535 -9.1535 -9.1535 -9.1535 -9.1412 -9.1412 -9.1412 -9.1412 -9.1396 -9.1396 -9.1396 -9.1396 -9.1360 -9.1360 -9.1360 -9.1360 -9.1290 -9.1290 -9.1290 -9.1290 -9.1283 -9.1283 -9.1283 -9.1283 -9.1175 -9.1175 -9.1175 -9.1175 3.7879 3.7879 3.7879 3.7879 3.7901 3.7901 3.7901 3.7901 3.8593 3.8593 3.8593 3.8593 7.7250 7.7250 7.7250 7.7250 7.9084 7.9084 7.9084 7.9084 7.9525 7.9525 7.9525 7.9525 9.3570 9.3570 9.3570 9.3570 9.3573 9.3573 9.3573 9.3573 9.5343 9.5343 9.5343 9.5343 9.9910 9.9910 9.9910 9.9910 10.0078 10.0078 10.0078 10.0078 10.2759 10.2759 10.2759 10.2759 10.9322 10.9322 10.9322 10.9322 11.2637 11.2637 11.2637 11.2637 11.2655 11.2655 11.2655 11.2655 11.6651 11.6651 11.6651 11.6651 12.1814 12.1814 12.1814 12.1814 12.2052 12.2052 12.2052 12.2052 12.3581 12.3581 12.3581 12.3581 13.0749 13.0749 13.0749 13.0749 13.2082 13.2082 13.2082 13.2082 13.2174 13.2174 13.2174 13.2174 13.2380 13.2380 13.2380 13.2380 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 0.9987 0.9987 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.0223 ev ! total energy = -1813.47257797 Ry Harris-Foulkes estimate = -1813.47257797 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -554.15696178 Ry hartree contribution = 373.80790665 Ry xc contribution = -468.00774636 Ry ewald contribution = -1165.11530629 Ry smearing contrib. (-TS) = -0.00047020 Ry convergence has been achieved in 10 iterations Writing output data file Y5Sn3.save init_run : 8.30s CPU 8.56s WALL ( 1 calls) electrons : 210.61s CPU 212.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.78s CPU 7.90s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 186.38s CPU 187.58s WALL ( 11 calls) sum_band : 21.86s CPU 22.06s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 2.24s CPU 2.30s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 207 calls) cegterg : 182.24s CPU 183.42s WALL ( 99 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.21s WALL ( 99 calls) addusdens : 0.94s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 100.62s CPU 101.78s WALL ( 508 calls) s_psi : 14.79s CPU 14.76s WALL ( 508 calls) g_psi : 0.12s CPU 0.11s WALL ( 400 calls) cdiaghg : 53.86s CPU 53.98s WALL ( 490 calls) cegterg:over : 7.59s CPU 7.61s WALL ( 400 calls) cegterg:upda : 5.30s CPU 5.29s WALL ( 400 calls) cegterg:last : 2.12s CPU 2.14s WALL ( 99 calls) cdiaghg:chol : 2.49s CPU 2.41s WALL ( 490 calls) cdiaghg:inve : 2.04s CPU 2.10s WALL ( 490 calls) cdiaghg:para : 4.14s CPU 4.15s WALL ( 980 calls) Called by h_psi: h_psi:vloc : 80.88s CPU 81.96s WALL ( 508 calls) h_psi:vnl : 19.54s CPU 19.57s WALL ( 508 calls) add_vuspsi : 10.12s CPU 10.19s WALL ( 508 calls) General routines calbec : 12.77s CPU 12.75s WALL ( 607 calls) fft : 0.28s CPU 0.29s WALL ( 335 calls) ffts : 0.08s CPU 0.07s WALL ( 88 calls) fftw : 92.90s CPU 94.06s WALL ( 292212 calls) interpolate : 0.16s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 62.84s CPU 63.14s WALL ( 292635 calls) PWSCF : 3m49.24s CPU 3m52.89s WALL This run was terminated on: 9:55:41 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=