Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:17: 6 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 40 24 6 2292 1060 156 Max 41 25 7 2299 1093 165 Sum 2917 1757 497 165201 77543 11667 bravais-lattice index = 14 lattice parameter (alat) = 10.0307 a.u. unit-cell volume = 1407.5573 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 182.00 number of Kohn-Sham states= 218 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 10.030666 celldm(2)= 1.000000 celldm(3)= 1.394687 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.394687 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.717007 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Rh 17.00 102.90550 Rh( 1.00) B 3.00 10.81100 B( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found (14 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6973436 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6973436 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6973436 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6973436 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6973436 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6973436 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6973436 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6973436 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2390022), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2390022), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2390022), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2390022), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2390022), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2390022), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 165201 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 77543 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 272, 218) NL pseudopotentials 0.94 Mb ( 136, 452) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2297) G-vector shells 0.01 Mb ( 1117) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.62 Mb ( 272, 872) Each subspace H/S matrix 0.32 Mb ( 145, 145) Each matrix 3.01 Mb ( 452, 2, 218) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 181.98566, renormalised to 182.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 63.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 1.2 total cpu time spent up to now is 26.3 secs total energy = -2029.79999826 Ry Harris-Foulkes estimate = -2030.30256766 Ry estimated scf accuracy < 0.68842126 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 4.2 total cpu time spent up to now is 43.2 secs total energy = -2029.82388836 Ry Harris-Foulkes estimate = -2030.27825858 Ry estimated scf accuracy < 0.93661539 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 5.7 total cpu time spent up to now is 59.3 secs total energy = -2030.05079051 Ry Harris-Foulkes estimate = -2030.12218715 Ry estimated scf accuracy < 0.22594407 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.2 total cpu time spent up to now is 69.3 secs total energy = -2030.07831744 Ry Harris-Foulkes estimate = -2030.08349169 Ry estimated scf accuracy < 0.01127287 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-06, avg # of iterations = 5.5 total cpu time spent up to now is 86.1 secs total energy = -2030.08095176 Ry Harris-Foulkes estimate = -2030.08104803 Ry estimated scf accuracy < 0.00023241 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.2 total cpu time spent up to now is 96.5 secs total energy = -2030.08100055 Ry Harris-Foulkes estimate = -2030.08102707 Ry estimated scf accuracy < 0.00006492 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 106.5 secs total energy = -2030.08101287 Ry Harris-Foulkes estimate = -2030.08101356 Ry estimated scf accuracy < 0.00000235 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.2 total cpu time spent up to now is 119.8 secs total energy = -2030.08101358 Ry Harris-Foulkes estimate = -2030.08101367 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 130.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9677 PWs) bands (ev): -60.7837 -60.7837 -60.7787 -60.7787 -60.7542 -60.7542 -60.7494 -60.7494 -60.7226 -60.7226 -60.7226 -60.7226 -60.7178 -60.7178 -60.7178 -60.7178 -31.4341 -31.4341 -31.4268 -31.4268 -31.4193 -31.4193 -31.4114 -31.4114 -31.3621 -31.3621 -31.3438 -31.3438 -31.2870 -31.2870 -31.2663 -31.2663 -27.7110 -27.7110 -27.6985 -27.6985 -27.6541 -27.6541 -27.6471 -27.6471 -27.5160 -27.5160 -27.5136 -27.5136 -27.4940 -27.4940 -27.4715 -27.4715 -27.4101 -27.4101 -27.3979 -27.3979 -27.3726 -27.3726 -27.3539 -27.3539 -27.3192 -27.3192 -27.3026 -27.3026 -27.2999 -27.2999 -27.2855 -27.2855 -24.1883 -24.1883 -24.1840 -24.1840 -5.2416 -5.2416 -5.2366 -5.2366 -3.8287 -3.8287 -3.8180 -3.8180 -3.8153 -3.8153 -3.8139 -3.8139 6.7556 6.7556 8.2286 8.2286 8.6524 8.6524 8.6926 8.6926 10.4571 10.4571 10.4581 10.4581 10.5721 10.5721 11.2065 11.2065 11.2335 11.2335 11.7012 11.7012 11.8116 11.8116 11.8902 11.8902 11.8997 11.8997 12.5004 12.5004 12.7962 12.7962 13.1408 13.1408 13.3004 13.3004 13.3725 13.3725 13.4603 13.4603 13.5267 13.5267 13.5281 13.5281 13.5945 13.5945 13.7644 13.7644 14.0780 14.0780 14.0882 14.0882 14.1740 14.1740 14.1937 14.1937 14.2265 14.2265 14.3570 14.3570 14.4213 14.4213 14.8856 14.8856 15.5345 15.5345 15.6470 15.6470 15.6554 15.6554 15.7654 15.7654 15.9896 15.9896 16.0506 16.0506 16.1327 16.1327 16.2684 16.2684 16.4497 16.4497 16.4673 16.4673 16.4719 16.4719 16.4863 16.4863 16.8304 16.8304 16.9358 16.9358 17.0063 17.0063 17.0217 17.0217 17.1358 17.1358 17.2217 17.2217 17.2292 17.2292 17.7287 17.7287 17.7601 17.7601 17.8054 17.8054 19.4082 19.4082 19.5390 19.5390 19.5535 19.5535 19.5908 19.5908 20.4910 20.4910 20.7162 20.7162 21.0103 21.0103 21.0202 21.0202 21.7737 21.7737 22.2149 22.2149 22.2487 22.2487 22.2590 22.2590 22.3549 22.3549 22.3920 22.3920 22.4514 22.4514 22.8830 22.8830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2390 ( 9721 PWs) bands (ev): -60.7827 -60.7827 -60.7802 -60.7802 -60.7529 -60.7529 -60.7505 -60.7505 -60.7226 -60.7226 -60.7226 -60.7226 -60.7178 -60.7178 -60.7178 -60.7178 -31.4328 -31.4328 -31.4295 -31.4295 -31.4165 -31.4165 -31.4129 -31.4129 -31.3583 -31.3583 -31.3494 -31.3494 -31.2808 -31.2808 -31.2707 -31.2707 -27.7081 -27.7081 -27.7019 -27.7019 -27.6522 -27.6522 -27.6487 -27.6487 -27.5115 -27.5115 -27.5067 -27.5067 -27.4991 -27.4991 -27.4850 -27.4850 -27.4005 -27.4005 -27.3865 -27.3865 -27.3788 -27.3788 -27.3623 -27.3623 -27.3161 -27.3161 -27.3093 -27.3093 -27.2935 -27.2935 -27.2877 -27.2877 -24.1872 -24.1872 -24.1850 -24.1850 -5.2405 -5.2405 -5.2380 -5.2380 -3.8258 -3.8258 -3.8197 -3.8197 -3.8162 -3.8162 -3.8147 -3.8147 7.0389 7.0389 7.7303 7.7303 8.6712 8.6712 8.7082 8.7082 10.3905 10.3905 10.3907 10.3907 11.0177 11.0177 11.1610 11.1610 11.1703 11.1703 11.5765 11.5765 11.7633 11.7633 12.1643 12.1643 12.1698 12.1698 12.1977 12.1977 12.8500 12.8500 12.9111 12.9111 12.9299 12.9299 13.2058 13.2058 13.4216 13.4216 13.4597 13.4597 13.7300 13.7300 13.7773 13.7773 13.8792 13.8792 14.0639 14.0639 14.1305 14.1305 14.2422 14.2422 14.5453 14.5453 14.5990 14.5990 14.6169 14.6169 14.6586 14.6586 14.9781 14.9781 15.2956 15.2956 15.3342 15.3342 15.3776 15.3776 15.4404 15.4404 15.9073 15.9073 15.9776 15.9776 16.1187 16.1187 16.2230 16.2230 16.3698 16.3698 16.4548 16.4548 16.4642 16.4642 16.5483 16.5483 16.5750 16.5750 16.6333 16.6333 16.7685 16.7685 16.7945 16.7945 16.9212 16.9212 17.9329 17.9329 18.0041 18.0041 18.1993 18.1993 18.2022 18.2022 18.3466 18.3466 18.9978 18.9978 19.0296 19.0296 19.8253 19.8253 19.9056 19.9056 19.9196 19.9196 20.0271 20.0271 20.5735 20.5735 20.6913 20.6913 20.7321 20.7321 22.2796 22.2796 22.2953 22.2953 22.3210 22.3210 22.5744 22.5744 22.6217 22.6217 22.6960 22.6960 22.7046 22.7046 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 0.7560 0.7560 0.7144 0.7144 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 k = 0.0000 0.2500-0.0000 ( 9700 PWs) bands (ev): -60.7797 -60.7797 -60.7758 -60.7758 -60.7515 -60.7515 -60.7472 -60.7472 -60.7285 -60.7285 -60.7238 -60.7238 -60.7219 -60.7219 -60.7185 -60.7185 -31.4291 -31.4291 -31.4188 -31.4188 -31.4141 -31.4141 -31.4001 -31.4001 -31.3647 -31.3647 -31.3494 -31.3494 -31.2928 -31.2928 -31.2764 -31.2764 -27.7036 -27.7036 -27.6842 -27.6842 -27.6392 -27.6392 -27.6133 -27.6133 -27.5193 -27.5193 -27.5096 -27.5096 -27.4944 -27.4944 -27.4783 -27.4783 -27.4057 -27.4057 -27.3976 -27.3976 -27.3795 -27.3795 -27.3629 -27.3629 -27.3489 -27.3489 -27.3253 -27.3253 -27.3054 -27.3054 -27.2918 -27.2918 -24.1873 -24.1873 -24.1843 -24.1843 -5.2417 -5.2417 -5.2381 -5.2381 -3.8275 -3.8275 -3.8201 -3.8201 -3.8186 -3.8186 -3.8149 -3.8149 7.0573 7.0573 8.3332 8.3332 8.4347 8.4347 8.7041 8.7041 10.3415 10.3415 10.3584 10.3584 10.5904 10.5904 11.1350 11.1350 11.4752 11.4752 11.8695 11.8695 11.9542 11.9542 12.1184 12.1184 12.2575 12.2575 12.5772 12.5772 12.7899 12.7899 13.0256 13.0256 13.0961 13.0961 13.2702 13.2702 13.3862 13.3862 13.4482 13.4482 13.4990 13.4990 13.5647 13.5647 13.6544 13.6544 13.7251 13.7251 13.9927 13.9927 14.3674 14.3674 14.4884 14.4884 14.5457 14.5457 14.6116 14.6116 14.7334 14.7334 14.9090 14.9090 15.0578 15.0578 15.1300 15.1300 15.5654 15.5654 15.6039 15.6039 15.7165 15.7165 15.8890 15.8890 15.9657 15.9657 16.0339 16.0339 16.2294 16.2294 16.3668 16.3668 16.5212 16.5212 16.5396 16.5396 16.5742 16.5742 16.7365 16.7365 16.7575 16.7575 16.9038 16.9038 16.9855 16.9855 17.4973 17.4973 17.8013 17.8013 17.9588 17.9588 18.0137 18.0137 18.3884 18.3884 19.1858 19.1858 19.3157 19.3157 19.4059 19.4059 19.5527 19.5527 19.7545 19.7545 20.6509 20.6509 20.8206 20.8206 21.3890 21.3890 21.6501 21.6501 21.7922 21.7922 22.1591 22.1591 22.3796 22.3796 22.5445 22.5445 22.6237 22.6237 22.9770 22.9770 23.1863 23.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2390 ( 9669 PWs) bands (ev): -60.7789 -60.7789 -60.7768 -60.7768 -60.7505 -60.7505 -60.7479 -60.7479 -60.7286 -60.7286 -60.7238 -60.7238 -60.7219 -60.7219 -60.7184 -60.7184 -31.4289 -31.4289 -31.4197 -31.4197 -31.4135 -31.4135 -31.3997 -31.3997 -31.3624 -31.3624 -31.3530 -31.3530 -31.2882 -31.2882 -31.2799 -31.2799 -27.7029 -27.7029 -27.6849 -27.6849 -27.6394 -27.6394 -27.6131 -27.6131 -27.5189 -27.5189 -27.5062 -27.5062 -27.4974 -27.4974 -27.4800 -27.4800 -27.4057 -27.4057 -27.3891 -27.3891 -27.3844 -27.3844 -27.3663 -27.3663 -27.3483 -27.3483 -27.3258 -27.3258 -27.3047 -27.3047 -27.2920 -27.2920 -24.1865 -24.1865 -24.1850 -24.1850 -5.2409 -5.2409 -5.2391 -5.2391 -3.8278 -3.8278 -3.8236 -3.8236 -3.8165 -3.8165 -3.8136 -3.8136 7.3120 7.3120 7.9202 7.9202 8.4983 8.4983 8.6415 8.6415 10.3556 10.3556 10.5244 10.5244 10.5360 10.5360 11.0899 11.0899 11.5789 11.5789 11.8669 11.8669 11.9547 11.9547 12.0763 12.0763 12.3517 12.3517 12.3841 12.3841 12.8826 12.8826 12.9328 12.9328 13.0235 13.0235 13.2531 13.2531 13.3289 13.3289 13.5327 13.5327 13.6890 13.6890 13.7283 13.7283 13.8392 13.8392 13.9274 13.9274 14.0575 14.0575 14.1293 14.1293 14.2645 14.2645 14.3460 14.3460 14.5507 14.5507 14.7863 14.7863 14.9428 14.9428 15.0212 15.0212 15.2579 15.2579 15.3776 15.3776 15.4684 15.4684 15.7533 15.7533 15.8170 15.8170 15.9424 15.9424 16.1573 16.1573 16.2440 16.2440 16.2988 16.2988 16.3967 16.3967 16.5744 16.5744 16.6944 16.6944 16.8281 16.8281 16.9830 16.9830 17.1203 17.1203 17.2321 17.2321 17.6151 17.6151 17.6864 17.6864 17.9971 17.9971 18.1931 18.1931 18.6193 18.6193 18.9054 18.9054 18.9456 18.9456 19.3810 19.3810 19.4756 19.4756 19.5959 19.5959 20.2956 20.2956 20.5435 20.5435 20.6402 20.6402 21.1913 21.1913 22.1783 22.1783 22.2743 22.2743 22.3290 22.3290 22.7092 22.7092 22.8609 22.8609 22.9073 22.9073 23.0996 23.0996 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 0.8302 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 9708 PWs) bands (ev): -60.7743 -60.7743 -60.7743 -60.7743 -60.7421 -60.7421 -60.7421 -60.7421 -60.7371 -60.7371 -60.7371 -60.7371 -60.7202 -60.7202 -60.7202 -60.7202 -31.4233 -31.4233 -31.4233 -31.4233 -31.3857 -31.3857 -31.3857 -31.3857 -31.3676 -31.3676 -31.3676 -31.3676 -31.2934 -31.2934 -31.2934 -31.2934 -27.6904 -27.6904 -27.6904 -27.6904 -27.5667 -27.5667 -27.5667 -27.5667 -27.5450 -27.5450 -27.5450 -27.5450 -27.4697 -27.4697 -27.4697 -27.4697 -27.4227 -27.4227 -27.4227 -27.4227 -27.3841 -27.3841 -27.3841 -27.3841 -27.3577 -27.3577 -27.3577 -27.3577 -27.2991 -27.2991 -27.2991 -27.2991 -24.1855 -24.1855 -24.1855 -24.1855 -5.2407 -5.2407 -5.2407 -5.2407 -3.8262 -3.8262 -3.8262 -3.8262 -3.8170 -3.8170 -3.8170 -3.8170 7.7808 7.7808 7.7808 7.7808 8.5709 8.5709 8.5709 8.5709 10.2147 10.2147 10.2147 10.2147 10.8859 10.8859 10.8859 10.8859 11.9729 11.9729 11.9729 11.9729 12.2806 12.2806 12.2806 12.2806 12.6664 12.6664 12.6664 12.6664 12.7548 12.7548 12.7548 12.7548 12.8971 12.8971 12.8971 12.8971 13.2328 13.2328 13.2328 13.2328 13.5162 13.5162 13.5162 13.5162 13.8812 13.8812 13.8812 13.8812 14.3337 14.3337 14.3337 14.3337 14.4530 14.4530 14.4530 14.4530 14.9314 14.9314 14.9314 14.9314 15.0521 15.0521 15.0521 15.0521 15.1634 15.1634 15.1634 15.1634 15.4069 15.4069 15.4069 15.4069 15.4596 15.4596 15.4596 15.4596 15.9678 15.9678 15.9678 15.9678 16.3131 16.3131 16.3131 16.3131 16.4009 16.4009 16.4009 16.4009 16.6176 16.6176 16.6176 16.6176 16.7589 16.7589 16.7589 16.7589 18.0278 18.0278 18.0278 18.0278 18.3261 18.3261 18.3261 18.3261 18.9028 18.9028 18.9028 18.9028 19.0967 19.0967 19.0967 19.0967 19.7385 19.7385 19.7385 19.7385 20.7099 20.7099 20.7099 20.7099 20.8344 20.8344 20.8344 20.8344 22.3263 22.3263 22.3263 22.3263 22.6688 22.6688 22.6688 22.6688 22.8650 22.8650 22.8650 22.8650 23.1202 23.1202 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 0.0003 0.0003 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 k = 0.0000-0.5000 0.2390 ( 9714 PWs) bands (ev): -60.7742 -60.7742 -60.7742 -60.7742 -60.7421 -60.7421 -60.7421 -60.7421 -60.7371 -60.7371 -60.7371 -60.7371 -60.7202 -60.7202 -60.7202 -60.7202 -31.4233 -31.4233 -31.4233 -31.4233 -31.3859 -31.3859 -31.3859 -31.3859 -31.3673 -31.3673 -31.3673 -31.3673 -31.2935 -31.2935 -31.2935 -31.2935 -27.6903 -27.6903 -27.6903 -27.6903 -27.5689 -27.5689 -27.5689 -27.5689 -27.5424 -27.5424 -27.5424 -27.5424 -27.4690 -27.4690 -27.4690 -27.4690 -27.4216 -27.4216 -27.4216 -27.4216 -27.3890 -27.3890 -27.3890 -27.3890 -27.3552 -27.3552 -27.3552 -27.3552 -27.2989 -27.2989 -27.2989 -27.2989 -24.1855 -24.1855 -24.1855 -24.1855 -5.2408 -5.2408 -5.2408 -5.2408 -3.8293 -3.8293 -3.8293 -3.8293 -3.8141 -3.8141 -3.8141 -3.8141 7.9502 7.9502 7.9502 7.9502 8.3394 8.3394 8.3394 8.3394 10.3098 10.3098 10.3098 10.3098 10.8347 10.8347 10.8347 10.8347 11.8308 11.8308 11.8308 11.8308 12.2470 12.2470 12.2470 12.2470 12.7532 12.7532 12.7532 12.7532 12.8756 12.8756 12.8756 12.8756 12.9738 12.9738 12.9738 12.9738 13.3537 13.3537 13.3537 13.3537 13.7318 13.7318 13.7318 13.7318 13.8855 13.8855 13.8855 13.8855 14.0510 14.0510 14.0510 14.0510 14.1904 14.1904 14.1904 14.1904 14.7258 14.7258 14.7258 14.7258 14.8771 14.8771 14.8771 14.8771 15.1834 15.1834 15.1834 15.1834 15.3761 15.3761 15.3761 15.3761 15.5368 15.5368 15.5368 15.5368 15.9501 15.9501 15.9501 15.9501 16.6921 16.6921 16.6921 16.6921 16.7932 16.7932 16.7932 16.7932 16.8536 16.8536 16.8536 16.8536 17.0359 17.0359 17.0359 17.0359 17.8701 17.8701 17.8701 17.8701 18.0524 18.0524 18.0524 18.0524 18.7603 18.7603 18.7603 18.7603 18.9251 18.9251 18.9251 18.9251 19.3130 19.3130 19.3130 19.3130 20.5029 20.5029 20.5029 20.5029 20.7855 20.7855 20.7855 20.7855 22.3511 22.3511 22.3511 22.3511 22.8416 22.8416 22.8416 22.8416 22.8798 22.8798 22.8799 22.8799 23.4510 23.4510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 9691 PWs) bands (ev): -60.7751 -60.7751 -60.7717 -60.7717 -60.7494 -60.7494 -60.7461 -60.7461 -60.7297 -60.7297 -60.7264 -60.7264 -60.7259 -60.7259 -60.7227 -60.7227 -31.4195 -31.4195 -31.4081 -31.4081 -31.4075 -31.4075 -31.3972 -31.3972 -31.3653 -31.3653 -31.3539 -31.3539 -31.3011 -31.3011 -31.2873 -31.2873 -27.6859 -27.6859 -27.6511 -27.6511 -27.6407 -27.6407 -27.5940 -27.5940 -27.5221 -27.5221 -27.5068 -27.5068 -27.4902 -27.4902 -27.4869 -27.4869 -27.4042 -27.4042 -27.3975 -27.3975 -27.3770 -27.3770 -27.3763 -27.3763 -27.3548 -27.3548 -27.3404 -27.3404 -27.3275 -27.3275 -27.3152 -27.3152 -24.1866 -24.1866 -24.1844 -24.1844 -5.2419 -5.2419 -5.2393 -5.2393 -3.8265 -3.8265 -3.8217 -3.8217 -3.8209 -3.8209 -3.8168 -3.8168 7.3318 7.3318 8.3746 8.3746 8.4290 8.4290 8.7183 8.7183 10.2411 10.2411 10.3354 10.3354 10.5784 10.5784 10.9765 10.9765 11.5674 11.5674 11.9516 11.9516 12.1923 12.1923 12.3636 12.3636 12.6380 12.6380 12.6662 12.6662 12.8827 12.8827 12.9177 12.9177 13.0087 13.0087 13.0857 13.0857 13.3057 13.3057 13.5173 13.5173 13.5386 13.5386 13.6246 13.6246 13.7147 13.7147 13.8009 13.8009 13.8407 13.8407 13.9582 13.9582 14.5018 14.5018 14.5305 14.5305 14.7027 14.7027 14.7341 14.7341 14.9562 14.9562 15.0196 15.0196 15.1554 15.1554 15.2447 15.2447 15.2991 15.2991 15.3889 15.3889 15.7539 15.7539 15.8538 15.8538 16.1423 16.1423 16.1825 16.1825 16.2215 16.2215 16.2468 16.2468 16.3322 16.3322 16.4780 16.4780 16.7550 16.7550 16.7915 16.7915 16.8747 16.8747 16.9096 16.9096 17.4308 17.4308 17.7384 17.7384 18.3586 18.3586 18.3963 18.3963 18.5180 18.5180 18.6997 18.6997 18.9789 18.9789 19.7697 19.7697 19.8771 19.8771 19.9062 19.9062 20.8620 20.8620 21.2847 21.2847 21.3749 21.3749 21.6399 21.6399 21.7757 21.7757 21.7871 21.7871 21.8903 21.8903 22.1494 22.1494 22.6653 22.6653 23.1141 23.1141 23.1414 23.1414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2390 ( 9696 PWs) bands (ev): -60.7743 -60.7743 -60.7727 -60.7727 -60.7485 -60.7485 -60.7468 -60.7468 -60.7293 -60.7293 -60.7280 -60.7280 -60.7244 -60.7244 -60.7231 -60.7231 -31.4186 -31.4186 -31.4127 -31.4127 -31.4027 -31.4027 -31.3980 -31.3980 -31.3632 -31.3632 -31.3571 -31.3571 -31.2973 -31.2973 -31.2902 -31.2902 -27.6854 -27.6854 -27.6519 -27.6519 -27.6405 -27.6405 -27.5938 -27.5938 -27.5241 -27.5241 -27.5013 -27.5013 -27.4977 -27.4977 -27.4812 -27.4812 -27.4080 -27.4080 -27.3937 -27.3937 -27.3847 -27.3847 -27.3710 -27.3710 -27.3535 -27.3535 -27.3382 -27.3382 -27.3314 -27.3314 -27.3142 -27.3142 -24.1860 -24.1860 -24.1849 -24.1849 -5.2414 -5.2414 -5.2400 -5.2400 -3.8277 -3.8277 -3.8247 -3.8247 -3.8182 -3.8182 -3.8158 -3.8158 7.5581 7.5581 8.0861 8.0861 8.4479 8.4479 8.6225 8.6225 10.3448 10.3448 10.3534 10.3534 10.6364 10.6364 10.8602 10.8602 11.8339 11.8339 12.0100 12.0100 12.1511 12.1511 12.2894 12.2894 12.3568 12.3568 12.5820 12.5820 12.8044 12.8044 13.0067 13.0067 13.0577 13.0577 13.1788 13.1788 13.3580 13.3580 13.4060 13.4060 13.5326 13.5326 13.7658 13.7658 13.8095 13.8095 13.8573 13.8573 13.9999 13.9999 14.1480 14.1480 14.2558 14.2558 14.3017 14.3017 14.5770 14.5770 14.6337 14.6337 14.6987 14.6987 14.8911 14.8911 15.2831 15.2831 15.4225 15.4225 15.4700 15.4700 15.5670 15.5670 15.7554 15.7554 15.9101 15.9101 15.9992 15.9992 16.1885 16.1885 16.2260 16.2260 16.2814 16.2814 16.3640 16.3640 16.5133 16.5133 16.6824 16.6824 16.8080 16.8080 16.9407 16.9407 17.0236 17.0236 17.7215 17.7215 18.0438 18.0438 18.2032 18.2032 18.3779 18.3779 18.4382 18.4382 18.9014 18.9014 19.1048 19.1048 19.2842 19.2842 19.5026 19.5026 19.7529 19.7529 20.4224 20.4224 20.5602 20.5602 21.0912 21.0912 21.6323 21.6323 21.6581 21.6581 21.8086 21.8086 22.4550 22.4550 22.7495 22.7495 22.8108 22.8108 23.0402 23.0402 23.2376 23.2376 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 0.6997 0.6997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 9690 PWs) bands (ev): -60.7686 -60.7686 -60.7686 -60.7686 -60.7415 -60.7415 -60.7415 -60.7415 -60.7381 -60.7381 -60.7381 -60.7381 -60.7253 -60.7253 -60.7253 -60.7253 -31.4129 -31.4129 -31.4091 -31.4091 -31.3841 -31.3841 -31.3791 -31.3791 -31.3696 -31.3696 -31.3687 -31.3687 -31.3064 -31.3064 -31.3046 -31.3046 -27.6655 -27.6655 -27.6540 -27.6540 -27.5810 -27.5810 -27.5650 -27.5650 -27.5381 -27.5381 -27.5290 -27.5290 -27.4789 -27.4789 -27.4715 -27.4715 -27.4209 -27.4209 -27.4194 -27.4194 -27.3841 -27.3841 -27.3818 -27.3818 -27.3673 -27.3673 -27.3656 -27.3656 -27.3318 -27.3318 -27.3283 -27.3283 -24.1853 -24.1853 -24.1851 -24.1851 -5.2416 -5.2416 -5.2411 -5.2411 -3.8273 -3.8273 -3.8258 -3.8258 -3.8195 -3.8195 -3.8181 -3.8181 7.9538 7.9538 7.9552 7.9552 8.6259 8.6259 8.6285 8.6285 10.1280 10.1280 10.1330 10.1330 10.8233 10.8233 10.8313 10.8313 12.1178 12.1178 12.1461 12.1461 12.2117 12.2117 12.2246 12.2246 12.7296 12.7296 12.7607 12.7607 12.8771 12.8771 12.8865 12.8865 13.1330 13.1330 13.1601 13.1601 13.2940 13.2940 13.2993 13.2993 13.4450 13.4450 13.4539 13.4539 13.8998 13.8998 13.9097 13.9097 14.0101 14.0101 14.0238 14.0238 14.4088 14.4088 14.4352 14.4352 14.7287 14.7287 14.7620 14.7620 14.8531 14.8531 14.9131 14.9131 15.1363 15.1363 15.1476 15.1476 15.2602 15.2602 15.3005 15.3005 15.5352 15.5352 15.5831 15.5831 15.8014 15.8014 15.8347 15.8347 16.0360 16.0360 16.1037 16.1037 16.3702 16.3702 16.4252 16.4252 16.5738 16.5738 16.5953 16.5953 16.6498 16.6498 16.7143 16.7143 17.7809 17.7809 17.8364 17.8364 18.2067 18.2067 18.2257 18.2257 19.0269 19.0269 19.0431 19.0431 19.5392 19.5392 19.5480 19.5480 20.2817 20.2817 20.3037 20.3037 20.8666 20.8666 20.8900 20.8900 21.0916 21.0916 21.1178 21.1178 21.7488 21.7488 21.8018 21.8018 22.3310 22.3310 22.3549 22.3549 22.5280 22.5280 22.5631 22.5631 22.9991 22.9991 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 0.6429 0.6429 0.3079 0.3079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2390 ( 9708 PWs) bands (ev): -60.7686 -60.7686 -60.7686 -60.7686 -60.7416 -60.7416 -60.7416 -60.7416 -60.7381 -60.7381 -60.7381 -60.7381 -60.7253 -60.7253 -60.7253 -60.7253 -31.4129 -31.4129 -31.4090 -31.4090 -31.3843 -31.3843 -31.3794 -31.3794 -31.3693 -31.3693 -31.3684 -31.3684 -31.3065 -31.3065 -31.3047 -31.3047 -27.6653 -27.6653 -27.6539 -27.6539 -27.5818 -27.5818 -27.5658 -27.5658 -27.5364 -27.5364 -27.5288 -27.5288 -27.4781 -27.4781 -27.4720 -27.4720 -27.4201 -27.4201 -27.4183 -27.4183 -27.3891 -27.3891 -27.3860 -27.3860 -27.3630 -27.3630 -27.3625 -27.3625 -27.3326 -27.3326 -27.3285 -27.3285 -24.1852 -24.1852 -24.1851 -24.1851 -5.2417 -5.2417 -5.2412 -5.2412 -3.8281 -3.8281 -3.8277 -3.8277 -3.8178 -3.8178 -3.8175 -3.8175 8.0982 8.0982 8.0991 8.0991 8.4286 8.4286 8.4292 8.4292 10.2153 10.2153 10.2249 10.2249 10.7716 10.7716 10.7844 10.7844 12.1401 12.1401 12.1505 12.1505 12.3105 12.3105 12.3273 12.3273 12.6650 12.6650 12.6832 12.6832 12.7679 12.7679 12.7756 12.7756 13.1512 13.1512 13.1525 13.1525 13.3881 13.3881 13.4043 13.4043 13.5923 13.5923 13.5976 13.5976 13.7522 13.7522 13.7732 13.7732 14.0179 14.0179 14.0640 14.0640 14.2362 14.2362 14.2479 14.2479 14.5810 14.5810 14.6070 14.6070 14.9374 14.9374 14.9450 14.9450 15.1126 15.1126 15.1234 15.1234 15.3969 15.3969 15.4174 15.4174 15.6136 15.6136 15.6164 15.6164 15.8087 15.8087 15.8701 15.8701 16.0548 16.0548 16.1120 16.1120 16.3612 16.3612 16.3805 16.3805 16.6194 16.6194 16.6631 16.6631 16.8922 16.8922 16.9056 16.9056 17.7608 17.7608 17.8418 17.8418 18.4458 18.4458 18.4719 18.4719 19.1936 19.1936 19.2315 19.2315 19.3255 19.3255 19.3494 19.3494 19.4496 19.4496 19.4936 19.4936 20.4365 20.4365 20.5438 20.5438 21.1905 21.1905 21.1988 21.1988 21.9866 21.9866 22.0049 22.0049 22.5003 22.5003 22.5099 22.5099 22.9894 22.9894 22.9923 22.9923 23.1252 23.1252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 9704 PWs) bands (ev): -60.7606 -60.7606 -60.7606 -60.7606 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7312 -60.7312 -60.7312 -60.7312 -31.3991 -31.3991 -31.3991 -31.3991 -31.3729 -31.3729 -31.3729 -31.3729 -31.3690 -31.3690 -31.3690 -31.3690 -31.3235 -31.3235 -31.3235 -31.3235 -27.6163 -27.6163 -27.6163 -27.6163 -27.5881 -27.5881 -27.5881 -27.5881 -27.5061 -27.5061 -27.5061 -27.5061 -27.4901 -27.4901 -27.4901 -27.4901 -27.4228 -27.4228 -27.4228 -27.4228 -27.3966 -27.3966 -27.3966 -27.3966 -27.3662 -27.3662 -27.3662 -27.3662 -27.3607 -27.3607 -27.3607 -27.3607 -24.1849 -24.1849 -24.1849 -24.1849 -5.2420 -5.2420 -5.2420 -5.2420 -3.8284 -3.8284 -3.8284 -3.8284 -3.8191 -3.8191 -3.8191 -3.8191 8.1690 8.1690 8.1690 8.1690 8.6863 8.6863 8.6863 8.6863 9.8911 9.8911 9.8911 9.8911 10.9449 10.9449 10.9449 10.9449 12.0380 12.0380 12.0380 12.0380 12.5921 12.5921 12.5921 12.5921 12.6958 12.6958 12.6958 12.6958 12.8570 12.8570 12.8570 12.8570 13.2105 13.2105 13.2105 13.2105 13.5034 13.5034 13.5034 13.5034 13.5526 13.5526 13.5526 13.5526 13.8437 13.8437 13.8437 13.8437 14.1231 14.1231 14.1231 14.1231 14.1784 14.1784 14.1784 14.1784 14.3219 14.3219 14.3219 14.3219 14.9300 14.9300 14.9300 14.9300 15.1302 15.1302 15.1302 15.1302 15.1916 15.1916 15.1916 15.1916 15.5532 15.5532 15.5532 15.5532 15.6367 15.6367 15.6367 15.6367 15.7802 15.7802 15.7802 15.7802 16.3009 16.3009 16.3009 16.3009 16.4431 16.4431 16.4431 16.4431 16.7115 16.7115 16.7115 16.7115 17.6139 17.6139 17.6139 17.6139 17.8974 17.8974 17.8974 17.8974 19.7949 19.7949 19.7949 19.7949 20.3541 20.3541 20.3541 20.3541 20.5817 20.5817 20.5817 20.5817 20.8884 20.8884 20.8884 20.8884 21.1785 21.1785 21.1785 21.1785 21.4383 21.4383 21.4383 21.4383 21.9838 21.9838 21.9838 21.9838 22.2061 22.2061 22.2061 22.2061 22.7778 22.7778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2390 ( 9696 PWs) bands (ev): -60.7606 -60.7606 -60.7606 -60.7606 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7409 -60.7312 -60.7312 -60.7312 -60.7312 -31.3990 -31.3990 -31.3990 -31.3990 -31.3728 -31.3728 -31.3728 -31.3728 -31.3692 -31.3692 -31.3692 -31.3692 -31.3236 -31.3236 -31.3236 -31.3236 -27.6160 -27.6160 -27.6160 -27.6160 -27.5879 -27.5879 -27.5879 -27.5879 -27.5047 -27.5047 -27.5047 -27.5047 -27.4931 -27.4931 -27.4931 -27.4931 -27.4217 -27.4217 -27.4217 -27.4217 -27.3948 -27.3948 -27.3948 -27.3948 -27.3669 -27.3669 -27.3669 -27.3669 -27.3616 -27.3616 -27.3616 -27.3616 -24.1849 -24.1849 -24.1849 -24.1849 -5.2420 -5.2420 -5.2420 -5.2420 -3.8265 -3.8265 -3.8265 -3.8265 -3.8212 -3.8212 -3.8212 -3.8212 8.2738 8.2738 8.2738 8.2738 8.5277 8.5277 8.5277 8.5277 10.0144 10.0144 10.0144 10.0144 10.8338 10.8338 10.8338 10.8338 12.2977 12.2977 12.2977 12.2977 12.6813 12.6813 12.6813 12.6813 12.7469 12.7469 12.7469 12.7469 12.8386 12.8386 12.8386 12.8386 12.9470 12.9470 12.9470 12.9470 13.0595 13.0595 13.0595 13.0595 13.7112 13.7112 13.7112 13.7112 13.7850 13.7850 13.7850 13.7850 14.1120 14.1120 14.1120 14.1120 14.2313 14.2313 14.2313 14.2313 14.4400 14.4400 14.4400 14.4400 15.0337 15.0337 15.0337 15.0337 15.1948 15.1948 15.1948 15.1948 15.3710 15.3710 15.3710 15.3710 15.5224 15.5224 15.5224 15.5224 15.5788 15.5788 15.5788 15.5788 15.8451 15.8451 15.8451 15.8451 16.0131 16.0131 16.0131 16.0131 16.4159 16.4159 16.4159 16.4159 16.4758 16.4758 16.4758 16.4758 18.1279 18.1279 18.1279 18.1279 18.2855 18.2855 18.2855 18.2855 19.3663 19.3663 19.3663 19.3663 20.2472 20.2472 20.2472 20.2472 20.3522 20.3522 20.3522 20.3522 20.5117 20.5117 20.5117 20.5117 20.8834 20.8834 20.8834 20.8834 21.6502 21.6502 21.6502 21.6502 22.3872 22.3872 22.3872 22.3872 22.7622 22.7622 22.7624 22.7624 22.8624 22.8624 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 0.9983 0.9983 0.9983 0.9983 0.0055 0.0055 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.2147 ev ! total energy = -2030.08101363 Ry Harris-Foulkes estimate = -2030.08101363 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -665.18697721 Ry hartree contribution = 442.68129037 Ry xc contribution = -297.36781734 Ry ewald contribution = -1510.20683787 Ry smearing contrib. (-TS) = -0.00067158 Ry convergence has been achieved in 9 iterations Writing output data file YxBRhx4.save init_run : 4.78s CPU 4.92s WALL ( 1 calls) electrons : 120.21s CPU 121.40s WALL ( 1 calls) Called by init_run: wfcinit : 3.59s CPU 3.64s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 106.18s CPU 107.14s WALL ( 10 calls) sum_band : 12.59s CPU 12.73s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.41s CPU 1.44s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 252 calls) cegterg : 104.14s CPU 105.00s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.78s WALL ( 120 calls) addusdens : 0.66s CPU 0.67s WALL ( 10 calls) Called by *egterg: h_psi : 51.77s CPU 52.64s WALL ( 497 calls) s_psi : 9.15s CPU 9.15s WALL ( 497 calls) g_psi : 0.08s CPU 0.07s WALL ( 365 calls) cdiaghg : 33.71s CPU 33.82s WALL ( 473 calls) cegterg:over : 5.30s CPU 5.27s WALL ( 365 calls) cegterg:upda : 3.14s CPU 3.15s WALL ( 365 calls) cegterg:last : 1.43s CPU 1.43s WALL ( 120 calls) cdiaghg:chol : 1.76s CPU 1.85s WALL ( 473 calls) cdiaghg:inve : 1.55s CPU 1.55s WALL ( 473 calls) cdiaghg:para : 2.94s CPU 2.90s WALL ( 946 calls) Called by h_psi: h_psi:vloc : 37.90s CPU 38.73s WALL ( 497 calls) h_psi:vnl : 13.76s CPU 13.78s WALL ( 497 calls) add_vuspsi : 7.18s CPU 7.17s WALL ( 497 calls) General routines calbec : 9.01s CPU 9.03s WALL ( 617 calls) fft : 0.17s CPU 0.20s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 42.77s CPU 43.70s WALL ( 335404 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 30.29s CPU 30.97s WALL ( 335788 calls) PWSCF : 2m12.40s CPU 2m17.85s WALL This run was terminated on: 21:19:24 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=