Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:17:14 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 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 64 34 9 1882 718 111 Max 65 35 11 1887 737 114 Sum 4669 2469 717 135759 52219 8109 bravais-lattice index = 14 lattice parameter (alat) = 13.4360 a.u. unit-cell volume = 1371.3925 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 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)= 13.435952 celldm(2)= 1.000000 celldm(3)= 0.565401 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 0.565401 ) 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 1.768657 ) PseudoPot. # 1 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. # 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 B 3.00 10.81100 B( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2526652), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5053305), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7579957), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2526652), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5053305), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7579957), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2526652), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5053305), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7579957), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2526652), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5053305), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7579957), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2526652), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5053305), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7579957), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2526652), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5053305), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7579957), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 135759 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 52219 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 192, 110) NL pseudopotentials 0.53 Mb ( 96, 360) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1884) G-vector shells 0.01 Mb ( 942) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 192, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.21 Mb ( 360, 2, 110) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.97921, renormalised to 92.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -434.60633823 Ry Harris-Foulkes estimate = -436.29469505 Ry estimated scf accuracy < 2.30213845 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 4.6 total cpu time spent up to now is 38.5 secs total energy = -434.85512870 Ry Harris-Foulkes estimate = -436.18997105 Ry estimated scf accuracy < 2.67991726 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 3.1 total cpu time spent up to now is 52.3 secs total energy = -435.54082545 Ry Harris-Foulkes estimate = -435.59406317 Ry estimated scf accuracy < 0.13461370 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 5.1 total cpu time spent up to now is 66.9 secs total energy = -435.56150127 Ry Harris-Foulkes estimate = -435.57100255 Ry estimated scf accuracy < 0.02186809 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 4.3 total cpu time spent up to now is 81.2 secs total energy = -435.56598199 Ry Harris-Foulkes estimate = -435.56614160 Ry estimated scf accuracy < 0.00063819 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.94E-07, avg # of iterations = 7.2 total cpu time spent up to now is 99.8 secs total energy = -435.56617759 Ry Harris-Foulkes estimate = -435.56627110 Ry estimated scf accuracy < 0.00022697 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 2.1 total cpu time spent up to now is 111.5 secs total energy = -435.56621032 Ry Harris-Foulkes estimate = -435.56622111 Ry estimated scf accuracy < 0.00002254 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 124.4 secs total energy = -435.56621436 Ry Harris-Foulkes estimate = -435.56621458 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-10, avg # of iterations = 3.5 total cpu time spent up to now is 140.1 secs total energy = -435.56621460 Ry Harris-Foulkes estimate = -435.56621460 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 2.6 total cpu time spent up to now is 153.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6475 PWs) bands (ev): -30.1982 -30.1982 -30.1711 -30.1711 -30.1711 -30.1711 -30.1623 -30.1623 -11.3177 -11.3177 -11.3151 -11.3151 -11.2761 -11.2761 -11.1903 -11.1903 -10.0065 -10.0065 -9.9900 -9.9900 -9.9370 -9.9370 -9.8635 -9.8635 -9.7913 -9.7913 -9.7786 -9.7786 -9.7706 -9.7706 -9.6673 -9.6673 -2.5770 -2.5770 -1.8784 -1.8784 1.7189 1.7189 1.7375 1.7375 2.1199 2.1199 2.4981 2.4981 3.4335 3.4335 3.4610 3.4610 4.8103 4.8103 5.2740 5.2740 5.3972 5.3972 5.4360 5.4360 5.8042 5.8042 6.5559 6.5559 6.5635 6.5635 7.3061 7.3061 7.7548 7.7548 8.3155 8.3155 8.3201 8.3201 8.7977 8.7977 8.9690 8.9690 8.9693 8.9693 9.0682 9.0682 9.2005 9.2005 9.8257 9.8257 9.8273 9.8273 10.6764 10.6764 10.7615 10.7615 10.7646 10.7646 11.1494 11.1494 11.6469 11.6469 13.8842 13.8842 13.9204 13.9204 14.6892 14.6892 15.1920 15.1920 15.2032 15.2032 15.2232 15.2233 15.2772 15.2773 15.3217 15.3217 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 0.0000 0.0000 0.0000 0.0000 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 0.2527 ( 6512 PWs) bands (ev): -30.1969 -30.1969 -30.1698 -30.1698 -30.1698 -30.1698 -30.1611 -30.1611 -11.3219 -11.3219 -11.3194 -11.3194 -11.2818 -11.2818 -11.2023 -11.2023 -10.0115 -10.0115 -9.9878 -9.9878 -9.9441 -9.9441 -9.8838 -9.8838 -9.8146 -9.8146 -9.7890 -9.7890 -9.7809 -9.7809 -9.6651 -9.6651 -2.4485 -2.4485 -1.8672 -1.8672 1.8337 1.8337 1.8516 1.8516 2.2374 2.2374 2.4310 2.4310 3.4589 3.4589 3.4778 3.4778 3.7315 3.7315 4.1205 4.1205 5.4528 5.4528 6.6101 6.6101 6.6162 6.6162 6.8926 6.8926 6.9406 6.9406 7.2812 7.2812 7.7488 7.7488 8.1371 8.1371 8.1580 8.1580 8.5653 8.5653 8.5678 8.5678 8.8270 8.8270 9.1579 9.1579 9.2225 9.2225 9.6438 9.6438 9.6453 9.6453 10.2992 10.2992 10.5340 10.5340 11.1861 11.1861 11.1885 11.1885 12.4859 12.4859 13.9175 13.9175 13.9318 13.9318 14.0769 14.0769 14.2389 14.2389 14.2501 14.2501 14.6864 14.6864 15.5365 15.5365 15.6267 15.6481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5053 ( 6552 PWs) bands (ev): -30.1939 -30.1939 -30.1670 -30.1670 -30.1670 -30.1670 -30.1583 -30.1583 -11.3323 -11.3323 -11.3304 -11.3304 -11.2960 -11.2960 -11.2310 -11.2310 -10.0271 -10.0271 -9.9901 -9.9901 -9.9672 -9.9672 -9.9285 -9.9285 -9.8531 -9.8531 -9.8075 -9.8075 -9.7943 -9.7943 -9.6591 -9.6591 -2.1248 -2.1248 -1.8411 -1.8411 2.0674 2.0674 2.0800 2.0800 2.2760 2.2760 2.4572 2.4572 2.5981 2.5981 3.1883 3.1883 3.6001 3.6001 3.6050 3.6050 5.9102 5.9102 6.7240 6.7240 6.7262 6.7262 6.9641 6.9641 7.4911 7.4911 7.4986 7.4986 7.7034 7.7034 7.9733 7.9733 8.0093 8.0093 8.0500 8.0500 8.2583 8.2583 8.9645 8.9645 9.3059 9.3059 9.4980 9.4980 9.6018 9.6018 9.6026 9.6026 9.8103 9.8103 10.4534 10.4534 11.9568 11.9568 11.9601 11.9601 12.7592 12.7592 12.7735 12.7735 12.7894 12.7894 13.5928 13.5928 13.6354 13.6354 14.7930 14.7930 14.8052 14.8052 15.6828 15.6828 16.0606 16.0709 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 0.6927 0.6927 0.6389 0.6389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7580 ( 6520 PWs) bands (ev): -30.1915 -30.1915 -30.1647 -30.1647 -30.1647 -30.1647 -30.1561 -30.1561 -11.3415 -11.3415 -11.3404 -11.3404 -11.3088 -11.3088 -11.2558 -11.2558 -10.0442 -10.0442 -10.0010 -10.0010 -9.9906 -9.9906 -9.9630 -9.9630 -9.8705 -9.8705 -9.8154 -9.8154 -9.7972 -9.7972 -9.6536 -9.6536 -1.8191 -1.8191 -1.8078 -1.8078 1.7585 1.7585 2.1501 2.1501 2.2106 2.2106 2.2119 2.2119 2.7006 2.7006 2.8025 2.8025 3.8729 3.8729 3.8737 3.8737 6.3419 6.3419 6.5356 6.5356 6.5435 6.5435 6.8175 6.8175 7.0311 7.0311 7.0331 7.0331 7.6345 7.6345 7.7301 7.7301 7.7926 7.7926 7.9185 7.9185 8.5217 8.5217 9.1094 9.1094 9.6661 9.6661 9.6666 9.6666 9.6865 9.6865 10.1518 10.1518 10.4412 10.4412 10.7320 10.7320 11.7640 11.7640 11.8179 11.8179 11.8367 11.8367 12.9541 12.9541 13.1373 13.1373 13.1390 13.1390 14.8785 14.8785 15.0025 15.0025 15.0085 15.0085 15.3717 15.3717 15.8279 15.8308 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 ( 6498 PWs) bands (ev): -30.1946 -30.1946 -30.1759 -30.1759 -30.1694 -30.1694 -30.1628 -30.1628 -11.3179 -11.3179 -11.3087 -11.3087 -11.2657 -11.2657 -11.2024 -11.2024 -9.9965 -9.9965 -9.9916 -9.9916 -9.9140 -9.9140 -9.8566 -9.8566 -9.8126 -9.8126 -9.7845 -9.7845 -9.7655 -9.7655 -9.6930 -9.6930 -2.4775 -2.4775 -1.9827 -1.9827 1.5353 1.5353 1.8278 1.8278 1.8782 1.8782 2.7440 2.7440 3.4019 3.4019 3.9877 3.9877 4.8967 4.8967 5.2972 5.2972 5.4748 5.4748 5.6758 5.6758 5.7346 5.7346 5.7686 5.7686 6.1248 6.1248 7.2532 7.2532 7.8970 7.8970 8.3427 8.3427 8.3974 8.3974 8.4788 8.4788 8.6695 8.6695 8.9304 8.9304 9.3614 9.3614 9.5691 9.5691 10.1073 10.1073 10.1204 10.1204 10.2219 10.2219 11.0633 11.0633 11.0780 11.0780 11.2409 11.2409 12.2353 12.2353 13.1111 13.1111 13.5903 13.5903 13.9135 13.9135 14.7389 14.7389 14.8139 14.8139 14.8509 14.8509 15.0858 15.0858 15.1883 15.1883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527 ( 6509 PWs) bands (ev): -30.1933 -30.1933 -30.1747 -30.1747 -30.1682 -30.1682 -30.1616 -30.1616 -11.3221 -11.3221 -11.3133 -11.3133 -11.2721 -11.2721 -11.2134 -11.2134 -10.0025 -10.0025 -9.9897 -9.9897 -9.9225 -9.9225 -9.8752 -9.8752 -9.8317 -9.8317 -9.7981 -9.7981 -9.7751 -9.7751 -9.6914 -9.6914 -2.3632 -2.3632 -1.9510 -1.9510 1.6298 1.6298 1.9008 1.9008 2.0019 2.0019 2.6790 2.6790 3.4757 3.4757 3.7538 3.7538 4.0782 4.0782 4.0896 4.0896 5.6980 5.6980 5.8848 5.8848 6.1820 6.1820 6.8888 6.8888 6.9306 6.9306 7.2863 7.2863 7.8882 7.8882 8.1395 8.1395 8.1779 8.1779 8.3266 8.3266 8.5389 8.5389 8.6269 8.6269 8.9348 8.9348 9.5741 9.5741 9.5894 9.5894 10.2878 10.2878 10.5286 10.5286 10.5488 10.5488 11.5010 11.5010 11.5582 11.5582 12.6526 12.6526 13.0595 13.0595 13.3251 13.3251 13.6872 13.6872 14.2789 14.2789 14.6819 14.6819 14.8114 14.8114 15.4058 15.4058 15.4177 15.4177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5053 ( 6525 PWs) bands (ev): -30.1904 -30.1904 -30.1718 -30.1718 -30.1653 -30.1653 -30.1588 -30.1588 -11.3325 -11.3325 -11.3248 -11.3248 -11.2878 -11.2878 -11.2397 -11.2397 -10.0197 -10.0197 -9.9943 -9.9943 -9.9509 -9.9509 -9.9183 -9.9183 -9.8636 -9.8636 -9.8156 -9.8156 -9.7878 -9.7878 -9.6859 -9.6859 -2.0789 -2.0789 -1.8780 -1.8780 1.8276 1.8276 1.9863 1.9863 2.3679 2.3679 2.5435 2.5435 2.6411 2.6411 3.0532 3.0532 3.8099 3.8099 4.1764 4.1764 5.7792 5.7792 6.1858 6.1858 6.3236 6.3236 7.1515 7.1515 7.4174 7.4174 7.4736 7.4736 7.7254 7.7254 7.8721 7.8721 7.8930 7.8930 8.3119 8.3119 8.3922 8.3922 8.5207 8.5207 9.0547 9.0547 9.4932 9.4932 9.5196 9.5196 10.0086 10.0086 10.4982 10.4982 10.6587 10.6587 11.6103 11.6103 11.9307 11.9307 12.5061 12.5061 12.7010 12.7010 13.6453 13.6453 13.8926 13.8926 14.2718 14.2718 14.6091 14.6091 15.0021 15.0021 15.4653 15.4653 15.6696 15.6696 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 0.9387 0.9387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7580 ( 6529 PWs) bands (ev): -30.1880 -30.1880 -30.1695 -30.1695 -30.1631 -30.1631 -30.1565 -30.1565 -11.3418 -11.3418 -11.3353 -11.3353 -11.3018 -11.3018 -11.2626 -11.2626 -10.0380 -10.0380 -10.0069 -10.0069 -9.9788 -9.9788 -9.9532 -9.9532 -9.8764 -9.8764 -9.8207 -9.8207 -9.7903 -9.7903 -9.6804 -9.6804 -1.8168 -1.8168 -1.8084 -1.8084 1.8637 1.8637 1.9520 1.9520 2.1121 2.1121 2.4705 2.4705 2.5449 2.5449 2.7197 2.7197 4.0947 4.0947 4.3365 4.3365 5.9223 5.9223 6.4132 6.4132 6.5214 6.5214 6.6928 6.6928 6.7295 6.7295 7.1411 7.1411 7.3617 7.3617 7.5533 7.5533 7.8670 7.8670 8.4075 8.4075 8.4863 8.4863 9.1157 9.1157 9.2383 9.2383 9.6104 9.6104 9.9922 9.9922 10.4013 10.4013 10.6976 10.6976 10.7436 10.7436 11.0431 11.0431 11.2317 11.2317 13.1184 13.1184 13.3618 13.3618 13.6849 13.6849 13.9536 13.9536 14.6841 14.6841 14.9773 14.9773 15.0055 15.0055 15.4526 15.4526 15.4676 15.4677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6524 PWs) bands (ev): -30.1858 -30.1858 -30.1858 -30.1858 -30.1657 -30.1657 -30.1657 -30.1657 -11.3114 -11.3114 -11.3114 -11.3114 -11.2336 -11.2336 -11.2336 -11.2336 -9.9888 -9.9888 -9.9888 -9.9888 -9.8681 -9.8681 -9.8681 -9.8681 -9.8166 -9.8166 -9.8166 -9.8166 -9.7386 -9.7386 -9.7386 -9.7386 -2.2328 -2.2328 -2.2328 -2.2328 1.5257 1.5257 1.5257 1.5257 2.2891 2.2891 2.2891 2.2891 4.3684 4.3684 4.3684 4.3684 4.9640 4.9640 4.9640 4.9640 5.2004 5.2004 5.2004 5.2004 5.5884 5.5884 5.5884 5.5884 6.6652 6.6652 6.6652 6.6652 8.0800 8.0800 8.0800 8.0800 8.4303 8.4303 8.4303 8.4303 9.0205 9.0205 9.0205 9.0205 9.0688 9.0688 9.0688 9.0688 10.5354 10.5354 10.5354 10.5354 10.9529 10.9529 10.9529 10.9529 11.3524 11.3524 11.3524 11.3524 12.4032 12.4032 12.4032 12.4032 13.7809 13.7809 13.7809 13.7809 14.0400 14.0400 14.0400 14.0400 14.6680 14.6681 14.6681 14.6681 14.8989 14.8989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527 ( 6522 PWs) bands (ev): -30.1845 -30.1845 -30.1845 -30.1845 -30.1644 -30.1644 -30.1644 -30.1644 -11.3165 -11.3165 -11.3152 -11.3152 -11.2429 -11.2429 -11.2415 -11.2415 -9.9942 -9.9942 -9.9883 -9.9883 -9.8836 -9.8836 -9.8814 -9.8814 -9.8327 -9.8327 -9.8314 -9.8314 -9.7449 -9.7449 -9.7393 -9.7393 -2.1583 -2.1583 -2.1548 -2.1548 1.6098 1.6098 1.6141 1.6141 2.3350 2.3350 2.3487 2.3487 3.8844 3.8844 3.8900 3.8900 4.4500 4.4500 4.4530 4.4530 5.1383 5.1383 5.1427 5.1427 6.7054 6.7054 6.7074 6.7074 6.9292 6.9292 6.9343 6.9343 8.0419 8.0419 8.0451 8.0451 8.1832 8.1832 8.1845 8.1845 8.4082 8.4082 8.4183 8.4183 9.1444 9.1444 9.1508 9.1508 10.3952 10.3952 10.3978 10.3978 10.7868 10.7868 10.7905 10.7905 11.7807 11.7807 11.7838 11.7838 12.8488 12.8488 12.8577 12.8577 13.0368 13.0368 13.0373 13.0373 14.4586 14.4586 14.4639 14.4639 14.6924 14.6924 14.6929 14.6929 15.3676 15.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5053 ( 6542 PWs) bands (ev): -30.1816 -30.1816 -30.1815 -30.1815 -30.1616 -30.1616 -30.1616 -30.1616 -11.3277 -11.3277 -11.3261 -11.3261 -11.2639 -11.2639 -11.2623 -11.2623 -10.0079 -10.0079 -10.0008 -10.0008 -9.9223 -9.9223 -9.9217 -9.9217 -9.8547 -9.8547 -9.8520 -9.8520 -9.7453 -9.7453 -9.7407 -9.7407 -1.9762 -1.9762 -1.9717 -1.9717 1.7838 1.7838 1.7877 1.7877 2.4686 2.4686 2.4771 2.4771 2.8511 2.8511 2.8624 2.8624 4.5688 4.5688 4.5694 4.5694 5.2833 5.2833 5.2916 5.2916 6.8517 6.8517 6.8606 6.8606 7.4252 7.4252 7.4398 7.4398 7.6880 7.6880 7.7069 7.7069 7.9361 7.9361 7.9381 7.9381 8.5027 8.5027 8.5062 8.5062 9.2156 9.2156 9.2182 9.2182 9.9466 9.9466 9.9496 9.9496 10.9428 10.9428 10.9446 10.9446 11.4584 11.4584 11.4656 11.4656 13.0662 13.0662 13.0663 13.0663 13.8855 13.8855 13.8894 13.8894 14.4614 14.4614 14.4627 14.4627 15.4394 15.4394 15.4425 15.4425 15.6739 15.6757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7580 ( 6536 PWs) bands (ev): -30.1792 -30.1792 -30.1792 -30.1792 -30.1593 -30.1593 -30.1593 -30.1593 -11.3372 -11.3372 -11.3365 -11.3365 -11.2818 -11.2818 -11.2811 -11.2811 -10.0231 -10.0231 -10.0205 -10.0205 -9.9563 -9.9563 -9.9560 -9.9560 -9.8603 -9.8603 -9.8586 -9.8586 -9.7404 -9.7404 -9.7388 -9.7388 -1.8129 -1.8129 -1.8108 -1.8108 1.9099 1.9099 1.9134 1.9134 2.2158 2.2158 2.2198 2.2198 2.6350 2.6350 2.6411 2.6411 4.7281 4.7281 4.7303 4.7303 5.4604 5.4604 5.4654 5.4654 6.7856 6.7856 6.7963 6.7963 7.0329 7.0329 7.0443 7.0443 7.2089 7.2089 7.2122 7.2122 7.9418 7.9418 7.9428 7.9428 9.1174 9.1174 9.1193 9.1193 9.3947 9.3947 9.3955 9.3955 9.9798 9.9798 9.9818 9.9818 10.7864 10.7864 10.7880 10.7880 11.2380 11.2380 11.2401 11.2401 13.8915 13.8915 13.8972 13.8973 14.4293 14.4293 14.4305 14.4305 14.7778 14.7778 14.8001 14.8001 15.1726 15.1726 15.1856 15.1856 15.5320 15.5334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6518 PWs) bands (ev): -30.1914 -30.1914 -30.1762 -30.1762 -30.1712 -30.1712 -30.1640 -30.1640 -11.3130 -11.3130 -11.2978 -11.2978 -11.2653 -11.2653 -11.2140 -11.2140 -9.9839 -9.9839 -9.9802 -9.9802 -9.9005 -9.9005 -9.8612 -9.8612 -9.8190 -9.8190 -9.8061 -9.8061 -9.7607 -9.7607 -9.7122 -9.7122 -2.3966 -2.3966 -2.0426 -2.0426 1.2299 1.2299 1.4942 1.4942 2.3244 2.3244 3.0796 3.0796 3.6445 3.6445 3.9975 3.9975 4.9488 4.9488 5.1701 5.1701 5.3815 5.3815 5.5017 5.5017 5.6832 5.6832 5.7246 5.7246 6.3232 6.3232 7.1000 7.1000 7.2328 7.2328 7.9706 7.9706 8.3634 8.3634 8.5524 8.5524 8.6425 8.6425 9.4445 9.4445 9.6269 9.6269 9.8519 9.8519 9.9948 9.9948 10.4830 10.4830 10.5129 10.5129 10.6094 10.6094 11.4634 11.4634 11.7378 11.7378 11.9149 11.9149 13.0090 13.0090 13.4131 13.4131 13.7957 13.7957 13.8697 13.8697 14.3178 14.3178 14.4692 14.4692 14.8244 14.8244 15.0372 15.0372 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 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 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 0.2527 ( 6525 PWs) bands (ev): -30.1901 -30.1901 -30.1749 -30.1749 -30.1699 -30.1699 -30.1628 -30.1628 -11.3174 -11.3174 -11.3031 -11.3031 -11.2716 -11.2716 -11.2241 -11.2241 -9.9889 -9.9889 -9.9816 -9.9816 -9.9059 -9.9059 -9.8799 -9.8799 -9.8392 -9.8392 -9.8176 -9.8176 -9.7705 -9.7705 -9.7121 -9.7121 -2.2946 -2.2946 -2.0003 -2.0003 1.3452 1.3452 1.5857 1.5857 2.3965 2.3965 3.0442 3.0442 3.6091 3.6091 3.8401 3.8401 4.0747 4.0747 4.1207 4.1207 5.3613 5.3613 5.7501 5.7501 6.3670 6.3670 6.9114 6.9114 6.9128 6.9128 7.1362 7.1362 7.3062 7.3062 7.8611 7.8611 8.1685 8.1685 8.2540 8.2540 8.3722 8.3722 8.7550 8.7550 9.5220 9.5220 9.6544 9.6544 10.1910 10.1910 10.3121 10.3121 10.4644 10.4644 10.8245 10.8245 11.3493 11.3493 12.0758 12.0758 12.2024 12.2024 12.7867 12.7867 12.8083 12.8083 14.2068 14.2068 14.2519 14.2519 14.9516 14.9516 15.1158 15.1158 15.1357 15.1357 15.2878 15.2878 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5053 ( 6529 PWs) bands (ev): -30.1872 -30.1872 -30.1720 -30.1720 -30.1671 -30.1671 -30.1600 -30.1600 -11.3283 -11.3283 -11.3160 -11.3160 -11.2873 -11.2873 -11.2484 -11.2484 -10.0084 -10.0084 -9.9900 -9.9900 -9.9318 -9.9318 -9.9232 -9.9232 -9.8702 -9.8702 -9.8296 -9.8296 -9.7837 -9.7837 -9.7083 -9.7083 -2.0434 -2.0434 -1.9007 -1.9007 1.5918 1.5918 1.7863 1.7863 2.5355 2.5355 2.6862 2.6862 2.9741 2.9741 3.0601 3.0601 3.8016 3.8016 4.4196 4.4196 5.4408 5.4408 5.8119 5.8119 6.5242 6.5242 7.1971 7.1971 7.2388 7.2388 7.3486 7.3486 7.7229 7.7229 7.7588 7.7588 7.9007 7.9007 8.0225 8.0225 8.3542 8.3542 8.4775 8.4775 9.3684 9.3684 9.3979 9.3979 10.0826 10.0826 10.3832 10.3832 10.4313 10.4313 10.6410 10.6410 11.4983 11.4983 11.5232 11.5232 12.3869 12.3869 13.1869 13.1869 13.5388 13.5388 14.3592 14.3592 14.7229 14.7229 14.8841 14.8841 15.2065 15.2065 15.3803 15.3803 15.5370 15.5370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7580 ( 6533 PWs) bands (ev): -30.1848 -30.1848 -30.1697 -30.1697 -30.1648 -30.1648 -30.1578 -30.1578 -11.3380 -11.3380 -11.3276 -11.3276 -11.3014 -11.3014 -11.2695 -11.2695 -10.0286 -10.0286 -10.0054 -10.0054 -9.9626 -9.9626 -9.9576 -9.9576 -9.8794 -9.8794 -9.8298 -9.8298 -9.7870 -9.7870 -9.7033 -9.7033 -1.8152 -1.8152 -1.8090 -1.8090 1.7774 1.7774 1.9042 1.9042 2.0366 2.0366 2.4503 2.4503 2.6231 2.6231 3.1386 3.1386 3.9033 3.9033 4.7288 4.7288 5.5139 5.5139 5.9276 5.9276 6.4166 6.4166 6.7978 6.7978 6.9404 6.9404 7.1018 7.1018 7.3632 7.3632 7.7312 7.7312 7.7703 7.7703 8.0644 8.0644 8.6713 8.6713 8.9796 8.9796 9.3557 9.3557 9.6715 9.6715 10.2759 10.2759 10.3529 10.3529 10.6274 10.6274 10.8091 10.8091 10.8911 10.8911 11.0811 11.0811 13.4862 13.4862 13.7883 13.7883 14.2592 14.2592 14.3333 14.3333 14.5549 14.5549 15.0380 15.0380 15.1656 15.1656 15.2670 15.2670 15.5499 15.5499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6544 PWs) bands (ev): -30.1835 -30.1835 -30.1835 -30.1835 -30.1680 -30.1680 -30.1680 -30.1680 -11.2996 -11.2996 -11.2996 -11.2996 -11.2432 -11.2432 -11.2432 -11.2432 -9.9682 -9.9682 -9.9682 -9.9682 -9.8710 -9.8710 -9.8710 -9.8710 -9.8335 -9.8335 -9.8335 -9.8335 -9.7440 -9.7440 -9.7440 -9.7440 -2.2095 -2.2095 -2.2095 -2.2095 1.1762 1.1762 1.1762 1.1762 2.8409 2.8409 2.8409 2.8409 4.3112 4.3112 4.3112 4.3112 4.9210 4.9210 4.9210 4.9210 5.1238 5.1238 5.1238 5.1238 5.5816 5.5816 5.5816 5.5816 6.8063 6.8063 6.8063 6.8063 7.3113 7.3113 7.3113 7.3113 8.4183 8.4183 8.4183 8.4183 9.0495 9.0495 9.0495 9.0495 9.8935 9.8935 9.8935 9.8935 10.4685 10.4685 10.4685 10.4685 11.0739 11.0739 11.0739 11.0739 11.2400 11.2400 11.2400 11.2400 12.8888 12.8888 12.8888 12.8888 12.9496 12.9496 12.9496 12.9496 13.9504 13.9504 13.9504 13.9504 14.3817 14.3817 14.3817 14.3817 15.1708 15.1708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2527 ( 6530 PWs) bands (ev): -30.1822 -30.1822 -30.1822 -30.1822 -30.1667 -30.1667 -30.1667 -30.1667 -11.3053 -11.3053 -11.3040 -11.3040 -11.2518 -11.2518 -11.2504 -11.2504 -9.9748 -9.9748 -9.9694 -9.9694 -9.8812 -9.8812 -9.8788 -9.8788 -9.8510 -9.8510 -9.8508 -9.8508 -9.7513 -9.7513 -9.7477 -9.7477 -2.1392 -2.1392 -2.1367 -2.1367 1.2868 1.2868 1.2873 1.2873 2.8727 2.8727 2.8825 2.8825 3.8739 3.8739 3.8761 3.8761 4.4080 4.4080 4.4109 4.4109 4.9834 4.9834 4.9873 4.9873 6.8525 6.8525 6.8528 6.8528 6.9321 6.9321 6.9375 6.9375 7.2979 7.2979 7.3009 7.3009 8.1120 8.1120 8.1156 8.1156 8.6129 8.6129 8.6149 8.6149 9.8002 9.8002 9.8026 9.8026 10.4097 10.4097 10.4144 10.4144 10.8470 10.8470 10.8486 10.8486 11.7973 11.7973 11.8021 11.8021 12.0982 12.0982 12.1027 12.1027 13.5917 13.5917 13.5918 13.5918 14.5248 14.5248 14.5252 14.5253 14.9079 14.9079 14.9238 14.9238 15.2227 15.2324 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 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 k = 0.2500-0.5000 0.5053 ( 6534 PWs) bands (ev): -30.1793 -30.1793 -30.1793 -30.1793 -30.1639 -30.1639 -30.1639 -30.1639 -11.3179 -11.3179 -11.3164 -11.3164 -11.2713 -11.2713 -11.2697 -11.2697 -9.9925 -9.9925 -9.9867 -9.9867 -9.9189 -9.9189 -9.9187 -9.9187 -9.8669 -9.8669 -9.8634 -9.8634 -9.7552 -9.7552 -9.7521 -9.7521 -1.9672 -1.9672 -1.9641 -1.9641 1.5380 1.5380 1.5389 1.5389 2.8054 2.8054 2.8084 2.8084 2.9971 2.9971 3.0085 3.0085 4.4213 4.4213 4.4242 4.4242 5.1481 5.1481 5.1525 5.1525 7.0352 7.0352 7.0473 7.0473 7.1271 7.1271 7.1306 7.1306 7.5709 7.5709 7.5796 7.5796 7.9568 7.9568 7.9684 7.9684 8.4226 8.4226 8.4260 8.4260 9.5831 9.5831 9.5837 9.5837 10.1093 10.1093 10.1151 10.1151 10.8703 10.8703 10.8742 10.8742 11.2939 11.2939 11.2961 11.2961 12.8344 12.8344 12.8370 12.8370 14.3824 14.3824 14.3859 14.3859 14.8067 14.8067 14.8176 14.8176 15.4468 15.4468 15.4497 15.4497 15.8478 15.8480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7580 ( 6546 PWs) bands (ev): -30.1770 -30.1770 -30.1770 -30.1770 -30.1616 -30.1616 -30.1616 -30.1616 -11.3285 -11.3285 -11.3279 -11.3279 -11.2880 -11.2880 -11.2873 -11.2873 -10.0112 -10.0112 -10.0092 -10.0092 -9.9552 -9.9552 -9.9548 -9.9548 -9.8652 -9.8652 -9.8636 -9.8636 -9.7523 -9.7523 -9.7513 -9.7513 -1.8123 -1.8123 -1.8108 -1.8108 1.7444 1.7444 1.7460 1.7460 2.2277 2.2277 2.2306 2.2306 3.0430 3.0430 3.0472 3.0472 4.4768 4.4768 4.4780 4.4780 5.3830 5.3830 5.3834 5.3834 6.4932 6.4932 6.4996 6.4996 7.2336 7.2336 7.2381 7.2381 7.5595 7.5595 7.5616 7.5616 7.6521 7.6521 7.6556 7.6556 9.1215 9.1215 9.1234 9.1234 9.5169 9.5169 9.5186 9.5186 9.9182 9.9182 9.9217 9.9217 10.7100 10.7100 10.7112 10.7112 11.2859 11.2859 11.2869 11.2869 13.9417 13.9417 13.9435 13.9435 14.7342 14.7342 14.7407 14.7407 15.0253 15.0253 15.0341 15.0341 15.1417 15.1418 15.1475 15.1475 15.6406 15.6507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6528 PWs) bands (ev): -30.1802 -30.1802 -30.1802 -30.1802 -30.1713 -30.1713 -30.1713 -30.1713 -11.2792 -11.2792 -11.2792 -11.2792 -11.2613 -11.2613 -11.2613 -11.2613 -9.9280 -9.9280 -9.9280 -9.9280 -9.9006 -9.9006 -9.9006 -9.9006 -9.8429 -9.8429 -9.8429 -9.8429 -9.7498 -9.7498 -9.7498 -9.7498 -2.1854 -2.1854 -2.1854 -2.1854 0.9636 0.9636 0.9636 0.9636 3.4431 3.4431 3.4431 3.4431 3.9448 3.9448 3.9448 3.9448 5.1007 5.1007 5.1007 5.1007 5.1213 5.1213 5.1213 5.1213 5.5751 5.5751 5.5751 5.5751 6.2548 6.2548 6.2548 6.2548 7.4416 7.4416 7.4416 7.4416 8.3945 8.3945 8.3945 8.3945 9.1053 9.1053 9.1053 9.1053 9.9225 9.9225 9.9225 9.9225 10.7747 10.7747 10.7747 10.7747 11.0433 11.0433 11.0433 11.0433 11.8426 11.8426 11.8426 11.8426 11.9990 11.9990 11.9990 11.9990 13.1473 13.1473 13.1473 13.1473 13.9711 13.9711 13.9711 13.9711 14.5269 14.5269 14.5269 14.5269 14.9231 14.9231 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 0.9999 0.9999 0.9999 0.9999 0.0923 0.0923 0.0923 0.0923 0.0000 0.0000 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 0.2527 ( 6528 PWs) bands (ev): -30.1789 -30.1789 -30.1789 -30.1789 -30.1700 -30.1700 -30.1700 -30.1700 -11.2856 -11.2856 -11.2856 -11.2856 -11.2678 -11.2678 -11.2678 -11.2678 -9.9392 -9.9392 -9.9392 -9.9392 -9.8952 -9.8952 -9.8952 -9.8952 -9.8657 -9.8657 -9.8657 -9.8657 -9.7570 -9.7570 -9.7570 -9.7570 -2.1188 -2.1188 -2.1188 -2.1188 1.0910 1.0910 1.0910 1.0910 3.4671 3.4671 3.4671 3.4671 3.9396 3.9396 3.9396 3.9396 3.9603 3.9603 3.9603 3.9603 5.1224 5.1224 5.1224 5.1224 6.3588 6.3588 6.3588 6.3588 6.9185 6.9185 6.9185 6.9185 7.4294 7.4294 7.4294 7.4294 8.0967 8.0967 8.0967 8.0967 8.7092 8.7092 8.7092 8.7092 9.7700 9.7700 9.7700 9.7700 11.0286 11.0286 11.0286 11.0286 11.0467 11.0467 11.0467 11.0467 11.2047 11.2047 11.2047 11.2047 11.9577 11.9577 11.9577 11.9577 14.0422 14.0422 14.0422 14.0422 14.4703 14.4703 14.4703 14.4703 14.9001 14.9001 14.9001 14.9001 15.0080 15.0080 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 0.6796 0.6796 0.6796 0.6796 0.0000 0.0000 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 0.5053 ( 6532 PWs) bands (ev): -30.1760 -30.1760 -30.1760 -30.1760 -30.1672 -30.1672 -30.1672 -30.1672 -11.3010 -11.3010 -11.3010 -11.3010 -11.2842 -11.2842 -11.2842 -11.2842 -9.9686 -9.9686 -9.9686 -9.9686 -9.9199 -9.9199 -9.9199 -9.9199 -9.8783 -9.8783 -9.8783 -9.8783 -9.7648 -9.7648 -9.7648 -9.7648 -1.9572 -1.9572 -1.9572 -1.9572 1.3875 1.3875 1.3875 1.3875 2.8396 2.8396 2.8396 2.8396 3.6211 3.6211 3.6211 3.6211 3.9301 3.9301 3.9301 3.9301 5.1720 5.1720 5.1720 5.1720 6.6648 6.6648 6.6648 6.6648 7.0474 7.0474 7.0474 7.0474 7.8829 7.8829 7.8829 7.8829 8.1256 8.1256 8.1256 8.1256 8.3218 8.3218 8.3218 8.3218 9.4691 9.4691 9.4691 9.4691 10.4050 10.4050 10.4050 10.4050 10.6325 10.6325 10.6325 10.6325 11.3985 11.3985 11.3985 11.3985 12.8278 12.8278 12.8278 12.8278 14.7977 14.7977 14.7977 14.7977 15.1784 15.1784 15.1784 15.1784 15.4500 15.4500 15.4504 15.4512 15.4737 15.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7580 ( 6560 PWs) bands (ev): -30.1737 -30.1737 -30.1737 -30.1737 -30.1649 -30.1649 -30.1649 -30.1649 -11.3141 -11.3141 -11.3141 -11.3141 -11.2993 -11.2993 -11.2993 -11.2993 -9.9944 -9.9944 -9.9944 -9.9944 -9.9581 -9.9581 -9.9581 -9.9581 -9.8683 -9.8683 -9.8683 -9.8683 -9.7652 -9.7652 -9.7652 -9.7652 -1.8113 -1.8113 -1.8113 -1.8113 1.6358 1.6358 1.6358 1.6358 2.2499 2.2499 2.2499 2.2499 3.6719 3.6719 3.6719 3.6719 3.9171 3.9171 3.9171 3.9171 5.3731 5.3731 5.3731 5.3731 6.3365 6.3365 6.3365 6.3365 6.9547 6.9547 6.9547 6.9547 7.7910 7.7910 7.7910 7.7910 8.1010 8.1010 8.1010 8.1010 9.0234 9.0234 9.0234 9.0234 9.2550 9.2550 9.2550 9.2550 9.8458 9.8458 9.8458 9.8458 10.6460 10.6460 10.6460 10.6460 11.5976 11.5976 11.5976 11.5976 14.0973 14.0973 14.0974 14.0974 14.5042 14.5042 14.5042 14.5042 15.3117 15.3117 15.3117 15.3117 15.5559 15.5559 15.5559 15.5559 15.8934 15.8934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9679 ev ! total energy = -435.56621461 Ry Harris-Foulkes estimate = -435.56621461 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.36486979 Ry hartree contribution = 46.82431769 Ry xc contribution = -119.40164758 Ry ewald contribution = -366.35361270 Ry smearing contrib. (-TS) = -0.00014181 Ry convergence has been achieved in 10 iterations Writing output data file YB4.save init_run : 7.83s CPU 7.96s WALL ( 1 calls) electrons : 142.52s CPU 143.90s WALL ( 1 calls) Called by init_run: wfcinit : 7.48s CPU 7.56s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 125.08s CPU 126.24s WALL ( 10 calls) sum_band : 16.56s CPU 16.72s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 0.74s CPU 0.76s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 504 calls) cegterg : 123.40s CPU 124.43s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.62s WALL ( 240 calls) addusdens : 0.32s CPU 0.32s WALL ( 10 calls) Called by *egterg: h_psi : 80.86s CPU 81.90s WALL ( 1163 calls) s_psi : 5.14s CPU 5.11s WALL ( 1163 calls) g_psi : 0.08s CPU 0.06s WALL ( 899 calls) cdiaghg : 34.50s CPU 34.65s WALL ( 1139 calls) cegterg:over : 4.20s CPU 4.15s WALL ( 899 calls) cegterg:upda : 2.24s CPU 2.24s WALL ( 899 calls) cegterg:last : 0.82s CPU 0.79s WALL ( 240 calls) cdiaghg:chol : 1.47s CPU 1.42s WALL ( 1139 calls) cdiaghg:inve : 1.04s CPU 1.12s WALL ( 1139 calls) cdiaghg:para : 2.37s CPU 2.43s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 69.99s CPU 70.94s WALL ( 1163 calls) h_psi:vnl : 10.78s CPU 10.86s WALL ( 1163 calls) add_vuspsi : 4.90s CPU 4.95s WALL ( 1163 calls) General routines calbec : 7.89s CPU 7.89s WALL ( 1403 calls) fft : 0.24s CPU 0.24s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 79.79s CPU 80.79s WALL ( 366860 calls) interpolate : 0.09s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 58.68s CPU 59.59s WALL ( 367269 calls) PWSCF : 2m37.97s CPU 2m42.33s WALL This run was terminated on: 21:19:56 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=