Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:19:40 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 137 90 24 4307 2254 326 Max 138 91 25 4310 2269 329 Sum 4957 3241 885 155107 81509 11775 bravais-lattice index = 14 lattice parameter (alat) = 15.5600 a.u. unit-cell volume = 2216.7260 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 254.00 number of Kohn-Sham states= 304 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.560004 celldm(2)= 1.000000 celldm(3)= 0.588414 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 0.588414 ) 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 1.699484 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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. # 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 In 13.00 114.81800 In( 1.00) Ni 10.00 58.69340 Ni( 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3398968), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6797936), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3398968), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6797936), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3398968), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6797936), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 155107 G-vectors FFT dimensions: ( 80, 80, 48) Smooth grid: 81509 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.65 Mb ( 572, 304) NL pseudopotentials 3.56 Mb ( 286, 816) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4310) G-vector shells 0.02 Mb ( 1967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.61 Mb ( 572, 1216) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 7.57 Mb ( 816, 2, 304) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 253.97563, renormalised to 254.00000 Starting wfc are 448 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 35.8 secs total energy = -2533.16294205 Ry Harris-Foulkes estimate = -2539.04639195 Ry estimated scf accuracy < 6.87004091 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 4.6 total cpu time spent up to now is 82.7 secs total energy = -2520.08112711 Ry Harris-Foulkes estimate = -2556.56531799 Ry estimated scf accuracy < 187.53533777 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 4.0 total cpu time spent up to now is 126.7 secs total energy = -2537.11289500 Ry Harris-Foulkes estimate = -2539.12856243 Ry estimated scf accuracy < 12.91517163 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 1.4 total cpu time spent up to now is 144.8 secs total energy = -2537.91512994 Ry Harris-Foulkes estimate = -2538.61181805 Ry estimated scf accuracy < 4.19316240 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 1.0 total cpu time spent up to now is 162.0 secs total energy = -2538.14512204 Ry Harris-Foulkes estimate = -2538.21069957 Ry estimated scf accuracy < 0.31661602 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 5.7 total cpu time spent up to now is 193.2 secs total energy = -2538.12109041 Ry Harris-Foulkes estimate = -2538.24531684 Ry estimated scf accuracy < 1.05108440 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 212.1 secs total energy = -2538.15779223 Ry Harris-Foulkes estimate = -2538.17737210 Ry estimated scf accuracy < 0.08426033 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 5.4 total cpu time spent up to now is 238.9 secs total energy = -2538.16530394 Ry Harris-Foulkes estimate = -2538.16654530 Ry estimated scf accuracy < 0.00736839 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 6.2 total cpu time spent up to now is 267.9 secs total energy = -2538.16622926 Ry Harris-Foulkes estimate = -2538.16638255 Ry estimated scf accuracy < 0.00074191 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 4.7 total cpu time spent up to now is 297.9 secs total energy = -2538.16637496 Ry Harris-Foulkes estimate = -2538.16639646 Ry estimated scf accuracy < 0.00011447 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 1.8 total cpu time spent up to now is 316.3 secs total energy = -2538.16638498 Ry Harris-Foulkes estimate = -2538.16638730 Ry estimated scf accuracy < 0.00000800 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 3.1 total cpu time spent up to now is 347.0 secs total energy = -2538.16638719 Ry Harris-Foulkes estimate = -2538.16638798 Ry estimated scf accuracy < 0.00000278 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.7 total cpu time spent up to now is 365.3 secs total energy = -2538.16638757 Ry Harris-Foulkes estimate = -2538.16638764 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 387.6 secs total energy = -2538.16638762 Ry Harris-Foulkes estimate = -2538.16638763 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-12, avg # of iterations = 3.1 total cpu time spent up to now is 418.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10207 PWs) bands (ev): -28.8772 -28.8772 -28.8772 -28.8772 -9.8880 -9.8880 -9.8867 -9.8867 -8.4950 -8.4950 -8.4922 -8.4922 -8.4142 -8.4142 -8.4136 -8.4136 -1.5210 -1.5210 -1.5140 -1.5140 -1.4388 -1.4388 -1.4382 -1.4382 -1.4011 -1.4011 -1.3969 -1.3969 -1.3836 -1.3836 -1.3801 -1.3801 -0.6696 -0.6696 -0.6621 -0.6621 -0.6619 -0.6619 -0.6572 -0.6572 -0.5627 -0.5627 -0.5617 -0.5617 -0.5083 -0.5083 -0.5081 -0.5081 -0.4703 -0.4703 -0.4684 -0.4684 -0.4634 -0.4634 -0.4586 -0.4586 3.9280 3.9280 5.1518 5.1518 6.3931 6.3931 6.3946 6.3946 7.9876 7.9876 8.3179 8.3179 8.4454 8.4454 8.6100 8.6100 8.6291 8.6291 9.5242 9.5242 9.5810 9.5810 9.6011 9.6011 9.7497 9.7497 9.7555 9.7555 9.7911 9.7911 9.7978 9.7978 9.8872 9.8872 9.9630 9.9630 10.0201 10.0201 10.0216 10.0216 10.2510 10.2510 10.3557 10.3557 10.4266 10.4266 10.4277 10.4277 10.4419 10.4419 10.4523 10.4523 10.6669 10.6669 10.7036 10.7036 10.7500 10.7500 10.7901 10.7901 10.7923 10.7923 10.8454 10.8454 10.9812 10.9812 11.0078 11.0078 11.0284 11.0284 11.0310 11.0310 11.0468 11.0468 11.0662 11.0662 11.0831 11.0831 11.2293 11.2293 11.2465 11.2465 11.2795 11.2795 11.2850 11.2850 11.3062 11.3062 11.3166 11.3166 11.3282 11.3282 11.3889 11.3889 11.4084 11.4084 11.5932 11.5932 11.5957 11.5957 11.6408 11.6408 11.6939 11.6939 11.7483 11.7483 11.7531 11.7531 11.8568 11.8568 11.8604 11.8604 11.8979 11.8979 11.9137 11.9137 11.9719 11.9719 11.9836 11.9836 12.0435 12.0435 12.0461 12.0461 12.1359 12.1359 12.2196 12.2196 12.4012 12.4012 12.4438 12.4438 12.4653 12.4653 12.4699 12.4699 12.4816 12.4816 12.5194 12.5194 12.5921 12.5921 12.6047 12.6047 12.6057 12.6057 12.6290 12.6290 12.6538 12.6538 12.6898 12.6898 12.6969 12.6969 12.7551 12.7551 12.7743 12.7743 12.7751 12.7751 12.7889 12.7889 12.8322 12.8322 12.8836 12.8836 13.0035 13.0035 13.0124 13.0124 13.0891 13.0891 13.0910 13.0910 13.1098 13.1098 13.1599 13.1599 13.2411 13.2411 13.3033 13.3033 13.3060 13.3060 13.3180 13.3180 13.3325 13.3325 13.3562 13.3562 13.4062 13.4062 13.4579 13.4579 13.4823 13.4823 13.5793 13.5793 13.8981 13.8981 14.0953 14.0953 14.1394 14.1394 14.1963 14.1963 14.2699 14.2699 14.2850 14.2850 14.3704 14.3704 14.3979 14.3979 14.4881 14.4881 14.5811 14.5811 14.5888 14.5888 15.1121 15.1121 15.2218 15.2218 15.5375 15.5375 15.6945 15.6945 15.7122 15.7122 16.0244 16.0244 16.0888 16.0888 17.0255 17.0255 17.0421 17.0421 17.1291 17.1291 18.0441 18.0441 18.0668 18.0668 18.0898 18.0898 18.1226 18.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9962 0.9962 0.8548 0.8548 0.4952 0.4952 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3399 ( 10167 PWs) bands (ev): -28.8771 -28.8771 -28.8770 -28.8770 -9.8890 -9.8890 -9.8878 -9.8878 -8.4941 -8.4941 -8.4914 -8.4914 -8.4186 -8.4186 -8.4180 -8.4180 -1.5200 -1.5200 -1.5131 -1.5131 -1.4410 -1.4410 -1.4405 -1.4405 -1.4024 -1.4024 -1.3983 -1.3983 -1.3819 -1.3819 -1.3782 -1.3782 -0.6728 -0.6728 -0.6654 -0.6654 -0.6612 -0.6612 -0.6566 -0.6566 -0.5603 -0.5603 -0.5587 -0.5587 -0.5089 -0.5089 -0.5087 -0.5087 -0.4697 -0.4697 -0.4682 -0.4682 -0.4630 -0.4630 -0.4576 -0.4576 4.1917 4.1917 5.3704 5.3704 6.6106 6.6106 6.6110 6.6110 7.8340 7.8340 8.2040 8.2040 8.5561 8.5561 8.7420 8.7420 8.7578 8.7578 9.0311 9.0311 9.3006 9.3006 9.3558 9.3558 9.3638 9.3638 9.6603 9.6603 9.8559 9.8559 9.9409 9.9409 9.9447 9.9447 10.0728 10.0728 10.0783 10.0783 10.2794 10.2794 10.3315 10.3315 10.3377 10.3377 10.3445 10.3445 10.3940 10.3940 10.5392 10.5392 10.5556 10.5556 10.6324 10.6324 10.7421 10.7421 10.8340 10.8340 10.8404 10.8404 10.8601 10.8601 10.8825 10.8825 10.9979 10.9979 11.0006 11.0006 11.0304 11.0304 11.1145 11.1145 11.1590 11.1590 11.1681 11.1681 11.1900 11.1900 11.2127 11.2127 11.2270 11.2270 11.2281 11.2281 11.2457 11.2457 11.2689 11.2689 11.2970 11.2970 11.3182 11.3182 11.3918 11.3918 11.4856 11.4856 11.5845 11.5845 11.5938 11.5938 11.6153 11.6153 11.7093 11.7093 11.7238 11.7238 11.7444 11.7444 11.8245 11.8245 11.8402 11.8402 11.8543 11.8543 11.8731 11.8731 11.8790 11.8790 11.9011 11.9011 11.9491 11.9491 12.0166 12.0166 12.0817 12.0817 12.0929 12.0929 12.2348 12.2348 12.2408 12.2408 12.2890 12.2890 12.3202 12.3202 12.3343 12.3343 12.4491 12.4491 12.4667 12.4667 12.4812 12.4812 12.4964 12.4964 12.6037 12.6037 12.6312 12.6312 12.6460 12.6460 12.6555 12.6555 12.6679 12.6679 12.6763 12.6763 12.6952 12.6952 12.7890 12.7890 12.8389 12.8389 12.8488 12.8488 12.9156 12.9156 12.9785 12.9785 12.9892 12.9892 13.0744 13.0744 13.1039 13.1039 13.1098 13.1098 13.1164 13.1164 13.2186 13.2186 13.2222 13.2222 13.2378 13.2378 13.3160 13.3160 13.3182 13.3182 13.3700 13.3700 13.4121 13.4121 13.4424 13.4424 13.4491 13.4491 13.4920 13.4920 13.5353 13.5353 13.5782 13.5782 13.6279 13.6279 14.2277 14.2277 14.2385 14.2385 14.3130 14.3130 14.3839 14.3839 14.4540 14.4540 14.6901 14.6901 15.4568 15.4568 15.4955 15.4955 15.5327 15.5327 16.0994 16.0994 16.1021 16.1021 16.4310 16.4310 16.5427 16.5427 16.5533 16.5533 16.8951 16.8951 16.9827 16.9827 17.4909 17.4909 17.5977 17.5977 17.6233 17.6233 17.8733 17.8733 18.2468 18.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9942 0.9942 0.9487 0.9487 0.9187 0.9187 0.3248 0.3248 0.0196 0.0196 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6798 ( 10159 PWs) bands (ev): -28.8769 -28.8769 -28.8768 -28.8768 -9.8906 -9.8906 -9.8894 -9.8894 -8.4925 -8.4925 -8.4900 -8.4900 -8.4256 -8.4256 -8.4252 -8.4252 -1.5184 -1.5184 -1.5116 -1.5116 -1.4456 -1.4456 -1.4434 -1.4434 -1.4044 -1.4044 -1.4004 -1.4004 -1.3794 -1.3794 -1.3754 -1.3754 -0.6776 -0.6776 -0.6702 -0.6702 -0.6603 -0.6603 -0.6559 -0.6559 -0.5568 -0.5568 -0.5540 -0.5540 -0.5101 -0.5101 -0.5093 -0.5093 -0.4684 -0.4684 -0.4674 -0.4674 -0.4624 -0.4624 -0.4558 -0.4558 4.9040 4.9040 5.8895 5.8895 6.5058 6.5058 7.1901 7.1901 7.1909 7.1909 7.9505 7.9505 8.3397 8.3397 8.3433 8.3433 8.8674 8.8674 9.0288 9.0288 9.3296 9.3296 9.3321 9.3321 9.6215 9.6215 9.7991 9.7991 9.8083 9.8083 9.8089 9.8089 9.8719 9.8719 9.9888 9.9888 10.0272 10.0272 10.2558 10.2558 10.4309 10.4309 10.4330 10.4330 10.5693 10.5693 10.5755 10.5755 10.7828 10.7828 10.7969 10.7969 10.8694 10.8694 10.8764 10.8764 10.8765 10.8765 10.9185 10.9185 10.9499 10.9499 10.9633 10.9633 10.9781 10.9781 11.0143 11.0143 11.0490 11.0490 11.1119 11.1119 11.1123 11.1123 11.1261 11.1261 11.1661 11.1661 11.1777 11.1777 11.1853 11.1853 11.1993 11.1993 11.2141 11.2141 11.2346 11.2346 11.2501 11.2501 11.4148 11.4148 11.4261 11.4261 11.5097 11.5097 11.5280 11.5280 11.5641 11.5641 11.5843 11.5843 11.6524 11.6524 11.6614 11.6614 11.6711 11.6711 11.6981 11.6981 11.6998 11.6998 11.7456 11.7456 11.7457 11.7457 11.7922 11.7922 11.8029 11.8029 11.8516 11.8516 11.8705 11.8705 11.8824 11.8824 11.8917 11.8917 11.9251 11.9251 11.9740 11.9740 12.0145 12.0145 12.1340 12.1340 12.1923 12.1923 12.1938 12.1938 12.2503 12.2503 12.3044 12.3044 12.4691 12.4691 12.5039 12.5039 12.5060 12.5060 12.5654 12.5654 12.5827 12.5827 12.6202 12.6202 12.6263 12.6263 12.6970 12.6970 12.7171 12.7171 12.7175 12.7175 12.7354 12.7354 12.7676 12.7676 12.7692 12.7692 12.7952 12.7952 12.8133 12.8133 12.8188 12.8188 12.8860 12.8860 12.9646 12.9646 13.2007 13.2007 13.2142 13.2142 13.2345 13.2345 13.3383 13.3383 13.3617 13.3617 13.3651 13.3651 13.4088 13.4088 13.4209 13.4209 13.4364 13.4364 13.5450 13.5450 13.5934 13.5934 13.6499 13.6499 13.6808 13.6808 13.7794 13.7794 13.9339 13.9339 14.0093 14.0093 14.0125 14.0125 14.4003 14.4003 14.6302 14.6302 15.5351 15.5351 15.5636 15.5636 15.8159 15.8159 16.0555 16.0555 16.4004 16.4004 16.6314 16.6314 16.6567 16.6567 16.7283 16.7283 17.5423 17.5423 17.7568 17.7568 17.8707 17.8707 17.9282 17.9282 18.0531 18.0531 18.1165 18.1165 18.2991 18.2991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9954 0.9954 0.9889 0.9889 0.9662 0.9662 0.0097 0.0097 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 10202 PWs) bands (ev): -28.8772 -28.8772 -28.8772 -28.8772 -9.8877 -9.8877 -9.8871 -9.8871 -8.4944 -8.4944 -8.4930 -8.4930 -8.4141 -8.4141 -8.4138 -8.4138 -1.5184 -1.5184 -1.5148 -1.5148 -1.4401 -1.4401 -1.4396 -1.4396 -1.4020 -1.4020 -1.3999 -1.3999 -1.3807 -1.3807 -1.3791 -1.3791 -0.6696 -0.6696 -0.6661 -0.6661 -0.6589 -0.6589 -0.6569 -0.6569 -0.5606 -0.5606 -0.5600 -0.5600 -0.5102 -0.5102 -0.5100 -0.5100 -0.4702 -0.4702 -0.4669 -0.4669 -0.4611 -0.4611 -0.4602 -0.4602 4.1599 4.1599 4.7450 4.7450 6.5536 6.5536 6.5795 6.5795 7.4692 7.4692 7.6538 7.6538 8.8157 8.8157 9.0317 9.0317 9.0373 9.0373 9.3874 9.3874 9.6661 9.6661 9.6782 9.6782 9.7387 9.7387 9.7449 9.7449 9.8301 9.8301 9.8822 9.8822 9.9634 9.9634 10.0264 10.0264 10.0986 10.0986 10.1473 10.1473 10.2308 10.2308 10.2739 10.2739 10.2939 10.2939 10.3584 10.3584 10.4218 10.4218 10.4337 10.4337 10.5945 10.5945 10.5997 10.5997 10.7310 10.7310 10.7416 10.7416 10.8432 10.8432 10.8541 10.8541 10.9130 10.9130 10.9391 10.9391 11.0038 11.0038 11.0435 11.0435 11.0663 11.0663 11.0771 11.0771 11.1146 11.1146 11.1867 11.1867 11.1993 11.1993 11.2569 11.2569 11.3009 11.3009 11.3133 11.3133 11.3964 11.3964 11.4338 11.4338 11.4796 11.4796 11.4880 11.4880 11.5253 11.5253 11.6007 11.6007 11.6402 11.6402 11.6649 11.6649 11.7525 11.7525 11.8557 11.8557 11.8702 11.8702 11.9599 11.9599 12.0049 12.0049 12.0255 12.0255 12.0654 12.0654 12.1005 12.1005 12.1436 12.1436 12.1595 12.1595 12.2122 12.2122 12.2171 12.2171 12.3266 12.3266 12.3622 12.3622 12.4148 12.4148 12.4684 12.4684 12.5011 12.5011 12.5073 12.5073 12.5192 12.5192 12.5662 12.5662 12.5908 12.5908 12.6206 12.6206 12.6446 12.6446 12.6896 12.6896 12.7124 12.7124 12.7256 12.7256 12.7439 12.7439 12.7733 12.7733 12.8131 12.8131 12.8439 12.8439 12.9262 12.9262 12.9794 12.9794 13.0235 13.0235 13.0351 13.0351 13.0772 13.0772 13.0887 13.0887 13.1125 13.1125 13.1433 13.1433 13.1891 13.1891 13.2100 13.2100 13.2339 13.2339 13.2632 13.2632 13.3809 13.3809 13.4151 13.4151 13.4792 13.4792 13.4883 13.4883 13.5209 13.5209 13.5972 13.5972 13.8349 13.8349 13.9262 13.9262 14.1086 14.1086 14.1955 14.1955 14.2257 14.2257 14.2737 14.2737 14.4060 14.4060 14.4484 14.4484 14.5366 14.5366 14.6577 14.6577 14.9385 14.9385 15.4242 15.4242 15.6713 15.6713 15.7882 15.7882 16.0674 16.0674 16.1117 16.1117 16.1945 16.1945 16.9131 16.9131 17.0177 17.0177 17.1555 17.1555 17.5771 17.5771 17.7935 17.7935 17.8427 17.8427 18.5430 18.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9927 0.9927 0.5519 0.5519 0.3872 0.3872 0.0543 0.0543 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3399 ( 10194 PWs) bands (ev): -28.8771 -28.8771 -28.8770 -28.8770 -9.8887 -9.8887 -9.8881 -9.8881 -8.4934 -8.4934 -8.4921 -8.4921 -8.4185 -8.4185 -8.4182 -8.4182 -1.5174 -1.5174 -1.5139 -1.5139 -1.4421 -1.4421 -1.4419 -1.4419 -1.4034 -1.4034 -1.4013 -1.4013 -1.3790 -1.3790 -1.3772 -1.3772 -0.6727 -0.6727 -0.6691 -0.6691 -0.6584 -0.6584 -0.6563 -0.6563 -0.5582 -0.5582 -0.5568 -0.5568 -0.5110 -0.5110 -0.5106 -0.5106 -0.4697 -0.4697 -0.4666 -0.4666 -0.4604 -0.4604 -0.4593 -0.4593 4.4176 4.4176 4.9832 4.9832 6.7581 6.7581 6.7779 6.7779 7.7127 7.7127 7.7490 7.7490 8.3304 8.3304 8.5560 8.5560 8.9597 8.9597 9.2195 9.2195 9.4321 9.4321 9.5005 9.5005 9.6135 9.6135 9.7801 9.7801 9.9381 9.9381 9.9562 9.9562 9.9664 9.9664 10.0427 10.0427 10.1868 10.1868 10.2709 10.2709 10.3313 10.3313 10.3376 10.3376 10.3886 10.3886 10.4430 10.4430 10.4457 10.4457 10.4978 10.4978 10.6882 10.6882 10.7276 10.7276 10.7593 10.7593 10.8184 10.8184 10.8397 10.8397 10.9187 10.9187 10.9460 10.9460 11.0227 11.0227 11.0347 11.0347 11.0489 11.0489 11.0754 11.0754 11.0990 11.0990 11.1572 11.1572 11.1885 11.1885 11.2069 11.2069 11.2337 11.2337 11.2497 11.2497 11.2900 11.2900 11.3156 11.3156 11.3443 11.3443 11.4320 11.4320 11.4733 11.4733 11.5804 11.5804 11.6042 11.6042 11.6528 11.6528 11.6825 11.6825 11.7335 11.7335 11.8242 11.8242 11.8767 11.8767 11.9259 11.9259 11.9475 11.9475 11.9639 11.9639 12.0093 12.0093 12.0251 12.0251 12.0513 12.0513 12.0675 12.0675 12.1180 12.1180 12.1282 12.1282 12.1880 12.1880 12.2216 12.2216 12.2634 12.2634 12.2945 12.2945 12.3140 12.3140 12.3760 12.3760 12.4202 12.4202 12.4744 12.4744 12.5247 12.5247 12.5331 12.5331 12.5646 12.5646 12.5720 12.5720 12.6090 12.6090 12.6222 12.6222 12.6556 12.6556 12.7304 12.7304 12.7746 12.7746 12.8220 12.8220 12.8468 12.8468 12.8796 12.8796 12.9358 12.9358 13.0150 13.0150 13.0623 13.0623 13.0798 13.0798 13.1237 13.1237 13.1434 13.1434 13.1797 13.1797 13.2196 13.2196 13.2335 13.2335 13.2589 13.2589 13.2798 13.2798 13.3194 13.3194 13.3555 13.3555 13.3726 13.3726 13.3940 13.3940 13.4976 13.4976 13.5646 13.5646 13.7294 13.7294 13.7548 13.7548 13.8486 13.8486 14.1473 14.1473 14.3222 14.3222 14.5069 14.5069 14.6285 14.6285 14.7889 14.7889 14.9824 14.9824 15.4553 15.4553 15.5372 15.5372 15.8172 15.8172 16.0041 16.0041 16.3583 16.3583 16.4247 16.4247 16.4830 16.4830 16.5537 16.5537 17.2644 17.2644 17.5223 17.5223 17.8063 17.8063 17.9128 17.9128 18.1159 18.1159 18.4935 18.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9985 0.9985 0.2413 0.2413 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6798 ( 10161 PWs) bands (ev): -28.8769 -28.8769 -28.8768 -28.8768 -9.8903 -9.8903 -9.8897 -9.8897 -8.4919 -8.4919 -8.4906 -8.4906 -8.4255 -8.4255 -8.4253 -8.4253 -1.5159 -1.5159 -1.5125 -1.5125 -1.4460 -1.4460 -1.4452 -1.4452 -1.4055 -1.4055 -1.4036 -1.4036 -1.3763 -1.3763 -1.3744 -1.3744 -0.6776 -0.6776 -0.6739 -0.6739 -0.6576 -0.6576 -0.6555 -0.6555 -0.5541 -0.5541 -0.5526 -0.5526 -0.5121 -0.5121 -0.5118 -0.5118 -0.4686 -0.4686 -0.4657 -0.4657 -0.4592 -0.4592 -0.4577 -0.4577 5.1075 5.1075 5.5935 5.5935 6.7095 6.7095 7.1584 7.1584 7.2951 7.2951 7.4541 7.4541 8.4193 8.4193 8.4399 8.4399 8.6703 8.6703 8.7597 8.7597 9.3138 9.3138 9.4519 9.4519 9.5038 9.5038 9.7832 9.7832 9.8149 9.8149 9.9268 9.9268 10.1086 10.1086 10.2225 10.2225 10.2971 10.2971 10.3048 10.3048 10.4515 10.4515 10.5375 10.5375 10.5865 10.5865 10.6175 10.6175 10.6792 10.6792 10.7710 10.7710 10.8140 10.8140 10.8558 10.8558 10.8800 10.8800 10.8998 10.8998 10.9561 10.9561 10.9715 10.9715 10.9810 10.9810 11.0091 11.0091 11.0290 11.0290 11.0516 11.0516 11.0615 11.0615 11.1221 11.1221 11.1521 11.1521 11.1914 11.1914 11.1996 11.1996 11.2279 11.2279 11.2375 11.2375 11.2604 11.2604 11.2997 11.2997 11.3804 11.3804 11.4096 11.4096 11.4521 11.4521 11.4953 11.4953 11.5287 11.5287 11.5529 11.5529 11.5686 11.5686 11.6031 11.6031 11.6673 11.6673 11.6869 11.6869 11.6973 11.6973 11.7485 11.7485 11.7871 11.7871 11.8250 11.8250 11.8595 11.8595 11.9030 11.9030 11.9237 11.9237 11.9569 11.9569 11.9792 11.9792 12.0182 12.0182 12.0583 12.0583 12.0798 12.0798 12.1194 12.1194 12.1459 12.1459 12.1740 12.1740 12.2858 12.2858 12.3516 12.3516 12.4462 12.4462 12.4712 12.4712 12.5136 12.5136 12.5266 12.5266 12.5517 12.5517 12.5759 12.5759 12.6436 12.6436 12.6488 12.6488 12.6862 12.6862 12.7005 12.7005 12.7086 12.7086 12.7358 12.7358 12.7549 12.7549 12.7811 12.7811 12.8244 12.8244 12.8304 12.8304 12.8485 12.8485 12.9349 12.9349 13.1375 13.1375 13.2260 13.2260 13.2805 13.2805 13.2975 13.2975 13.3013 13.3013 13.3512 13.3512 13.3665 13.3665 13.3802 13.3802 13.4061 13.4061 13.4548 13.4548 13.5110 13.5110 13.6235 13.6235 13.6486 13.6486 14.1134 14.1134 14.1915 14.1915 14.3973 14.3973 14.5395 14.5395 14.6448 14.6448 14.7803 14.7803 14.8242 14.8242 15.5200 15.5200 15.5862 15.5862 15.7880 15.7880 16.1190 16.1190 16.3602 16.3602 16.5607 16.5607 16.7430 16.7430 16.7676 16.7676 17.4177 17.4177 17.4606 17.4606 17.7695 17.7695 18.0087 18.0087 18.1164 18.1164 18.5531 18.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9994 0.9994 0.9962 0.9962 0.8810 0.8810 0.1065 0.1065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 10225 PWs) bands (ev): -28.8772 -28.8772 -28.8772 -28.8772 -9.8876 -9.8876 -9.8873 -9.8873 -8.4941 -8.4941 -8.4934 -8.4934 -8.4140 -8.4140 -8.4139 -8.4139 -1.5165 -1.5165 -1.5147 -1.5147 -1.4416 -1.4416 -1.4412 -1.4412 -1.4031 -1.4031 -1.4019 -1.4019 -1.3786 -1.3786 -1.3778 -1.3778 -0.6705 -0.6705 -0.6687 -0.6687 -0.6569 -0.6569 -0.6559 -0.6559 -0.5588 -0.5588 -0.5585 -0.5585 -0.5120 -0.5120 -0.5117 -0.5117 -0.4686 -0.4686 -0.4657 -0.4657 -0.4611 -0.4611 -0.4601 -0.4601 4.3595 4.3595 4.7075 4.7075 5.9869 5.9869 6.3107 6.3107 7.7511 7.7511 8.4460 8.4460 8.4999 8.4999 9.0495 9.0495 9.2309 9.2309 9.4288 9.4288 9.4999 9.4999 9.5868 9.5868 9.7508 9.7508 9.8460 9.8460 9.9062 9.9062 9.9455 9.9455 9.9916 9.9916 9.9940 9.9940 10.1004 10.1004 10.1420 10.1420 10.1694 10.1694 10.2784 10.2784 10.2914 10.2914 10.3781 10.3781 10.4463 10.4463 10.4786 10.4786 10.5085 10.5085 10.5806 10.5806 10.6423 10.6423 10.7374 10.7374 10.7902 10.7902 10.8284 10.8284 10.8362 10.8362 10.9059 10.9059 10.9114 10.9114 11.0166 11.0166 11.0824 11.0824 11.1593 11.1593 11.1833 11.1833 11.2121 11.2121 11.2354 11.2354 11.2666 11.2666 11.2943 11.2943 11.3174 11.3174 11.3786 11.3786 11.4481 11.4481 11.4733 11.4733 11.5253 11.5253 11.6889 11.6889 11.7036 11.7036 11.7187 11.7187 11.7904 11.7904 11.7981 11.7981 11.8443 11.8443 11.8996 11.8996 12.0124 12.0124 12.0469 12.0469 12.0903 12.0903 12.1102 12.1102 12.1317 12.1317 12.1511 12.1511 12.1688 12.1688 12.2240 12.2240 12.2803 12.2803 12.3038 12.3038 12.3171 12.3171 12.3878 12.3878 12.4174 12.4174 12.4642 12.4642 12.4889 12.4889 12.5229 12.5229 12.5474 12.5474 12.5649 12.5649 12.6040 12.6040 12.6062 12.6062 12.6343 12.6343 12.6658 12.6658 12.6822 12.6822 12.7710 12.7710 12.7904 12.7904 12.8018 12.8018 12.8153 12.8153 12.8375 12.8375 12.8490 12.8490 12.9604 12.9604 13.0024 13.0024 13.0312 13.0312 13.0407 13.0407 13.0737 13.0737 13.0879 13.0879 13.0998 13.0998 13.1285 13.1285 13.2161 13.2161 13.2780 13.2780 13.2973 13.2973 13.3820 13.3820 13.4221 13.4221 13.4333 13.4333 13.4708 13.4708 13.5736 13.5736 13.8619 13.8619 13.9605 13.9605 14.0121 14.0121 14.0777 14.0777 14.1267 14.1267 14.1535 14.1535 14.3254 14.3254 14.4222 14.4222 14.7375 14.7375 14.8340 14.8340 14.8853 14.8853 15.4303 15.4303 15.5009 15.5009 15.6731 15.6731 16.4428 16.4428 16.4594 16.4594 16.5306 16.5306 16.9758 16.9758 17.0178 17.0178 17.2623 17.2623 17.6746 17.6746 17.8913 17.8913 18.1185 18.1185 18.4701 18.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9880 0.9880 0.9729 0.9729 0.6959 0.6959 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3399 ( 10196 PWs) bands (ev): -28.8771 -28.8771 -28.8771 -28.8771 -9.8886 -9.8886 -9.8883 -9.8883 -8.4931 -8.4931 -8.4925 -8.4925 -8.4184 -8.4184 -8.4183 -8.4183 -1.5156 -1.5156 -1.5138 -1.5138 -1.4436 -1.4436 -1.4434 -1.4434 -1.4046 -1.4046 -1.4035 -1.4035 -1.3768 -1.3768 -1.3759 -1.3759 -0.6737 -0.6737 -0.6719 -0.6719 -0.6564 -0.6564 -0.6554 -0.6554 -0.5563 -0.5563 -0.5553 -0.5553 -0.5128 -0.5128 -0.5125 -0.5125 -0.4680 -0.4680 -0.4651 -0.4651 -0.4605 -0.4605 -0.4595 -0.4595 4.6100 4.6100 4.9432 4.9432 6.2371 6.2371 6.5386 6.5386 7.9020 7.9020 8.1707 8.1707 8.5096 8.5096 8.5468 8.5468 9.0542 9.0542 9.2090 9.2090 9.2800 9.2800 9.4790 9.4790 9.5872 9.5872 9.7343 9.7343 9.9218 9.9218 10.0167 10.0167 10.0544 10.0544 10.0954 10.0954 10.1338 10.1338 10.2953 10.2953 10.3466 10.3466 10.3840 10.3840 10.4264 10.4264 10.4517 10.4517 10.4738 10.4738 10.5545 10.5545 10.5694 10.5694 10.6887 10.6887 10.7590 10.7590 10.7792 10.7792 10.8371 10.8371 10.8576 10.8576 10.8618 10.8618 10.9596 10.9596 11.0126 11.0126 11.0530 11.0530 11.0737 11.0737 11.1214 11.1214 11.1511 11.1511 11.1814 11.1814 11.2529 11.2529 11.2819 11.2819 11.2923 11.2923 11.3519 11.3519 11.3828 11.3828 11.4253 11.4253 11.4672 11.4672 11.4829 11.4829 11.5040 11.5040 11.5709 11.5709 11.6601 11.6601 11.7071 11.7071 11.8208 11.8208 11.8358 11.8358 11.8859 11.8859 11.9662 11.9662 11.9979 11.9979 12.0175 12.0175 12.0390 12.0390 12.0691 12.0691 12.0874 12.0874 12.1063 12.1063 12.1413 12.1413 12.1893 12.1893 12.1963 12.1963 12.2336 12.2336 12.2640 12.2640 12.2794 12.2794 12.3011 12.3011 12.3714 12.3714 12.4062 12.4062 12.4318 12.4318 12.4689 12.4689 12.4959 12.4959 12.5341 12.5341 12.5368 12.5368 12.5589 12.5589 12.5828 12.5828 12.6213 12.6213 12.6508 12.6508 12.7836 12.7836 12.8120 12.8120 12.8352 12.8352 12.8819 12.8819 12.9137 12.9137 12.9448 12.9448 12.9830 12.9830 13.0284 13.0284 13.0579 13.0579 13.1227 13.1227 13.1526 13.1526 13.1857 13.1857 13.2015 13.2015 13.2231 13.2231 13.2313 13.2313 13.2550 13.2550 13.3474 13.3474 13.3737 13.3737 13.3881 13.3881 13.4131 13.4131 13.5183 13.5183 13.6292 13.6292 13.7961 13.7961 14.2188 14.2188 14.2682 14.2682 14.3654 14.3654 14.5243 14.5243 14.5764 14.5764 14.8079 14.8079 15.0407 15.0407 15.2276 15.2276 15.3138 15.3138 15.8530 15.8530 15.9795 15.9795 16.2129 16.2129 16.4668 16.4668 16.6591 16.6591 16.7103 16.7103 17.2381 17.2381 17.5077 17.5077 17.7165 17.7165 17.8992 17.8992 18.4267 18.4267 18.4456 18.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9990 0.9990 0.9937 0.9937 0.0651 0.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6798 ( 10196 PWs) bands (ev): -28.8769 -28.8769 -28.8769 -28.8769 -9.8902 -9.8902 -9.8899 -9.8899 -8.4917 -8.4917 -8.4910 -8.4910 -8.4254 -8.4254 -8.4253 -8.4253 -1.5140 -1.5140 -1.5123 -1.5123 -1.4471 -1.4471 -1.4468 -1.4468 -1.4070 -1.4070 -1.4059 -1.4059 -1.3740 -1.3740 -1.3730 -1.3730 -0.6785 -0.6785 -0.6767 -0.6767 -0.6556 -0.6556 -0.6546 -0.6546 -0.5520 -0.5520 -0.5511 -0.5511 -0.5142 -0.5142 -0.5138 -0.5138 -0.4667 -0.4667 -0.4636 -0.4636 -0.4595 -0.4595 -0.4583 -0.4583 5.2760 5.2760 5.5547 5.5547 6.8732 6.8732 6.8935 6.8935 7.1322 7.1322 7.2593 7.2593 8.0808 8.0808 8.3015 8.3015 8.8087 8.8087 9.2844 9.2844 9.4711 9.4711 9.5844 9.5844 9.6006 9.6006 9.7173 9.7173 9.8294 9.8294 10.0014 10.0014 10.0617 10.0617 10.1050 10.1050 10.2231 10.2231 10.3503 10.3503 10.4773 10.4773 10.5988 10.5988 10.6518 10.6518 10.6846 10.6846 10.7420 10.7420 10.7934 10.7934 10.8177 10.8177 10.8539 10.8539 10.8680 10.8680 10.8958 10.8958 10.9075 10.9075 10.9420 10.9420 10.9846 10.9846 10.9953 10.9953 11.0309 11.0309 11.0418 11.0418 11.0712 11.0712 11.1053 11.1053 11.1397 11.1397 11.1554 11.1554 11.2034 11.2034 11.2421 11.2421 11.2676 11.2676 11.2795 11.2795 11.2943 11.2943 11.3231 11.3231 11.3549 11.3549 11.3669 11.3669 11.3963 11.3963 11.4700 11.4700 11.5249 11.5249 11.5508 11.5508 11.5858 11.5858 11.6206 11.6206 11.7264 11.7264 11.7552 11.7552 11.7852 11.7852 11.7980 11.7980 11.8422 11.8422 11.9093 11.9093 11.9434 11.9434 11.9850 11.9850 12.0152 12.0152 12.0496 12.0496 12.1007 12.1007 12.1248 12.1248 12.1546 12.1546 12.1826 12.1826 12.2157 12.2157 12.2679 12.2679 12.2960 12.2960 12.3553 12.3553 12.3930 12.3930 12.4104 12.4104 12.4592 12.4592 12.5090 12.5090 12.5362 12.5362 12.5478 12.5478 12.5618 12.5618 12.5881 12.5881 12.6203 12.6203 12.6441 12.6441 12.6763 12.6763 12.7043 12.7043 12.7295 12.7295 12.7656 12.7656 12.8045 12.8045 12.8258 12.8258 12.8446 12.8446 12.9012 12.9012 13.0888 13.0888 13.2150 13.2150 13.2485 13.2485 13.2772 13.2772 13.2880 13.2880 13.3024 13.3024 13.3044 13.3044 13.3322 13.3322 13.5192 13.5192 13.6883 13.6883 13.7685 13.7685 13.7891 13.7891 13.8689 13.8689 14.1379 14.1379 14.2648 14.2648 14.4089 14.4089 14.4599 14.4599 14.6642 14.6642 14.6925 14.6925 14.9125 14.9125 14.9929 14.9929 15.1440 15.1440 15.5946 15.5946 15.6503 15.6503 16.3209 16.3209 16.6952 16.6952 16.7641 16.7641 17.1685 17.1685 17.4732 17.4732 17.5694 17.5694 17.6769 17.6769 17.8454 17.8454 18.2459 18.2459 18.7710 18.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0613 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.4820 ev ! total energy = -2538.16638763 Ry Harris-Foulkes estimate = -2538.16638763 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -424.68214607 Ry hartree contribution = 547.17429169 Ry xc contribution = -972.90593019 Ry ewald contribution = -1687.75132606 Ry smearing contrib. (-TS) = -0.00127699 Ry convergence has been achieved in 15 iterations Writing output data file YIn2Ni9.save init_run : 15.43s CPU 11.31s WALL ( 1 calls) electrons : 513.98s CPU 403.16s WALL ( 1 calls) Called by init_run: wfcinit : 12.92s CPU 9.84s WALL ( 1 calls) potinit : 0.32s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 408.56s CPU 346.91s WALL ( 15 calls) sum_band : 89.00s CPU 46.64s WALL ( 15 calls) v_of_rho : 0.44s CPU 0.22s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.42s CPU 0.21s WALL ( 16 calls) newd : 16.01s CPU 9.24s WALL ( 16 calls) mix_rho : 0.47s CPU 0.25s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.24s CPU 0.66s WALL ( 279 calls) cegterg : 389.16s CPU 336.85s WALL ( 135 calls) Called by sum_band: sum_band:bec : 15.48s CPU 7.83s WALL ( 135 calls) addusdens : 5.96s CPU 3.76s WALL ( 15 calls) Called by *egterg: h_psi : 200.66s CPU 145.30s WALL ( 595 calls) s_psi : 39.52s CPU 39.60s WALL ( 595 calls) g_psi : 0.28s CPU 0.28s WALL ( 451 calls) cdiaghg : 114.83s CPU 116.68s WALL ( 586 calls) cegterg:over : 16.43s CPU 16.38s WALL ( 451 calls) cegterg:upda : 10.49s CPU 10.63s WALL ( 451 calls) cegterg:last : 6.32s CPU 6.41s WALL ( 141 calls) cdiaghg:chol : 7.81s CPU 8.00s WALL ( 586 calls) cdiaghg:inve : 6.04s CPU 6.15s WALL ( 586 calls) cdiaghg:para : 12.98s CPU 13.12s WALL ( 1172 calls) Called by h_psi: h_psi:vloc : 147.22s CPU 91.82s WALL ( 595 calls) h_psi:vnl : 52.25s CPU 52.63s WALL ( 595 calls) add_vuspsi : 27.77s CPU 28.11s WALL ( 595 calls) General routines calbec : 49.23s CPU 37.08s WALL ( 730 calls) fft : 1.25s CPU 0.67s WALL ( 480 calls) ffts : 0.16s CPU 0.08s WALL ( 124 calls) fftw : 174.27s CPU 103.69s WALL ( 508484 calls) interpolate : 0.32s CPU 0.17s WALL ( 124 calls) Parallel routines fft_scatter : 61.94s CPU 43.07s WALL ( 509088 calls) PWSCF : 8m56.57s CPU 7m15.80s WALL This run was terminated on: 1:26:55 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=