Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5: 8: 7 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 125 35 2687 2687 405 Max 126 126 36 2690 2690 408 Sum 9041 9041 2561 193513 193513 29265 bravais-lattice index = 14 lattice parameter (alat) = 18.8595 a.u. unit-cell volume = 2002.9673 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 18.859465 celldm(2)= 1.000000 celldm(3)= 0.298597 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 0.298597 ) 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 3.348993 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ti 12.00 47.86700 Ti( 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3348993), wk = 0.0222222 k( 3) = ( 0.0000000 0.0000000 0.6697987), wk = 0.0222222 k( 4) = ( 0.0000000 0.0000000 1.0046980), wk = 0.0222222 k( 5) = ( 0.0000000 0.0000000 1.3395973), wk = 0.0222222 k( 6) = ( 0.0000000 0.0000000 -1.6744966), wk = 0.0111111 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 0.3348993), wk = 0.0888889 k( 9) = ( 0.0000000 0.3333333 0.6697987), wk = 0.0888889 k( 10) = ( 0.0000000 0.3333333 1.0046980), wk = 0.0888889 k( 11) = ( 0.0000000 0.3333333 1.3395973), wk = 0.0888889 k( 12) = ( 0.0000000 0.3333333 -1.6744966), wk = 0.0444444 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.3348993), wk = 0.0888889 k( 15) = ( 0.3333333 0.3333333 0.6697987), wk = 0.0888889 k( 16) = ( 0.3333333 0.3333333 1.0046980), wk = 0.0888889 k( 17) = ( 0.3333333 0.3333333 1.3395973), wk = 0.0888889 k( 18) = ( 0.3333333 0.3333333 -1.6744966), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0222222 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 0.1000000), wk = 0.0888889 k( 9) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0888889 k( 10) = ( 0.0000000 0.3333333 0.3000000), wk = 0.0888889 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0888889 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0444444 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 16) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0888889 k( 17) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0444444 Dense grid: 193513 G-vectors FFT dimensions: ( 108, 108, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.23 Mb ( 688, 212) NL pseudopotentials 2.50 Mb ( 344, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2690) G-vector shells 0.01 Mb ( 1303) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.90 Mb ( 688, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 3.08 Mb ( 476, 2, 212) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 175.30493, renormalised to 176.00000 Starting wfc are 144 randomized atomic wfcs + 68 random wfc total cpu time spent up to now is 11.3 secs per-process dynamical memory: 97.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 3.1 total cpu time spent up to now is 120.4 secs total energy = -1812.75105809 Ry Harris-Foulkes estimate = -1814.03527703 Ry estimated scf accuracy < 1.62070079 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 4.7 total cpu time spent up to now is 168.3 secs total energy = -1811.34417338 Ry Harris-Foulkes estimate = -1815.76552682 Ry estimated scf accuracy < 16.57362055 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 6.6 total cpu time spent up to now is 218.9 secs total energy = -1812.64369371 Ry Harris-Foulkes estimate = -1814.26633620 Ry estimated scf accuracy < 16.18124593 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 5.3 total cpu time spent up to now is 253.4 secs total energy = -1813.54709887 Ry Harris-Foulkes estimate = -1813.82145081 Ry estimated scf accuracy < 2.06427958 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 2.1 total cpu time spent up to now is 280.8 secs total energy = -1813.66671544 Ry Harris-Foulkes estimate = -1813.67632664 Ry estimated scf accuracy < 0.06474483 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-05, avg # of iterations = 7.9 total cpu time spent up to now is 325.9 secs total energy = -1813.67355997 Ry Harris-Foulkes estimate = -1813.67848245 Ry estimated scf accuracy < 0.03324147 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 2.7 total cpu time spent up to now is 354.1 secs total energy = -1813.67482404 Ry Harris-Foulkes estimate = -1813.67534472 Ry estimated scf accuracy < 0.00612683 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 4.9 total cpu time spent up to now is 386.6 secs total energy = -1813.67502359 Ry Harris-Foulkes estimate = -1813.67514518 Ry estimated scf accuracy < 0.00125609 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 6.6 total cpu time spent up to now is 421.5 secs total energy = -1813.67510071 Ry Harris-Foulkes estimate = -1813.67512014 Ry estimated scf accuracy < 0.00007856 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 6.3 total cpu time spent up to now is 459.0 secs total energy = -1813.67511713 Ry Harris-Foulkes estimate = -1813.67512164 Ry estimated scf accuracy < 0.00004543 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 1.2 total cpu time spent up to now is 485.1 secs total energy = -1813.67511913 Ry Harris-Foulkes estimate = -1813.67511941 Ry estimated scf accuracy < 0.00000122 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-10, avg # of iterations = 5.7 total cpu time spent up to now is 522.9 secs total energy = -1813.67511944 Ry Harris-Foulkes estimate = -1813.67511945 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 3.4 total cpu time spent up to now is 554.5 secs total energy = -1813.67511945 Ry Harris-Foulkes estimate = -1813.67511945 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-12, avg # of iterations = 4.4 total cpu time spent up to now is 586.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24041 PWs) bands (ev): -45.0122 -45.0122 -45.0122 -45.0122 -44.7898 -44.7898 -44.7898 -44.7898 -44.7872 -44.7872 -44.7872 -44.7872 -21.7248 -21.7248 -21.7244 -21.7244 -21.4742 -21.4742 -21.4727 -21.4727 -21.4600 -21.4600 -21.4594 -21.4594 -21.0773 -21.0773 -21.0773 -21.0773 -20.8962 -20.8962 -20.8950 -20.8950 -20.8768 -20.8768 -20.8762 -20.8762 -20.7883 -20.7883 -20.7879 -20.7879 -20.6556 -20.6556 -20.6555 -20.6555 -20.6327 -20.6327 -20.6323 -20.6323 -3.0056 -3.0056 -2.9787 -2.9787 -2.9763 -2.9763 -2.9569 -2.9569 -2.9525 -2.9525 -2.9417 -2.9417 -2.9182 -2.9182 -2.8944 -2.8944 -2.8725 -2.8725 -2.8376 -2.8376 -2.7912 -2.7912 -2.7814 -2.7814 -2.7604 -2.7604 -2.7550 -2.7550 -2.7481 -2.7481 -2.7366 -2.7366 -2.0558 -2.0558 -2.0407 -2.0407 -2.0403 -2.0403 -2.0340 -2.0340 -2.0333 -2.0333 -2.0277 -2.0277 -2.0086 -2.0086 -1.9964 -1.9964 -1.9767 -1.9767 -1.9639 -1.9639 -1.9619 -1.9619 -1.9370 -1.9370 -1.9249 -1.9249 -1.9232 -1.9232 -1.9176 -1.9176 -1.8927 -1.8927 -1.7869 -1.7869 -1.7765 -1.7765 -1.7698 -1.7698 -1.7638 -1.7638 -1.7533 -1.7533 -1.7216 -1.7216 -1.6968 -1.6968 -1.6896 -1.6896 2.8105 2.8105 3.7743 3.7743 4.4254 4.4254 4.4339 4.4339 5.6091 5.6091 5.6336 5.6336 5.6383 5.6383 7.1907 7.1907 7.6598 7.6598 7.7400 7.7400 9.5841 9.5841 9.7424 9.7424 10.0944 10.0944 10.3819 10.3819 10.4216 10.4216 10.6711 10.6711 10.7115 10.7115 10.7509 10.7509 10.8721 10.8721 11.3172 11.3172 11.4341 11.4341 11.5722 11.5722 12.1799 12.1799 12.3508 12.3508 12.3662 12.3662 12.7025 12.7025 12.8159 12.8159 12.8476 12.8476 12.9072 12.9072 13.2514 13.2514 13.2528 13.2528 13.3161 13.3161 13.5849 13.5849 13.6097 13.6097 13.7113 13.7113 13.7514 13.7514 13.7547 13.7547 13.8798 13.8798 13.9946 13.9946 14.0648 14.0648 14.0857 14.0857 14.1650 14.1650 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 0.3864 0.3864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3349 ( 24168 PWs) bands (ev): -45.0092 -45.0092 -45.0092 -45.0092 -44.7870 -44.7870 -44.7870 -44.7870 -44.7846 -44.7846 -44.7846 -44.7846 -21.7256 -21.7256 -21.7253 -21.7253 -21.4750 -21.4750 -21.4738 -21.4738 -21.4630 -21.4630 -21.4625 -21.4625 -21.0787 -21.0787 -21.0787 -21.0787 -20.9123 -20.9123 -20.9115 -20.9115 -20.8683 -20.8683 -20.8676 -20.8676 -20.7967 -20.7967 -20.7964 -20.7964 -20.6759 -20.6759 -20.6758 -20.6758 -20.6528 -20.6528 -20.6525 -20.6525 -2.9660 -2.9660 -2.9449 -2.9449 -2.9392 -2.9392 -2.9230 -2.9230 -2.9199 -2.9199 -2.9080 -2.9080 -2.9022 -2.9022 -2.8707 -2.8707 -2.8532 -2.8532 -2.8324 -2.8324 -2.7899 -2.7899 -2.7800 -2.7800 -2.7616 -2.7616 -2.7574 -2.7574 -2.7472 -2.7472 -2.7370 -2.7370 -2.0616 -2.0616 -2.0427 -2.0427 -2.0402 -2.0402 -2.0363 -2.0363 -2.0333 -2.0333 -2.0247 -2.0247 -2.0163 -2.0163 -2.0023 -2.0023 -1.9753 -1.9753 -1.9640 -1.9640 -1.9538 -1.9538 -1.9515 -1.9515 -1.9330 -1.9330 -1.9166 -1.9166 -1.9154 -1.9154 -1.8825 -1.8825 -1.8127 -1.8127 -1.8028 -1.8028 -1.7950 -1.7950 -1.7878 -1.7878 -1.7642 -1.7642 -1.7439 -1.7439 -1.7150 -1.7150 -1.6958 -1.6958 2.9916 2.9916 3.9404 3.9404 4.5973 4.5973 4.6059 4.6059 5.7656 5.7656 5.7861 5.7861 5.7909 5.7909 7.4071 7.4071 7.8046 7.8046 7.9394 7.9394 9.7425 9.7425 9.9015 9.9015 10.1598 10.1598 10.5017 10.5017 10.6094 10.6094 10.8176 10.8176 10.8484 10.8484 10.8958 10.8958 11.0138 11.0138 11.4002 11.4002 11.4938 11.4938 11.6765 11.6765 12.1623 12.1623 12.2872 12.2872 12.2967 12.2967 12.7767 12.7767 12.8036 12.8036 12.8932 12.8932 12.9530 12.9530 13.1760 13.1760 13.1805 13.1805 13.3648 13.3648 13.5389 13.5389 13.5510 13.5510 13.5769 13.5769 13.6135 13.6135 13.6779 13.6779 13.7139 13.7139 13.9692 13.9692 14.0633 14.0633 14.1796 14.1796 14.1834 14.1834 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 0.6977 0.6977 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6698 ( 24200 PWs) bands (ev): -45.0013 -45.0013 -45.0012 -45.0012 -44.7795 -44.7795 -44.7795 -44.7795 -44.7778 -44.7778 -44.7778 -44.7778 -21.7292 -21.7292 -21.7290 -21.7290 -21.4795 -21.4795 -21.4789 -21.4789 -21.4722 -21.4722 -21.4722 -21.4722 -21.0885 -21.0885 -21.0884 -21.0884 -20.9397 -20.9397 -20.9394 -20.9394 -20.8577 -20.8577 -20.8571 -20.8571 -20.8149 -20.8149 -20.8146 -20.8146 -20.7274 -20.7274 -20.7274 -20.7274 -20.7012 -20.7012 -20.7012 -20.7012 -2.8907 -2.8907 -2.8807 -2.8807 -2.8799 -2.8799 -2.8594 -2.8594 -2.8588 -2.8588 -2.8542 -2.8542 -2.8438 -2.8438 -2.8411 -2.8411 -2.8108 -2.8108 -2.8048 -2.8048 -2.7868 -2.7868 -2.7782 -2.7782 -2.7676 -2.7676 -2.7650 -2.7650 -2.7494 -2.7494 -2.7425 -2.7425 -2.0608 -2.0608 -2.0354 -2.0354 -2.0316 -2.0316 -2.0268 -2.0268 -2.0249 -2.0249 -2.0172 -2.0172 -2.0010 -2.0010 -1.9887 -1.9887 -1.9871 -1.9871 -1.9803 -1.9803 -1.9648 -1.9648 -1.9512 -1.9512 -1.9213 -1.9213 -1.9101 -1.9101 -1.8883 -1.8883 -1.8740 -1.8740 -1.8715 -1.8715 -1.8484 -1.8484 -1.8432 -1.8432 -1.8318 -1.8318 -1.7938 -1.7938 -1.7787 -1.7787 -1.7552 -1.7552 -1.7044 -1.7044 3.5404 3.5404 4.4435 4.4435 5.1136 5.1136 5.1227 5.1227 6.2323 6.2323 6.2500 6.2500 6.2551 6.2551 8.0247 8.0247 8.2404 8.2404 8.5092 8.5092 10.1651 10.1651 10.3065 10.3065 10.3257 10.3257 10.8222 10.8222 11.0319 11.0319 11.0895 11.0895 11.1148 11.1148 11.1614 11.1614 11.3960 11.3960 11.6017 11.6017 11.6256 11.6256 11.8352 11.8352 12.1643 12.1643 12.1647 12.1647 12.1922 12.1922 12.8225 12.8225 12.8533 12.8533 12.8637 12.8637 12.9225 12.9225 12.9844 12.9844 13.1958 13.1958 13.2673 13.2673 13.2700 13.2700 13.2817 13.2817 13.4736 13.4736 13.4977 13.4977 13.5300 13.5300 13.5682 13.5682 14.0603 14.0603 14.0754 14.0754 14.3130 14.3130 14.3154 14.3154 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 0.6650 0.6650 0.6592 0.6592 0.2035 0.2035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0047 ( 24212 PWs) bands (ev): -44.9914 -44.9914 -44.9914 -44.9914 -44.7702 -44.7702 -44.7702 -44.7702 -44.7693 -44.7693 -44.7693 -44.7693 -21.7366 -21.7366 -21.7365 -21.7365 -21.4922 -21.4922 -21.4921 -21.4921 -21.4858 -21.4858 -21.4856 -21.4856 -21.1146 -21.1146 -21.1146 -21.1146 -20.9572 -20.9572 -20.9572 -20.9572 -20.8534 -20.8534 -20.8531 -20.8531 -20.8297 -20.8297 -20.8296 -20.8296 -20.7852 -20.7852 -20.7851 -20.7851 -20.7541 -20.7541 -20.7541 -20.7541 -2.8822 -2.8822 -2.8471 -2.8471 -2.8411 -2.8411 -2.8245 -2.8245 -2.8233 -2.8233 -2.8158 -2.8158 -2.8077 -2.8077 -2.8042 -2.8042 -2.7982 -2.7982 -2.7979 -2.7979 -2.7862 -2.7862 -2.7821 -2.7821 -2.7775 -2.7775 -2.7729 -2.7729 -2.7716 -2.7716 -2.7598 -2.7598 -2.0887 -2.0887 -2.0545 -2.0545 -2.0350 -2.0350 -2.0333 -2.0333 -2.0097 -2.0097 -2.0010 -2.0010 -1.9829 -1.9829 -1.9822 -1.9822 -1.9631 -1.9631 -1.9564 -1.9564 -1.9523 -1.9523 -1.9473 -1.9473 -1.9418 -1.9418 -1.9373 -1.9373 -1.8811 -1.8811 -1.8415 -1.8415 -1.8374 -1.8374 -1.8122 -1.8122 -1.8010 -1.8010 -1.7941 -1.7941 -1.7837 -1.7837 -1.7817 -1.7817 -1.7697 -1.7697 -1.7053 -1.7053 4.4655 4.4655 5.2885 5.2885 5.9737 5.9737 5.9839 5.9839 6.9944 6.9944 7.0364 7.0364 7.0423 7.0423 8.9254 8.9254 8.9715 8.9715 9.3592 9.3592 10.4360 10.4360 10.6511 10.6511 10.7809 10.7809 10.9838 10.9838 11.1375 11.1375 11.1706 11.1706 11.2129 11.2129 11.2643 11.2643 11.5329 11.5329 11.5340 11.5340 11.5943 11.5943 11.8653 11.8653 12.1187 12.1187 12.1227 12.1227 12.2802 12.2802 12.3013 12.3013 12.3052 12.3052 12.3496 12.3496 12.8747 12.8747 13.0759 13.0759 13.0980 13.0980 13.1040 13.1040 13.1292 13.1292 13.1991 13.1991 13.4636 13.4636 13.6971 13.6971 13.7462 13.7462 13.7501 13.7501 14.1982 14.1982 14.2238 14.2238 14.4056 14.4058 14.4500 14.4666 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 0.9827 0.9827 0.9768 0.9768 0.0004 0.0004 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.3396 ( 24232 PWs) bands (ev): -44.9835 -44.9835 -44.9835 -44.9835 -44.7627 -44.7627 -44.7627 -44.7627 -44.7625 -44.7625 -44.7625 -44.7625 -21.7456 -21.7456 -21.7455 -21.7455 -21.5089 -21.5089 -21.5086 -21.5086 -21.4988 -21.4988 -21.4985 -21.4985 -21.1443 -21.1443 -21.1443 -21.1443 -20.9618 -20.9618 -20.9617 -20.9617 -20.8597 -20.8597 -20.8595 -20.8595 -20.8398 -20.8398 -20.8398 -20.8398 -20.8127 -20.8127 -20.8126 -20.8126 -20.7960 -20.7960 -20.7959 -20.7959 -2.8794 -2.8794 -2.8485 -2.8485 -2.8351 -2.8351 -2.8311 -2.8311 -2.8241 -2.8241 -2.8215 -2.8215 -2.8200 -2.8200 -2.8165 -2.8165 -2.8165 -2.8165 -2.8051 -2.8051 -2.8010 -2.8010 -2.7988 -2.7988 -2.7903 -2.7903 -2.7852 -2.7852 -2.7723 -2.7723 -2.7591 -2.7591 -2.1383 -2.1383 -2.1093 -2.1093 -2.0634 -2.0634 -2.0293 -2.0293 -2.0283 -2.0283 -2.0215 -2.0215 -2.0134 -2.0134 -1.9986 -1.9986 -1.9812 -1.9812 -1.9596 -1.9596 -1.9497 -1.9497 -1.9382 -1.9382 -1.9065 -1.9065 -1.8785 -1.8785 -1.8734 -1.8734 -1.8077 -1.8077 -1.7768 -1.7768 -1.7433 -1.7433 -1.7149 -1.7149 -1.7138 -1.7138 -1.7018 -1.7018 -1.6918 -1.6918 -1.6847 -1.6847 -1.6801 -1.6801 5.7473 5.7473 6.4257 6.4257 7.1454 7.1454 7.1586 7.1586 7.9667 7.9667 8.1169 8.1169 8.1249 8.1249 9.5420 9.5420 9.7104 9.7104 9.9847 9.9847 10.2736 10.2736 10.3923 10.3923 10.4286 10.4286 10.4453 10.4453 10.6761 10.6761 10.7665 10.7665 10.7830 10.7830 10.9583 10.9583 11.1900 11.1900 11.2441 11.2441 11.2667 11.2667 11.5383 11.5383 11.5526 11.5526 11.8653 11.8653 12.1071 12.1071 12.1279 12.1279 12.2254 12.2254 12.4384 12.4384 12.4993 12.4993 12.9721 12.9721 13.1267 13.1267 13.1635 13.1635 13.2003 13.2003 13.2070 13.2070 13.3765 13.3765 13.7747 13.7747 14.0096 14.0096 14.0688 14.0688 14.1710 14.1710 14.2128 14.2128 14.2444 14.2444 14.4637 14.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.9664 0.9664 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.6745 ( 24272 PWs) bands (ev): -44.9804 -44.9804 -44.9804 -44.9804 -44.7599 -44.7599 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-1.6378 -1.6249 -1.6249 6.9332 6.9332 7.2901 7.2901 8.1070 8.1070 8.1642 8.1642 8.1840 8.1840 8.6160 8.6160 9.0971 9.0971 9.1185 9.1185 9.2648 9.2648 9.2657 9.2657 9.3463 9.3463 9.9598 9.9598 10.1962 10.1962 10.2052 10.2052 10.5800 10.5800 10.5915 10.5915 10.6861 10.6861 10.9635 10.9635 11.0548 11.0548 11.1948 11.1948 11.3593 11.3593 11.3797 11.3797 11.3916 11.3916 11.9676 11.9676 12.0766 12.0766 12.0988 12.0988 12.1612 12.1612 12.2485 12.2485 12.3201 12.3201 12.3807 12.3807 13.1645 13.1645 13.1949 13.1949 13.4308 13.4308 13.4585 13.4585 13.4768 13.4768 13.5753 13.5753 13.8062 13.8062 13.9061 13.9061 14.1359 14.1359 14.2781 14.2783 14.4090 14.4090 14.4299 14.4299 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 24118 PWs) bands (ev): -45.0122 -45.0122 -45.0122 -45.0122 -44.7898 -44.7898 -44.7898 -44.7898 -44.7872 -44.7872 -44.7872 -44.7872 -21.7247 -21.7247 -21.7245 -21.7245 -21.4738 -21.4738 -21.4731 -21.4731 -21.4598 -21.4598 -21.4595 -21.4595 -21.0773 -21.0773 -21.0773 -21.0773 -20.8959 -20.8959 -20.8953 -20.8953 -20.8767 -20.8767 -20.8764 -20.8764 -20.7882 -20.7882 -20.7880 -20.7880 -20.6556 -20.6556 -20.6555 -20.6555 -20.6326 -20.6326 -20.6324 -20.6324 -3.0007 -3.0007 -2.9895 -2.9895 -2.9690 -2.9690 -2.9594 -2.9594 -2.9525 -2.9525 -2.9458 -2.9458 -2.9076 -2.9076 -2.8968 -2.8968 -2.8661 -2.8661 -2.8485 -2.8485 -2.7845 -2.7845 -2.7782 -2.7782 -2.7637 -2.7637 -2.7615 -2.7615 -2.7449 -2.7449 -2.7392 -2.7392 -2.0536 -2.0536 -2.0473 -2.0473 -2.0380 -2.0380 -2.0361 -2.0361 -2.0310 -2.0310 -2.0283 -2.0283 -2.0042 -2.0042 -1.9984 -1.9984 -1.9742 -1.9742 -1.9689 -1.9689 -1.9530 -1.9530 -1.9394 -1.9394 -1.9280 -1.9280 -1.9222 -1.9222 -1.9159 -1.9159 -1.9013 -1.9013 -1.7837 -1.7837 -1.7754 -1.7754 -1.7745 -1.7745 -1.7681 -1.7681 -1.7329 -1.7329 -1.7139 -1.7139 -1.7023 -1.7023 -1.7019 -1.7019 2.9678 2.9678 3.3954 3.3954 4.5943 4.5943 4.7470 4.7470 5.0610 5.0610 5.2805 5.2805 6.3092 6.3092 7.2150 7.2150 7.8211 7.8211 8.3437 8.3437 9.0598 9.0598 9.3676 9.3676 9.6962 9.6962 9.9720 9.9720 10.1914 10.1914 10.4167 10.4167 10.8609 10.8609 11.0656 11.0656 11.3899 11.3899 11.4298 11.4298 11.5876 11.5876 11.6160 11.6160 12.0144 12.0144 12.0898 12.0898 12.4486 12.4486 12.7131 12.7131 12.8502 12.8502 12.8896 12.8896 13.0001 13.0001 13.2560 13.2561 13.2568 13.2568 13.2984 13.2984 13.5224 13.5224 13.6093 13.6093 13.7307 13.7307 13.7332 13.7332 13.9276 13.9276 14.0166 14.0167 14.0354 14.0355 14.0573 14.0573 14.1074 14.1074 14.1710 14.1710 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3349 ( 24152 PWs) bands (ev): -45.0092 -45.0092 -45.0092 -45.0092 -44.7870 -44.7870 -44.7870 -44.7870 -44.7846 -44.7846 -44.7846 -44.7846 -21.7256 -21.7256 -21.7254 -21.7254 -21.4747 -21.4747 -21.4741 -21.4741 -21.4629 -21.4629 -21.4626 -21.4626 -21.0787 -21.0787 -21.0787 -21.0787 -20.9121 -20.9121 -20.9117 -20.9117 -20.8682 -20.8682 -20.8676 -20.8676 -20.7966 -20.7966 -20.7964 -20.7964 -20.6759 -20.6759 -20.6758 -20.6758 -20.6527 -20.6527 -20.6525 -20.6525 -2.9615 -2.9615 -2.9518 -2.9518 -2.9362 -2.9362 -2.9278 -2.9278 -2.9187 -2.9187 -2.9126 -2.9126 -2.8875 -2.8875 -2.8730 -2.8730 -2.8508 -2.8508 -2.8407 -2.8407 -2.7838 -2.7838 -2.7773 -2.7773 -2.7650 -2.7650 -2.7626 -2.7626 -2.7444 -2.7444 -2.7393 -2.7393 -2.0588 -2.0588 -2.0510 -2.0510 -2.0380 -2.0380 -2.0354 -2.0354 -2.0321 -2.0321 -2.0267 -2.0267 -2.0106 -2.0106 -2.0042 -2.0042 -1.9737 -1.9737 -1.9674 -1.9674 -1.9517 -1.9517 -1.9458 -1.9458 -1.9357 -1.9357 -1.9236 -1.9236 -1.9089 -1.9089 -1.8922 -1.8922 -1.8098 -1.8098 -1.8010 -1.8010 -1.8003 -1.8003 -1.7925 -1.7925 -1.7420 -1.7420 -1.7349 -1.7349 -1.7207 -1.7207 -1.7091 -1.7091 3.1474 3.1474 3.5695 3.5695 4.7632 4.7632 4.9133 4.9133 5.2217 5.2217 5.4414 5.4414 6.4698 6.4698 7.3667 7.3667 8.0102 8.0102 8.5318 8.5318 9.2119 9.2119 9.5311 9.5311 9.8329 9.8329 10.1308 10.1308 10.3378 10.3378 10.5408 10.5408 11.0240 11.0240 11.2049 11.2049 11.4636 11.4636 11.5381 11.5381 11.6908 11.6908 11.7085 11.7085 12.0128 12.0128 12.1309 12.1309 12.3761 12.3761 12.6304 12.6304 12.8425 12.8425 12.8979 12.8979 13.0081 13.0081 13.2164 13.2164 13.2315 13.2315 13.3143 13.3143 13.3825 13.3825 13.4423 13.4423 13.6388 13.6388 13.6726 13.6726 13.7924 13.7924 13.9200 13.9200 13.9784 13.9784 14.0017 14.0017 14.1125 14.1125 14.1154 14.1154 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 0.9585 0.9585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6698 ( 24214 PWs) bands (ev): -45.0013 -45.0013 -45.0013 -45.0013 -44.7795 -44.7795 -44.7795 -44.7795 -44.7778 -44.7778 -44.7778 -44.7778 -21.7291 -21.7291 -21.7290 -21.7290 -21.4794 -21.4794 -21.4791 -21.4791 -21.4723 -21.4723 -21.4722 -21.4722 -21.0885 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9.9747 9.9747 10.1832 10.1832 10.5337 10.5337 10.7075 10.7075 10.8377 10.8377 11.4117 11.4117 11.5109 11.5109 11.6054 11.6054 11.6701 11.6701 11.8005 11.8005 11.8629 11.8629 12.1133 12.1133 12.1855 12.1855 12.2154 12.2154 12.4990 12.4990 12.7827 12.7827 12.7894 12.7894 12.9574 12.9574 13.0732 13.0732 13.1071 13.1071 13.1997 13.1997 13.2298 13.2298 13.2699 13.2699 13.4406 13.4406 13.6224 13.6224 13.6764 13.6764 13.7946 13.7946 13.8519 13.8520 13.9264 13.9264 14.2018 14.2018 14.2723 14.2723 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 0.9883 0.9883 0.2948 0.2948 0.0444 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0047 ( 24229 PWs) bands (ev): -44.9914 -44.9914 -44.9914 -44.9914 -44.7702 -44.7702 -44.7702 -44.7702 -44.7693 -44.7693 -44.7693 -44.7693 -21.7366 -21.7366 -21.7365 -21.7365 -21.4922 -21.4922 -21.4921 -21.4921 -21.4857 -21.4857 -21.4856 -21.4856 -21.1146 -21.1146 -21.1145 -21.1145 -20.9572 -20.9572 -20.9572 -20.9572 -20.8534 -20.8534 -20.8531 -20.8531 -20.8297 -20.8297 -20.8296 -20.8296 -20.7852 -20.7852 -20.7851 -20.7851 -20.7542 -20.7542 -20.7540 -20.7540 -2.8752 -2.8752 -2.8593 -2.8593 -2.8354 -2.8354 -2.8262 -2.8262 -2.8184 -2.8184 -2.8145 -2.8145 -2.8084 -2.8084 -2.8052 -2.8052 -2.8008 -2.8008 -2.7990 -2.7990 -2.7873 -2.7873 -2.7836 -2.7836 -2.7754 -2.7754 -2.7722 -2.7722 -2.7690 -2.7690 -2.7626 -2.7626 -2.0825 -2.0825 -2.0665 -2.0665 -2.0296 -2.0296 -2.0248 -2.0248 -2.0126 -2.0126 -1.9961 -1.9961 -1.9943 -1.9943 -1.9843 -1.9843 -1.9589 -1.9589 -1.9555 -1.9555 -1.9516 -1.9516 -1.9487 -1.9487 -1.9468 -1.9468 -1.9412 -1.9412 -1.8708 -1.8708 -1.8545 -1.8545 -1.8241 -1.8241 -1.8102 -1.8102 -1.8036 -1.8036 -1.7965 -1.7965 -1.7892 -1.7892 -1.7833 -1.7833 -1.7494 -1.7494 -1.7178 -1.7178 4.6064 4.6064 4.9800 4.9800 6.1147 6.1147 6.2453 6.2453 6.5106 6.5106 6.7381 6.7381 7.7279 7.7279 8.5652 8.5652 9.3279 9.3279 9.8581 9.8581 10.0219 10.0219 10.4995 10.4995 10.5634 10.5634 10.8401 10.8401 11.0829 11.0829 11.1839 11.1839 11.3412 11.3412 11.4293 11.4293 11.5140 11.5140 11.6700 11.6700 11.7001 11.7001 11.7948 11.7948 11.8962 11.8962 12.0593 12.0593 12.2375 12.2375 12.2532 12.2532 12.3412 12.3412 12.3886 12.3886 12.9206 12.9206 12.9488 12.9488 13.0641 13.0641 13.1576 13.1576 13.2055 13.2055 13.2754 13.2754 13.4255 13.4255 13.6098 13.6098 13.7457 13.7457 13.7573 13.7573 13.9549 13.9549 14.0724 14.0724 14.3444 14.3444 14.3695 14.3695 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 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1.0000 1.0000 1.0000 0.9998 0.9998 0.0091 0.0091 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3396 ( 24251 PWs) bands (ev): -44.9835 -44.9835 -44.9835 -44.9835 -44.7627 -44.7627 -44.7627 -44.7627 -44.7625 -44.7625 -44.7625 -44.7625 -21.7456 -21.7456 -21.7455 -21.7455 -21.5088 -21.5088 -21.5087 -21.5087 -21.4987 -21.4987 -21.4985 -21.4985 -21.1443 -21.1443 -21.1443 -21.1443 -20.9618 -20.9618 -20.9617 -20.9617 -20.8597 -20.8597 -20.8594 -20.8594 -20.8399 -20.8399 -20.8397 -20.8397 -20.8127 -20.8127 -20.8126 -20.8126 -20.7960 -20.7960 -20.7959 -20.7959 -2.8726 -2.8726 -2.8578 -2.8578 -2.8343 -2.8343 -2.8295 -2.8295 -2.8257 -2.8257 -2.8188 -2.8188 -2.8170 -2.8170 -2.8150 -2.8150 -2.8131 -2.8131 -2.8099 -2.8099 -2.8002 -2.8002 -2.7982 -2.7982 -2.7946 -2.7946 -2.7902 -2.7902 -2.7669 -2.7669 -2.7610 -2.7610 -2.1324 -2.1324 -2.1182 -2.1182 -2.0578 -2.0578 -2.0441 -2.0441 -2.0160 -2.0160 -2.0116 -2.0116 -2.0048 -2.0048 -2.0008 -2.0008 -1.9831 -1.9831 -1.9649 -1.9649 -1.9616 -1.9616 -1.9563 -1.9563 -1.8942 -1.8942 -1.8812 -1.8812 -1.8516 -1.8516 -1.8214 -1.8214 -1.7634 -1.7634 -1.7441 -1.7441 -1.7235 -1.7235 -1.7171 -1.7171 -1.6958 -1.6958 -1.6924 -1.6924 -1.6851 -1.6851 -1.6825 -1.6825 5.8704 5.8704 6.1867 6.1867 7.2582 7.2582 7.3621 7.3621 7.5936 7.5936 7.8347 7.8347 8.7363 8.7363 9.4738 9.4738 9.6862 9.6862 9.9946 9.9946 10.1040 10.1040 10.2340 10.2340 10.4998 10.4998 10.6131 10.6131 10.6460 10.6460 10.8170 10.8170 10.8861 10.8861 10.9077 10.9077 11.0500 11.0500 11.2059 11.2059 11.4804 11.4804 11.5247 11.5247 11.5555 11.5555 11.9404 11.9404 12.1757 12.1757 12.2071 12.2071 12.2644 12.2644 12.4212 12.4212 12.6254 12.6254 12.7704 12.7704 12.9370 12.9370 13.0591 13.0591 13.2858 13.2858 13.3520 13.3520 13.4139 13.4139 13.5470 13.5470 13.8059 13.8059 14.0283 14.0283 14.1934 14.1934 14.2138 14.2138 14.2961 14.2961 14.4440 14.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4624 0.4624 0.0788 0.0788 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.6745 ( 24264 PWs) bands (ev): -44.9804 -44.9804 -44.9804 -44.9804 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -21.7498 -21.7498 -21.7498 -21.7498 -21.5164 -21.5164 -21.5162 -21.5162 -21.5047 -21.5047 -21.5044 -21.5044 -21.1566 -21.1566 -21.1566 -21.1566 -20.9624 -20.9624 -20.9623 -20.9623 -20.8688 -20.8688 -20.8686 -20.8686 -20.8341 -20.8341 -20.8340 -20.8340 -20.8230 -20.8230 -20.8229 -20.8229 -20.8118 -20.8118 -20.8117 -20.8117 -2.8725 -2.8725 -2.8601 -2.8601 -2.8470 -2.8470 -2.8434 -2.8434 -2.8340 -2.8340 -2.8278 -2.8278 -2.8258 -2.8258 -2.8215 -2.8215 -2.8196 -2.8196 -2.8152 -2.8152 -2.8072 -2.8072 -2.8037 -2.8037 -2.7987 -2.7987 -2.7958 -2.7958 -2.7679 -2.7679 -2.7604 -2.7604 -2.1508 -2.1508 -2.1374 -2.1374 -2.0719 -2.0719 -2.0581 -2.0581 -2.0335 -2.0335 -2.0292 -2.0292 -2.0233 -2.0233 -2.0202 -2.0202 -1.9763 -1.9763 -1.9566 -1.9566 -1.9537 -1.9537 -1.9476 -1.9476 -1.8651 -1.8651 -1.8518 -1.8518 -1.8480 -1.8480 -1.8229 -1.8229 -1.7582 -1.7582 -1.7281 -1.7281 -1.6847 -1.6847 -1.6693 -1.6693 -1.6600 -1.6600 -1.6472 -1.6472 -1.6351 -1.6351 -1.6274 -1.6274 7.0108 7.0108 7.1882 7.1882 8.2050 8.2050 8.2671 8.2671 8.2742 8.2742 8.4499 8.4499 8.6989 8.6989 8.7674 8.7674 9.4285 9.4285 9.5883 9.5883 9.8276 9.8276 9.9381 9.9381 10.1704 10.1704 10.2138 10.2138 10.3413 10.3413 10.5263 10.5263 10.7035 10.7035 10.8554 10.8554 10.8933 10.8933 10.9990 10.9990 11.3814 11.3814 11.4085 11.4085 11.6126 11.6126 12.0372 12.0372 12.2532 12.2532 12.2807 12.2807 12.3105 12.3105 12.4300 12.4300 12.4715 12.4715 12.5371 12.5371 12.8800 12.8800 13.0392 13.0392 13.0782 13.0782 13.3097 13.3097 13.4688 13.4688 13.6185 13.6185 13.9495 13.9495 13.9864 13.9864 14.0158 14.0158 14.1405 14.1405 14.2967 14.2967 14.3081 14.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 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 0.0000 0.0000 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 ( 24110 PWs) bands (ev): -45.0122 -45.0122 -45.0122 -45.0122 -44.7898 -44.7898 -44.7898 -44.7898 -44.7872 -44.7872 -44.7872 -44.7872 -21.7247 -21.7247 -21.7246 -21.7246 -21.4736 -21.4736 -21.4733 -21.4733 -21.4598 -21.4598 -21.4596 -21.4596 -21.0773 -21.0773 -21.0773 -21.0773 -20.8957 -20.8957 -20.8955 -20.8955 -20.8766 -20.8766 -20.8764 -20.8764 -20.7881 -20.7881 -20.7881 -20.7881 -20.6555 -20.6555 -20.6555 -20.6555 -20.6326 -20.6326 -20.6325 -20.6325 -2.9973 -2.9973 -2.9912 -2.9912 -2.9714 -2.9714 -2.9663 -2.9663 -2.9475 -2.9475 -2.9439 -2.9439 -2.9040 -2.9040 -2.8985 -2.8985 -2.8613 -2.8613 -2.8521 -2.8521 -2.7795 -2.7795 -2.7765 -2.7765 -2.7673 -2.7673 -2.7661 -2.7661 -2.7442 -2.7442 -2.7415 -2.7415 -2.0528 -2.0528 -2.0500 -2.0500 -2.0373 -2.0373 -2.0363 -2.0363 -2.0301 -2.0301 -2.0284 -2.0284 -2.0029 -2.0029 -2.0002 -2.0002 -1.9715 -1.9715 -1.9684 -1.9684 -1.9510 -1.9510 -1.9428 -1.9428 -1.9290 -1.9290 -1.9246 -1.9246 -1.9120 -1.9120 -1.9042 -1.9042 -1.7829 -1.7829 -1.7796 -1.7796 -1.7703 -1.7703 -1.7661 -1.7661 -1.7255 -1.7255 -1.7131 -1.7131 -1.7080 -1.7080 -1.7043 -1.7043 3.1032 3.1032 3.3586 3.3586 4.1865 4.1865 4.4569 4.4569 5.3865 5.3865 5.7632 5.7632 6.4238 6.4238 7.0046 7.0046 7.8439 7.8439 8.6247 8.6247 8.9033 8.9033 9.0405 9.0405 9.4522 9.4522 10.0964 10.0964 10.1858 10.1858 10.4688 10.4688 10.9266 10.9266 10.9399 10.9399 11.1353 11.1353 11.3234 11.3234 11.7150 11.7150 11.7344 11.7344 12.0503 12.0503 12.0766 12.0766 12.4698 12.4698 12.6444 12.6444 12.8711 12.8711 12.8913 12.8913 13.0324 13.0324 13.2299 13.2299 13.2571 13.2571 13.2602 13.2602 13.5579 13.5579 13.6349 13.6349 13.7301 13.7301 13.7390 13.7390 13.9576 13.9576 14.0048 14.0048 14.0271 14.0271 14.0450 14.0450 14.1633 14.1633 14.1689 14.1689 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 0.9999 0.9999 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3349 ( 24155 PWs) bands (ev): -45.0092 -45.0092 -45.0092 -45.0092 -44.7870 -44.7870 -44.7870 -44.7870 -44.7846 -44.7846 -44.7846 -44.7846 -21.7255 -21.7255 -21.7255 -21.7255 -21.4746 -21.4746 -21.4743 -21.4743 -21.4628 -21.4628 -21.4627 -21.4627 -21.0787 -21.0787 -21.0787 -21.0787 -20.9120 -20.9120 -20.9117 -20.9117 -20.8681 -20.8681 -20.8678 -20.8678 -20.7966 -20.7966 -20.7965 -20.7965 -20.6759 -20.6759 -20.6758 -20.6758 -20.6527 -20.6527 -20.6526 -20.6526 -2.9583 -2.9583 -2.9528 -2.9528 -2.9388 -2.9388 -2.9343 -2.9343 -2.9140 -2.9140 -2.9105 -2.9105 -2.8828 -2.8828 -2.8750 -2.8750 -2.8486 -2.8486 -2.8432 -2.8432 -2.7794 -2.7794 -2.7758 -2.7758 -2.7683 -2.7683 -2.7666 -2.7666 -2.7438 -2.7438 -2.7414 -2.7414 -2.0577 -2.0577 -2.0540 -2.0540 -2.0363 -2.0363 -2.0346 -2.0346 -2.0318 -2.0318 -2.0285 -2.0285 -2.0092 -2.0092 -2.0060 -2.0060 -1.9714 -1.9714 -1.9674 -1.9674 -1.9485 -1.9485 -1.9451 -1.9451 -1.9375 -1.9375 -1.9313 -1.9313 -1.9040 -1.9040 -1.8953 -1.8953 -1.8089 -1.8089 -1.8056 -1.8056 -1.7953 -1.7953 -1.7903 -1.7903 -1.7351 -1.7351 -1.7313 -1.7313 -1.7241 -1.7241 -1.7162 -1.7162 3.2809 3.2809 3.5319 3.5319 4.3641 4.3641 4.6291 4.6291 5.5414 5.5414 5.9110 5.9110 6.5813 6.5813 7.1558 7.1558 8.0392 8.0392 8.7914 8.7914 9.0745 9.0745 9.2070 9.2070 9.6146 9.6146 10.2629 10.2629 10.3284 10.3284 10.5813 10.5813 11.0262 11.0262 11.0746 11.0746 11.2855 11.2855 11.4354 11.4354 11.8408 11.8408 11.8565 11.8565 12.0547 12.0547 12.0960 12.0960 12.4284 12.4284 12.6213 12.6213 12.8584 12.8584 12.8703 12.8703 12.9217 12.9217 13.1421 13.1421 13.2382 13.2382 13.2614 13.2614 13.4051 13.4051 13.5067 13.5067 13.5298 13.5298 13.6437 13.6437 13.8739 13.8739 13.9208 13.9208 13.9793 13.9793 14.0804 14.0804 14.1492 14.1492 14.1873 14.1873 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 0.9998 0.9998 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6698 ( 24207 PWs) bands (ev): -45.0013 -45.0013 -45.0013 -45.0013 -44.7795 -44.7795 -44.7795 -44.7795 -44.7778 -44.7778 -44.7778 -44.7778 -21.7291 -21.7291 -21.7291 -21.7291 -21.4793 -21.4793 -21.4791 -21.4791 -21.4723 -21.4723 -21.4722 -21.4722 -21.0885 -21.0885 -21.0884 -21.0884 -20.9396 -20.9396 -20.9395 -20.9395 -20.8576 -20.8576 -20.8573 -20.8573 -20.8148 -20.8148 -20.8147 -20.8147 -20.7274 -20.7274 -20.7274 -20.7274 -20.7013 -20.7013 -20.7012 -20.7012 -2.8856 -2.8856 -2.8799 -2.8799 -2.8757 -2.8757 -2.8714 -2.8714 -2.8547 -2.8547 -2.8504 -2.8504 -2.8452 -2.8452 -2.8435 -2.8435 -2.8091 -2.8091 -2.8076 -2.8076 -2.7801 -2.7801 -2.7765 -2.7765 -2.7721 -2.7721 -2.7701 -2.7701 -2.7472 -2.7472 -2.7454 -2.7454 -2.0530 -2.0530 -2.0465 -2.0465 -2.0279 -2.0279 -2.0276 -2.0276 -2.0192 -2.0192 -2.0147 -2.0147 -2.0024 -2.0024 -1.9984 -1.9984 -1.9866 -1.9866 -1.9847 -1.9847 -1.9602 -1.9602 -1.9550 -1.9550 -1.9164 -1.9164 -1.9082 -1.9082 -1.8873 -1.8873 -1.8766 -1.8766 -1.8711 -1.8711 -1.8649 -1.8649 -1.8381 -1.8381 -1.8343 -1.8343 -1.7775 -1.7775 -1.7677 -1.7677 -1.7446 -1.7446 -1.7268 -1.7268 3.8187 3.8187 4.0566 4.0566 4.8966 4.8966 5.1459 5.1459 6.0086 6.0086 6.3602 6.3602 7.0522 7.0522 7.6108 7.6108 8.5878 8.5878 9.2400 9.2400 9.5322 9.5322 9.6582 9.6582 10.0472 10.0472 10.6557 10.6557 10.7654 10.7654 10.8777 10.8777 11.2070 11.2070 11.4207 11.4207 11.6197 11.6197 11.6565 11.6565 11.9370 11.9370 11.9736 11.9736 12.1320 12.1320 12.1438 12.1438 12.2384 12.2384 12.5279 12.5279 12.7252 12.7252 12.8243 12.8243 12.8888 12.8888 13.0046 13.0046 13.1025 13.1025 13.1647 13.1647 13.1797 13.1797 13.2078 13.2078 13.2554 13.2554 13.4837 13.4837 13.7598 13.7598 13.8339 13.8339 13.8860 13.8860 14.1844 14.1844 14.2297 14.2297 14.3341 14.3341 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 0.9551 0.9551 0.8997 0.8997 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0047 ( 24236 PWs) bands (ev): -44.9914 -44.9914 -44.9914 -44.9914 -44.7702 -44.7702 -44.7702 -44.7702 -44.7693 -44.7693 -44.7693 -44.7693 -21.7366 -21.7366 -21.7365 -21.7365 -21.4922 -21.4922 -21.4921 -21.4921 -21.4857 -21.4857 -21.4856 -21.4856 -21.1146 -21.1146 -21.1145 -21.1145 -20.9572 -20.9572 -20.9572 -20.9572 -20.8533 -20.8533 -20.8532 -20.8532 -20.8296 -20.8296 -20.8296 -20.8296 -20.7852 -20.7852 -20.7851 -20.7851 -20.7542 -20.7542 -20.7541 -20.7541 -2.8703 -2.8703 -2.8617 -2.8617 -2.8363 -2.8363 -2.8303 -2.8303 -2.8148 -2.8148 -2.8120 -2.8120 -2.8092 -2.8092 -2.8051 -2.8051 -2.8015 -2.8015 -2.8007 -2.8007 -2.7869 -2.7869 -2.7848 -2.7848 -2.7751 -2.7751 -2.7730 -2.7730 -2.7672 -2.7672 -2.7639 -2.7639 -2.0781 -2.0781 -2.0695 -2.0695 -2.0244 -2.0244 -2.0229 -2.0229 -2.0114 -2.0114 -2.0048 -2.0048 -1.9965 -1.9965 -1.9908 -1.9908 -1.9578 -1.9578 -1.9565 -1.9565 -1.9523 -1.9523 -1.9499 -1.9499 -1.9436 -1.9436 -1.9390 -1.9390 -1.8645 -1.8645 -1.8560 -1.8560 -1.8226 -1.8226 -1.8144 -1.8144 -1.8032 -1.8032 -1.7961 -1.7961 -1.7881 -1.7881 -1.7806 -1.7806 -1.7436 -1.7436 -1.7261 -1.7261 4.7235 4.7235 4.9394 4.9394 5.7813 5.7813 6.0051 6.0051 6.7885 6.7885 7.1163 7.1163 7.8263 7.8263 8.3666 8.3666 9.3631 9.3631 9.7900 9.7900 10.0705 10.0705 10.1930 10.1930 10.5963 10.5963 11.0383 11.0383 11.2005 11.2005 11.2299 11.2299 11.3177 11.3177 11.4041 11.4041 11.5412 11.5412 11.6873 11.6873 11.7183 11.7183 11.7642 11.7642 11.7990 11.7990 11.9673 11.9673 12.1990 12.1990 12.3537 12.3537 12.4857 12.4857 12.5488 12.5488 12.7742 12.7742 12.8982 12.8982 12.9302 12.9302 12.9639 12.9639 13.0368 13.0368 13.3780 13.3780 13.4258 13.4258 13.4732 13.4732 13.6533 13.6533 13.7619 13.7619 13.9915 13.9915 14.2524 14.2524 14.3936 14.3936 14.4664 14.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1340 0.1340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3396 ( 24232 PWs) bands (ev): -44.9835 -44.9835 -44.9835 -44.9835 -44.7627 -44.7627 -44.7627 -44.7627 -44.7625 -44.7625 -44.7625 -44.7625 -21.7456 -21.7456 -21.7455 -21.7455 -21.5088 -21.5088 -21.5087 -21.5087 -21.4987 -21.4987 -21.4986 -21.4986 -21.1443 -21.1443 -21.1443 -21.1443 -20.9618 -20.9618 -20.9617 -20.9617 -20.8596 -20.8596 -20.8595 -20.8595 -20.8399 -20.8399 -20.8397 -20.8397 -20.8127 -20.8127 -20.8126 -20.8126 -20.7960 -20.7960 -20.7959 -20.7959 -2.8679 -2.8679 -2.8601 -2.8601 -2.8325 -2.8325 -2.8298 -2.8298 -2.8258 -2.8258 -2.8212 -2.8212 -2.8189 -2.8189 -2.8175 -2.8175 -2.8103 -2.8103 -2.8090 -2.8090 -2.7993 -2.7993 -2.7986 -2.7986 -2.7945 -2.7945 -2.7910 -2.7910 -2.7657 -2.7657 -2.7626 -2.7626 -2.1287 -2.1287 -2.1214 -2.1214 -2.0525 -2.0525 -2.0444 -2.0444 -2.0238 -2.0238 -2.0137 -2.0137 -2.0067 -2.0067 -2.0018 -2.0018 -1.9756 -1.9756 -1.9725 -1.9725 -1.9571 -1.9571 -1.9529 -1.9529 -1.8945 -1.8945 -1.8868 -1.8868 -1.8408 -1.8408 -1.8269 -1.8269 -1.7554 -1.7554 -1.7447 -1.7447 -1.7277 -1.7277 -1.7221 -1.7221 -1.6922 -1.6922 -1.6915 -1.6915 -1.6859 -1.6859 -1.6844 -1.6844 5.9697 5.9697 6.1481 6.1481 6.9845 6.9845 7.1680 7.1680 7.8271 7.8271 8.1247 8.1247 8.8421 8.8421 9.3639 9.3639 9.6843 9.6843 9.8532 9.8532 10.1046 10.1046 10.2901 10.2901 10.3384 10.3384 10.4757 10.4757 10.6076 10.6076 10.7280 10.7280 10.9221 10.9221 11.0847 11.0847 11.2025 11.2025 11.2402 11.2402 11.3760 11.3760 11.5024 11.5024 11.7111 11.7111 12.1572 12.1572 12.1712 12.1712 12.2543 12.2543 12.4161 12.4161 12.4428 12.4428 12.6735 12.6735 12.7332 12.7332 12.7715 12.7715 12.9494 12.9494 13.2160 13.2160 13.3621 13.3621 13.4649 13.4649 13.5797 13.5797 13.7387 13.7387 13.8278 13.8278 14.1629 14.1629 14.1908 14.1908 14.3526 14.3527 14.3559 14.3560 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 0.7706 0.7706 0.5453 0.5453 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.6745 ( 24234 PWs) bands (ev): -44.9804 -44.9804 -44.9804 -44.9804 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -44.7599 -21.7498 -21.7498 -21.7498 -21.7498 -21.5163 -21.5163 -21.5163 -21.5163 -21.5047 -21.5047 -21.5045 -21.5045 -21.1566 -21.1566 -21.1566 -21.1566 -20.9624 -20.9624 -20.9623 -20.9623 -20.8688 -20.8688 -20.8686 -20.8686 -20.8341 -20.8341 -20.8340 -20.8340 -20.8230 -20.8230 -20.8229 -20.8229 -20.8118 -20.8118 -20.8117 -20.8117 -2.8682 -2.8682 -2.8616 -2.8616 -2.8455 -2.8455 -2.8431 -2.8431 -2.8353 -2.8353 -2.8313 -2.8313 -2.8248 -2.8248 -2.8243 -2.8243 -2.8170 -2.8170 -2.8143 -2.8143 -2.8072 -2.8072 -2.8035 -2.8035 -2.8003 -2.8003 -2.7960 -2.7960 -2.7662 -2.7662 -2.7624 -2.7624 -2.1473 -2.1473 -2.1405 -2.1405 -2.0665 -2.0665 -2.0578 -2.0578 -2.0420 -2.0420 -2.0324 -2.0324 -2.0224 -2.0224 -2.0204 -2.0204 -1.9692 -1.9692 -1.9637 -1.9637 -1.9496 -1.9496 -1.9451 -1.9451 -1.8691 -1.8691 -1.8582 -1.8582 -1.8360 -1.8360 -1.8252 -1.8252 -1.7497 -1.7497 -1.7347 -1.7347 -1.6872 -1.6872 -1.6784 -1.6784 -1.6511 -1.6511 -1.6423 -1.6423 -1.6372 -1.6372 -1.6301 -1.6301 7.0710 7.0710 7.1675 7.1675 8.0268 8.0268 8.1373 8.1373 8.3985 8.3985 8.6123 8.6123 8.6616 8.6616 8.8786 8.8786 9.2760 9.2760 9.5351 9.5351 9.6967 9.6967 10.2066 10.2066 10.2914 10.2914 10.3789 10.3789 10.4696 10.4696 10.4869 10.4869 10.5423 10.5423 10.5716 10.5716 10.7681 10.7681 10.8646 10.8646 11.2922 11.2922 11.3483 11.3483 11.9642 11.9642 12.1829 12.1829 12.3448 12.3448 12.4706 12.4706 12.5024 12.5024 12.5213 12.5213 12.5663 12.5663 12.6242 12.6242 12.6594 12.6594 12.8838 12.8838 13.1816 13.1816 13.2774 13.2774 13.5472 13.5472 13.6875 13.6875 13.8674 13.8674 13.8761 13.8761 13.9735 13.9735 14.0499 14.0499 14.0703 14.0704 14.3871 14.3871 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 0.3369 0.3369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.1736 ev ! total energy = -1813.67511945 Ry Harris-Foulkes estimate = -1813.67511945 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -528.06584551 Ry hartree contribution = 378.74356799 Ry xc contribution = -455.60163017 Ry ewald contribution = -1208.75022882 Ry smearing contrib. (-TS) = -0.00098294 Ry convergence has been achieved in 14 iterations Writing output data file Ti3In4.save init_run : 9.68s CPU 9.91s WALL ( 1 calls) electrons : 571.76s CPU 575.16s WALL ( 1 calls) Called by init_run: wfcinit : 9.32s CPU 9.46s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 506.52s CPU 509.40s WALL ( 15 calls) sum_band : 62.66s CPU 63.12s WALL ( 15 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.16s CPU 0.16s WALL ( 15 calls) newd : 2.32s CPU 2.36s WALL ( 15 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.83s WALL ( 558 calls) cegterg : 492.68s CPU 495.45s WALL ( 270 calls) Called by sum_band: sum_band:bec : 2.97s CPU 3.00s WALL ( 270 calls) addusdens : 0.62s CPU 0.62s WALL ( 15 calls) Called by *egterg: h_psi : 310.04s CPU 312.40s WALL ( 1634 calls) s_psi : 23.40s CPU 23.44s WALL ( 1634 calls) g_psi : 0.42s CPU 0.43s WALL ( 1346 calls) cdiaghg : 105.07s CPU 105.43s WALL ( 1598 calls) cegterg:over : 23.18s CPU 23.21s WALL ( 1346 calls) cegterg:upda : 18.46s CPU 18.45s WALL ( 1346 calls) cegterg:last : 8.27s CPU 8.22s WALL ( 288 calls) cdiaghg:chol : 5.62s CPU 5.65s WALL ( 1598 calls) cdiaghg:inve : 4.46s CPU 4.54s WALL ( 1598 calls) cdiaghg:para : 8.92s CPU 8.96s WALL ( 3196 calls) Called by h_psi: h_psi:vloc : 258.87s CPU 261.39s WALL ( 1634 calls) h_psi:vnl : 50.02s CPU 49.92s WALL ( 1634 calls) add_vuspsi : 26.62s CPU 26.57s WALL ( 1634 calls) General routines calbec : 31.90s CPU 31.87s WALL ( 1904 calls) fft : 0.30s CPU 0.28s WALL ( 287 calls) fftw : 294.60s CPU 297.71s WALL ( 727960 calls) Parallel routines fft_scatter : 143.12s CPU 145.07s WALL ( 728247 calls) PWSCF : 9m56.94s CPU 10m 4.32s WALL This run was terminated on: 5:18:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=