Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 7:43 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 110 79 22 2202 1349 206 Max 112 80 23 2203 1357 209 Sum 7957 5721 1649 158561 97417 14909 bravais-lattice index = 14 lattice parameter (alat) = 19.3642 a.u. unit-cell volume = 2165.8933 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 19.364211 celldm(2)= 1.000000 celldm(3)= 0.298289 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 0.298289 ) 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 3.352450 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) In 13.00 114.81800 In( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.4789215), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.9578430), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.4367645), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.4789215), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.9578430), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 1.4367645), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.4789215), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.9578430), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 1.4367645), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.1269841 Dense grid: 158561 G-vectors FFT dimensions: ( 108, 108, 30) Smooth grid: 97417 G-vectors FFT dimensions: ( 90, 90, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 342, 214) NL pseudopotentials 1.24 Mb ( 171, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2203) G-vector shells 0.01 Mb ( 1069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.47 Mb ( 342, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 3.11 Mb ( 476, 2, 214) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 177.96344, renormalised to 178.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 2.4 total cpu time spent up to now is 39.8 secs total energy = -1902.11967181 Ry Harris-Foulkes estimate = -1902.64927400 Ry estimated scf accuracy < 0.73160640 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 4.5 total cpu time spent up to now is 65.2 secs total energy = -1901.96977610 Ry Harris-Foulkes estimate = -1903.06646422 Ry estimated scf accuracy < 3.10335186 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 5.1 total cpu time spent up to now is 87.3 secs total energy = -1902.45748264 Ry Harris-Foulkes estimate = -1902.49161571 Ry estimated scf accuracy < 0.07193344 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 5.1 total cpu time spent up to now is 109.1 secs total energy = -1902.47001195 Ry Harris-Foulkes estimate = -1902.49089562 Ry estimated scf accuracy < 0.05407151 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 2.5 total cpu time spent up to now is 125.6 secs total energy = -1902.47982189 Ry Harris-Foulkes estimate = -1902.48008963 Ry estimated scf accuracy < 0.00073131 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 5.6 total cpu time spent up to now is 151.0 secs total energy = -1902.48006392 Ry Harris-Foulkes estimate = -1902.48008663 Ry estimated scf accuracy < 0.00005234 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 2.2 total cpu time spent up to now is 170.2 secs total energy = -1902.48007342 Ry Harris-Foulkes estimate = -1902.48007452 Ry estimated scf accuracy < 0.00000228 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.4 total cpu time spent up to now is 191.5 secs total energy = -1902.48007399 Ry Harris-Foulkes estimate = -1902.48007411 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.4 total cpu time spent up to now is 210.8 secs total energy = -1902.48007405 Ry Harris-Foulkes estimate = -1902.48007406 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-12, avg # of iterations = 3.2 total cpu time spent up to now is 230.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12205 PWs) bands (ev): -49.2489 -49.2489 -49.2489 -49.2489 -49.2488 -49.2488 -49.2488 -49.2488 -23.5285 -23.5285 -23.5284 -23.5284 -23.5281 -23.5281 -23.5274 -23.5274 -15.9737 -15.9737 -15.9733 -15.9733 -15.9716 -15.9716 -15.9677 -15.9677 -15.5811 -15.5811 -15.5810 -15.5810 -15.5804 -15.5804 -15.5782 -15.5782 -2.4734 -2.4734 -2.4417 -2.4417 -2.4291 -2.4291 -2.4174 -2.4174 -2.4136 -2.4136 -2.3936 -2.3936 -2.3932 -2.3932 -2.3790 -2.3790 -2.3667 -2.3667 -2.3582 -2.3582 -2.3299 -2.3299 -2.3139 -2.3139 -2.3074 -2.3074 -2.2966 -2.2966 -2.2938 -2.2938 -2.2654 -2.2654 -2.2643 -2.2643 -2.2593 -2.2593 -2.2447 -2.2447 -2.2362 -2.2362 -1.5452 -1.5452 -1.5433 -1.5433 -1.5427 -1.5427 -1.5261 -1.5261 -1.5159 -1.5159 -1.5155 -1.5155 -1.5109 -1.5109 -1.5095 -1.5095 -1.5058 -1.5058 -1.4962 -1.4962 -1.4958 -1.4958 -1.4801 -1.4801 -1.4656 -1.4656 -1.4621 -1.4621 -1.4593 -1.4593 -1.4397 -1.4397 -1.4341 -1.4341 -1.4218 -1.4218 -1.4021 -1.4021 -1.3926 -1.3926 -1.3201 -1.3201 -1.3196 -1.3196 -1.3094 -1.3094 -1.2994 -1.2994 -1.2972 -1.2972 -1.2923 -1.2923 -1.2696 -1.2696 -1.2602 -1.2602 -1.2308 -1.2308 -1.1779 -1.1779 2.9950 2.9950 4.4140 4.4140 4.6301 4.6301 4.6550 4.6550 4.9338 4.9338 5.9832 5.9832 6.0718 6.0718 6.1610 6.1610 6.8633 6.8633 8.0213 8.0213 9.2436 9.2436 9.2442 9.2442 9.3150 9.3150 10.4598 10.4598 10.5612 10.5612 10.5800 10.5800 10.9265 10.9265 10.9704 10.9704 11.0258 11.0258 11.2971 11.2971 11.7666 11.7666 12.2334 12.2334 12.3671 12.3671 12.3824 12.3824 13.4158 13.4158 13.6781 13.6781 13.7361 13.7361 13.9714 13.9714 15.3913 15.3913 15.7747 15.7747 15.8021 15.8021 15.8737 15.8737 16.0748 16.0748 16.1156 16.1156 16.1475 16.1475 16.1487 16.1487 16.1863 16.1863 16.5029 16.5029 16.5299 16.5299 16.5893 16.5893 16.6035 16.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4789 ( 12145 PWs) bands (ev): -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -23.5445 -23.5445 -23.5444 -23.5444 -23.5441 -23.5441 -23.5437 -23.5437 -15.9566 -15.9566 -15.9563 -15.9563 -15.9551 -15.9551 -15.9521 -15.9521 -15.6719 -15.6719 -15.6717 -15.6717 -15.6709 -15.6709 -15.6701 -15.6701 -2.4258 -2.4258 -2.4103 -2.4103 -2.3903 -2.3903 -2.3891 -2.3891 -2.3765 -2.3765 -2.3514 -2.3514 -2.3449 -2.3449 -2.3359 -2.3359 -2.3351 -2.3351 -2.3261 -2.3261 -2.3079 -2.3079 -2.2962 -2.2962 -2.2916 -2.2916 -2.2908 -2.2908 -2.2822 -2.2822 -2.2692 -2.2692 -2.2625 -2.2625 -2.2541 -2.2541 -2.2459 -2.2459 -2.2444 -2.2444 -1.5469 -1.5469 -1.5442 -1.5442 -1.5402 -1.5402 -1.5214 -1.5214 -1.5184 -1.5184 -1.5080 -1.5080 -1.5069 -1.5069 -1.5009 -1.5009 -1.4950 -1.4950 -1.4927 -1.4927 -1.4860 -1.4860 -1.4802 -1.4802 -1.4636 -1.4636 -1.4560 -1.4560 -1.4500 -1.4500 -1.4269 -1.4269 -1.4225 -1.4225 -1.4191 -1.4191 -1.4011 -1.4011 -1.3828 -1.3828 -1.3592 -1.3592 -1.3513 -1.3513 -1.3469 -1.3469 -1.3421 -1.3421 -1.3343 -1.3343 -1.3202 -1.3202 -1.3038 -1.3038 -1.2919 -1.2919 -1.2571 -1.2571 -1.1854 -1.1854 3.3778 3.3778 4.7316 4.7316 5.0074 5.0074 5.0323 5.0323 5.2290 5.2290 6.2813 6.2813 6.3602 6.3602 6.4643 6.4643 7.2766 7.2766 8.3120 8.3120 9.6419 9.6419 9.6428 9.6428 9.6785 9.6785 10.8099 10.8099 10.8436 10.8436 10.8764 10.8764 10.9407 10.9407 11.0672 11.0672 11.0987 11.0987 11.8556 11.8556 12.0304 12.0304 12.7285 12.7285 12.7660 12.7660 12.7771 12.7771 13.5437 13.5437 13.8493 13.8493 13.9310 13.9310 14.1712 14.1712 14.7217 14.7217 14.8796 14.8796 14.9438 14.9438 15.0724 15.0724 15.3767 15.3767 15.5501 15.5501 15.7765 15.7765 15.8780 15.8780 15.9026 15.9026 15.9628 15.9628 16.3480 16.3480 16.3967 16.3968 16.5579 16.5579 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 0.0034 0.0034 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 0.9578 ( 12161 PWs) bands (ev): -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -23.5820 -23.5820 -23.5819 -23.5819 -23.5816 -23.5816 -23.5816 -23.5816 -15.9190 -15.9190 -15.9188 -15.9188 -15.9186 -15.9186 -15.9178 -15.9178 -15.8666 -15.8666 -15.8661 -15.8661 -15.8652 -15.8652 -15.8648 -15.8648 -2.3889 -2.3889 -2.3698 -2.3698 -2.3567 -2.3567 -2.3432 -2.3432 -2.3286 -2.3286 -2.3178 -2.3178 -2.3067 -2.3067 -2.3067 -2.3067 -2.2978 -2.2978 -2.2949 -2.2949 -2.2856 -2.2856 -2.2820 -2.2820 -2.2766 -2.2766 -2.2731 -2.2731 -2.2708 -2.2708 -2.2662 -2.2662 -2.2620 -2.2620 -2.2589 -2.2589 -2.2517 -2.2517 -2.2465 -2.2465 -1.5795 -1.5795 -1.5475 -1.5475 -1.5270 -1.5270 -1.5240 -1.5240 -1.5199 -1.5199 -1.5069 -1.5069 -1.5019 -1.5019 -1.4872 -1.4872 -1.4766 -1.4766 -1.4706 -1.4706 -1.4615 -1.4615 -1.4470 -1.4470 -1.4458 -1.4458 -1.4415 -1.4415 -1.4296 -1.4296 -1.4287 -1.4287 -1.4257 -1.4257 -1.4155 -1.4155 -1.3907 -1.3907 -1.3891 -1.3891 -1.3584 -1.3584 -1.3541 -1.3541 -1.3435 -1.3435 -1.3408 -1.3408 -1.3171 -1.3171 -1.3109 -1.3109 -1.3049 -1.3049 -1.2941 -1.2941 -1.2897 -1.2897 -1.1900 -1.1900 4.5149 4.5149 5.6573 5.6573 6.0817 6.0817 6.0818 6.0818 6.1393 6.1393 7.1771 7.1771 7.2270 7.2270 7.3567 7.3567 8.3987 8.3987 9.1925 9.1925 10.3554 10.3554 10.3884 10.3884 10.6842 10.6842 10.7708 10.7708 11.1938 11.1938 11.2129 11.2129 11.3169 11.3169 11.8419 11.8419 11.8431 11.8431 11.9238 11.9238 12.3838 12.3838 12.4367 12.4367 12.6852 12.6852 12.7117 12.7117 13.1322 13.1322 13.2954 13.2954 13.7771 13.7771 13.8655 13.8655 14.0355 14.0355 14.2982 14.2982 14.6470 14.6470 14.7024 14.7024 14.9321 14.9321 15.1530 15.1530 15.2378 15.2378 15.3377 15.3377 15.5883 15.5883 15.8356 15.8356 16.0162 16.0162 16.0545 16.0545 16.4224 16.4224 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 0.0752 0.0752 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4368 ( 12148 PWs) bands (ev): -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -23.6132 -23.6132 -23.6131 -23.6131 -23.6130 -23.6130 -23.6129 -23.6129 -16.0171 -16.0171 -16.0148 -16.0148 -16.0143 -16.0143 -16.0143 -16.0143 -15.8876 -15.8876 -15.8869 -15.8869 -15.8866 -15.8866 -15.8858 -15.8858 -2.3826 -2.3826 -2.3555 -2.3555 -2.3500 -2.3500 -2.3354 -2.3354 -2.3333 -2.3333 -2.3180 -2.3180 -2.3171 -2.3171 -2.3168 -2.3168 -2.3108 -2.3108 -2.3045 -2.3045 -2.3013 -2.3013 -2.2960 -2.2960 -2.2950 -2.2950 -2.2927 -2.2927 -2.2899 -2.2899 -2.2777 -2.2777 -2.2721 -2.2721 -2.2691 -2.2691 -2.2605 -2.2605 -2.2335 -2.2335 -1.6326 -1.6326 -1.5896 -1.5896 -1.5763 -1.5763 -1.5593 -1.5593 -1.5360 -1.5360 -1.5286 -1.5286 -1.5267 -1.5267 -1.5101 -1.5101 -1.5063 -1.5063 -1.5063 -1.5063 -1.4730 -1.4730 -1.4512 -1.4512 -1.4496 -1.4496 -1.4319 -1.4319 -1.4287 -1.4287 -1.4217 -1.4217 -1.4199 -1.4199 -1.3725 -1.3725 -1.3710 -1.3710 -1.3353 -1.3353 -1.2846 -1.2846 -1.2838 -1.2838 -1.2801 -1.2801 -1.2448 -1.2448 -1.2238 -1.2238 -1.2130 -1.2130 -1.1968 -1.1968 -1.1726 -1.1726 -1.1725 -1.1725 -1.1641 -1.1641 6.3461 6.3461 6.9878 6.9878 7.4179 7.4179 7.6281 7.6281 7.6428 7.6428 8.6037 8.6037 8.6052 8.6052 8.6525 8.6525 9.0726 9.0726 9.8103 9.8103 10.1818 10.1818 10.2980 10.2980 10.3169 10.3169 10.5768 10.5768 10.5976 10.5976 10.6138 10.6138 10.6842 10.6842 11.0285 11.0285 11.2048 11.2048 11.2411 11.2411 11.3306 11.3306 11.6956 11.6956 12.2758 12.2758 12.6576 12.6576 12.7558 12.7558 13.4996 13.4996 13.5473 13.5473 13.6716 13.6716 13.8059 13.8059 13.9516 13.9516 14.3541 14.3541 14.4284 14.4284 14.6265 14.6265 14.7193 14.7193 14.9384 14.9384 15.0415 15.0415 15.2703 15.2703 15.7538 15.7538 16.0268 16.0268 16.1087 16.1087 16.3831 16.3831 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 0.3817 0.3817 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12191 PWs) bands (ev): -49.2489 -49.2489 -49.2489 -49.2489 -49.2488 -49.2488 -49.2488 -49.2488 -23.5284 -23.5284 -23.5284 -23.5284 -23.5280 -23.5280 -23.5275 -23.5275 -15.9736 -15.9736 -15.9731 -15.9731 -15.9708 -15.9708 -15.9687 -15.9687 -15.5812 -15.5812 -15.5810 -15.5810 -15.5799 -15.5799 -15.5787 -15.5787 -2.4649 -2.4649 -2.4482 -2.4482 -2.4321 -2.4321 -2.4285 -2.4285 -2.3988 -2.3988 -2.3943 -2.3943 -2.3905 -2.3905 -2.3816 -2.3816 -2.3627 -2.3627 -2.3554 -2.3554 -2.3273 -2.3273 -2.3164 -2.3164 -2.3002 -2.3002 -2.2983 -2.2983 -2.2964 -2.2964 -2.2774 -2.2774 -2.2594 -2.2594 -2.2574 -2.2574 -2.2469 -2.2469 -2.2430 -2.2430 -1.5503 -1.5503 -1.5474 -1.5474 -1.5338 -1.5338 -1.5241 -1.5241 -1.5187 -1.5187 -1.5145 -1.5145 -1.5125 -1.5125 -1.5087 -1.5087 -1.5025 -1.5025 -1.4982 -1.4982 -1.4925 -1.4925 -1.4810 -1.4810 -1.4712 -1.4712 -1.4621 -1.4621 -1.4537 -1.4537 -1.4441 -1.4441 -1.4302 -1.4302 -1.4221 -1.4221 -1.4047 -1.4047 -1.4000 -1.4000 -1.3229 -1.3229 -1.3143 -1.3143 -1.3079 -1.3079 -1.3032 -1.3032 -1.2876 -1.2876 -1.2700 -1.2700 -1.2629 -1.2629 -1.2538 -1.2538 -1.2377 -1.2377 -1.2044 -1.2044 3.1788 3.1788 3.7201 3.7201 4.8293 4.8293 4.8516 4.8516 5.3111 5.3111 5.3999 5.3999 5.9044 5.9044 6.9254 6.9254 7.4447 7.4447 7.6036 7.6036 8.6202 8.6202 8.8808 8.8808 9.5003 9.5003 10.0626 10.0626 10.2404 10.2404 10.3392 10.3392 11.2277 11.2277 11.3063 11.3063 11.5661 11.5661 11.8928 11.8928 11.9332 11.9332 12.1054 12.1054 12.2348 12.2348 12.3389 12.3389 13.1704 13.1704 13.2429 13.2429 14.1320 14.1320 14.2129 14.2129 15.5205 15.5205 15.7682 15.7682 15.8154 15.8154 15.9283 15.9283 15.9996 15.9996 16.1142 16.1142 16.1348 16.1348 16.1374 16.1374 16.2387 16.2387 16.3765 16.3765 16.4901 16.4901 16.5234 16.5234 16.8153 16.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4789 ( 12192 PWs) bands (ev): -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -23.5446 -23.5446 -23.5445 -23.5445 -23.5441 -23.5441 -23.5440 -23.5440 -15.9567 -15.9567 -15.9562 -15.9562 -15.9545 -15.9545 -15.9529 -15.9529 -15.6720 -15.6720 -15.6716 -15.6716 -15.6708 -15.6708 -15.6704 -15.6704 -2.4186 -2.4186 -2.4093 -2.4093 -2.3973 -2.3973 -2.3945 -2.3945 -2.3644 -2.3644 -2.3576 -2.3576 -2.3463 -2.3463 -2.3386 -2.3386 -2.3260 -2.3260 -2.3229 -2.3229 -2.3098 -2.3098 -2.2975 -2.2975 -2.2921 -2.2921 -2.2901 -2.2901 -2.2830 -2.2830 -2.2717 -2.2717 -2.2639 -2.2639 -2.2550 -2.2550 -2.2491 -2.2491 -2.2464 -2.2464 -1.5528 -1.5528 -1.5477 -1.5477 -1.5297 -1.5297 -1.5210 -1.5210 -1.5135 -1.5135 -1.5108 -1.5108 -1.5077 -1.5077 -1.5019 -1.5019 -1.4951 -1.4951 -1.4921 -1.4921 -1.4829 -1.4829 -1.4768 -1.4768 -1.4684 -1.4684 -1.4582 -1.4582 -1.4531 -1.4531 -1.4436 -1.4436 -1.4251 -1.4251 -1.4140 -1.4140 -1.3959 -1.3959 -1.3884 -1.3884 -1.3651 -1.3651 -1.3526 -1.3526 -1.3470 -1.3470 -1.3409 -1.3409 -1.3233 -1.3233 -1.3045 -1.3045 -1.2869 -1.2869 -1.2772 -1.2772 -1.2662 -1.2662 -1.2134 -1.2134 3.5589 3.5589 4.0888 4.0888 5.1391 5.1391 5.2035 5.2035 5.6281 5.6281 5.7350 5.7350 6.2404 6.2404 7.1905 7.1905 7.7639 7.7639 7.9132 7.9132 9.0002 9.0002 9.2812 9.2812 9.8689 9.8689 10.3414 10.3414 10.4469 10.4469 10.6235 10.6235 11.4387 11.4387 11.5428 11.5428 11.8131 11.8131 12.2438 12.2438 12.2763 12.2763 12.4749 12.4749 12.4872 12.4872 12.7389 12.7389 13.4049 13.4049 13.4503 13.4503 14.1947 14.1947 14.3033 14.3033 14.7315 14.7315 14.8159 14.8159 15.0789 15.0789 15.3449 15.3449 15.3678 15.3678 15.5936 15.5936 15.7701 15.7701 15.8922 15.8922 15.9401 15.9401 16.1467 16.1467 16.2745 16.2745 16.4370 16.4370 16.8938 16.8939 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9578 ( 12151 PWs) bands (ev): -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -23.5820 -23.5820 -23.5819 -23.5819 -23.5816 -23.5816 -23.5816 -23.5816 -15.9190 -15.9190 -15.9188 -15.9188 -15.9184 -15.9184 -15.9179 -15.9179 -15.8664 -15.8664 -15.8662 -15.8662 -15.8652 -15.8652 -15.8648 -15.8648 -2.3822 -2.3822 -2.3697 -2.3697 -2.3545 -2.3545 -2.3491 -2.3491 -2.3264 -2.3264 -2.3197 -2.3197 -2.3114 -2.3114 -2.3032 -2.3032 -2.2971 -2.2971 -2.2948 -2.2948 -2.2869 -2.2869 -2.2862 -2.2862 -2.2753 -2.2753 -2.2717 -2.2717 -2.2697 -2.2697 -2.2666 -2.2666 -2.2631 -2.2631 -2.2583 -2.2583 -2.2508 -2.2508 -2.2484 -2.2484 -1.5708 -1.5708 -1.5469 -1.5469 -1.5402 -1.5402 -1.5273 -1.5273 -1.5189 -1.5189 -1.5155 -1.5155 -1.5055 -1.5055 -1.4941 -1.4941 -1.4743 -1.4743 -1.4643 -1.4643 -1.4568 -1.4568 -1.4495 -1.4495 -1.4436 -1.4436 -1.4371 -1.4371 -1.4345 -1.4345 -1.4233 -1.4233 -1.4161 -1.4161 -1.4086 -1.4086 -1.3937 -1.3937 -1.3900 -1.3900 -1.3695 -1.3695 -1.3622 -1.3622 -1.3388 -1.3388 -1.3336 -1.3336 -1.3206 -1.3206 -1.3050 -1.3050 -1.2967 -1.2967 -1.2896 -1.2896 -1.2741 -1.2741 -1.2172 -1.2172 4.6834 4.6834 5.1650 5.1650 6.0228 6.0228 6.1893 6.1893 6.6147 6.6147 6.6860 6.6860 7.2384 7.2384 7.9815 7.9815 8.6731 8.6731 8.7793 8.7793 9.9570 9.9570 10.2095 10.2095 10.5042 10.5042 10.6950 10.6950 10.7755 10.7755 11.3136 11.3136 11.7869 11.7869 11.9142 11.9142 12.0285 12.0285 12.2192 12.2192 12.2614 12.2614 12.6475 12.6475 12.7152 12.7152 12.8555 12.8555 12.9805 12.9805 13.1241 13.1241 13.7259 13.7259 13.9853 13.9853 14.1072 14.1072 14.4768 14.4768 14.7125 14.7125 14.9548 14.9548 15.0815 15.0815 15.1377 15.1377 15.3056 15.3056 15.3717 15.3717 15.4374 15.4374 15.7134 15.7134 15.8674 15.8674 16.1544 16.1544 16.2375 16.2375 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 0.5647 0.5647 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.4368 ( 12121 PWs) bands (ev): -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -23.6132 -23.6132 -23.6131 -23.6131 -23.6129 -23.6129 -23.6129 -23.6129 -16.0167 -16.0167 -16.0154 -16.0154 -16.0144 -16.0144 -16.0140 -16.0140 -15.8874 -15.8874 -15.8870 -15.8870 -15.8863 -15.8863 -15.8860 -15.8860 -2.3753 -2.3753 -2.3601 -2.3601 -2.3452 -2.3452 -2.3370 -2.3370 -2.3319 -2.3319 -2.3230 -2.3230 -2.3201 -2.3201 -2.3132 -2.3132 -2.3102 -2.3102 -2.3078 -2.3078 -2.3038 -2.3038 -2.3011 -2.3011 -2.2931 -2.2931 -2.2902 -2.2902 -2.2846 -2.2846 -2.2812 -2.2812 -2.2761 -2.2761 -2.2664 -2.2664 -2.2518 -2.2518 -2.2384 -2.2384 -1.6229 -1.6229 -1.5981 -1.5981 -1.5756 -1.5756 -1.5623 -1.5623 -1.5491 -1.5491 -1.5445 -1.5445 -1.5195 -1.5195 -1.5147 -1.5147 -1.5090 -1.5090 -1.4917 -1.4917 -1.4782 -1.4782 -1.4525 -1.4525 -1.4445 -1.4445 -1.4356 -1.4356 -1.4256 -1.4256 -1.4188 -1.4188 -1.3854 -1.3854 -1.3731 -1.3731 -1.3580 -1.3580 -1.3412 -1.3412 -1.3105 -1.3105 -1.2865 -1.2865 -1.2580 -1.2580 -1.2513 -1.2513 -1.2332 -1.2332 -1.2182 -1.2182 -1.1941 -1.1941 -1.1795 -1.1795 -1.1676 -1.1676 -1.1624 -1.1624 6.4719 6.4719 6.7972 6.7972 7.3002 7.3002 7.5072 7.5072 8.0291 8.0291 8.2546 8.2546 8.7539 8.7539 9.0348 9.0348 9.2696 9.2696 9.6079 9.6079 9.8603 9.8603 10.0884 10.0884 10.3449 10.3449 10.3692 10.3692 10.6692 10.6692 10.7768 10.7768 10.9704 10.9704 11.0738 11.0738 11.1085 11.1085 11.2042 11.2042 11.4229 11.4229 11.4747 11.4747 11.9824 11.9824 12.2896 12.2896 13.3044 13.3044 13.4259 13.4259 13.6327 13.6327 13.9186 13.9186 14.0769 14.0769 14.1306 14.1306 14.4425 14.4425 14.6845 14.6845 14.8366 14.8366 14.8800 14.8800 14.9376 14.9376 15.1859 15.1859 15.2666 15.2666 15.6118 15.6118 15.7228 15.7228 15.7668 15.7668 16.1087 16.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 12196 PWs) bands (ev): -49.2489 -49.2489 -49.2489 -49.2489 -49.2488 -49.2488 -49.2488 -49.2488 -23.5284 -23.5284 -23.5283 -23.5283 -23.5280 -23.5280 -23.5277 -23.5277 -15.9733 -15.9733 -15.9727 -15.9727 -15.9708 -15.9708 -15.9695 -15.9695 -15.5810 -15.5810 -15.5808 -15.5808 -15.5798 -15.5798 -15.5791 -15.5791 -2.4610 -2.4610 -2.4527 -2.4527 -2.4290 -2.4290 -2.4222 -2.4222 -2.4100 -2.4100 -2.4010 -2.4010 -2.3808 -2.3808 -2.3725 -2.3725 -2.3645 -2.3645 -2.3566 -2.3566 -2.3234 -2.3234 -2.3143 -2.3143 -2.3065 -2.3065 -2.3004 -2.3004 -2.2891 -2.2891 -2.2769 -2.2769 -2.2623 -2.2623 -2.2583 -2.2583 -2.2512 -2.2512 -2.2499 -2.2499 -1.5499 -1.5499 -1.5481 -1.5481 -1.5303 -1.5303 -1.5252 -1.5252 -1.5195 -1.5195 -1.5182 -1.5182 -1.5092 -1.5092 -1.5058 -1.5058 -1.5013 -1.5013 -1.4995 -1.4995 -1.4895 -1.4895 -1.4838 -1.4838 -1.4748 -1.4748 -1.4695 -1.4695 -1.4452 -1.4452 -1.4382 -1.4382 -1.4289 -1.4289 -1.4201 -1.4201 -1.4152 -1.4152 -1.4100 -1.4100 -1.3138 -1.3138 -1.3046 -1.3046 -1.2998 -1.2998 -1.2893 -1.2893 -1.2816 -1.2816 -1.2685 -1.2685 -1.2647 -1.2647 -1.2575 -1.2575 -1.2447 -1.2447 -1.2268 -1.2268 3.3574 3.3574 3.7777 3.7777 4.0908 4.0908 4.5034 4.5034 5.9184 5.9184 6.0296 6.0296 6.3348 6.3348 6.7279 6.7279 7.1185 7.1185 7.4989 7.4989 8.4188 8.4188 8.6038 8.6038 9.0778 9.0778 10.0320 10.0320 10.3749 10.3749 11.1552 11.1552 11.3000 11.3000 11.4265 11.4265 11.4865 11.4865 11.6080 11.6080 12.0649 12.0649 12.1342 12.1342 12.2601 12.2601 12.3324 12.3324 12.8483 12.8483 12.9511 12.9511 14.4030 14.4030 14.9353 14.9353 15.1907 15.1907 15.8071 15.8071 15.8625 15.8625 15.9298 15.9298 16.0351 16.0351 16.0968 16.0968 16.1130 16.1130 16.2560 16.2560 16.2597 16.2597 16.3179 16.3179 16.4364 16.4364 16.5625 16.5625 16.7421 16.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4789 ( 12171 PWs) bands (ev): -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -49.2428 -23.5445 -23.5445 -23.5444 -23.5444 -23.5441 -23.5441 -23.5440 -23.5440 -15.9563 -15.9563 -15.9559 -15.9559 -15.9545 -15.9545 -15.9535 -15.9535 -15.6719 -15.6719 -15.6716 -15.6716 -15.6708 -15.6708 -15.6705 -15.6705 -2.4175 -2.4175 -2.4121 -2.4121 -2.3920 -2.3920 -2.3869 -2.3869 -2.3680 -2.3680 -2.3551 -2.3551 -2.3494 -2.3494 -2.3375 -2.3375 -2.3297 -2.3297 -2.3216 -2.3216 -2.3086 -2.3086 -2.2988 -2.2988 -2.2913 -2.2913 -2.2889 -2.2889 -2.2808 -2.2808 -2.2747 -2.2747 -2.2647 -2.2647 -2.2583 -2.2583 -2.2510 -2.2510 -2.2487 -2.2487 -1.5520 -1.5520 -1.5490 -1.5490 -1.5254 -1.5254 -1.5196 -1.5196 -1.5157 -1.5157 -1.5127 -1.5127 -1.5036 -1.5036 -1.4997 -1.4997 -1.4933 -1.4933 -1.4920 -1.4920 -1.4825 -1.4825 -1.4759 -1.4759 -1.4695 -1.4695 -1.4645 -1.4645 -1.4563 -1.4563 -1.4435 -1.4435 -1.4284 -1.4284 -1.4163 -1.4163 -1.4121 -1.4121 -1.4023 -1.4023 -1.3489 -1.3489 -1.3427 -1.3427 -1.3328 -1.3328 -1.3178 -1.3178 -1.3097 -1.3097 -1.3001 -1.3001 -1.2905 -1.2905 -1.2832 -1.2832 -1.2748 -1.2748 -1.2373 -1.2373 3.7347 3.7347 4.1467 4.1467 4.4477 4.4477 4.8464 4.8464 6.2405 6.2405 6.3183 6.3183 6.6219 6.6219 7.0427 7.0427 7.4116 7.4116 7.7886 7.7886 8.8015 8.8015 8.9994 8.9994 9.4485 9.4485 10.4122 10.4122 10.6325 10.6325 11.2300 11.2300 11.4837 11.4837 11.6006 11.6006 11.9220 11.9220 11.9996 11.9996 12.4287 12.4287 12.4648 12.4648 12.6290 12.6290 12.6815 12.6815 13.0555 13.0555 13.0717 13.0717 14.5392 14.5392 14.6076 14.6076 14.8158 14.8158 15.0221 15.0221 15.1162 15.1162 15.2220 15.2220 15.3632 15.3632 15.4478 15.4478 15.5796 15.5796 15.8175 15.8175 15.9710 15.9710 16.3467 16.3467 16.5084 16.5084 16.6952 16.6952 16.8313 16.8313 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 0.8346 0.8346 0.0967 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9578 ( 12150 PWs) bands (ev): -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -49.2292 -23.5819 -23.5819 -23.5819 -23.5819 -23.5816 -23.5816 -23.5816 -23.5816 -15.9189 -15.9189 -15.9187 -15.9187 -15.9184 -15.9184 -15.9180 -15.9180 -15.8664 -15.8664 -15.8662 -15.8662 -15.8652 -15.8652 -15.8649 -15.8649 -2.3770 -2.3770 -2.3696 -2.3696 -2.3499 -2.3499 -2.3447 -2.3447 -2.3320 -2.3320 -2.3207 -2.3207 -2.3123 -2.3123 -2.3078 -2.3078 -2.2992 -2.2992 -2.2956 -2.2956 -2.2888 -2.2888 -2.2872 -2.2872 -2.2749 -2.2749 -2.2735 -2.2735 -2.2683 -2.2683 -2.2667 -2.2667 -2.2629 -2.2629 -2.2579 -2.2579 -2.2493 -2.2493 -2.2482 -2.2482 -1.5642 -1.5642 -1.5506 -1.5506 -1.5369 -1.5369 -1.5269 -1.5269 -1.5259 -1.5259 -1.5182 -1.5182 -1.5060 -1.5060 -1.4935 -1.4935 -1.4882 -1.4882 -1.4744 -1.4744 -1.4555 -1.4555 -1.4498 -1.4498 -1.4456 -1.4456 -1.4382 -1.4382 -1.4227 -1.4227 -1.4149 -1.4149 -1.4103 -1.4103 -1.4020 -1.4020 -1.3978 -1.3978 -1.3869 -1.3869 -1.3619 -1.3619 -1.3460 -1.3460 -1.3413 -1.3413 -1.3315 -1.3315 -1.3261 -1.3261 -1.3060 -1.3060 -1.3024 -1.3024 -1.2893 -1.2893 -1.2676 -1.2676 -1.2364 -1.2364 4.8459 4.8459 5.2204 5.2204 5.4877 5.4877 5.8348 5.8348 7.1622 7.1622 7.1968 7.1968 7.4676 7.4676 7.9388 7.9388 8.2745 8.2745 8.6241 8.6241 9.7001 9.7001 9.9047 9.9047 10.3109 10.3109 10.8970 10.8970 11.1859 11.1859 11.5569 11.5569 11.6161 11.6161 11.7943 11.7943 12.0690 12.0690 12.2461 12.2461 12.4226 12.4226 12.4581 12.4581 12.7561 12.7561 12.7942 12.7942 13.0228 13.0228 13.3296 13.3296 13.8135 13.8135 13.9850 13.9850 14.3314 14.3314 14.4765 14.4765 14.7203 14.7203 14.9047 14.9047 15.0452 15.0452 15.1270 15.1270 15.2193 15.2193 15.3606 15.3606 15.4736 15.4736 15.6642 15.6642 15.7298 15.7298 16.1567 16.1567 16.3657 16.3658 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 0.0004 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 1.4368 ( 12145 PWs) bands (ev): -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -49.2183 -23.6132 -23.6132 -23.6131 -23.6131 -23.6130 -23.6130 -23.6129 -23.6129 -16.0163 -16.0163 -16.0156 -16.0156 -16.0146 -16.0146 -16.0142 -16.0142 -15.8873 -15.8873 -15.8870 -15.8870 -15.8864 -15.8864 -15.8862 -15.8862 -2.3689 -2.3689 -2.3595 -2.3595 -2.3419 -2.3419 -2.3350 -2.3350 -2.3301 -2.3301 -2.3247 -2.3247 -2.3214 -2.3214 -2.3172 -2.3172 -2.3152 -2.3152 -2.3118 -2.3118 -2.3029 -2.3029 -2.3013 -2.3013 -2.2951 -2.2951 -2.2921 -2.2921 -2.2904 -2.2904 -2.2853 -2.2853 -2.2665 -2.2665 -2.2592 -2.2592 -2.2515 -2.2515 -2.2421 -2.2421 -1.6139 -1.6139 -1.5938 -1.5938 -1.5847 -1.5847 -1.5662 -1.5662 -1.5629 -1.5629 -1.5521 -1.5521 -1.5262 -1.5262 -1.5212 -1.5212 -1.4965 -1.4965 -1.4923 -1.4923 -1.4783 -1.4783 -1.4702 -1.4702 -1.4321 -1.4321 -1.4156 -1.4156 -1.4054 -1.4054 -1.3977 -1.3977 -1.3833 -1.3833 -1.3713 -1.3713 -1.3489 -1.3489 -1.3416 -1.3416 -1.3301 -1.3301 -1.2971 -1.2971 -1.2883 -1.2883 -1.2569 -1.2569 -1.2308 -1.2308 -1.2106 -1.2106 -1.1849 -1.1849 -1.1753 -1.1753 -1.1714 -1.1714 -1.1638 -1.1638 6.5919 6.5919 6.8398 6.8398 7.0485 7.0485 7.2643 7.2643 8.3798 8.3798 8.6317 8.6317 8.6994 8.6994 9.0976 9.0976 9.3643 9.3643 9.4277 9.4277 9.7537 9.7537 9.8833 9.8833 9.9754 9.9754 10.2780 10.2780 10.6516 10.6516 10.7638 10.7638 11.0638 11.0638 11.1227 11.1227 11.2215 11.2215 11.2952 11.2952 11.3796 11.3796 11.4931 11.4931 12.0469 12.0469 12.2246 12.2246 13.3191 13.3191 13.7784 13.7784 13.8109 13.8109 14.0335 14.0335 14.1144 14.1144 14.2074 14.2074 14.5049 14.5049 14.6462 14.6462 14.7467 14.7467 14.8290 14.8290 14.9010 14.9010 15.1857 15.1857 15.3197 15.3197 15.4405 15.4405 15.6228 15.6228 15.7875 15.7875 15.8534 15.8534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6511 ev ! total energy = -1902.48007406 Ry Harris-Foulkes estimate = -1902.48007406 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -423.01917923 Ry hartree contribution = 349.04799293 Ry xc contribution = -628.66517565 Ry ewald contribution = -1199.84326161 Ry smearing contrib. (-TS) = -0.00045050 Ry convergence has been achieved in 10 iterations Writing output data file Hf2In5.save init_run : 6.44s CPU 6.54s WALL ( 1 calls) electrons : 219.96s CPU 221.56s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.01s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 190.62s CPU 191.95s WALL ( 11 calls) sum_band : 27.34s CPU 27.57s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.11s WALL ( 11 calls) newd : 1.86s CPU 1.91s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 276 calls) cegterg : 187.11s CPU 188.44s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.48s WALL ( 132 calls) addusdens : 0.70s CPU 0.70s WALL ( 11 calls) Called by *egterg: h_psi : 119.36s CPU 120.57s WALL ( 613 calls) s_psi : 12.47s CPU 12.42s WALL ( 613 calls) g_psi : 0.12s CPU 0.10s WALL ( 469 calls) cdiaghg : 44.24s CPU 44.40s WALL ( 589 calls) cegterg:over : 6.75s CPU 6.75s WALL ( 469 calls) cegterg:upda : 4.46s CPU 4.38s WALL ( 469 calls) cegterg:last : 1.82s CPU 1.85s WALL ( 132 calls) cdiaghg:chol : 2.21s CPU 2.24s WALL ( 589 calls) cdiaghg:inve : 1.86s CPU 1.85s WALL ( 589 calls) cdiaghg:para : 3.55s CPU 3.65s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 100.85s CPU 102.08s WALL ( 613 calls) h_psi:vnl : 18.32s CPU 18.32s WALL ( 613 calls) add_vuspsi : 9.80s CPU 9.81s WALL ( 613 calls) General routines calbec : 11.65s CPU 11.61s WALL ( 745 calls) fft : 0.28s CPU 0.30s WALL ( 335 calls) ffts : 0.07s CPU 0.06s WALL ( 88 calls) fftw : 116.23s CPU 117.43s WALL ( 363620 calls) interpolate : 0.14s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 66.70s CPU 67.13s WALL ( 364043 calls) PWSCF : 3m54.86s CPU 3m58.77s WALL This run was terminated on: 23:11:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=