Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:44:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 83 23 2416 2351 345 Max 85 84 24 2419 2372 348 Sum 6109 6007 1663 174091 170065 24989 bravais-lattice index = 14 lattice parameter (alat) = 16.5119 a.u. unit-cell volume = 1758.7535 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.511859 celldm(2)= 1.000000 celldm(3)= 0.451114 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.451114 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.216734 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3694556), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7389113), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.1083669), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3694556), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7389113), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.1083669), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3694556), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7389113), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.1083669), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 174091 G-vectors FFT dimensions: ( 96, 96, 45) Smooth grid: 170065 G-vectors FFT dimensions: ( 96, 96, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 606, 172) NL pseudopotentials 1.86 Mb ( 303, 403) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2419) G-vector shells 0.01 Mb ( 1230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.36 Mb ( 606, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.12 Mb ( 403, 2, 172) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.61249, renormalised to 144.00000 Starting wfc are 142 randomized atomic wfcs + 30 random wfc total cpu time spent up to now is 9.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 44.9 secs total energy = -935.13937409 Ry Harris-Foulkes estimate = -940.31799839 Ry estimated scf accuracy < 6.67539416 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 5.8 total cpu time spent up to now is 78.9 secs total energy = -925.95116963 Ry Harris-Foulkes estimate = -946.46743375 Ry estimated scf accuracy < 83.54671228 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-03, avg # of iterations = 5.2 total cpu time spent up to now is 107.0 secs total energy = -938.63818082 Ry Harris-Foulkes estimate = -939.48761293 Ry estimated scf accuracy < 2.71658488 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 2.7 total cpu time spent up to now is 123.2 secs total energy = -938.45818630 Ry Harris-Foulkes estimate = -938.76598988 Ry estimated scf accuracy < 1.17530411 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 7.6 total cpu time spent up to now is 153.2 secs total energy = -938.69447645 Ry Harris-Foulkes estimate = -938.74861175 Ry estimated scf accuracy < 0.44791602 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 1.7 negative rho (up, down): 9.804E-05 0.000E+00 total cpu time spent up to now is 169.0 secs total energy = -938.62453167 Ry Harris-Foulkes estimate = -938.70111726 Ry estimated scf accuracy < 0.34261970 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 4.8 negative rho (up, down): 2.285E-04 0.000E+00 total cpu time spent up to now is 189.6 secs total energy = -938.64726034 Ry Harris-Foulkes estimate = -938.68595756 Ry estimated scf accuracy < 0.19171843 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.8 negative rho (up, down): 8.618E-05 0.000E+00 total cpu time spent up to now is 206.5 secs total energy = -938.62997841 Ry Harris-Foulkes estimate = -938.65740473 Ry estimated scf accuracy < 0.07788935 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 7.7 negative rho (up, down): 8.555E-05 0.000E+00 total cpu time spent up to now is 231.0 secs total energy = -938.64254005 Ry Harris-Foulkes estimate = -938.64399632 Ry estimated scf accuracy < 0.00352521 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-06, avg # of iterations = 5.8 negative rho (up, down): 8.971E-05 0.000E+00 total cpu time spent up to now is 260.3 secs total energy = -938.64428744 Ry Harris-Foulkes estimate = -938.64453954 Ry estimated scf accuracy < 0.00129187 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 2.4 negative rho (up, down): 8.608E-05 0.000E+00 total cpu time spent up to now is 276.6 secs total energy = -938.64416801 Ry Harris-Foulkes estimate = -938.64439847 Ry estimated scf accuracy < 0.00051232 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 4.2 negative rho (up, down): 8.401E-05 0.000E+00 total cpu time spent up to now is 298.6 secs total energy = -938.64429662 Ry Harris-Foulkes estimate = -938.64434227 Ry estimated scf accuracy < 0.00013671 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 4.3 negative rho (up, down): 8.595E-05 0.000E+00 total cpu time spent up to now is 317.7 secs total energy = -938.64430262 Ry Harris-Foulkes estimate = -938.64432172 Ry estimated scf accuracy < 0.00004723 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 4.6 negative rho (up, down): 8.637E-05 0.000E+00 total cpu time spent up to now is 339.2 secs total energy = -938.64431410 Ry Harris-Foulkes estimate = -938.64431831 Ry estimated scf accuracy < 0.00001493 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.7 negative rho (up, down): 8.643E-05 0.000E+00 total cpu time spent up to now is 357.8 secs total energy = -938.64431600 Ry Harris-Foulkes estimate = -938.64431649 Ry estimated scf accuracy < 0.00000284 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 4.4 negative rho (up, down): 8.653E-05 0.000E+00 total cpu time spent up to now is 379.5 secs total energy = -938.64431666 Ry Harris-Foulkes estimate = -938.64431677 Ry estimated scf accuracy < 0.00000035 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 4.8 negative rho (up, down): 8.661E-05 0.000E+00 total cpu time spent up to now is 400.6 secs total energy = -938.64431672 Ry Harris-Foulkes estimate = -938.64431675 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-11, avg # of iterations = 3.8 negative rho (up, down): 8.664E-05 0.000E+00 total cpu time spent up to now is 420.3 secs total energy = -938.64431673 Ry Harris-Foulkes estimate = -938.64431674 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-12, avg # of iterations = 4.0 negative rho (up, down): 8.662E-05 0.000E+00 total cpu time spent up to now is 445.4 secs total energy = -938.64431673 Ry Harris-Foulkes estimate = -938.64431674 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-12, avg # of iterations = 3.2 negative rho (up, down): 8.657E-05 0.000E+00 total cpu time spent up to now is 462.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21291 PWs) bands (ev): -48.3651 -48.3651 -48.3615 -48.3615 -48.3615 -48.3615 -25.0692 -25.0692 -25.0540 -25.0540 -25.0296 -25.0296 -24.4763 -24.4763 -24.4552 -24.4552 -24.4191 -24.4191 -24.3139 -24.3139 -24.3104 -24.3104 -24.3044 -24.3044 -17.2728 -17.2728 -17.2344 -17.2344 -17.2342 -17.2342 -10.9346 -10.9346 -10.9254 -10.9254 -9.6088 -9.6088 -9.6000 -9.6000 -9.3679 -9.3679 -9.3675 -9.3675 -8.6114 -8.6114 -8.3593 -8.3593 -8.3475 -8.3475 -7.7435 -7.7435 -7.7394 -7.7394 -7.7057 -7.7057 -3.7897 -3.7897 -3.7275 -3.7275 -3.6474 -3.6474 -1.9013 -1.9013 -1.8227 -1.8227 -1.8069 -1.8069 -1.6223 -1.6223 -1.5836 -1.5836 -1.5711 -1.5711 1.6261 1.6261 1.9999 1.9999 2.6744 2.6744 2.6878 2.6878 3.1323 3.1323 3.1449 3.1449 3.9576 3.9576 4.1293 4.1293 4.4566 4.4566 4.4757 4.4757 4.7842 4.7842 4.8075 4.8075 5.2373 5.2373 5.2571 5.2571 5.4812 5.4812 5.4821 5.4821 5.8216 5.8216 6.0641 6.0641 6.0670 6.0670 6.6603 6.6603 6.6608 6.6608 6.7231 6.7231 6.7356 6.7356 6.7821 6.7821 6.7958 6.7958 7.0495 7.0495 7.0496 7.0496 7.1895 7.1895 7.2967 7.2967 7.3561 7.3561 7.3610 7.3610 7.5190 7.5190 7.5201 7.5201 7.6083 7.6083 7.6456 7.6456 7.9193 7.9193 10.3788 10.3788 10.8343 10.8343 10.8528 10.8528 10.9939 10.9939 11.0183 11.0183 11.6308 11.6308 11.6987 11.6987 11.7935 11.7935 11.8145 11.8145 12.0852 12.0852 12.8201 12.8201 13.0435 13.0435 13.0455 13.0455 13.6069 13.6069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3695 ( 21207 PWs) bands (ev): -48.3648 -48.3648 -48.3612 -48.3612 -48.3612 -48.3612 -25.0720 -25.0707 -25.0563 -25.0563 -25.0323 -25.0323 -24.4758 -24.4758 -24.4547 -24.4547 -24.4192 -24.4185 -24.3257 -24.3234 -24.3213 -24.3213 -24.3149 -24.3149 -17.2474 -17.2474 -17.2138 -17.2138 -17.2137 -17.2137 -10.9563 -10.9563 -10.9055 -10.9055 -9.5867 -9.5812 -9.5776 -9.5776 -9.3645 -9.3640 -9.3640 -9.3631 -8.5902 -8.5902 -8.3770 -8.3641 -8.3581 -8.3581 -7.6385 -7.6355 -7.6313 -7.6313 -7.6004 -7.6004 -3.8341 -3.8341 -3.7588 -3.7588 -3.7287 -3.6804 -1.9439 -1.9231 -1.9231 -1.8491 -1.8475 -1.8475 -1.7590 -1.7412 -1.7412 -1.6385 -1.6385 -1.6195 1.6364 1.6364 2.0175 2.0175 2.6478 2.6478 2.6581 2.6593 3.1421 3.1421 3.1462 3.1468 3.8789 3.8789 3.9829 3.9829 4.4937 4.4937 4.5052 4.5198 4.8169 4.8169 4.8594 4.8594 5.2355 5.2355 5.2526 5.2561 5.3402 5.3439 5.3564 5.3564 5.6290 5.6355 5.6355 5.6614 5.6767 5.6767 6.2215 6.2215 6.4407 6.4414 6.4414 6.4417 6.7029 6.7029 6.7134 6.7226 6.9048 6.9092 6.9092 6.9126 7.0202 7.0202 7.0319 7.0368 7.0487 7.0487 7.0695 7.0695 7.5941 7.5941 7.6162 7.6275 7.6745 7.6745 7.6843 7.6843 7.6858 7.6905 7.7959 7.7959 10.7916 10.7916 10.9613 10.9613 10.9732 10.9910 11.1313 11.1313 11.1452 11.1581 11.4180 11.4180 11.7995 11.7995 11.8697 11.8846 11.8969 11.8969 12.4974 12.4974 13.5033 13.5117 13.5174 13.5174 13.5246 13.5246 13.7469 13.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7389 ( 21309 PWs) bands (ev): -48.3642 -48.3642 -48.3607 -48.3607 -48.3607 -48.3607 -25.0765 -25.0752 -25.0613 -25.0613 -25.0378 -25.0378 -24.4748 -24.4748 -24.4537 -24.4537 -24.4191 -24.4182 -24.3464 -24.3439 -24.3424 -24.3424 -24.3355 -24.3355 -17.1957 -17.1957 -17.1720 -17.1720 -17.1719 -17.1719 -11.0040 -11.0040 -10.8647 -10.8647 -9.5453 -9.5403 -9.5403 -9.5388 -9.3565 -9.3558 -9.3558 -9.3546 -8.5602 -8.5602 -8.4032 -8.3887 -8.3833 -8.3833 -7.4066 -7.4045 -7.3950 -7.3950 -7.3593 -7.3593 -3.9379 -3.9379 -3.8411 -3.8027 -3.8027 -3.7874 -2.1392 -2.1392 -1.9922 -1.9922 -1.9294 -1.9294 -1.8790 -1.8790 -1.8098 -1.7828 -1.7828 -1.7618 1.6437 1.6437 2.0538 2.0538 2.5820 2.5829 2.5829 2.5837 3.1478 3.1478 3.1549 3.1549 3.5789 3.5789 4.0484 4.0484 4.5074 4.5074 4.5102 4.5220 4.7689 4.7689 4.7739 4.7765 4.7994 4.7994 4.8626 4.8626 4.9757 4.9779 4.9779 4.9794 5.0919 5.0919 5.4450 5.4450 5.7322 5.7673 5.7673 5.7690 5.8672 5.8882 5.8901 5.8901 6.4774 6.4809 6.4868 6.4868 6.6246 6.6246 6.7239 6.7239 6.7430 6.7436 6.9031 6.9086 6.9103 6.9103 7.1269 7.1269 7.5864 7.5864 7.6091 7.6143 7.7205 7.7205 7.7978 7.7978 8.0492 8.0513 8.0642 8.0642 11.0584 11.0584 11.0824 11.0863 11.5583 11.5583 11.6810 11.6810 11.6954 11.6963 11.7294 11.7294 11.8415 11.8415 12.2512 12.2585 12.2716 12.2716 13.2209 13.2209 13.6691 13.6691 13.7529 13.7567 13.7728 13.7728 14.3999 14.3999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.1084 ( 21286 PWs) bands (ev): -48.3639 -48.3639 -48.3604 -48.3604 -48.3604 -48.3604 -25.0783 -25.0783 -25.0639 -25.0639 -25.0408 -25.0408 -24.4743 -24.4743 -24.4533 -24.4533 -24.4188 -24.4188 -24.3550 -24.3550 -24.3525 -24.3525 -24.3457 -24.3457 -17.1692 -17.1692 -17.1507 -17.1507 -17.1507 -17.1507 -11.0300 -11.0300 -10.8439 -10.8439 -9.5261 -9.5261 -9.5260 -9.5260 -9.3509 -9.3509 -9.3502 -9.3502 -8.5489 -8.5489 -8.4087 -8.4087 -8.3967 -8.3967 -7.2812 -7.2812 -7.2673 -7.2673 -7.2245 -7.2245 -3.9900 -3.9900 -3.8660 -3.8660 -3.8223 -3.8223 -2.2438 -2.2438 -2.0647 -2.0647 -1.9810 -1.9810 -1.9222 -1.9222 -1.8525 -1.8525 -1.7953 -1.7953 1.6403 1.6403 2.0726 2.0726 2.5354 2.5354 2.5426 2.5426 3.1447 3.1447 3.1562 3.1562 3.4850 3.4850 4.0892 4.0892 4.5062 4.5062 4.5131 4.5131 4.5867 4.5867 4.6170 4.6170 4.6173 4.6173 4.6252 4.6252 4.6332 4.6332 4.8172 4.8172 4.8871 4.8871 5.2514 5.2514 5.5539 5.5539 5.5969 5.5969 5.8824 5.8824 5.8863 5.8863 6.4206 6.4206 6.5086 6.5086 6.5241 6.5241 6.6983 6.6983 6.7267 6.7267 6.8052 6.8052 6.8097 6.8097 7.2138 7.2138 7.5553 7.5553 7.5710 7.5710 7.7138 7.7138 7.7416 7.7416 8.1855 8.1855 8.2016 8.2016 11.0864 11.0864 11.1131 11.1131 11.8516 11.8516 11.9654 11.9654 12.0029 12.0029 12.0167 12.0167 12.0572 12.0572 12.5014 12.5014 12.5179 12.5179 13.4590 13.4590 13.5185 13.5185 13.7886 13.7886 13.8075 13.8075 14.4415 14.4415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 21287 PWs) bands (ev): -48.3651 -48.3651 -48.3615 -48.3615 -48.3615 -48.3615 -25.0691 -25.0691 -25.0539 -25.0539 -25.0298 -25.0298 -24.4762 -24.4762 -24.4551 -24.4551 -24.4193 -24.4193 -24.3139 -24.3139 -24.3104 -24.3104 -24.3045 -24.3045 -17.2635 -17.2635 -17.2422 -17.2422 -17.2358 -17.2357 -10.9342 -10.9332 -10.9305 -10.9296 -9.6270 -9.6262 -9.5363 -9.5351 -9.4187 -9.4183 -9.3757 -9.3756 -8.5560 -8.5560 -8.3728 -8.3721 -8.3592 -8.3585 -7.7569 -7.7558 -7.7473 -7.7459 -7.7038 -7.7036 -3.7650 -3.7582 -3.7285 -3.7166 -3.6780 -3.6728 -1.8697 -1.8614 -1.8272 -1.8131 -1.8022 -1.7973 -1.6336 -1.6243 -1.6123 -1.5985 -1.5795 -1.5760 1.5971 1.5977 1.8725 1.8729 2.7198 2.7288 2.7416 2.7508 3.0390 3.0396 3.1061 3.1065 3.9956 3.9957 4.0969 4.0971 4.4407 4.4440 4.6309 4.6354 4.7308 4.7377 4.8836 4.8889 5.4915 5.4919 5.5491 5.5536 5.5733 5.5765 5.5948 5.5980 5.8018 5.8019 6.0259 6.0261 6.1604 6.1606 6.3404 6.3490 6.4090 6.4118 6.5234 6.5376 6.5512 6.5515 6.6464 6.6639 6.7103 6.7143 7.1093 7.1129 7.1228 7.1290 7.2568 7.2579 7.2933 7.3018 7.3978 7.4027 7.4499 7.4521 7.4789 7.4900 7.5450 7.5458 7.5591 7.5686 7.5817 7.5914 7.8192 7.8193 10.4914 10.4916 10.7691 10.7698 10.8710 10.8713 11.1249 11.1410 11.1527 11.1699 11.5915 11.5929 11.6684 11.6691 11.7361 11.7377 11.7942 11.7960 12.3398 12.3408 12.8421 12.8436 12.9126 12.9145 13.0280 13.0285 13.2437 13.2439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3695 ( 21262 PWs) bands (ev): -48.3648 -48.3648 -48.3612 -48.3612 -48.3612 -48.3612 -25.0719 -25.0706 -25.0563 -25.0563 -25.0324 -25.0324 -24.4757 -24.4757 -24.4546 -24.4546 -24.4194 -24.4187 -24.3257 -24.3234 -24.3213 -24.3213 -24.3149 -24.3149 -17.2394 -17.2394 -17.2207 -17.2206 -17.2149 -17.2149 -10.9429 -10.9426 -10.9194 -10.9191 -9.6080 -9.6052 -9.5242 -9.5216 -9.4143 -9.4130 -9.3694 -9.3687 -8.5437 -8.5429 -8.3823 -8.3696 -8.3627 -8.3613 -7.6403 -7.6371 -7.6360 -7.6349 -7.6093 -7.6084 -3.8260 -3.8124 -3.7584 -3.7514 -3.7419 -3.7022 -1.9484 -1.9242 -1.8876 -1.8736 -1.8427 -1.8090 -1.7803 -1.7544 -1.7268 -1.6636 -1.6299 -1.6139 1.6119 1.6146 1.8954 1.8994 2.7057 2.7151 2.7291 2.7371 3.0236 3.0290 3.0806 3.0864 3.9100 3.9168 3.9417 3.9452 4.5328 4.5480 4.6822 4.6840 4.7226 4.7299 4.8992 4.9069 5.3237 5.3313 5.3973 5.4095 5.4283 5.4393 5.5594 5.5745 5.6006 5.6199 5.8073 5.8298 5.8310 5.8499 6.0030 6.0109 6.2546 6.2586 6.3463 6.3517 6.4674 6.4753 6.6373 6.6409 6.7197 6.7354 6.7670 6.7898 6.8891 6.9001 7.0151 7.0210 7.2482 7.2483 7.3077 7.3131 7.4491 7.4512 7.5227 7.5268 7.6193 7.6219 7.6927 7.6976 7.7668 7.7721 7.8209 7.8215 10.8376 10.8401 10.9440 10.9464 11.0613 11.0686 11.1827 11.1953 11.2037 11.2196 11.5644 11.5701 11.6819 11.6887 11.7719 11.7790 11.8908 11.8977 12.6927 12.6948 13.1626 13.1658 13.4774 13.4830 13.6188 13.6210 13.6545 13.6570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.7389 ( 21227 PWs) bands (ev): -48.3642 -48.3642 -48.3607 -48.3607 -48.3607 -48.3607 -25.0765 -25.0752 -25.0612 -25.0612 -25.0379 -25.0379 -24.4747 -24.4747 -24.4536 -24.4536 -24.4193 -24.4184 -24.3464 -24.3439 -24.3424 -24.3424 -24.3355 -24.3355 -17.1903 -17.1903 -17.1769 -17.1769 -17.1724 -17.1724 -10.9696 -10.9692 -10.8946 -10.8943 -9.5753 -9.5721 -9.5071 -9.5041 -9.4050 -9.4037 -9.3551 -9.3543 -8.5283 -8.5269 -8.3935 -8.3797 -8.3730 -8.3713 -7.4063 -7.4048 -7.3929 -7.3913 -7.3678 -7.3671 -3.9265 -3.9175 -3.8654 -3.8183 -3.8031 -3.7864 -2.1029 -2.0996 -2.0180 -2.0035 -1.9714 -1.9436 -1.9294 -1.8566 -1.8264 -1.7940 -1.7612 -1.7356 1.6322 1.6347 1.9400 1.9431 2.6780 2.6852 2.6947 2.6990 3.0129 3.0198 3.0410 3.0490 3.6311 3.6388 3.8558 3.8601 4.5702 4.5823 4.6201 4.6333 4.7696 4.7774 4.8627 4.8724 4.9329 4.9429 4.9620 4.9790 5.0006 5.0076 5.1389 5.1597 5.2058 5.2097 5.2943 5.2985 5.7668 5.7736 5.8556 5.8687 5.9238 5.9417 6.0737 6.0819 6.2526 6.2797 6.3903 6.4068 6.4176 6.4299 6.5280 6.5328 6.5575 6.5788 6.6555 6.6604 7.0547 7.0557 7.2734 7.2800 7.4756 7.4847 7.5273 7.5377 7.7060 7.7086 7.9456 7.9502 8.0445 8.0529 8.0698 8.0768 11.1736 11.1756 11.2151 11.2195 11.5545 11.5598 11.6175 11.6231 11.6787 11.6789 11.7605 11.7614 11.9006 11.9051 12.1703 12.1759 12.2859 12.2897 13.2856 13.2867 13.4572 13.4618 13.7414 13.7456 13.8497 13.8522 14.1796 14.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.1084 ( 21210 PWs) bands (ev): -48.3639 -48.3639 -48.3604 -48.3604 -48.3604 -48.3604 -25.0783 -25.0783 -25.0638 -25.0638 -25.0408 -25.0408 -24.4743 -24.4743 -24.4532 -24.4532 -24.4189 -24.4189 -24.3550 -24.3550 -24.3525 -24.3525 -24.3457 -24.3457 -17.1653 -17.1653 -17.1547 -17.1547 -17.1508 -17.1508 -10.9849 -10.9849 -10.8826 -10.8826 -9.5613 -9.5608 -9.5022 -9.5012 -9.3997 -9.3993 -9.3467 -9.3466 -8.5226 -8.5226 -8.3927 -8.3914 -8.3785 -8.3772 -7.2868 -7.2867 -7.2610 -7.2609 -7.2255 -7.2255 -3.9730 -3.9662 -3.8956 -3.8802 -3.8305 -3.8219 -2.1911 -2.1904 -2.0985 -2.0741 -2.0323 -1.9833 -1.9664 -1.9254 -1.8907 -1.8584 -1.7938 -1.7771 1.6365 1.6365 1.9601 1.9601 2.6640 2.6677 2.6710 2.6754 3.0137 3.0173 3.0388 3.0432 3.5028 3.5086 3.8248 3.8327 4.5469 4.5528 4.5842 4.5866 4.5967 4.5972 4.6231 4.6234 4.6537 4.6564 4.7260 4.7357 4.9616 4.9689 4.9958 5.0056 5.0704 5.0867 5.1081 5.1302 5.5084 5.5157 5.7683 5.7795 5.9584 5.9594 6.0298 6.0322 6.1575 6.1834 6.3246 6.3312 6.3655 6.3911 6.4777 6.4814 6.5098 6.5130 6.5775 6.5813 6.9373 6.9393 7.2014 7.2097 7.4709 7.4736 7.5575 7.5608 7.7521 7.7544 8.0149 8.0190 8.1291 8.1392 8.1803 8.1911 11.1984 11.2003 11.2436 11.2453 11.7909 11.7909 11.9161 11.9169 11.9946 11.9957 12.0037 12.0054 12.1874 12.1912 12.4441 12.4468 12.5348 12.5358 13.4859 13.4892 13.5536 13.5540 13.7724 13.7768 13.9883 13.9888 14.0088 14.0106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 21252 PWs) bands (ev): -48.3651 -48.3651 -48.3615 -48.3615 -48.3615 -48.3615 -25.0691 -25.0691 -25.0539 -25.0539 -25.0298 -25.0298 -24.4761 -24.4761 -24.4550 -24.4550 -24.4194 -24.4194 -24.3139 -24.3139 -24.3104 -24.3104 -24.3045 -24.3045 -17.2520 -17.2520 -17.2519 -17.2519 -17.2376 -17.2376 -10.9328 -10.9328 -10.9327 -10.9327 -9.6375 -9.6375 -9.4705 -9.4705 -9.4660 -9.4660 -9.3861 -9.3861 -8.5292 -8.5292 -8.3794 -8.3794 -8.3664 -8.3664 -7.7557 -7.7557 -7.7552 -7.7552 -7.7042 -7.7042 -3.7353 -3.7353 -3.7203 -3.7203 -3.7014 -3.7014 -1.8338 -1.8338 -1.8248 -1.8248 -1.8030 -1.8030 -1.6391 -1.6391 -1.6059 -1.6059 -1.5859 -1.5859 1.6957 1.6957 1.6983 1.6983 2.7220 2.7220 2.8778 2.8778 2.8988 2.8988 3.0705 3.0705 4.0475 4.0475 4.0478 4.0478 4.5147 4.5147 4.7689 4.7689 4.8195 4.8195 4.8285 4.8285 5.4964 5.4964 5.6970 5.6970 5.6972 5.6972 5.7661 5.7661 5.7663 5.7663 6.0397 6.0397 6.0473 6.0473 6.2961 6.2961 6.2986 6.2986 6.4005 6.4005 6.5105 6.5105 6.5235 6.5235 6.5624 6.5624 7.1270 7.1270 7.1433 7.1433 7.1668 7.1668 7.3722 7.3722 7.3732 7.3732 7.4233 7.4233 7.5279 7.5279 7.5415 7.5415 7.6013 7.6013 7.7326 7.7326 7.7334 7.7334 10.5658 10.5658 10.7863 10.7863 10.8045 10.8045 11.2181 11.2181 11.2403 11.2403 11.4728 11.4728 11.7027 11.7027 11.7215 11.7215 11.7630 11.7630 12.6027 12.6027 12.6036 12.6036 12.9500 12.9500 13.0793 13.0793 13.0802 13.0802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3695 ( 21267 PWs) bands (ev): -48.3648 -48.3648 -48.3612 -48.3612 -48.3612 -48.3612 -25.0719 -25.0706 -25.0562 -25.0562 -25.0324 -25.0324 -24.4756 -24.4756 -24.4545 -24.4545 -24.4195 -24.4188 -24.3257 -24.3234 -24.3213 -24.3213 -24.3149 -24.3149 -17.2294 -17.2294 -17.2294 -17.2293 -17.2162 -17.2162 -10.9316 -10.9309 -10.9309 -10.9303 -9.6229 -9.6229 -9.4635 -9.4635 -9.4603 -9.4596 -9.3751 -9.3751 -8.5220 -8.5220 -8.3846 -8.3717 -8.3652 -8.3652 -7.6392 -7.6380 -7.6380 -7.6363 -7.6139 -7.6139 -3.8094 -3.7930 -3.7930 -3.7370 -3.7292 -3.7292 -1.9319 -1.9319 -1.8897 -1.8756 -1.8136 -1.8136 -1.7639 -1.7639 -1.7624 -1.6750 -1.6120 -1.6120 1.7126 1.7191 1.7191 1.7214 2.7357 2.7357 2.8533 2.8559 2.8644 2.8644 3.0584 3.0584 3.9160 3.9311 3.9311 3.9441 4.6432 4.6432 4.7677 4.7677 4.8161 4.8161 4.8261 4.8284 5.3767 5.3767 5.4544 5.4544 5.4699 5.4773 5.5050 5.5050 5.8627 5.8672 5.8696 5.8696 5.9756 5.9796 5.9796 5.9900 6.0752 6.0752 6.1238 6.1238 6.4704 6.4704 6.4860 6.4996 6.4996 6.4996 6.8280 6.8284 6.8284 6.8351 7.0347 7.0347 7.2838 7.2838 7.2918 7.2933 7.4866 7.4866 7.6124 7.6191 7.6203 7.6203 7.6996 7.6996 7.7811 7.7836 7.7836 7.7914 10.9285 10.9285 10.9512 10.9512 10.9604 10.9726 11.2470 11.2470 11.2660 11.2727 11.5705 11.5705 11.6819 11.6819 11.7877 11.8029 11.8079 11.8079 12.9149 12.9161 12.9161 12.9201 13.4969 13.5032 13.5071 13.5071 13.6980 13.6980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.7389 ( 21237 PWs) bands (ev): -48.3642 -48.3642 -48.3607 -48.3607 -48.3607 -48.3607 -25.0765 -25.0752 -25.0612 -25.0612 -25.0380 -25.0380 -24.4747 -24.4747 -24.4536 -24.4536 -24.4194 -24.4184 -24.3464 -24.3439 -24.3424 -24.3424 -24.3355 -24.3355 -17.1834 -17.1834 -17.1834 -17.1833 -17.1729 -17.1729 -10.9309 -10.9304 -10.9304 -10.9295 -9.6031 -9.6031 -9.4522 -9.4522 -9.4508 -9.4503 -9.3530 -9.3530 -8.5140 -8.5140 -8.3878 -8.3740 -8.3680 -8.3680 -7.4083 -7.4083 -7.3809 -7.3794 -7.3794 -7.3790 -3.9122 -3.9122 -3.8803 -3.8079 -3.8041 -3.8041 -2.0729 -2.0729 -2.0402 -2.0106 -1.9796 -1.9796 -1.9325 -1.8307 -1.8291 -1.8291 -1.7387 -1.7387 1.7467 1.7516 1.7516 1.7534 2.7483 2.7483 2.8231 2.8231 2.8273 2.8277 3.0370 3.0370 3.7185 3.7260 3.7260 3.7352 4.7130 4.7130 4.7830 4.7830 4.7893 4.7893 4.7988 4.7997 4.9032 4.9032 5.0081 5.0081 5.0164 5.0184 5.0978 5.0978 5.4043 5.4043 5.4121 5.4313 5.5531 5.5531 6.0639 6.0640 6.0640 6.0794 6.1083 6.1083 6.1406 6.1549 6.1549 6.1591 6.3225 6.3225 6.4315 6.4469 6.4469 6.4702 6.5478 6.5478 7.2123 7.2123 7.2172 7.2202 7.4800 7.4800 7.6483 7.6568 7.6568 7.6608 7.9740 7.9780 7.9865 7.9865 8.1058 8.1058 11.2440 11.2440 11.2617 11.2684 11.5760 11.5760 11.5931 11.5944 11.6493 11.6493 11.7073 11.7073 11.9954 11.9954 12.1984 12.2057 12.2131 12.2131 13.3865 13.3866 13.3914 13.3914 13.7018 13.7028 13.7108 13.7108 14.3381 14.3382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.1084 ( 21216 PWs) bands (ev): -48.3639 -48.3639 -48.3604 -48.3604 -48.3604 -48.3604 -25.0783 -25.0783 -25.0638 -25.0638 -25.0409 -25.0409 -24.4743 -24.4743 -24.4531 -24.4531 -24.4190 -24.4190 -24.3550 -24.3550 -24.3525 -24.3525 -24.3457 -24.3457 -17.1599 -17.1599 -17.1599 -17.1599 -17.1509 -17.1509 -10.9317 -10.9317 -10.9314 -10.9314 -9.5980 -9.5980 -9.4479 -9.4479 -9.4471 -9.4471 -9.3418 -9.3418 -8.5113 -8.5113 -8.3830 -8.3830 -8.3705 -8.3705 -7.2933 -7.2933 -7.2403 -7.2403 -7.2396 -7.2396 -3.9659 -3.9659 -3.8771 -3.8771 -3.8434 -3.8434 -2.1693 -2.1693 -2.0931 -2.0931 -2.0097 -2.0097 -1.9614 -1.9614 -1.8737 -1.8737 -1.7996 -1.7996 1.7604 1.7604 1.7618 1.7618 2.7475 2.7475 2.8203 2.8203 2.8272 2.8272 3.0283 3.0283 3.6302 3.6302 3.6367 3.6367 4.5935 4.5935 4.5954 4.5954 4.6000 4.6000 4.6304 4.6304 4.8282 4.8282 4.8336 4.8336 4.8423 4.8423 4.9879 4.9879 5.2964 5.2964 5.3045 5.3045 5.3397 5.3397 5.8666 5.8666 5.8837 5.8837 6.1393 6.1393 6.1418 6.1418 6.2000 6.2000 6.2670 6.2670 6.3658 6.3658 6.3925 6.3925 6.4295 6.4295 7.1035 7.1035 7.1098 7.1098 7.4458 7.4458 7.7217 7.7217 7.7231 7.7231 8.0475 8.0475 8.0613 8.0613 8.2207 8.2207 11.2671 11.2671 11.2890 11.2890 11.7510 11.7510 11.9231 11.9231 11.9405 11.9405 12.0184 12.0184 12.2654 12.2654 12.4668 12.4668 12.4806 12.4806 13.5917 13.5917 13.6098 13.6098 13.7176 13.7176 13.7185 13.7185 14.3041 14.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.5755 ev ! total energy = -938.64431673 Ry Harris-Foulkes estimate = -938.64431673 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -347.27060352 Ry hartree contribution = 251.24387206 Ry xc contribution = -200.19591742 Ry ewald contribution = -642.42166783 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Ba3Ti3xBO6x2.save init_run : 10.93s CPU 6.82s WALL ( 1 calls) electrons : 610.33s CPU 453.70s WALL ( 1 calls) Called by init_run: wfcinit : 9.20s CPU 5.78s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 486.35s CPU 388.86s WALL ( 20 calls) sum_band : 114.67s CPU 59.74s WALL ( 20 calls) v_of_rho : 0.49s CPU 0.26s WALL ( 21 calls) v_h : 0.03s CPU 0.02s WALL ( 21 calls) v_xc : 0.46s CPU 0.24s WALL ( 21 calls) newd : 8.18s CPU 4.50s WALL ( 21 calls) mix_rho : 0.48s CPU 0.25s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.26s CPU 0.63s WALL ( 492 calls) cegterg : 472.65s CPU 381.71s WALL ( 240 calls) Called by sum_band: sum_band:bec : 4.80s CPU 2.42s WALL ( 240 calls) addusdens : 1.96s CPU 1.29s WALL ( 20 calls) Called by *egterg: h_psi : 326.25s CPU 234.84s WALL ( 1323 calls) s_psi : 12.50s CPU 12.59s WALL ( 1323 calls) g_psi : 0.24s CPU 0.28s WALL ( 1071 calls) cdiaghg : 96.05s CPU 96.38s WALL ( 1311 calls) cegterg:over : 15.86s CPU 15.84s WALL ( 1071 calls) cegterg:upda : 12.24s CPU 12.16s WALL ( 1071 calls) cegterg:last : 5.34s CPU 5.32s WALL ( 263 calls) cdiaghg:chol : 3.59s CPU 3.69s WALL ( 1311 calls) cdiaghg:inve : 3.02s CPU 2.97s WALL ( 1311 calls) cdiaghg:para : 6.40s CPU 6.61s WALL ( 2622 calls) Called by h_psi: h_psi:vloc : 295.72s CPU 205.18s WALL ( 1323 calls) h_psi:vnl : 29.84s CPU 29.13s WALL ( 1323 calls) add_vuspsi : 13.87s CPU 13.74s WALL ( 1323 calls) General routines calbec : 29.76s CPU 22.44s WALL ( 1563 calls) fft : 1.46s CPU 0.77s WALL ( 635 calls) ffts : 0.34s CPU 0.20s WALL ( 164 calls) fftw : 374.62s CPU 244.09s WALL ( 537048 calls) interpolate : 0.74s CPU 0.39s WALL ( 164 calls) Parallel routines fft_scatter : 229.56s CPU 165.02s WALL ( 537847 calls) PWSCF : 10m33.40s CPU 7m55.11s WALL This run was terminated on: 18:52:26 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=