Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:22:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 42 12 6305 2762 404 Max 76 43 13 6310 2801 410 Sum 2677 1531 433 227071 100267 14691 bravais-lattice index = 14 lattice parameter (alat) = 10.9151 a.u. unit-cell volume = 2304.6182 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.915057 celldm(2)= 1.000000 celldm(3)= 2.046399 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 2.046399 ) 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 0.488663 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) 12 Sym. Ops., with 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 inversion 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 [1,0,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1628878), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1628878), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1628878), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1628878), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1628878), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1628878), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1628878), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 227071 G-vectors FFT dimensions: ( 64, 64, 128) Smooth grid: 100267 G-vectors FFT dimensions: ( 48, 48, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.41 Mb ( 688, 230) NL pseudopotentials 2.73 Mb ( 344, 521) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6308) G-vector shells 0.02 Mb ( 2900) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.66 Mb ( 688, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 3.66 Mb ( 521, 2, 230) Arrays for rho mixing 2.00 Mb ( 16384, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 191.91148, renormalised to 192.00000 Starting wfc are 250 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 35.6 secs total energy = -1358.60575095 Ry Harris-Foulkes estimate = -1366.52827946 Ry estimated scf accuracy < 10.07842038 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 5.1 total cpu time spent up to now is 76.4 secs total energy = -1336.94047089 Ry Harris-Foulkes estimate = -1382.41659372 Ry estimated scf accuracy < 286.60006889 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 5.8 total cpu time spent up to now is 114.2 secs total energy = -1348.53962161 Ry Harris-Foulkes estimate = -1372.61288651 Ry estimated scf accuracy < 192.85399111 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 4.7 total cpu time spent up to now is 145.5 secs total energy = -1364.72479187 Ry Harris-Foulkes estimate = -1365.10782200 Ry estimated scf accuracy < 1.91251428 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-04, avg # of iterations = 1.9 total cpu time spent up to now is 160.7 secs total energy = -1364.67732434 Ry Harris-Foulkes estimate = -1364.80285511 Ry estimated scf accuracy < 1.09085126 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 1.8 total cpu time spent up to now is 175.7 secs total energy = -1364.51369855 Ry Harris-Foulkes estimate = -1364.70389620 Ry estimated scf accuracy < 0.74858187 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 7.2 total cpu time spent up to now is 200.1 secs total energy = -1364.61088821 Ry Harris-Foulkes estimate = -1364.62149249 Ry estimated scf accuracy < 0.13752583 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-05, avg # of iterations = 8.6 total cpu time spent up to now is 234.7 secs total energy = -1364.62897942 Ry Harris-Foulkes estimate = -1364.63788134 Ry estimated scf accuracy < 0.11852336 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-05, avg # of iterations = 1.1 total cpu time spent up to now is 248.9 secs total energy = -1364.61538248 Ry Harris-Foulkes estimate = -1364.63037317 Ry estimated scf accuracy < 0.08953655 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.66E-05, avg # of iterations = 10.6 total cpu time spent up to now is 275.1 secs total energy = -1364.61687352 Ry Harris-Foulkes estimate = -1364.61983531 Ry estimated scf accuracy < 0.03506392 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.83E-05, avg # of iterations = 6.8 total cpu time spent up to now is 297.7 secs total energy = -1364.61409662 Ry Harris-Foulkes estimate = -1364.61778627 Ry estimated scf accuracy < 0.02553222 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 8.2 total cpu time spent up to now is 321.4 secs total energy = -1364.61005455 Ry Harris-Foulkes estimate = -1364.61486751 Ry estimated scf accuracy < 0.01200466 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-06, avg # of iterations = 7.1 total cpu time spent up to now is 351.7 secs total energy = -1364.61261459 Ry Harris-Foulkes estimate = -1364.61284576 Ry estimated scf accuracy < 0.00067968 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 3.3 total cpu time spent up to now is 372.2 secs total energy = -1364.61268736 Ry Harris-Foulkes estimate = -1364.61274189 Ry estimated scf accuracy < 0.00018323 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-08, avg # of iterations = 2.9 total cpu time spent up to now is 389.2 secs total energy = -1364.61269699 Ry Harris-Foulkes estimate = -1364.61270953 Ry estimated scf accuracy < 0.00004618 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 4.1 total cpu time spent up to now is 410.5 secs total energy = -1364.61270384 Ry Harris-Foulkes estimate = -1364.61270574 Ry estimated scf accuracy < 0.00000414 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 4.0 total cpu time spent up to now is 436.8 secs total energy = -1364.61270528 Ry Harris-Foulkes estimate = -1364.61270556 Ry estimated scf accuracy < 0.00000060 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 455.6 secs total energy = -1364.61270540 Ry Harris-Foulkes estimate = -1364.61270541 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 3.6 total cpu time spent up to now is 478.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12499 PWs) bands (ev): -58.5361 -58.5361 -58.5353 -58.5353 -55.5715 -55.5715 -55.5715 -55.5715 -31.5298 -31.5298 -31.5160 -31.5160 -28.5601 -28.5601 -28.5599 -28.5599 -23.1826 -23.1826 -23.0993 -23.0993 -22.9565 -22.9565 -22.8897 -22.8897 -20.0571 -20.0571 -20.0563 -20.0563 -20.0497 -20.0497 -20.0464 -20.0464 -17.2005 -17.2005 -16.3296 -16.3296 -15.9686 -15.9686 -14.0281 -14.0281 -13.8441 -13.8441 -10.5250 -10.5250 -10.3441 -10.3441 -9.4884 -9.4884 -7.7330 -7.7330 -7.4496 -7.4496 -7.2238 -7.2238 -7.1138 -7.1138 -7.0890 -7.0890 -6.9940 -6.9940 -4.8565 -4.8565 -4.8482 -4.8482 -4.5203 -4.5203 -4.4294 -4.4294 -4.3456 -4.3456 -4.3374 -4.3374 -4.2550 -4.2550 -3.3875 -3.3875 -3.0226 -3.0226 -2.4879 -2.4879 -1.5141 -1.5141 -1.4996 -1.4996 -1.4424 -1.4424 -0.8215 -0.8215 -0.4162 -0.4162 0.3360 0.3360 0.3533 0.3533 1.0134 1.0134 1.1164 1.1164 1.5519 1.5519 1.5704 1.5704 2.8456 2.8456 3.0398 3.0398 3.0401 3.0401 4.6335 4.6335 4.8756 4.8756 5.2752 5.2752 5.7101 5.7101 5.7376 5.7376 5.7919 5.7919 5.8244 5.8244 5.9985 5.9985 5.9995 5.9995 6.0844 6.0844 6.1189 6.1189 6.1508 6.1508 6.4138 6.4138 6.8166 6.8166 6.8542 6.8542 6.9595 6.9595 7.1356 7.1356 7.9316 7.9316 7.9753 7.9753 8.1906 8.1906 8.3780 8.3780 8.4340 8.4340 8.4567 8.4567 8.5106 8.5106 8.6395 8.6395 8.8917 8.8917 8.9504 8.9504 8.9588 8.9588 9.0008 9.0008 9.0603 9.0603 9.0875 9.0875 9.3296 9.3296 9.3791 9.3791 9.4360 9.4360 9.5919 9.5919 9.6506 9.6506 10.7723 10.7723 10.7936 10.7936 10.8212 10.8212 10.8879 10.8879 10.9648 10.9648 11.0077 11.0077 11.3750 11.3750 11.3960 11.3960 11.5648 11.5648 12.7434 12.7434 13.4351 13.4351 13.6704 13.6704 14.0958 14.0958 14.1558 14.1558 14.7423 14.7423 15.2997 15.2997 15.4076 15.4076 15.4717 15.4717 15.6910 15.6910 15.9645 15.9645 16.0681 16.0681 16.3065 16.3065 16.5090 16.5090 16.5134 16.5134 16.6358 16.6358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629 ( 12517 PWs) bands (ev): -58.5361 -58.5361 -58.5354 -58.5354 -55.5716 -55.5716 -55.5715 -55.5715 -31.5298 -31.5298 -31.5160 -31.5160 -28.5602 -28.5602 -28.5599 -28.5599 -23.1827 -23.1827 -23.0993 -23.0993 -22.9565 -22.9565 -22.8897 -22.8897 -20.0572 -20.0572 -20.0563 -20.0563 -20.0494 -20.0494 -20.0468 -20.0468 -17.2005 -17.2005 -16.3296 -16.3296 -15.9686 -15.9686 -14.0281 -14.0281 -13.8440 -13.8440 -10.5250 -10.5250 -10.3441 -10.3441 -9.4884 -9.4884 -7.7300 -7.7300 -7.4529 -7.4529 -7.2238 -7.2238 -7.1143 -7.1143 -7.0890 -7.0890 -6.9940 -6.9940 -4.8649 -4.8649 -4.8386 -4.8386 -4.5101 -4.5101 -4.4434 -4.4434 -4.3439 -4.3439 -4.3328 -4.3328 -4.2568 -4.2568 -3.3877 -3.3877 -3.0223 -3.0223 -2.4889 -2.4889 -1.5165 -1.5165 -1.4997 -1.4997 -1.4424 -1.4424 -0.8182 -0.8182 -0.4193 -0.4193 0.3374 0.3374 0.3530 0.3530 1.0127 1.0127 1.1208 1.1208 1.5539 1.5539 1.5656 1.5656 2.8456 2.8456 3.0377 3.0377 3.0467 3.0467 4.6315 4.6315 4.8728 4.8728 5.3120 5.3120 5.7207 5.7207 5.7376 5.7376 5.7892 5.7892 5.8394 5.8394 5.9175 5.9175 6.0052 6.0052 6.0860 6.0860 6.1162 6.1162 6.1276 6.1276 6.4147 6.4147 6.8264 6.8264 6.9066 6.9066 6.9513 6.9513 7.1227 7.1227 7.9091 7.9091 7.9556 7.9556 8.0532 8.0532 8.4089 8.4089 8.4710 8.4710 8.5094 8.5094 8.6409 8.6409 8.6764 8.6764 8.7948 8.7948 8.8415 8.8415 9.0153 9.0153 9.0849 9.0849 9.1090 9.1090 9.1581 9.1581 9.2248 9.2248 9.3168 9.3168 9.4852 9.4852 9.5391 9.5391 9.6922 9.6922 10.7589 10.7589 10.7762 10.7762 10.7921 10.7921 10.9184 10.9184 10.9919 10.9919 11.0093 11.0093 11.3596 11.3596 11.3642 11.3642 11.5713 11.5713 12.7039 12.7039 13.4557 13.4557 13.6886 13.6886 14.0834 14.0834 14.1481 14.1481 14.7685 14.7685 15.3022 15.3022 15.4249 15.4249 15.4842 15.4842 15.6164 15.6164 16.0093 16.0093 16.1483 16.1483 16.2314 16.2314 16.3358 16.3358 16.6195 16.6195 16.6945 16.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 12527 PWs) bands (ev): -58.5360 -58.5360 -58.5354 -58.5354 -55.5715 -55.5715 -55.5715 -55.5715 -31.5287 -31.5287 -31.5172 -31.5172 -28.5602 -28.5602 -28.5599 -28.5599 -23.1771 -23.1771 -23.1087 -23.1087 -22.9495 -22.9495 -22.8949 -22.8949 -20.0575 -20.0575 -20.0566 -20.0566 -20.0496 -20.0496 -20.0465 -20.0465 -17.1630 -17.1630 -16.3287 -16.3287 -16.0066 -16.0066 -14.0107 -14.0107 -13.8579 -13.8579 -10.4962 -10.4962 -10.3372 -10.3372 -9.6148 -9.6148 -7.6344 -7.6344 -7.4406 -7.4406 -7.2356 -7.2356 -7.1536 -7.1536 -7.0815 -7.0815 -7.0473 -7.0473 -4.8877 -4.8877 -4.8106 -4.8106 -4.5625 -4.5625 -4.4307 -4.4307 -4.3866 -4.3866 -4.2737 -4.2737 -4.1573 -4.1573 -3.3866 -3.3866 -2.8156 -2.8156 -2.5707 -2.5707 -1.8127 -1.8127 -1.5652 -1.5652 -1.0451 -1.0451 -0.7446 -0.7446 -0.4074 -0.4074 0.2390 0.2390 0.3909 0.3909 1.1034 1.1034 1.1814 1.1814 1.5546 1.5546 1.6311 1.6311 2.8728 2.8728 3.0298 3.0298 3.1061 3.1061 4.3169 4.3169 4.6832 4.6832 5.2399 5.2399 5.3797 5.3797 5.6654 5.6654 5.7234 5.7234 5.8790 5.8790 5.9395 5.9395 6.1062 6.1062 6.1812 6.1812 6.3102 6.3102 6.4047 6.4047 6.5457 6.5457 6.7481 6.7481 6.7931 6.7931 6.8634 6.8634 7.0447 7.0447 7.7995 7.7995 7.9167 7.9167 7.9585 7.9585 8.2007 8.2007 8.2651 8.2651 8.3291 8.3291 8.4700 8.4700 8.5325 8.5325 8.7165 8.7165 8.9397 8.9397 8.9942 8.9942 9.0395 9.0395 9.1333 9.1333 9.1950 9.1950 9.2625 9.2625 9.4171 9.4171 9.5390 9.5390 9.5872 9.5872 9.7789 9.7789 10.5489 10.5489 10.6699 10.6699 10.7401 10.7401 10.7680 10.7680 10.8575 10.8575 10.9153 10.9153 11.4792 11.4792 11.7477 11.7477 11.9491 11.9491 12.5886 12.5886 13.3866 13.3866 13.6241 13.6241 14.3132 14.3132 14.3646 14.3646 15.0620 15.0620 15.4140 15.4140 15.5884 15.5884 15.6846 15.6846 15.8368 15.8368 16.1092 16.1092 16.2099 16.2099 16.3012 16.3012 16.4392 16.4392 16.5942 16.5942 16.6592 16.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1629 ( 12514 PWs) bands (ev): -58.5360 -58.5360 -58.5354 -58.5354 -55.5715 -55.5715 -55.5715 -55.5715 -31.5287 -31.5287 -31.5172 -31.5172 -28.5602 -28.5602 -28.5599 -28.5599 -23.1771 -23.1771 -23.1087 -23.1087 -22.9495 -22.9495 -22.8949 -22.8949 -20.0575 -20.0575 -20.0566 -20.0566 -20.0494 -20.0494 -20.0467 -20.0467 -17.1630 -17.1630 -16.3287 -16.3287 -16.0066 -16.0066 -14.0108 -14.0108 -13.8578 -13.8578 -10.4962 -10.4962 -10.3372 -10.3372 -9.6147 -9.6147 -7.6331 -7.6331 -7.4420 -7.4420 -7.2355 -7.2355 -7.1541 -7.1541 -7.0810 -7.0810 -7.0474 -7.0474 -4.8907 -4.8907 -4.8079 -4.8079 -4.5595 -4.5595 -4.4320 -4.4320 -4.3875 -4.3875 -4.2729 -4.2729 -4.1575 -4.1575 -3.3867 -3.3867 -2.8155 -2.8155 -2.5715 -2.5715 -1.8132 -1.8132 -1.5664 -1.5664 -1.0448 -1.0448 -0.7434 -0.7434 -0.4090 -0.4090 0.2401 0.2401 0.3908 0.3908 1.1046 1.1046 1.1829 1.1829 1.5537 1.5537 1.6310 1.6310 2.8723 2.8723 3.0298 3.0298 3.1097 3.1097 4.3157 4.3157 4.6813 4.6813 5.2433 5.2433 5.3758 5.3758 5.6569 5.6569 5.7337 5.7337 5.8654 5.8654 5.9662 5.9662 6.1015 6.1015 6.1449 6.1449 6.3073 6.3073 6.4270 6.4270 6.5597 6.5597 6.7514 6.7514 6.8049 6.8049 6.8626 6.8626 7.0286 7.0286 7.7422 7.7422 7.9045 7.9045 8.0321 8.0321 8.1785 8.1785 8.2166 8.2166 8.3199 8.3199 8.4475 8.4475 8.5811 8.5811 8.7401 8.7401 8.9226 8.9226 8.9717 8.9717 9.0811 9.0811 9.1487 9.1487 9.2570 9.2570 9.2872 9.2872 9.4237 9.4237 9.4891 9.4891 9.5724 9.5724 9.7699 9.7699 10.5507 10.5507 10.6722 10.6722 10.7378 10.7378 10.7659 10.7659 10.8521 10.8521 10.9180 10.9180 11.4820 11.4820 11.7341 11.7341 11.9374 11.9374 12.5720 12.5720 13.4016 13.4016 13.6391 13.6391 14.3035 14.3035 14.3567 14.3567 15.0846 15.0846 15.4293 15.4293 15.5663 15.5663 15.7112 15.7112 15.7987 15.7987 16.0967 16.0967 16.2149 16.2149 16.2759 16.2759 16.4311 16.4311 16.6325 16.6325 16.6992 16.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 12548 PWs) bands (ev): -58.5359 -58.5359 -58.5356 -58.5356 -55.5716 -55.5716 -55.5715 -55.5715 -31.5261 -31.5261 -31.5200 -31.5200 -28.5602 -28.5602 -28.5599 -28.5599 -23.1635 -23.1635 -23.1276 -23.1276 -22.9355 -22.9355 -22.9067 -22.9067 -20.0580 -20.0580 -20.0570 -20.0570 -20.0495 -20.0495 -20.0466 -20.0466 -17.1006 -17.1006 -16.3054 -16.3054 -16.0922 -16.0922 -13.9716 -13.9716 -13.8912 -13.8912 -10.4536 -10.4536 -10.2427 -10.2427 -9.8925 -9.8925 -7.5005 -7.5005 -7.4144 -7.4144 -7.2760 -7.2760 -7.1735 -7.1735 -7.1195 -7.1195 -7.0824 -7.0824 -4.9131 -4.9131 -4.7902 -4.7902 -4.5856 -4.5856 -4.4919 -4.4919 -4.4242 -4.4242 -4.2945 -4.2945 -3.8161 -3.8161 -3.3989 -3.3989 -2.8523 -2.8523 -2.3330 -2.3330 -1.9592 -1.9592 -1.6377 -1.6377 -0.6548 -0.6548 -0.6018 -0.6018 -0.4197 -0.4197 -0.0513 -0.0513 0.4019 0.4019 1.1847 1.1847 1.4041 1.4041 1.5577 1.5577 1.6944 1.6944 2.8599 2.8599 3.0059 3.0059 3.2115 3.2115 3.8811 3.8811 4.5834 4.5834 4.7534 4.7534 5.3368 5.3368 5.5927 5.5927 5.7278 5.7278 5.7964 5.7964 6.0512 6.0512 6.1141 6.1141 6.3526 6.3526 6.3868 6.3868 6.4850 6.4850 6.6343 6.6343 6.7903 6.7903 6.8436 6.8436 7.0044 7.0044 7.2196 7.2196 7.4598 7.4598 7.5785 7.5785 7.6037 7.6037 7.7333 7.7333 8.0520 8.0520 8.2048 8.2048 8.4161 8.4161 8.5014 8.5014 8.5597 8.5597 8.8626 8.8626 8.9575 8.9575 9.0221 9.0221 9.1191 9.1191 9.2329 9.2329 9.3872 9.3872 9.4851 9.4851 9.5132 9.5132 9.8119 9.8119 10.0179 10.0179 10.2800 10.2800 10.3374 10.3374 10.4595 10.4595 10.5804 10.5804 10.7264 10.7264 10.8443 10.8443 11.6034 11.6034 12.1396 12.1396 12.5497 12.5497 12.8502 12.8502 13.2613 13.2613 13.4934 13.4934 14.6194 14.6194 14.6966 14.6966 15.1969 15.1969 15.6691 15.6691 15.7864 15.7864 15.8785 15.8785 16.1004 16.1004 16.2242 16.2242 16.3827 16.3827 16.4977 16.4977 16.5754 16.5754 16.6541 16.6541 16.7445 16.7445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1629 ( 12547 PWs) bands (ev): -58.5359 -58.5359 -58.5356 -58.5356 -55.5716 -55.5716 -55.5715 -55.5715 -31.5261 -31.5261 -31.5200 -31.5200 -28.5602 -28.5602 -28.5599 -28.5599 -23.1635 -23.1635 -23.1276 -23.1276 -22.9355 -22.9355 -22.9067 -22.9067 -20.0580 -20.0580 -20.0570 -20.0570 -20.0493 -20.0493 -20.0468 -20.0468 -17.1006 -17.1006 -16.3054 -16.3054 -16.0922 -16.0922 -13.9716 -13.9716 -13.8911 -13.8911 -10.4536 -10.4536 -10.2427 -10.2427 -9.8925 -9.8925 -7.5010 -7.5010 -7.4149 -7.4149 -7.2760 -7.2760 -7.1733 -7.1733 -7.1192 -7.1192 -7.0815 -7.0815 -4.9162 -4.9162 -4.7885 -4.7885 -4.5845 -4.5845 -4.4917 -4.4917 -4.4223 -4.4223 -4.2952 -4.2952 -3.8170 -3.8170 -3.3990 -3.3990 -2.8531 -2.8531 -2.3333 -2.3333 -1.9593 -1.9593 -1.6381 -1.6381 -0.6542 -0.6542 -0.6026 -0.6026 -0.4175 -0.4175 -0.0517 -0.0517 0.4020 0.4020 1.1842 1.1842 1.4065 1.4065 1.5586 1.5586 1.6945 1.6945 2.8598 2.8598 3.0018 3.0018 3.2094 3.2094 3.8822 3.8822 4.5838 4.5838 4.7544 4.7544 5.3424 5.3424 5.5982 5.5982 5.7214 5.7214 5.7878 5.7878 6.0779 6.0779 6.1209 6.1209 6.3566 6.3566 6.3946 6.3946 6.4661 6.4661 6.5684 6.5684 6.8076 6.8076 6.8550 6.8550 7.0725 7.0725 7.2182 7.2182 7.4150 7.4150 7.5461 7.5461 7.6022 7.6022 7.7269 7.7269 8.0698 8.0698 8.2222 8.2222 8.3926 8.3926 8.4967 8.4967 8.5280 8.5280 8.9039 8.9039 8.9612 8.9612 9.0151 9.0151 9.0979 9.0979 9.2576 9.2576 9.4149 9.4149 9.4899 9.4899 9.5404 9.5404 9.7890 9.7890 10.0153 10.0153 10.2762 10.2762 10.3680 10.3680 10.4234 10.4234 10.5752 10.5752 10.7338 10.7338 10.8303 10.8303 11.6073 11.6073 12.1419 12.1419 12.5557 12.5557 12.8527 12.8527 13.2526 13.2526 13.4908 13.4908 14.6145 14.6145 14.6885 14.6885 15.2154 15.2154 15.6827 15.6827 15.7669 15.7669 15.9486 15.9486 16.1082 16.1082 16.1778 16.1778 16.3278 16.3278 16.4442 16.4442 16.5947 16.5947 16.7568 16.7568 16.8510 16.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 12542 PWs) bands (ev): -58.5359 -58.5359 -58.5355 -58.5355 -55.5715 -55.5715 -55.5715 -55.5715 -31.5267 -31.5267 -31.5193 -31.5193 -28.5602 -28.5602 -28.5599 -28.5599 -23.1670 -23.1670 -23.1231 -23.1231 -22.9388 -22.9388 -22.9037 -22.9037 -20.0579 -20.0579 -20.0569 -20.0569 -20.0495 -20.0495 -20.0465 -20.0465 -17.1136 -17.1136 -16.3088 -16.3088 -16.0758 -16.0758 -13.9813 -13.9813 -13.8826 -13.8826 -10.4494 -10.4494 -10.2942 -10.2942 -9.8175 -9.8175 -7.5364 -7.5364 -7.3967 -7.3967 -7.3061 -7.3061 -7.1691 -7.1691 -7.1213 -7.1213 -7.0425 -7.0425 -4.9035 -4.9035 -4.7869 -4.7869 -4.6123 -4.6123 -4.4566 -4.4566 -4.4253 -4.4253 -4.2862 -4.2862 -3.9048 -3.9048 -3.3741 -3.3741 -2.8171 -2.8171 -2.4431 -2.4431 -1.9058 -1.9058 -1.5907 -1.5907 -0.7956 -0.7956 -0.6314 -0.6314 -0.4124 -0.4124 0.0716 0.0716 0.3723 0.3723 1.1871 1.1871 1.3334 1.3334 1.5507 1.5507 1.6940 1.6940 2.8798 2.8798 3.0556 3.0556 3.1546 3.1546 3.9156 3.9156 4.5465 4.5465 4.8423 4.8423 5.3969 5.3969 5.5745 5.5745 5.7973 5.7973 5.8206 5.8206 6.1561 6.1561 6.1808 6.1808 6.2566 6.2566 6.4143 6.4143 6.4734 6.4734 6.5277 6.5277 6.6913 6.6913 6.8045 6.8045 6.9812 6.9812 7.1255 7.1255 7.4302 7.4302 7.5719 7.5719 7.8282 7.8282 7.9616 7.9616 8.0912 8.0912 8.1615 8.1615 8.3009 8.3009 8.5944 8.5944 8.6594 8.6594 8.8705 8.8705 8.9916 8.9916 9.0271 9.0271 9.0957 9.0957 9.2120 9.2120 9.3349 9.3349 9.5282 9.5282 9.5504 9.5504 9.7111 9.7111 9.9052 9.9052 10.2960 10.2960 10.4200 10.4200 10.5965 10.5965 10.6894 10.6894 10.7307 10.7307 10.7742 10.7742 11.7062 11.7062 11.9650 11.9650 12.4643 12.4643 12.6670 12.6670 13.3368 13.3368 13.5530 13.5530 14.5845 14.5845 14.6344 14.6344 15.2805 15.2805 15.5169 15.5169 15.8676 15.8676 15.9568 15.9568 16.0137 16.0137 16.1888 16.1888 16.2894 16.2894 16.4658 16.4658 16.5762 16.5762 16.6413 16.6413 16.7351 16.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1629 ( 12550 PWs) bands (ev): -58.5359 -58.5359 -58.5355 -58.5355 -55.5716 -55.5716 -55.5715 -55.5715 -31.5267 -31.5267 -31.5193 -31.5193 -28.5602 -28.5602 -28.5599 -28.5599 -23.1670 -23.1670 -23.1231 -23.1231 -22.9388 -22.9388 -22.9038 -22.9038 -20.0579 -20.0579 -20.0569 -20.0569 -20.0493 -20.0493 -20.0468 -20.0468 -17.1136 -17.1136 -16.3088 -16.3088 -16.0758 -16.0758 -13.9813 -13.9813 -13.8826 -13.8826 -10.4494 -10.4494 -10.2942 -10.2942 -9.8174 -9.8174 -7.5367 -7.5367 -7.3963 -7.3963 -7.3069 -7.3069 -7.1688 -7.1688 -7.1209 -7.1209 -7.0425 -7.0425 -4.9068 -4.9068 -4.7851 -4.7851 -4.6107 -4.6107 -4.4563 -4.4563 -4.4238 -4.4238 -4.2868 -4.2868 -3.9056 -3.9056 -3.3742 -3.3742 -2.8176 -2.8176 -2.4433 -2.4433 -1.9064 -1.9064 -1.5909 -1.5909 -0.7953 -0.7953 -0.6319 -0.6319 -0.4117 -0.4117 0.0720 0.0720 0.3723 0.3723 1.1871 1.1871 1.3326 1.3326 1.5531 1.5531 1.6941 1.6941 2.8804 2.8804 3.0551 3.0551 3.1534 3.1534 3.9173 3.9173 4.5457 4.5457 4.8447 4.8447 5.4108 5.4108 5.5665 5.5665 5.7850 5.7850 5.8053 5.8053 6.1461 6.1461 6.1879 6.1879 6.2478 6.2478 6.4298 6.4298 6.4801 6.4801 6.5268 6.5268 6.7025 6.7025 6.8368 6.8368 6.9550 6.9550 7.1376 7.1376 7.4504 7.4504 7.5240 7.5240 7.8501 7.8501 7.9585 7.9585 8.0898 8.0898 8.1221 8.1221 8.2911 8.2911 8.5990 8.5990 8.7002 8.7002 8.8375 8.8375 8.9872 8.9872 9.0116 9.0116 9.0755 9.0755 9.2743 9.2743 9.3225 9.3225 9.5326 9.5326 9.5707 9.5707 9.7100 9.7100 9.9207 9.9207 10.2943 10.2943 10.4244 10.4244 10.5687 10.5687 10.6831 10.6831 10.7385 10.7385 10.7789 10.7789 11.7196 11.7196 11.9400 11.9400 12.4679 12.4679 12.6685 12.6685 13.3417 13.3417 13.5569 13.5569 14.5766 14.5766 14.6298 14.6298 15.3240 15.3240 15.5273 15.5273 15.8513 15.8513 15.9440 15.9440 16.0306 16.0306 16.1319 16.1319 16.2648 16.2648 16.3915 16.3915 16.6367 16.6367 16.7226 16.7226 16.7797 16.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 12556 PWs) bands (ev): -58.5358 -58.5358 -58.5357 -58.5357 -55.5716 -55.5716 -55.5715 -55.5715 -31.5245 -31.5245 -31.5216 -31.5216 -28.5602 -28.5602 -28.5600 -28.5600 -23.1555 -23.1555 -23.1371 -23.1371 -22.9287 -22.9287 -22.9130 -22.9130 -20.0582 -20.0582 -20.0571 -20.0571 -20.0495 -20.0495 -20.0466 -20.0466 -17.0836 -17.0836 -16.2625 -16.2625 -16.1521 -16.1521 -13.9491 -13.9491 -13.9119 -13.9119 -10.4200 -10.4200 -10.1812 -10.1812 -10.0261 -10.0261 -7.5162 -7.5162 -7.3848 -7.3848 -7.2883 -7.2883 -7.2295 -7.2295 -7.1005 -7.1005 -7.0363 -7.0363 -4.9059 -4.9059 -4.7857 -4.7857 -4.6094 -4.6094 -4.5203 -4.5203 -4.4352 -4.4352 -4.2864 -4.2864 -3.7291 -3.7291 -3.3238 -3.3238 -3.0153 -3.0153 -2.2382 -2.2382 -1.9089 -1.9089 -1.5693 -1.5693 -0.5347 -0.5347 -0.5257 -0.5257 -0.4470 -0.4470 -0.2106 -0.2106 0.3132 0.3132 1.2479 1.2479 1.4333 1.4333 1.5701 1.5701 1.7003 1.7003 2.8803 2.8803 3.0548 3.0548 3.1738 3.1738 3.6884 3.6884 4.5882 4.5882 4.6097 4.6097 5.3213 5.3213 5.6167 5.6167 5.8580 5.8580 5.9646 5.9646 6.1027 6.1027 6.1393 6.1393 6.2391 6.2391 6.4171 6.4171 6.5254 6.5254 6.5807 6.5807 6.6200 6.6200 6.8938 6.8938 6.9136 6.9136 7.3367 7.3367 7.3861 7.3861 7.5031 7.5031 7.5950 7.5950 7.8085 7.8085 7.8738 7.8738 8.1020 8.1020 8.1349 8.1349 8.6304 8.6304 8.6888 8.6888 8.8154 8.8154 8.8602 8.8602 8.9664 8.9664 9.1260 9.1260 9.1964 9.1964 9.4025 9.4025 9.5269 9.5269 9.6246 9.6246 9.8050 9.8050 10.0128 10.0128 10.2652 10.2652 10.2933 10.2933 10.4051 10.4051 10.5791 10.5791 10.6290 10.6290 10.7220 10.7220 11.8088 11.8088 12.0730 12.0730 12.5962 12.5962 13.0910 13.0910 13.2962 13.2962 13.4321 13.4321 14.8758 14.8758 14.9652 14.9652 15.3120 15.3120 15.7010 15.7010 15.7960 15.7960 15.9552 15.9552 16.1528 16.1528 16.2250 16.2250 16.2888 16.2888 16.4323 16.4323 16.5013 16.5013 16.6594 16.6594 16.7717 16.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1629 ( 12554 PWs) bands (ev): -58.5358 -58.5358 -58.5357 -58.5357 -55.5716 -55.5716 -55.5715 -55.5715 -31.5245 -31.5245 -31.5216 -31.5216 -28.5602 -28.5602 -28.5599 -28.5599 -23.1555 -23.1555 -23.1371 -23.1371 -22.9287 -22.9287 -22.9130 -22.9130 -20.0581 -20.0581 -20.0571 -20.0571 -20.0493 -20.0493 -20.0468 -20.0468 -17.0836 -17.0836 -16.2625 -16.2625 -16.1521 -16.1521 -13.9491 -13.9491 -13.9119 -13.9119 -10.4200 -10.4200 -10.1812 -10.1812 -10.0261 -10.0261 -7.5181 -7.5181 -7.3841 -7.3841 -7.2874 -7.2874 -7.2280 -7.2280 -7.1011 -7.1011 -7.0367 -7.0367 -4.9103 -4.9103 -4.7854 -4.7854 -4.6077 -4.6077 -4.5180 -4.5180 -4.4328 -4.4328 -4.2873 -4.2873 -3.7302 -3.7302 -3.3241 -3.3241 -3.0157 -3.0157 -2.2385 -2.2385 -1.9090 -1.9090 -1.5693 -1.5693 -0.5401 -0.5401 -0.5222 -0.5222 -0.4439 -0.4439 -0.2112 -0.2112 0.3131 0.3131 1.2474 1.2474 1.4338 1.4338 1.5700 1.5700 1.7000 1.7000 2.8804 2.8804 3.0536 3.0536 3.1766 3.1766 3.6906 3.6906 4.5879 4.5879 4.6095 4.6095 5.3231 5.3231 5.6191 5.6191 5.8487 5.8487 5.9583 5.9583 6.0948 6.0948 6.1375 6.1375 6.2371 6.2371 6.4380 6.4380 6.5379 6.5379 6.5674 6.5674 6.6095 6.6095 6.8691 6.8691 7.0085 7.0085 7.3335 7.3335 7.3796 7.3796 7.4805 7.4805 7.5376 7.5376 7.8186 7.8186 7.8714 7.8714 8.0624 8.0624 8.1655 8.1655 8.6430 8.6430 8.6600 8.6600 8.8210 8.8210 8.8858 8.8858 8.9883 8.9883 9.0802 9.0802 9.2376 9.2376 9.4094 9.4094 9.5313 9.5313 9.6239 9.6239 9.8152 9.8152 9.9984 9.9984 10.2745 10.2745 10.3003 10.3003 10.3737 10.3737 10.5797 10.5797 10.6267 10.6267 10.7321 10.7321 11.8084 11.8084 12.0769 12.0769 12.5949 12.5949 13.0887 13.0887 13.2975 13.2975 13.4347 13.4347 14.8681 14.8681 14.9596 14.9596 15.3601 15.3601 15.6648 15.6648 15.7986 15.7986 15.9838 15.9838 16.1031 16.1031 16.1707 16.1707 16.3354 16.3354 16.4190 16.4190 16.4941 16.4941 16.6958 16.6958 16.8781 16.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1629 ( 12514 PWs) bands (ev): -58.5360 -58.5360 -58.5354 -58.5354 -55.5715 -55.5715 -55.5715 -55.5715 -31.5287 -31.5287 -31.5172 -31.5172 -28.5602 -28.5602 -28.5599 -28.5599 -23.1771 -23.1771 -23.1087 -23.1087 -22.9495 -22.9495 -22.8949 -22.8949 -20.0575 -20.0575 -20.0566 -20.0566 -20.0494 -20.0494 -20.0468 -20.0468 -17.1630 -17.1630 -16.3287 -16.3287 -16.0066 -16.0066 -14.0108 -14.0108 -13.8578 -13.8578 -10.4962 -10.4962 -10.3372 -10.3372 -9.6147 -9.6147 -7.6326 -7.6326 -7.4424 -7.4424 -7.2355 -7.2355 -7.1540 -7.1540 -7.0813 -7.0813 -7.0474 -7.0474 -4.8905 -4.8905 -4.8079 -4.8079 -4.5605 -4.5605 -4.4320 -4.4320 -4.3873 -4.3873 -4.2698 -4.2698 -4.1596 -4.1596 -3.3868 -3.3868 -2.8156 -2.8156 -2.5715 -2.5715 -1.8131 -1.8131 -1.5664 -1.5664 -1.0448 -1.0448 -0.7436 -0.7436 -0.4087 -0.4087 0.2400 0.2400 0.3908 0.3908 1.1033 1.1033 1.1832 1.1832 1.5534 1.5534 1.6318 1.6318 2.8725 2.8725 3.0307 3.0307 3.1104 3.1104 4.3162 4.3162 4.6812 4.6812 5.2435 5.2435 5.3982 5.3982 5.6336 5.6336 5.7301 5.7301 5.8717 5.8717 5.9273 5.9273 6.1107 6.1107 6.1484 6.1484 6.3113 6.3113 6.4364 6.4364 6.5503 6.5503 6.7348 6.7348 6.8335 6.8335 6.8753 6.8753 7.0327 7.0327 7.7695 7.7695 7.9142 7.9142 7.9958 7.9958 8.1701 8.1701 8.2225 8.2225 8.3071 8.3071 8.4741 8.4741 8.5141 8.5141 8.7751 8.7751 8.9608 8.9608 9.0046 9.0046 9.0778 9.0778 9.1246 9.1246 9.2024 9.2024 9.2591 9.2591 9.3986 9.3986 9.5248 9.5248 9.5989 9.5989 9.7871 9.7871 10.5494 10.5494 10.6598 10.6598 10.7454 10.7454 10.7678 10.7678 10.8506 10.8506 10.9213 10.9213 11.4720 11.4720 11.7332 11.7332 11.9490 11.9490 12.5665 12.5665 13.4094 13.4094 13.6378 13.6378 14.2988 14.2988 14.3551 14.3551 15.0837 15.0837 15.4305 15.4305 15.6115 15.6115 15.7130 15.7130 15.7555 15.7555 16.1270 16.1270 16.1887 16.1887 16.3204 16.3204 16.3573 16.3573 16.5994 16.5994 16.6840 16.6840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1629 ( 12547 PWs) bands (ev): -58.5359 -58.5359 -58.5356 -58.5356 -55.5716 -55.5716 -55.5715 -55.5715 -31.5261 -31.5261 -31.5200 -31.5200 -28.5602 -28.5602 -28.5599 -28.5599 -23.1635 -23.1635 -23.1276 -23.1276 -22.9355 -22.9355 -22.9067 -22.9067 -20.0580 -20.0580 -20.0570 -20.0570 -20.0493 -20.0493 -20.0468 -20.0468 -17.1006 -17.1006 -16.3054 -16.3054 -16.0922 -16.0922 -13.9716 -13.9716 -13.8911 -13.8911 -10.4536 -10.4536 -10.2427 -10.2427 -9.8925 -9.8925 -7.5014 -7.5014 -7.4142 -7.4142 -7.2753 -7.2753 -7.1735 -7.1735 -7.1193 -7.1193 -7.0823 -7.0823 -4.9164 -4.9164 -4.7889 -4.7889 -4.5854 -4.5854 -4.4908 -4.4908 -4.4221 -4.4221 -4.2941 -4.2941 -3.8171 -3.8171 -3.3993 -3.3993 -2.8527 -2.8527 -2.3334 -2.3334 -1.9594 -1.9594 -1.6382 -1.6382 -0.6539 -0.6539 -0.6031 -0.6031 -0.4183 -0.4183 -0.0511 -0.0511 0.4019 0.4019 1.1824 1.1824 1.4047 1.4047 1.5603 1.5603 1.6955 1.6955 2.8596 2.8596 3.0042 3.0042 3.2122 3.2122 3.8826 3.8826 4.5827 4.5827 4.7550 4.7550 5.3441 5.3441 5.5837 5.5837 5.7005 5.7005 5.7909 5.7909 6.0819 6.0819 6.1225 6.1225 6.3417 6.3417 6.3945 6.3945 6.4795 6.4795 6.6377 6.6377 6.7791 6.7791 6.8248 6.8248 7.0780 7.0780 7.2263 7.2263 7.4805 7.4805 7.5138 7.5138 7.6098 7.6098 7.7173 7.7173 8.0273 8.0273 8.2132 8.2132 8.3996 8.3996 8.4782 8.4782 8.5690 8.5690 8.8538 8.8538 8.9627 8.9627 9.0177 9.0177 9.1285 9.1285 9.2661 9.2661 9.4124 9.4124 9.4513 9.4513 9.5466 9.5466 9.8223 9.8223 10.0346 10.0346 10.2757 10.2757 10.3306 10.3306 10.4413 10.4413 10.5767 10.5767 10.7285 10.7285 10.8338 10.8338 11.6104 11.6104 12.1339 12.1339 12.5486 12.5486 12.8552 12.8552 13.2667 13.2667 13.4943 13.4943 14.6059 14.6059 14.6880 14.6880 15.2440 15.2440 15.6018 15.6018 15.8128 15.8128 15.9456 15.9456 16.0802 16.0802 16.1794 16.1794 16.3546 16.3546 16.4177 16.4177 16.5937 16.5937 16.6963 16.6963 16.8582 16.8582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1839 ev ! total energy = -1364.61270541 Ry Harris-Foulkes estimate = -1364.61270542 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -430.68544737 Ry hartree contribution = 327.96748947 Ry xc contribution = -378.99154397 Ry ewald contribution = -882.90320353 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 19 iterations Writing output data file Ba5Ta4O15.save init_run : 11.18s CPU 7.18s WALL ( 1 calls) electrons : 590.88s CPU 469.23s WALL ( 1 calls) Called by init_run: wfcinit : 8.86s CPU 5.75s WALL ( 1 calls) potinit : 0.37s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 477.82s CPU 407.48s WALL ( 19 calls) sum_band : 96.48s CPU 51.53s WALL ( 19 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.38s CPU 0.19s WALL ( 20 calls) newd : 16.16s CPU 9.87s WALL ( 20 calls) mix_rho : 0.37s CPU 0.19s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.65s CPU 0.86s WALL ( 468 calls) cegterg : 457.64s CPU 396.86s WALL ( 228 calls) Called by sum_band: sum_band:bec : 11.20s CPU 5.67s WALL ( 228 calls) addusdens : 8.77s CPU 5.86s WALL ( 19 calls) Called by *egterg: h_psi : 222.62s CPU 160.23s WALL ( 1397 calls) s_psi : 27.26s CPU 27.15s WALL ( 1397 calls) g_psi : 0.46s CPU 0.42s WALL ( 1157 calls) cdiaghg : 150.23s CPU 152.26s WALL ( 1385 calls) cegterg:over : 22.11s CPU 22.02s WALL ( 1157 calls) cegterg:upda : 17.39s CPU 17.56s WALL ( 1157 calls) cegterg:last : 7.93s CPU 7.97s WALL ( 240 calls) cdiaghg:chol : 10.12s CPU 10.28s WALL ( 1385 calls) cdiaghg:inve : 7.58s CPU 7.83s WALL ( 1385 calls) cdiaghg:para : 15.22s CPU 15.33s WALL ( 2770 calls) Called by h_psi: h_psi:vloc : 157.88s CPU 106.24s WALL ( 1397 calls) h_psi:vnl : 62.95s CPU 52.69s WALL ( 1397 calls) add_vuspsi : 29.15s CPU 25.60s WALL ( 1397 calls) General routines calbec : 58.23s CPU 39.54s WALL ( 1625 calls) fft : 1.42s CPU 0.73s WALL ( 604 calls) ffts : 0.30s CPU 0.15s WALL ( 156 calls) fftw : 189.04s CPU 119.95s WALL ( 668444 calls) interpolate : 0.45s CPU 0.24s WALL ( 156 calls) Parallel routines fft_scatter : 84.30s CPU 57.02s WALL ( 669204 calls) PWSCF : 10m 9.64s CPU 8m 6.98s WALL This run was terminated on: 0:31: 4 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=