Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23: 0 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 43 12 6298 2773 404 Max 75 44 13 6307 2789 410 Sum 2677 1555 433 226831 100183 14667 bravais-lattice index = 14 lattice parameter (alat) = 10.9415 a.u. unit-cell volume = 2302.0891 (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)= 10.941513 celldm(2)= 1.000000 celldm(3)= 2.029361 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 2.029361 ) 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 0.492766 ) 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 0.1642553), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1642553), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1642553), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1642553), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1642553), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1642553), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1642553), 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: 226831 G-vectors FFT dimensions: ( 64, 64, 128) Smooth grid: 100183 G-vectors FFT dimensions: ( 48, 48, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.51 Mb ( 714, 230) NL pseudopotentials 2.84 Mb ( 357, 521) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6300) G-vector shells 0.02 Mb ( 2895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.02 Mb ( 714, 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 = 6.2 total cpu time spent up to now is 32.6 secs total energy = -1358.63691031 Ry Harris-Foulkes estimate = -1367.49639652 Ry estimated scf accuracy < 11.17374655 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-03, avg # of iterations = 5.0 total cpu time spent up to now is 73.2 secs total energy = -1333.90347980 Ry Harris-Foulkes estimate = -1386.25498655 Ry estimated scf accuracy < 318.02040458 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-03, avg # of iterations = 6.0 total cpu time spent up to now is 111.4 secs total energy = -1348.78554423 Ry Harris-Foulkes estimate = -1376.60908430 Ry estimated scf accuracy < 250.54016600 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-03, avg # of iterations = 5.2 total cpu time spent up to now is 146.9 secs total energy = -1365.60885293 Ry Harris-Foulkes estimate = -1366.38589764 Ry estimated scf accuracy < 3.36017003 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 1.1 total cpu time spent up to now is 161.0 secs total energy = -1365.60189488 Ry Harris-Foulkes estimate = -1365.76149243 Ry estimated scf accuracy < 1.48599123 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 2.7 total cpu time spent up to now is 177.2 secs total energy = -1365.49676863 Ry Harris-Foulkes estimate = -1365.66588056 Ry estimated scf accuracy < 1.04108903 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 3.7 total cpu time spent up to now is 195.3 secs total energy = -1365.54441714 Ry Harris-Foulkes estimate = -1365.58246181 Ry estimated scf accuracy < 0.34728859 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 7.6 total cpu time spent up to now is 224.2 secs total energy = -1365.57323717 Ry Harris-Foulkes estimate = -1365.58733001 Ry estimated scf accuracy < 0.18434012 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-05, avg # of iterations = 1.2 total cpu time spent up to now is 238.6 secs total energy = -1365.55434376 Ry Harris-Foulkes estimate = -1365.57705509 Ry estimated scf accuracy < 0.12365976 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-05, avg # of iterations = 6.8 total cpu time spent up to now is 260.4 secs total energy = -1365.55845688 Ry Harris-Foulkes estimate = -1365.56166867 Ry estimated scf accuracy < 0.03854742 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 6.6 total cpu time spent up to now is 283.3 secs total energy = -1365.55760948 Ry Harris-Foulkes estimate = -1365.56128047 Ry estimated scf accuracy < 0.02661862 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 8.1 total cpu time spent up to now is 306.9 secs total energy = -1365.55289542 Ry Harris-Foulkes estimate = -1365.55837121 Ry estimated scf accuracy < 0.01432308 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-06, avg # of iterations = 8.1 total cpu time spent up to now is 339.6 secs total energy = -1365.55550094 Ry Harris-Foulkes estimate = -1365.55610076 Ry estimated scf accuracy < 0.00219991 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 356.1 secs total energy = -1365.55531551 Ry Harris-Foulkes estimate = -1365.55572168 Ry estimated scf accuracy < 0.00063705 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 382.6 secs total energy = -1365.55547379 Ry Harris-Foulkes estimate = -1365.55608039 Ry estimated scf accuracy < 0.00196407 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 4.6 total cpu time spent up to now is 405.1 secs total energy = -1365.55568240 Ry Harris-Foulkes estimate = -1365.55570646 Ry estimated scf accuracy < 0.00007006 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 5.0 total cpu time spent up to now is 428.8 secs total energy = -1365.55571489 Ry Harris-Foulkes estimate = -1365.55571977 Ry estimated scf accuracy < 0.00001664 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-09, avg # of iterations = 3.1 total cpu time spent up to now is 446.9 secs total energy = -1365.55571539 Ry Harris-Foulkes estimate = -1365.55571643 Ry estimated scf accuracy < 0.00000268 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 470.1 secs total energy = -1365.55571660 Ry Harris-Foulkes estimate = -1365.55571676 Ry estimated scf accuracy < 0.00000069 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.8 total cpu time spent up to now is 486.3 secs total energy = -1365.55571658 Ry Harris-Foulkes estimate = -1365.55571665 Ry estimated scf accuracy < 0.00000023 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 507.6 secs total energy = -1365.55571665 Ry Harris-Foulkes estimate = -1365.55571665 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 3.2 total cpu time spent up to now is 524.9 secs total energy = -1365.55571664 Ry Harris-Foulkes estimate = -1365.55571665 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-12, avg # of iterations = 3.0 total cpu time spent up to now is 542.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12451 PWs) bands (ev): -58.5057 -58.5057 -58.5051 -58.5051 -56.4151 -56.4151 -56.4151 -56.4151 -31.3727 -31.3727 -31.3636 -31.3636 -29.3099 -29.3099 -29.3096 -29.3096 -22.7308 -22.7308 -22.7291 -22.7291 -22.6871 -22.6871 -22.6868 -22.6868 -20.6941 -20.6941 -20.6910 -20.6910 -20.6824 -20.6824 -20.6816 -20.6816 -15.9843 -15.9843 -15.0650 -15.0650 -15.0607 -15.0607 -13.7585 -13.7585 -13.5698 -13.5698 -8.2304 -8.2304 -7.7514 -7.7514 -7.6909 -7.6909 -7.4856 -7.4856 -7.1839 -7.1839 -7.0647 -7.0647 -6.9613 -6.9613 -6.9150 -6.9150 -6.8160 -6.8160 -5.1042 -5.1042 -5.0023 -5.0023 -4.7441 -4.7441 -4.6299 -4.6299 -4.5960 -4.5960 -4.4724 -4.4724 -2.7808 -2.7808 -1.8601 -1.8601 -1.7912 -1.7912 -1.0722 -1.0722 -0.8038 -0.8038 -0.5876 -0.5876 -0.1992 -0.1992 -0.1042 -0.1042 -0.0832 -0.0832 0.1639 0.1639 0.3117 0.3117 1.2047 1.2047 1.3111 1.3111 1.7584 1.7584 1.7610 1.7610 4.0185 4.0185 4.4580 4.4580 4.5143 4.5143 5.2157 5.2157 5.5109 5.5109 5.7152 5.7152 5.8453 5.8453 5.8485 5.8485 6.0965 6.0965 6.1206 6.1206 6.4030 6.4030 6.5738 6.5738 6.6618 6.6618 6.7056 6.7056 6.7759 6.7759 7.3399 7.3399 7.3718 7.3718 7.4054 7.4054 7.7017 7.7017 7.9702 7.9702 8.0457 8.0457 8.2414 8.2414 8.3747 8.3747 8.4253 8.4253 8.4805 8.4805 8.4909 8.4909 8.5909 8.5909 8.6923 8.6923 8.9585 8.9585 9.0256 9.0256 9.0328 9.0328 9.0531 9.0531 9.2390 9.2390 9.2931 9.2931 9.3122 9.3122 9.3293 9.3293 9.3738 9.3738 9.5249 9.5249 10.0499 10.0499 10.6079 10.6079 10.7193 10.7193 10.7884 10.7884 10.8213 10.8213 10.8523 10.8523 11.0387 11.0387 11.8701 11.8701 11.9918 11.9918 12.2616 12.2616 13.3729 13.3729 13.4068 13.4068 13.7837 13.7837 14.8235 14.8235 14.8408 14.8408 14.8973 14.8973 14.9187 14.9187 15.2188 15.2188 15.3440 15.3440 15.3737 15.3737 15.7201 15.7201 15.7815 15.7815 15.8596 15.8596 15.8801 15.8801 16.1924 16.1924 16.3752 16.3753 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 0.1643 ( 12540 PWs) bands (ev): -58.5057 -58.5057 -58.5052 -58.5052 -56.4151 -56.4151 -56.4151 -56.4151 -31.3727 -31.3727 -31.3637 -31.3637 -29.3099 -29.3099 -29.3096 -29.3096 -22.7309 -22.7309 -22.7291 -22.7291 -22.6872 -22.6872 -22.6868 -22.6868 -20.6941 -20.6941 -20.6912 -20.6912 -20.6824 -20.6824 -20.6816 -20.6816 -15.9843 -15.9843 -15.0643 -15.0643 -15.0613 -15.0613 -13.7586 -13.7586 -13.5698 -13.5698 -8.2307 -8.2307 -7.7515 -7.7515 -7.6910 -7.6910 -7.4800 -7.4800 -7.1887 -7.1887 -7.0647 -7.0647 -6.9612 -6.9612 -6.9172 -6.9172 -6.8161 -6.8161 -5.1167 -5.1167 -4.9875 -4.9875 -4.7399 -4.7399 -4.6287 -4.6287 -4.5985 -4.5985 -4.4738 -4.4738 -2.7823 -2.7823 -1.8602 -1.8602 -1.7923 -1.7923 -1.0709 -1.0709 -0.8279 -0.8279 -0.5681 -0.5681 -0.1943 -0.1943 -0.1026 -0.1026 -0.0869 -0.0869 0.1310 0.1310 0.3490 0.3490 1.2047 1.2047 1.3166 1.3166 1.7502 1.7502 1.7621 1.7621 4.0116 4.0116 4.4551 4.4551 4.5100 4.5100 5.2839 5.2839 5.5316 5.5316 5.7393 5.7393 5.8316 5.8316 5.8697 5.8697 6.0955 6.0955 6.1095 6.1095 6.2470 6.2470 6.5071 6.5071 6.6696 6.6696 6.6902 6.6902 6.7866 6.7866 7.3528 7.3528 7.3918 7.3918 7.4654 7.4654 7.7019 7.7019 7.9688 7.9688 8.0413 8.0413 8.2377 8.2377 8.3544 8.3544 8.4142 8.4142 8.4878 8.4878 8.6427 8.6427 8.6960 8.6960 8.7073 8.7073 8.8218 8.8218 8.9073 8.9073 8.9186 8.9186 9.1368 9.1368 9.1692 9.1692 9.2148 9.2148 9.3949 9.3949 9.4799 9.4799 9.5098 9.5098 9.5870 9.5870 9.8666 9.8666 10.6064 10.6064 10.7500 10.7500 10.7907 10.7907 10.7970 10.7970 10.8336 10.8336 11.0398 11.0398 11.8825 11.8825 11.9474 11.9474 12.2407 12.2407 13.3944 13.3944 13.4007 13.4007 13.7678 13.7678 14.7758 14.7758 14.7951 14.7951 14.9621 14.9621 14.9867 14.9867 15.2323 15.2323 15.2686 15.2686 15.2940 15.2940 15.6399 15.6399 15.7953 15.7953 16.0068 16.0068 16.0527 16.0527 16.3385 16.3385 16.4100 16.4100 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 ( 12487 PWs) bands (ev): -58.5057 -58.5057 -58.5052 -58.5052 -56.4151 -56.4151 -56.4151 -56.4151 -31.3719 -31.3719 -31.3644 -31.3644 -29.3099 -29.3099 -29.3096 -29.3096 -22.7309 -22.7309 -22.7267 -22.7267 -22.6905 -22.6905 -22.6863 -22.6863 -20.6942 -20.6942 -20.6911 -20.6911 -20.6828 -20.6828 -20.6819 -20.6819 -15.9786 -15.9786 -15.0613 -15.0613 -15.0567 -15.0567 -13.7407 -13.7407 -13.5838 -13.5838 -8.2401 -8.2401 -7.8524 -7.8524 -7.7186 -7.7186 -7.3678 -7.3678 -7.2288 -7.2288 -7.0681 -7.0681 -7.0088 -7.0088 -6.9109 -6.9109 -6.8653 -6.8653 -5.1204 -5.1204 -4.9887 -4.9887 -4.7951 -4.7951 -4.6851 -4.6851 -4.5719 -4.5719 -4.4766 -4.4766 -2.7054 -2.7054 -1.7972 -1.7972 -1.7311 -1.7311 -0.9384 -0.9384 -0.7421 -0.7421 -0.5035 -0.5035 -0.1804 -0.1804 -0.0077 -0.0077 0.0314 0.0314 0.1964 0.1964 0.3416 0.3416 1.3109 1.3109 1.3809 1.3809 1.7465 1.7465 1.8322 1.8322 4.0965 4.0965 4.3458 4.3458 4.4850 4.4850 5.3678 5.3678 5.5377 5.5377 5.6020 5.6020 5.7247 5.7247 5.7806 5.7806 5.9768 5.9768 6.0885 6.0885 6.3776 6.3776 6.5396 6.5396 6.6002 6.6002 6.6629 6.6629 6.7019 6.7019 7.1942 7.1942 7.3166 7.3166 7.4488 7.4488 7.4986 7.4986 7.6094 7.6094 7.9196 7.9196 8.0715 8.0715 8.1595 8.1595 8.2097 8.2097 8.3285 8.3285 8.4228 8.4228 8.5010 8.5010 8.6217 8.6217 8.7699 8.7699 8.9314 8.9314 9.0365 9.0365 9.1076 9.1076 9.1496 9.1496 9.2576 9.2576 9.3190 9.3190 9.4532 9.4532 9.5029 9.5029 9.5889 9.5889 10.0168 10.0168 10.3442 10.3442 10.5594 10.5594 10.6914 10.6914 10.7198 10.7198 10.8146 10.8146 10.8723 10.8723 12.0403 12.0403 12.3093 12.3093 12.5885 12.5885 13.4116 13.4116 13.5326 13.5326 13.8658 13.8658 14.9674 14.9674 15.0710 15.0710 15.1385 15.1385 15.1600 15.1600 15.1953 15.1953 15.2933 15.2933 15.4090 15.4090 15.6112 15.6112 16.0996 16.0996 16.2687 16.2687 16.3247 16.3247 16.5070 16.5070 16.5436 16.5436 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 0.1643 ( 12504 PWs) bands (ev): -58.5057 -58.5057 -58.5052 -58.5052 -56.4151 -56.4151 -56.4151 -56.4151 -31.3719 -31.3719 -31.3644 -31.3644 -29.3099 -29.3099 -29.3096 -29.3096 -22.7308 -22.7308 -22.7268 -22.7268 -22.6905 -22.6905 -22.6864 -22.6864 -20.6941 -20.6941 -20.6913 -20.6913 -20.6828 -20.6828 -20.6819 -20.6819 -15.9786 -15.9786 -15.0607 -15.0607 -15.0573 -15.0573 -13.7407 -13.7407 -13.5838 -13.5838 -8.2398 -8.2398 -7.8517 -7.8517 -7.7186 -7.7186 -7.3677 -7.3677 -7.2302 -7.2302 -7.0678 -7.0678 -7.0095 -7.0095 -6.9109 -6.9109 -6.8654 -6.8654 -5.1271 -5.1271 -4.9821 -4.9821 -4.7935 -4.7935 -4.6843 -4.6843 -4.5718 -4.5718 -4.4763 -4.4763 -2.7067 -2.7067 -1.7982 -1.7982 -1.7309 -1.7309 -0.9375 -0.9375 -0.7581 -0.7581 -0.4911 -0.4911 -0.1769 -0.1769 0.0005 0.0005 0.0200 0.0200 0.1726 0.1726 0.3690 0.3690 1.3133 1.3133 1.3855 1.3855 1.7405 1.7405 1.8320 1.8320 4.0982 4.0982 4.3571 4.3571 4.4849 4.4849 5.3678 5.3678 5.5129 5.5129 5.5937 5.5937 5.7093 5.7093 5.7854 5.7854 5.9933 5.9933 6.1289 6.1289 6.3728 6.3728 6.5266 6.5266 6.6003 6.6003 6.6601 6.6601 6.6793 6.6793 7.2155 7.2155 7.3258 7.3258 7.4239 7.4239 7.4862 7.4862 7.5854 7.5854 7.8865 7.8865 8.0074 8.0074 8.1557 8.1557 8.3288 8.3288 8.3643 8.3643 8.4270 8.4270 8.5416 8.5416 8.5948 8.5948 8.7350 8.7350 8.9764 8.9764 8.9909 8.9909 9.1276 9.1276 9.1506 9.1506 9.2800 9.2800 9.3437 9.3437 9.4294 9.4294 9.5068 9.5068 9.6221 9.6221 9.9399 9.9399 10.3489 10.3489 10.5622 10.5622 10.7020 10.7020 10.7298 10.7298 10.8082 10.8082 10.8737 10.8737 12.0430 12.0430 12.2886 12.2886 12.5676 12.5676 13.4140 13.4140 13.5400 13.5400 13.8659 13.8659 14.9498 14.9498 15.0462 15.0462 15.1158 15.1158 15.1825 15.1825 15.2257 15.2257 15.2772 15.2772 15.4476 15.4476 15.6079 15.6079 16.0349 16.0349 16.2431 16.2431 16.3207 16.3207 16.5071 16.5071 16.6118 16.6118 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 ( 12518 PWs) bands (ev): -58.5056 -58.5056 -58.5053 -58.5053 -56.4151 -56.4151 -56.4151 -56.4151 -31.3702 -31.3702 -31.3662 -31.3662 -29.3100 -29.3100 -29.3096 -29.3096 -22.7319 -22.7319 -22.7199 -22.7199 -22.6980 -22.6980 -22.6855 -22.6855 -20.6942 -20.6942 -20.6913 -20.6913 -20.6834 -20.6834 -20.6824 -20.6824 -15.9695 -15.9695 -15.0548 -15.0548 -15.0507 -15.0507 -13.7003 -13.7003 -13.6178 -13.6178 -8.2598 -8.2598 -7.9454 -7.9454 -7.7203 -7.7203 -7.3743 -7.3743 -7.2612 -7.2612 -7.0853 -7.0853 -7.0208 -7.0208 -6.9556 -6.9556 -6.8935 -6.8935 -5.1423 -5.1423 -5.0081 -5.0081 -4.8109 -4.8109 -4.7533 -4.7533 -4.5678 -4.5678 -4.4913 -4.4913 -2.5903 -2.5903 -1.6928 -1.6928 -1.6433 -1.6433 -0.7553 -0.7553 -0.5897 -0.5897 -0.3439 -0.3439 -0.1749 -0.1749 0.1144 0.1144 0.1975 0.1975 0.3301 0.3301 0.4055 0.4055 1.4167 1.4167 1.6400 1.6400 1.7274 1.7274 1.8960 1.8960 4.1200 4.1200 4.3332 4.3332 4.4769 4.4769 5.0552 5.0552 5.3291 5.3291 5.5890 5.5890 5.7696 5.7696 5.8495 5.8495 5.9838 5.9838 6.1018 6.1018 6.2289 6.2289 6.3641 6.3641 6.4346 6.4346 6.4615 6.4615 6.6688 6.6688 6.8937 6.8937 7.0687 7.0687 7.1906 7.1906 7.4723 7.4723 7.5455 7.5455 7.6291 7.6291 7.7695 7.7695 7.8920 7.8920 7.9234 7.9234 8.0410 8.0410 8.2727 8.2727 8.4078 8.4078 8.5540 8.5540 8.6000 8.6000 8.8761 8.8761 9.0375 9.0375 9.0766 9.0766 9.1425 9.1425 9.2014 9.2014 9.3791 9.3791 9.5012 9.5012 9.6160 9.6160 9.6716 9.6716 10.0533 10.0533 10.1212 10.1212 10.3017 10.3017 10.4284 10.4284 10.4546 10.4546 10.7089 10.7089 10.8072 10.8072 12.1642 12.1642 12.9871 12.9871 13.2194 13.2194 13.4544 13.4544 13.5154 13.5154 13.8326 13.8326 14.9937 14.9937 15.0733 15.0733 15.1714 15.1714 15.2596 15.2596 15.4629 15.4629 15.5698 15.5698 15.9156 15.9156 16.0249 16.0249 16.1777 16.1777 16.3295 16.3295 16.7822 16.7822 16.9888 16.9888 17.0629 17.0630 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 0.1643 ( 12541 PWs) bands (ev): -58.5056 -58.5056 -58.5053 -58.5053 -56.4151 -56.4151 -56.4151 -56.4151 -31.3702 -31.3702 -31.3662 -31.3662 -29.3100 -29.3100 -29.3097 -29.3097 -22.7319 -22.7319 -22.7200 -22.7200 -22.6980 -22.6980 -22.6855 -22.6855 -20.6941 -20.6941 -20.6914 -20.6914 -20.6834 -20.6834 -20.6825 -20.6825 -15.9695 -15.9695 -15.0545 -15.0545 -15.0510 -15.0510 -13.7003 -13.7003 -13.6178 -13.6178 -8.2589 -8.2589 -7.9457 -7.9457 -7.7203 -7.7203 -7.3726 -7.3726 -7.2658 -7.2658 -7.0854 -7.0854 -7.0210 -7.0210 -6.9560 -6.9560 -6.8909 -6.8909 -5.1453 -5.1453 -5.0064 -5.0064 -4.8102 -4.8102 -4.7529 -4.7529 -4.5664 -4.5664 -4.4917 -4.4917 -2.5908 -2.5908 -1.6951 -1.6951 -1.6413 -1.6413 -0.7554 -0.7554 -0.5903 -0.5903 -0.3481 -0.3481 -0.1728 -0.1728 0.1137 0.1137 0.1963 0.1963 0.3261 0.3261 0.4126 0.4126 1.4185 1.4185 1.6411 1.6411 1.7275 1.7275 1.8962 1.8962 4.1178 4.1178 4.3333 4.3333 4.4818 4.4818 5.0446 5.0446 5.3313 5.3313 5.5981 5.5981 5.7599 5.7599 5.8261 5.8261 5.9896 5.9896 6.1104 6.1104 6.2735 6.2735 6.3561 6.3561 6.4287 6.4287 6.4546 6.4546 6.6827 6.6827 6.9620 6.9620 7.0974 7.0974 7.2099 7.2099 7.3606 7.3606 7.4791 7.4791 7.6148 7.6148 7.7403 7.7403 7.8745 7.8745 7.9231 7.9231 8.0125 8.0125 8.3348 8.3348 8.4327 8.4327 8.5271 8.5271 8.5857 8.5857 8.9656 8.9656 9.0444 9.0444 9.0933 9.0933 9.1217 9.1217 9.1880 9.1880 9.3954 9.3954 9.4765 9.4765 9.6585 9.6585 9.6943 9.6943 10.0371 10.0371 10.1142 10.1142 10.2836 10.2836 10.4258 10.4258 10.4527 10.4527 10.7123 10.7123 10.7952 10.7952 12.1798 12.1798 12.9818 12.9818 13.2150 13.2150 13.4457 13.4457 13.5192 13.5192 13.8316 13.8316 14.9718 14.9718 15.0640 15.0640 15.1955 15.1955 15.2457 15.2457 15.5066 15.5066 15.5608 15.5608 15.9222 15.9222 16.0062 16.0062 16.1599 16.1599 16.3780 16.3780 16.8287 16.8287 16.8894 16.8894 17.0350 17.0350 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): -58.5056 -58.5056 -58.5053 -58.5053 -56.4151 -56.4151 -56.4151 -56.4151 -31.3707 -31.3707 -31.3658 -31.3658 -29.3100 -29.3100 -29.3097 -29.3097 -22.7321 -22.7321 -22.7210 -22.7210 -22.6968 -22.6968 -22.6853 -22.6853 -20.6942 -20.6942 -20.6913 -20.6913 -20.6833 -20.6833 -20.6823 -20.6823 -15.9713 -15.9713 -15.0559 -15.0559 -15.0520 -15.0520 -13.7103 -13.7103 -13.6090 -13.6090 -8.2345 -8.2345 -7.9673 -7.9673 -7.7208 -7.7208 -7.3349 -7.3349 -7.2229 -7.2229 -7.1620 -7.1620 -7.0002 -7.0002 -6.9415 -6.9415 -6.8851 -6.8851 -5.1268 -5.1268 -4.9941 -4.9941 -4.8748 -4.8748 -4.6870 -4.6870 -4.5668 -4.5668 -4.4972 -4.4972 -2.6108 -2.6108 -1.7110 -1.7110 -1.6582 -1.6582 -0.7725 -0.7725 -0.6435 -0.6435 -0.3790 -0.3790 -0.1699 -0.1699 0.1178 0.1178 0.1684 0.1684 0.2752 0.2752 0.3809 0.3809 1.4143 1.4143 1.5555 1.5555 1.7347 1.7347 1.8900 1.8900 4.1839 4.1839 4.2901 4.2901 4.4362 4.4362 5.2751 5.2751 5.4385 5.4385 5.5467 5.5467 5.6006 5.6006 5.6921 5.6921 6.0850 6.0850 6.1888 6.1888 6.2394 6.2394 6.3766 6.3766 6.4380 6.4380 6.5466 6.5466 6.6729 6.6729 6.9950 6.9950 7.2432 7.2432 7.2804 7.2804 7.3369 7.3369 7.5402 7.5402 7.6452 7.6452 7.7703 7.7703 7.9063 7.9063 8.0197 8.0197 8.0587 8.0587 8.3111 8.3111 8.4185 8.4185 8.5508 8.5508 8.7149 8.7149 8.8486 8.8486 9.0413 9.0413 9.0825 9.0825 9.1703 9.1703 9.2751 9.2751 9.3614 9.3614 9.4480 9.4480 9.5913 9.5913 9.6305 9.6305 10.0310 10.0310 10.0491 10.0491 10.3572 10.3572 10.5091 10.5091 10.6621 10.6621 10.6766 10.6766 10.7431 10.7431 12.3664 12.3664 12.5377 12.5377 13.1214 13.1214 13.4844 13.4844 13.5643 13.5643 13.8789 13.8789 15.0351 15.0351 15.0652 15.0652 15.1589 15.1589 15.2328 15.2328 15.4684 15.4684 15.5301 15.5301 15.7692 15.7692 15.9143 15.9143 16.3082 16.3082 16.3388 16.3388 16.5293 16.5293 16.8823 16.8823 16.9622 16.9622 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 0.1643 ( 12518 PWs) bands (ev): -58.5056 -58.5056 -58.5053 -58.5053 -56.4151 -56.4151 -56.4151 -56.4151 -31.3706 -31.3706 -31.3658 -31.3658 -29.3099 -29.3099 -29.3097 -29.3097 -22.7320 -22.7320 -22.7210 -22.7210 -22.6968 -22.6968 -22.6853 -22.6853 -20.6941 -20.6941 -20.6913 -20.6913 -20.6833 -20.6833 -20.6823 -20.6823 -15.9713 -15.9713 -15.0556 -15.0556 -15.0523 -15.0523 -13.7103 -13.7103 -13.6090 -13.6090 -8.2339 -8.2339 -7.9673 -7.9673 -7.7206 -7.7206 -7.3352 -7.3352 -7.2217 -7.2217 -7.1648 -7.1648 -7.0008 -7.0008 -6.9410 -6.9410 -6.8842 -6.8842 -5.1311 -5.1311 -4.9912 -4.9912 -4.8739 -4.8739 -4.6864 -4.6864 -4.5656 -4.5656 -4.4971 -4.4971 -2.6116 -2.6116 -1.7129 -1.7129 -1.6566 -1.6566 -0.7732 -0.7732 -0.6466 -0.6466 -0.3793 -0.3793 -0.1680 -0.1680 0.1196 0.1196 0.1645 0.1645 0.2655 0.2655 0.3937 0.3937 1.4179 1.4179 1.5549 1.5549 1.7343 1.7343 1.8904 1.8904 4.1847 4.1847 4.2942 4.2942 4.4333 4.4333 5.2781 5.2781 5.4531 5.4531 5.5383 5.5383 5.5985 5.5985 5.6917 5.6917 6.0690 6.0690 6.1690 6.1690 6.2414 6.2414 6.3648 6.3648 6.4196 6.4196 6.5646 6.5646 6.7191 6.7191 7.0808 7.0808 7.2468 7.2468 7.2701 7.2701 7.2944 7.2944 7.5158 7.5158 7.6026 7.6026 7.7151 7.7151 7.9125 7.9125 8.0232 8.0232 8.0764 8.0764 8.3044 8.3044 8.3825 8.3825 8.6522 8.6522 8.7478 8.7478 8.8215 8.8215 9.0280 9.0280 9.0691 9.0691 9.1743 9.1743 9.2389 9.2389 9.3731 9.3731 9.4655 9.4655 9.6008 9.6008 9.6412 9.6412 10.0359 10.0359 10.0626 10.0626 10.3297 10.3297 10.5287 10.5287 10.6526 10.6526 10.6722 10.6722 10.7433 10.7433 12.3577 12.3577 12.5560 12.5560 13.1150 13.1150 13.4900 13.4900 13.5541 13.5541 13.8741 13.8741 15.0348 15.0348 15.0856 15.0856 15.1555 15.1555 15.2434 15.2434 15.4500 15.4500 15.5308 15.5308 15.7643 15.7643 15.8886 15.8886 16.2918 16.2918 16.3530 16.3530 16.5438 16.5438 16.8881 16.8881 17.0116 17.0116 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 ( 12570 PWs) bands (ev): -58.5055 -58.5055 -58.5054 -58.5054 -56.4152 -56.4152 -56.4151 -56.4151 -31.3692 -31.3692 -31.3673 -31.3673 -29.3100 -29.3100 -29.3097 -29.3097 -22.7329 -22.7329 -22.7145 -22.7145 -22.7037 -22.7037 -22.6846 -22.6846 -20.6942 -20.6942 -20.6914 -20.6914 -20.6837 -20.6837 -20.6826 -20.6826 -15.9669 -15.9669 -15.0519 -15.0519 -15.0496 -15.0496 -13.6771 -13.6771 -13.6390 -13.6390 -8.2095 -8.2095 -8.0382 -8.0382 -7.7272 -7.7272 -7.3745 -7.3745 -7.2653 -7.2653 -7.1010 -7.1010 -7.0485 -7.0485 -6.9386 -6.9386 -6.8942 -6.8942 -5.1177 -5.1177 -5.0169 -5.0169 -4.9188 -4.9188 -4.6703 -4.6703 -4.5704 -4.5704 -4.5155 -4.5155 -2.5542 -2.5542 -1.6499 -1.6499 -1.6208 -1.6208 -0.6765 -0.6765 -0.5736 -0.5736 -0.2723 -0.2723 -0.1937 -0.1937 0.1893 0.1893 0.2512 0.2512 0.3597 0.3597 0.3927 0.3927 1.4999 1.4999 1.6525 1.6525 1.7797 1.7797 1.8714 1.8714 4.1995 4.1995 4.3125 4.3125 4.3994 4.3994 5.0936 5.0936 5.3894 5.3894 5.5492 5.5492 5.6906 5.6906 5.7278 5.7278 5.7825 5.7825 6.1615 6.1615 6.2316 6.2316 6.2789 6.2789 6.3889 6.3889 6.5342 6.5342 6.7394 6.7394 6.9575 6.9575 7.0473 7.0473 7.0725 7.0725 7.3306 7.3306 7.4347 7.4347 7.4625 7.4625 7.7412 7.7412 7.7566 7.7566 7.9485 7.9485 8.0481 8.0481 8.0671 8.0671 8.3740 8.3740 8.5600 8.5600 8.7392 8.7392 8.8304 8.8304 8.9211 8.9211 9.0146 9.0146 9.1878 9.1878 9.2487 9.2487 9.4415 9.4415 9.5108 9.5108 9.5194 9.5194 9.5836 9.5836 10.0484 10.0484 10.0697 10.0697 10.3265 10.3265 10.3895 10.3895 10.4717 10.4717 10.5825 10.5825 10.7018 10.7018 12.4953 12.4953 13.0974 13.0974 13.1448 13.1448 13.4663 13.4663 13.6625 13.6625 13.7520 13.7520 14.9905 14.9905 15.0706 15.0706 15.1967 15.1967 15.2855 15.2855 15.5138 15.5138 15.5564 15.5564 16.2296 16.2296 16.2874 16.2874 16.3496 16.3496 16.4962 16.4962 16.7804 16.7804 17.0946 17.0947 17.1657 17.1657 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 0.1643 ( 12537 PWs) bands (ev): -58.5055 -58.5055 -58.5054 -58.5054 -56.4151 -56.4151 -56.4151 -56.4151 -31.3692 -31.3692 -31.3673 -31.3673 -29.3100 -29.3100 -29.3097 -29.3097 -22.7329 -22.7329 -22.7144 -22.7144 -22.7037 -22.7037 -22.6846 -22.6846 -20.6941 -20.6941 -20.6914 -20.6914 -20.6836 -20.6836 -20.6826 -20.6826 -15.9669 -15.9669 -15.0518 -15.0518 -15.0497 -15.0497 -13.6771 -13.6771 -13.6390 -13.6390 -8.2090 -8.2090 -8.0383 -8.0383 -7.7266 -7.7266 -7.3797 -7.3797 -7.2627 -7.2627 -7.0989 -7.0989 -7.0459 -7.0459 -6.9399 -6.9399 -6.8961 -6.8961 -5.1215 -5.1215 -5.0157 -5.0157 -4.9179 -4.9179 -4.6708 -4.6708 -4.5664 -4.5664 -4.5164 -4.5164 -2.5545 -2.5545 -1.6516 -1.6516 -1.6192 -1.6192 -0.6766 -0.6766 -0.5724 -0.5724 -0.2800 -0.2800 -0.1916 -0.1916 0.1897 0.1897 0.2531 0.2531 0.3598 0.3598 0.3925 0.3925 1.5004 1.5004 1.6549 1.6549 1.7790 1.7790 1.8713 1.8713 4.1968 4.1968 4.3120 4.3120 4.3981 4.3981 5.1045 5.1045 5.3956 5.3956 5.5505 5.5505 5.6833 5.6833 5.7142 5.7142 5.7847 5.7847 6.1477 6.1477 6.2453 6.2453 6.3241 6.3241 6.3907 6.3907 6.5485 6.5485 6.6838 6.6838 6.9972 6.9972 7.0408 7.0408 7.1806 7.1806 7.2878 7.2878 7.3608 7.3608 7.4592 7.4592 7.6709 7.6709 7.7540 7.7540 7.9269 7.9269 8.0091 8.0091 8.0786 8.0786 8.3441 8.3441 8.6223 8.6223 8.7321 8.7321 8.8583 8.8583 8.9393 8.9393 9.0430 9.0430 9.2050 9.2050 9.2639 9.2639 9.4327 9.4327 9.4933 9.4933 9.5389 9.5389 9.5785 9.5785 10.0448 10.0448 10.0762 10.0762 10.3296 10.3296 10.3717 10.3717 10.4603 10.4603 10.5795 10.5795 10.7061 10.7061 12.5004 12.5004 13.0960 13.0960 13.1486 13.1486 13.4691 13.4691 13.6665 13.6665 13.7561 13.7561 15.0171 15.0171 15.0669 15.0669 15.1351 15.1351 15.3170 15.3170 15.4250 15.4250 15.6114 15.6114 16.2504 16.2504 16.3061 16.3061 16.3958 16.3958 16.5015 16.5015 16.7637 16.7637 17.0979 17.0979 17.1390 17.1390 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 0.2309-0.1643 ( 12504 PWs) bands (ev): -58.5057 -58.5057 -58.5052 -58.5052 -56.4151 -56.4151 -56.4151 -56.4151 -31.3720 -31.3720 -31.3644 -31.3644 -29.3099 -29.3099 -29.3096 -29.3096 -22.7309 -22.7309 -22.7267 -22.7267 -22.6905 -22.6905 -22.6864 -22.6864 -20.6941 -20.6941 -20.6913 -20.6913 -20.6828 -20.6828 -20.6819 -20.6819 -15.9786 -15.9786 -15.0608 -15.0608 -15.0572 -15.0572 -13.7407 -13.7407 -13.5838 -13.5838 -8.2400 -8.2400 -7.8517 -7.8517 -7.7186 -7.7186 -7.3659 -7.3659 -7.2311 -7.2311 -7.0684 -7.0684 -7.0096 -7.0096 -6.9111 -6.9111 -6.8654 -6.8654 -5.1273 -5.1273 -4.9814 -4.9814 -4.7939 -4.7939 -4.6851 -4.6851 -4.5712 -4.5712 -4.4759 -4.4759 -2.7068 -2.7068 -1.7987 -1.7987 -1.7305 -1.7305 -0.9379 -0.9379 -0.7567 -0.7567 -0.4930 -0.4930 -0.1762 -0.1762 -0.0013 -0.0013 0.0228 0.0228 0.1721 0.1721 0.3686 0.3686 1.3116 1.3116 1.3859 1.3859 1.7418 1.7418 1.8325 1.8325 4.0971 4.0971 4.3540 4.3540 4.4810 4.4810 5.4002 5.4002 5.5324 5.5324 5.5815 5.5815 5.7076 5.7076 5.8092 5.8092 5.9718 5.9718 6.0866 6.0866 6.3579 6.3579 6.5160 6.5160 6.5638 6.5638 6.6674 6.6674 6.7079 6.7079 7.2259 7.2259 7.3093 7.3093 7.4534 7.4534 7.4925 7.4925 7.6195 7.6195 7.8941 7.8941 8.0384 8.0384 8.1835 8.1835 8.2696 8.2696 8.3318 8.3318 8.3829 8.3829 8.5532 8.5532 8.6685 8.6685 8.6990 8.6990 8.9229 8.9229 9.0382 9.0382 9.1246 9.1246 9.1610 9.1610 9.2613 9.2613 9.3444 9.3444 9.4702 9.4702 9.5042 9.5042 9.5691 9.5691 9.9615 9.9615 10.3509 10.3509 10.5831 10.5831 10.6948 10.6948 10.7226 10.7226 10.7922 10.7922 10.8801 10.8801 12.0210 12.0210 12.3019 12.3019 12.5845 12.5845 13.4275 13.4275 13.5253 13.5253 13.8599 13.8599 14.9654 14.9654 15.0613 15.0613 15.1225 15.1225 15.1790 15.1790 15.2246 15.2246 15.2541 15.2541 15.4525 15.4525 15.5496 15.5496 16.1354 16.1354 16.2861 16.2861 16.3340 16.3340 16.4478 16.4478 16.5439 16.5439 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 0.4619-0.1643 ( 12541 PWs) bands (ev): -58.5056 -58.5056 -58.5053 -58.5053 -56.4151 -56.4151 -56.4151 -56.4151 -31.3702 -31.3702 -31.3662 -31.3662 -29.3100 -29.3100 -29.3097 -29.3097 -22.7319 -22.7319 -22.7200 -22.7200 -22.6980 -22.6980 -22.6855 -22.6855 -20.6941 -20.6941 -20.6914 -20.6914 -20.6834 -20.6834 -20.6825 -20.6825 -15.9695 -15.9695 -15.0546 -15.0546 -15.0509 -15.0509 -13.7003 -13.7003 -13.6178 -13.6178 -8.2591 -8.2591 -7.9455 -7.9455 -7.7203 -7.7203 -7.3744 -7.3744 -7.2634 -7.2634 -7.0837 -7.0837 -7.0207 -7.0207 -6.9556 -6.9556 -6.8939 -6.8939 -5.1452 -5.1452 -5.0061 -5.0061 -4.8112 -4.8112 -4.7538 -4.7538 -4.5649 -4.5649 -4.4913 -4.4913 -2.5908 -2.5908 -1.6959 -1.6959 -1.6405 -1.6405 -0.7562 -0.7562 -0.5871 -0.5871 -0.3544 -0.3544 -0.1696 -0.1696 0.1149 0.1149 0.1973 0.1973 0.3248 0.3248 0.4122 0.4122 1.4149 1.4149 1.6420 1.6420 1.7291 1.7291 1.8978 1.8978 4.1216 4.1216 4.3292 4.3292 4.4784 4.4784 5.0581 5.0581 5.3398 5.3398 5.5658 5.5658 5.7730 5.7730 5.8186 5.8186 5.9853 5.9853 6.1129 6.1129 6.3055 6.3055 6.3665 6.3665 6.4318 6.4318 6.4445 6.4445 6.6560 6.6560 6.8920 6.8920 7.0855 7.0855 7.2385 7.2385 7.4562 7.4562 7.5126 7.5126 7.5629 7.5629 7.7417 7.7417 7.8783 7.8783 7.9140 7.9140 8.0064 8.0064 8.3078 8.3078 8.4575 8.4575 8.5287 8.5287 8.5730 8.5730 8.9464 8.9464 9.0281 9.0281 9.1061 9.1061 9.1456 9.1456 9.2603 9.2603 9.3376 9.3376 9.5228 9.5228 9.6134 9.6134 9.6447 9.6447 10.0650 10.0650 10.1121 10.1121 10.3074 10.3074 10.4106 10.4106 10.4459 10.4459 10.7061 10.7061 10.8044 10.8044 12.1698 12.1698 12.9908 12.9908 13.2252 13.2252 13.4564 13.4564 13.5099 13.5099 13.8315 13.8315 14.9606 14.9606 15.0775 15.0775 15.1605 15.1605 15.2940 15.2940 15.4411 15.4411 15.5929 15.5929 15.9180 15.9180 15.9853 15.9853 16.2196 16.2196 16.3541 16.3541 16.7491 16.7491 16.9362 16.9362 17.0949 17.0949 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 11.5727 ev ! total energy = -1365.55571664 Ry Harris-Foulkes estimate = -1365.55571665 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -289.07764173 Ry hartree contribution = 258.29454701 Ry xc contribution = -377.43774585 Ry ewald contribution = -957.33487608 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file Ba5Ta4O15.save init_run : 11.33s CPU 7.18s WALL ( 1 calls) electrons : 677.79s CPU 532.77s WALL ( 1 calls) Called by init_run: wfcinit : 8.94s CPU 5.74s WALL ( 1 calls) potinit : 0.36s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 542.38s CPU 458.92s WALL ( 23 calls) sum_band : 114.96s CPU 61.45s WALL ( 23 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 24 calls) v_h : 0.04s CPU 0.02s WALL ( 24 calls) v_xc : 0.44s CPU 0.23s WALL ( 24 calls) newd : 19.78s CPU 11.93s WALL ( 24 calls) mix_rho : 0.44s CPU 0.23s WALL ( 23 calls) Called by c_bands: init_us_2 : 2.07s CPU 1.09s WALL ( 564 calls) cegterg : 516.66s CPU 445.42s WALL ( 276 calls) Called by sum_band: sum_band:bec : 13.56s CPU 6.89s WALL ( 276 calls) addusdens : 10.44s CPU 7.01s WALL ( 23 calls) Called by *egterg: h_psi : 257.25s CPU 185.82s WALL ( 1546 calls) s_psi : 32.64s CPU 32.46s WALL ( 1546 calls) g_psi : 0.47s CPU 0.51s WALL ( 1258 calls) cdiaghg : 159.57s CPU 161.72s WALL ( 1534 calls) cegterg:over : 24.66s CPU 24.64s WALL ( 1258 calls) cegterg:upda : 19.50s CPU 19.65s WALL ( 1258 calls) cegterg:last : 9.18s CPU 9.16s WALL ( 288 calls) cdiaghg:chol : 10.66s CPU 10.91s WALL ( 1534 calls) cdiaghg:inve : 8.31s CPU 8.33s WALL ( 1534 calls) cdiaghg:para : 15.95s CPU 16.23s WALL ( 3068 calls) Called by h_psi: h_psi:vloc : 181.87s CPU 121.74s WALL ( 1546 calls) h_psi:vnl : 74.11s CPU 62.93s WALL ( 1546 calls) add_vuspsi : 34.86s CPU 31.06s WALL ( 1546 calls) General routines calbec : 68.76s CPU 46.84s WALL ( 1822 calls) fft : 1.41s CPU 0.74s WALL ( 728 calls) ffts : 0.37s CPU 0.19s WALL ( 188 calls) fftw : 218.25s CPU 137.98s WALL ( 786528 calls) interpolate : 0.57s CPU 0.30s WALL ( 188 calls) Parallel routines fft_scatter : 93.20s CPU 63.18s WALL ( 787444 calls) PWSCF : 11m36.77s CPU 9m11.29s WALL This run was terminated on: 0:32:11 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=