Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 6:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 3266 1434 228 Max 39 23 7 3275 1469 241 Sum 1369 793 241 117697 52073 8397 bravais-lattice index = 14 lattice parameter (alat) = 7.3038 a.u. unit-cell volume = 1194.7778 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 7.303791 celldm(2)= 1.000000 celldm(3)= 3.066494 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 3.066494 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.326105 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1087018), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1087018), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1087018), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1087018), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1087018), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1087018), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1087018), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1087018), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1087018), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1087018), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 117697 G-vectors FFT dimensions: ( 45, 45, 135) Smooth grid: 52073 G-vectors FFT dimensions: ( 32, 32, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 384, 120) NL pseudopotentials 0.85 Mb ( 192, 290) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3268) G-vector shells 0.01 Mb ( 1653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 384, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.06 Mb ( 290, 2, 120) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.96115, renormalised to 100.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 72.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 15.0 secs total energy = -769.98759063 Ry Harris-Foulkes estimate = -773.31591044 Ry estimated scf accuracy < 4.11423286 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 4.8 total cpu time spent up to now is 26.4 secs total energy = -769.61152425 Ry Harris-Foulkes estimate = -776.23840010 Ry estimated scf accuracy < 18.16321865 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.7 secs total energy = -772.37340619 Ry Harris-Foulkes estimate = -772.65076092 Ry estimated scf accuracy < 1.89146602 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-03, avg # of iterations = 1.4 total cpu time spent up to now is 40.8 secs total energy = -772.52627114 Ry Harris-Foulkes estimate = -772.60059194 Ry estimated scf accuracy < 0.25060976 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.8 total cpu time spent up to now is 46.8 secs total energy = -772.54159697 Ry Harris-Foulkes estimate = -772.55283575 Ry estimated scf accuracy < 0.04451835 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 5.3 total cpu time spent up to now is 55.4 secs total energy = -772.54386102 Ry Harris-Foulkes estimate = -772.55078136 Ry estimated scf accuracy < 0.01547858 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 4.5 total cpu time spent up to now is 64.2 secs total energy = -772.54620155 Ry Harris-Foulkes estimate = -772.55081563 Ry estimated scf accuracy < 0.01267060 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.8 total cpu time spent up to now is 70.1 secs total energy = -772.54830918 Ry Harris-Foulkes estimate = -772.54858382 Ry estimated scf accuracy < 0.00159146 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 5.5 total cpu time spent up to now is 78.3 secs total energy = -772.54840748 Ry Harris-Foulkes estimate = -772.54854342 Ry estimated scf accuracy < 0.00113520 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.8 total cpu time spent up to now is 83.5 secs total energy = -772.54838953 Ry Harris-Foulkes estimate = -772.54845316 Ry estimated scf accuracy < 0.00040240 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 1.1 total cpu time spent up to now is 88.4 secs total energy = -772.54841306 Ry Harris-Foulkes estimate = -772.54841604 Ry estimated scf accuracy < 0.00002181 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.8 total cpu time spent up to now is 96.6 secs total energy = -772.54841600 Ry Harris-Foulkes estimate = -772.54841955 Ry estimated scf accuracy < 0.00001213 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 102.0 secs total energy = -772.54841578 Ry Harris-Foulkes estimate = -772.54842007 Ry estimated scf accuracy < 0.00002838 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 107.0 secs total energy = -772.54841811 Ry Harris-Foulkes estimate = -772.54841881 Ry estimated scf accuracy < 0.00000396 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 111.9 secs total energy = -772.54841858 Ry Harris-Foulkes estimate = -772.54841867 Ry estimated scf accuracy < 0.00000118 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 116.7 secs total energy = -772.54841861 Ry Harris-Foulkes estimate = -772.54841862 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 3.0 total cpu time spent up to now is 122.9 secs total energy = -772.54841862 Ry Harris-Foulkes estimate = -772.54841863 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 2.8 total cpu time spent up to now is 128.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6465 PWs) bands (ev): -31.7131 -31.7131 -16.6633 -16.6633 -16.6590 -16.6590 -12.8590 -12.8590 -11.6404 -11.6404 -11.2540 -11.2540 -8.9778 -8.9778 -8.0201 -8.0201 -7.8071 -7.8071 -7.5476 -7.5476 -7.2099 -7.2099 -6.9398 -6.9398 -3.1217 -3.1217 -3.0730 -3.0730 -1.2719 -1.2719 -1.1631 -1.1631 -0.9485 -0.9485 -0.9453 -0.9453 4.4902 4.4902 4.5243 4.5243 4.6738 4.6738 4.8277 4.8277 4.8900 4.8900 4.9958 4.9958 5.7515 5.7515 6.2636 6.2636 6.7361 6.7361 6.8189 6.8189 6.8423 6.8423 6.8639 6.8639 6.8848 6.8848 7.0419 7.0419 7.1129 7.1129 7.1417 7.1417 7.1514 7.1514 7.2618 7.2618 7.5140 7.5140 7.6293 7.6293 7.7219 7.7219 7.7369 7.7369 7.7954 7.7954 7.8117 7.8117 7.9038 7.9038 8.0553 8.0553 8.1757 8.1757 8.2308 8.2308 8.2646 8.2646 8.3196 8.3196 8.4167 8.4167 9.5719 9.5719 9.6791 9.6791 11.7925 11.7925 12.7697 12.7697 12.7775 12.7775 13.0656 13.0656 13.8069 13.8069 14.3922 14.3922 14.5648 14.5648 15.3377 15.3629 15.3632 15.4883 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 0.9588 0.9588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1087 ( 6457 PWs) bands (ev): -31.7131 -31.7131 -16.6648 -16.6648 -16.6574 -16.6574 -12.8590 -12.8590 -11.6404 -11.6404 -11.2540 -11.2540 -8.9774 -8.9774 -8.0205 -8.0205 -7.8071 -7.8071 -7.5476 -7.5476 -7.2097 -7.2097 -6.9401 -6.9401 -3.1126 -3.1126 -3.0815 -3.0815 -1.2547 -1.2547 -1.1820 -1.1820 -0.9514 -0.9514 -0.9424 -0.9424 4.4911 4.4911 4.5244 4.5244 4.7108 4.7108 4.8268 4.8268 4.8899 4.8899 4.9673 4.9673 5.7519 5.7519 6.2909 6.2909 6.7087 6.7087 6.7464 6.7464 6.8432 6.8432 6.8640 6.8640 6.8849 6.8849 7.0509 7.0509 7.1115 7.1115 7.1317 7.1317 7.1480 7.1480 7.2626 7.2626 7.5485 7.5485 7.5599 7.5599 7.6448 7.6448 7.8485 7.8485 7.9002 7.9002 7.9456 7.9456 7.9526 7.9526 8.0517 8.0517 8.1109 8.1109 8.2101 8.2101 8.2297 8.2297 8.3017 8.3017 8.3188 8.3188 9.5741 9.5741 9.6811 9.6811 11.9982 11.9982 12.6102 12.6102 12.8206 12.8206 13.0028 13.0028 13.6228 13.6228 14.4162 14.4162 14.5648 14.5648 15.0584 15.0584 15.3453 15.3458 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 0.9525 0.9525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 6472 PWs) bands (ev): -31.7099 -31.7099 -16.6362 -16.6362 -16.6321 -16.6321 -12.8666 -12.8666 -11.6570 -11.6570 -11.3332 -11.3332 -8.7910 -8.7910 -8.0473 -8.0473 -7.7648 -7.7648 -7.6024 -7.6024 -7.2786 -7.2786 -7.0147 -7.0147 -3.1410 -3.1410 -3.0394 -3.0394 -1.3026 -1.3026 -1.1488 -1.1488 -0.9507 -0.9507 -0.9296 -0.9296 4.3485 4.3485 4.3786 4.3786 4.5938 4.5938 4.8452 4.8452 4.8914 4.8914 5.0390 5.0390 5.7113 5.7113 6.1211 6.1211 6.4271 6.4271 6.4676 6.4676 6.5268 6.5268 6.6594 6.6594 6.7472 6.7472 6.9720 6.9720 7.0619 7.0619 7.1458 7.1458 7.2545 7.2545 7.3131 7.3131 7.3676 7.3676 7.5814 7.5814 7.7526 7.7526 7.7866 7.7866 7.7988 7.7988 7.8477 7.8477 7.8872 7.8872 8.0492 8.0492 8.2178 8.2178 8.2561 8.2561 8.4124 8.4124 8.6112 8.6112 8.9358 8.9358 9.4434 9.4434 9.5446 9.5446 12.2889 12.2889 12.6893 12.6893 13.3104 13.3104 13.5820 13.5820 14.0695 14.0695 14.5096 14.5096 14.7601 14.7601 14.9292 14.9292 15.4954 15.4955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1087 ( 6478 PWs) bands (ev): -31.7099 -31.7099 -16.6376 -16.6376 -16.6306 -16.6306 -12.8666 -12.8666 -11.6571 -11.6571 -11.3332 -11.3332 -8.7906 -8.7906 -8.0478 -8.0478 -7.7645 -7.7645 -7.6029 -7.6029 -7.2774 -7.2774 -7.0158 -7.0158 -3.1389 -3.1389 -3.0411 -3.0411 -1.2968 -1.2968 -1.1557 -1.1557 -0.9509 -0.9509 -0.9296 -0.9296 4.3448 4.3448 4.3916 4.3916 4.5937 4.5937 4.8656 4.8656 4.8945 4.8945 5.0047 5.0047 5.7107 5.7107 6.2037 6.2037 6.4111 6.4111 6.4348 6.4348 6.4672 6.4672 6.6605 6.6605 6.7536 6.7536 6.9325 6.9325 6.9875 6.9875 7.2076 7.2076 7.2756 7.2756 7.3271 7.3271 7.3930 7.3930 7.5921 7.5921 7.6964 7.6964 7.7598 7.7598 7.8220 7.8220 7.9457 7.9457 7.9796 7.9796 8.0807 8.0807 8.1836 8.1836 8.2355 8.2355 8.3045 8.3045 8.6436 8.6436 8.8967 8.8967 9.4364 9.4364 9.5416 9.5416 12.4298 12.4298 12.6514 12.6514 13.3640 13.3640 13.5017 13.5017 13.9877 13.9877 14.3021 14.3021 14.5108 14.5108 15.2217 15.2217 15.4714 15.4715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6502 PWs) bands (ev): -31.7034 -31.7034 -16.5809 -16.5809 -16.5772 -16.5772 -12.9027 -12.9027 -11.7226 -11.7226 -11.3818 -11.3818 -8.4289 -8.4289 -8.1948 -8.1948 -7.7567 -7.7567 -7.6170 -7.6170 -7.3896 -7.3896 -7.1592 -7.1592 -3.1237 -3.1237 -3.0253 -3.0253 -1.3238 -1.3238 -1.1697 -1.1697 -0.9254 -0.9254 -0.8879 -0.8879 3.7769 3.7769 3.9321 3.9321 4.8195 4.8195 4.9106 4.9106 4.9781 4.9781 5.0752 5.0752 5.7189 5.7189 5.8584 5.8584 5.8939 5.8939 5.9388 5.9388 6.3972 6.3972 6.4485 6.4485 6.4973 6.4973 6.6407 6.6407 6.6933 6.6933 6.9743 6.9743 7.0801 7.0801 7.1676 7.1676 7.4262 7.4262 7.6290 7.6290 7.7366 7.7366 7.8194 7.8194 7.9855 7.9855 8.0767 8.0767 8.1383 8.1383 8.3844 8.3844 8.3988 8.3988 8.4451 8.4451 8.5293 8.5293 8.8455 8.8455 9.2293 9.2293 9.3214 9.3214 9.3433 9.3433 11.9901 11.9901 13.4465 13.4465 13.9434 13.9434 14.4139 14.4139 14.5917 14.5917 14.7202 14.7202 15.0198 15.0198 15.2496 15.2496 15.7291 15.7291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1087 ( 6484 PWs) bands (ev): -31.7034 -31.7034 -16.5821 -16.5821 -16.5760 -16.5760 -12.9027 -12.9027 -11.7227 -11.7227 -11.3818 -11.3818 -8.4284 -8.4284 -8.1971 -8.1971 -7.7495 -7.7495 -7.6162 -7.6162 -7.4007 -7.4007 -7.1543 -7.1543 -3.1226 -3.1226 -3.0260 -3.0260 -1.3215 -1.3215 -1.1719 -1.1719 -0.9260 -0.9260 -0.8886 -0.8886 3.7860 3.7860 3.9242 3.9242 4.8197 4.8197 4.9311 4.9311 4.9782 4.9782 5.0494 5.0494 5.7061 5.7061 5.8964 5.8964 5.9177 5.9177 5.9856 5.9856 6.3099 6.3099 6.4316 6.4316 6.5191 6.5191 6.5756 6.5756 6.6459 6.6459 6.9334 6.9334 7.0808 7.0808 7.2891 7.2891 7.4181 7.4181 7.7121 7.7121 7.7404 7.7404 7.8269 7.8269 7.9963 7.9963 8.0829 8.0829 8.1552 8.1552 8.3039 8.3039 8.4187 8.4187 8.4449 8.4449 8.5346 8.5346 8.8683 8.8683 9.2094 9.2094 9.2628 9.2628 9.3386 9.3386 12.0217 12.0217 13.4502 13.4502 13.9118 13.9118 14.4143 14.4143 14.5893 14.5893 14.6883 14.6883 14.8295 14.8295 15.1873 15.1873 15.6990 15.6991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 6504 PWs) bands (ev): -31.7002 -31.7002 -16.5527 -16.5527 -16.5492 -16.5492 -12.9316 -12.9316 -11.7575 -11.7575 -11.3715 -11.3715 -8.3039 -8.3039 -8.2199 -8.2199 -7.8195 -7.8195 -7.5984 -7.5984 -7.4174 -7.4174 -7.2307 -7.2307 -3.0787 -3.0787 -3.0534 -3.0534 -1.2850 -1.2850 -1.2374 -1.2374 -0.8827 -0.8827 -0.8750 -0.8750 3.5165 3.5165 3.6908 3.6908 4.9040 4.9040 5.0368 5.0368 5.0667 5.0667 5.0711 5.0711 5.5752 5.5752 5.6555 5.6555 5.7550 5.7550 5.9410 5.9410 6.0918 6.0918 6.3077 6.3077 6.3084 6.3084 6.5696 6.5696 6.7711 6.7711 6.9157 6.9157 6.9657 6.9657 7.0022 7.0022 7.4313 7.4313 7.6082 7.6082 7.7215 7.7215 7.9238 7.9238 8.1280 8.1280 8.1373 8.1373 8.2265 8.2265 8.4183 8.4183 8.5485 8.5485 8.6172 8.6172 8.7966 8.7966 8.8475 8.8475 9.1567 9.1567 9.2625 9.2625 9.3709 9.3709 11.5479 11.5479 13.8907 13.8907 14.0354 14.0354 14.3727 14.3727 14.9874 14.9874 15.1397 15.1397 15.2987 15.2987 15.3109 15.3110 15.5408 15.5408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1087 ( 6502 PWs) bands (ev): -31.7002 -31.7002 -16.5538 -16.5538 -16.5480 -16.5480 -12.9316 -12.9316 -11.7575 -11.7575 -11.3715 -11.3715 -8.3075 -8.3075 -8.2196 -8.2196 -7.8024 -7.8024 -7.5939 -7.5939 -7.4556 -7.4556 -7.2107 -7.2107 -3.0728 -3.0728 -3.0589 -3.0589 -1.2751 -1.2751 -1.2473 -1.2473 -0.8863 -0.8863 -0.8726 -0.8726 3.5233 3.5233 3.6844 3.6844 4.9031 4.9031 5.0351 5.0351 5.0689 5.0689 5.0710 5.0710 5.5782 5.5782 5.6586 5.6586 5.8212 5.8212 5.9239 5.9239 6.1044 6.1044 6.2962 6.2962 6.3470 6.3470 6.4046 6.4046 6.6916 6.6916 6.9179 6.9179 6.9264 6.9264 7.1463 7.1463 7.4311 7.4311 7.7038 7.7038 7.7304 7.7304 7.9688 7.9688 8.1260 8.1260 8.1480 8.1480 8.2265 8.2265 8.3150 8.3150 8.5499 8.5499 8.6414 8.6414 8.8113 8.8113 8.8549 8.8549 9.1236 9.1236 9.2584 9.2584 9.3268 9.3268 11.5870 11.5870 13.8807 13.8807 13.9182 13.9182 14.3730 14.3730 15.0063 15.0063 15.1340 15.1340 15.2240 15.2240 15.3370 15.3370 15.5355 15.5355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 6513 PWs) bands (ev): -31.7067 -31.7067 -16.6105 -16.6105 -16.6064 -16.6064 -12.8758 -12.8758 -11.6436 -11.6436 -11.4357 -11.4357 -8.6081 -8.6081 -8.0403 -8.0403 -7.7177 -7.7177 -7.6812 -7.6812 -7.3160 -7.3160 -7.0544 -7.0544 -3.1534 -3.1534 -3.0776 -3.0776 -1.3230 -1.3230 -1.2426 -1.2426 -0.9862 -0.9862 -0.9311 -0.9311 4.1249 4.1249 4.2772 4.2772 4.5752 4.5752 4.6793 4.6793 4.9539 4.9539 5.0778 5.0778 5.7378 5.7378 5.7623 5.7623 5.8985 5.8985 6.1566 6.1566 6.4904 6.4904 6.6942 6.6942 6.7688 6.7688 6.8632 6.8632 6.9623 6.9623 7.0195 7.0195 7.1979 7.1979 7.4192 7.4192 7.5687 7.5687 7.6796 7.6796 7.7520 7.7520 7.8638 7.8638 7.8796 7.8796 7.9095 7.9095 7.9992 7.9992 8.0275 8.0275 8.0757 8.0757 8.2453 8.2453 8.6222 8.6222 9.2464 9.2464 9.2952 9.2952 9.3812 9.3812 9.6292 9.6292 12.4354 12.4354 12.8658 12.8658 13.7514 13.7514 14.0895 14.0895 14.1383 14.1383 14.4711 14.4711 14.5138 14.5138 15.2350 15.2351 15.3485 15.3486 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1087 ( 6500 PWs) bands (ev): -31.7067 -31.7067 -16.6118 -16.6118 -16.6051 -16.6051 -12.8758 -12.8758 -11.6436 -11.6436 -11.4357 -11.4357 -8.6078 -8.6078 -8.0410 -8.0410 -7.7178 -7.7178 -7.6812 -7.6812 -7.3138 -7.3138 -7.0563 -7.0563 -3.1525 -3.1525 -3.0782 -3.0782 -1.3172 -1.3172 -1.2489 -1.2489 -0.9858 -0.9858 -0.9318 -0.9318 4.1421 4.1421 4.2629 4.2629 4.5751 4.5751 4.6794 4.6794 4.9721 4.9721 5.0423 5.0423 5.7385 5.7385 5.7742 5.7742 5.9102 5.9102 6.2418 6.2418 6.4623 6.4623 6.5860 6.5860 6.7336 6.7336 6.7675 6.7675 6.9224 6.9224 7.1877 7.1877 7.2732 7.2732 7.4152 7.4152 7.5536 7.5536 7.7078 7.7078 7.7920 7.7920 7.8333 7.8333 7.8749 7.8749 7.9031 7.9031 7.9899 7.9899 8.0596 8.0596 8.1390 8.1390 8.2512 8.2512 8.4780 8.4780 9.2223 9.2223 9.2883 9.2883 9.4057 9.4057 9.6262 9.6262 12.4813 12.4813 12.9001 12.9001 13.7673 13.7673 13.9933 13.9933 14.1914 14.1914 14.4152 14.4152 14.6472 14.6472 14.6902 14.6903 15.5203 15.5204 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 6503 PWs) bands (ev): -31.7003 -31.7003 -16.5580 -16.5580 -16.5542 -16.5542 -12.9127 -12.9127 -11.6909 -11.6909 -11.4956 -11.4956 -8.2557 -8.2557 -8.1356 -8.1356 -7.7432 -7.7432 -7.6723 -7.6723 -7.3727 -7.3727 -7.1337 -7.1337 -3.1857 -3.1857 -3.1215 -3.1215 -1.3922 -1.3922 -1.2826 -1.2826 -1.0659 -1.0659 -1.0335 -1.0335 3.5289 3.5289 3.8545 3.8545 4.6081 4.6081 4.6696 4.6696 5.0317 5.0317 5.0869 5.0869 5.2634 5.2634 5.2797 5.2797 5.7793 5.7793 6.0221 6.0221 6.3187 6.3187 6.4800 6.4800 6.6761 6.6761 6.7735 6.7735 6.9300 6.9300 7.0133 7.0133 7.1161 7.1161 7.3164 7.3164 7.5910 7.5910 7.6378 7.6378 7.8767 7.8767 7.9686 7.9686 8.0387 8.0387 8.1320 8.1320 8.1843 8.1843 8.3291 8.3291 8.4374 8.4374 8.4668 8.4668 8.6921 8.6921 9.2159 9.2159 9.4795 9.4795 9.6902 9.6902 9.9270 9.9270 12.1363 12.1363 13.4773 13.4773 13.6861 13.6861 13.9614 13.9614 14.9626 14.9626 15.1258 15.1258 15.2060 15.2060 15.2696 15.2696 15.6748 15.6748 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 0.9112 0.9112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1087 ( 6503 PWs) bands (ev): -31.7003 -31.7003 -16.5591 -16.5591 -16.5531 -16.5531 -12.9127 -12.9127 -11.6909 -11.6909 -11.4956 -11.4956 -8.2551 -8.2551 -8.1376 -8.1376 -7.7429 -7.7429 -7.6670 -7.6670 -7.3795 -7.3795 -7.1313 -7.1313 -3.1856 -3.1856 -3.1213 -3.1213 -1.3904 -1.3904 -1.2840 -1.2840 -1.0645 -1.0645 -1.0361 -1.0361 3.5404 3.5404 3.8420 3.8420 4.6120 4.6120 4.6635 4.6635 5.0351 5.0351 5.0611 5.0611 5.2761 5.2761 5.2974 5.2974 5.7764 5.7764 6.0923 6.0923 6.3039 6.3039 6.4129 6.4129 6.5940 6.5940 6.6905 6.6905 7.0420 7.0420 7.0925 7.0925 7.1348 7.1348 7.3162 7.3162 7.5342 7.5342 7.6986 7.6986 7.9085 7.9085 7.9743 7.9743 8.0417 8.0417 8.1434 8.1434 8.1974 8.1974 8.3094 8.3094 8.4124 8.4124 8.4713 8.4713 8.6234 8.6234 9.2074 9.2074 9.4629 9.4629 9.7122 9.7122 9.9108 9.9108 12.1630 12.1630 13.5858 13.5858 13.6162 13.6162 13.9248 13.9248 14.9435 14.9435 15.0650 15.0650 15.1385 15.1385 15.3320 15.3321 15.5688 15.5689 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 0.6708 0.6708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 6496 PWs) bands (ev): -31.6971 -31.6971 -16.5312 -16.5312 -16.5277 -16.5277 -12.9408 -12.9408 -11.7393 -11.7393 -11.4708 -11.4708 -8.2422 -8.2422 -8.0385 -8.0385 -7.7648 -7.7648 -7.6852 -7.6852 -7.3782 -7.3782 -7.1749 -7.1749 -3.1985 -3.1985 -3.1336 -3.1336 -1.3705 -1.3705 -1.3206 -1.3206 -1.1471 -1.1471 -1.0790 -1.0790 3.2507 3.2507 3.5903 3.5903 4.6260 4.6260 4.8827 4.8827 4.8993 4.8993 4.9454 4.9454 5.0671 5.0671 5.1337 5.1337 5.9002 5.9002 5.9684 5.9684 6.2145 6.2145 6.4656 6.4656 6.5478 6.5478 6.7614 6.7614 6.8497 6.8497 7.0221 7.0221 7.2452 7.2452 7.2945 7.2945 7.3856 7.3856 7.6215 7.6215 7.9213 7.9213 7.9821 7.9821 8.1631 8.1631 8.2039 8.2039 8.2763 8.2763 8.5097 8.5097 8.6265 8.6265 8.6858 8.6858 8.7993 8.7993 9.2620 9.2620 9.3374 9.3374 9.7598 9.7598 10.0332 10.0332 11.7695 11.7695 13.2695 13.2695 13.8587 13.8587 14.2471 14.2471 14.9378 14.9378 15.1748 15.1748 15.5325 15.5325 15.6632 15.6632 15.8847 15.8848 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 0.0581 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1087 ( 6500 PWs) bands (ev): -31.6971 -31.6971 -16.5323 -16.5323 -16.5266 -16.5266 -12.9408 -12.9408 -11.7393 -11.7393 -11.4708 -11.4708 -8.2450 -8.2450 -8.0381 -8.0381 -7.7564 -7.7564 -7.6769 -7.6769 -7.4074 -7.4074 -7.1598 -7.1598 -3.1978 -3.1978 -3.1340 -3.1340 -1.3632 -1.3632 -1.3274 -1.3274 -1.1472 -1.1472 -1.0805 -1.0805 3.2599 3.2599 3.5802 3.5802 4.6334 4.6334 4.8650 4.8650 4.8882 4.8882 4.9260 4.9260 5.1119 5.1119 5.1396 5.1396 5.9020 5.9020 5.9919 5.9919 6.2149 6.2149 6.4694 6.4694 6.5015 6.5015 6.6282 6.6282 6.8750 6.8750 7.1569 7.1569 7.2618 7.2618 7.2961 7.2961 7.3518 7.3518 7.6643 7.6643 7.9489 7.9489 8.0320 8.0320 8.1711 8.1711 8.2094 8.2094 8.2751 8.2751 8.4118 8.4118 8.5110 8.5110 8.7571 8.7571 8.8003 8.8003 9.2513 9.2513 9.3231 9.3231 9.7739 9.7739 10.0214 10.0214 11.7946 11.7946 13.4315 13.4315 13.7439 13.7439 14.0760 14.0760 14.9757 14.9757 15.3388 15.3388 15.4373 15.4373 15.6639 15.6639 15.8425 15.8425 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 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 6531 PWs) bands (ev): -31.6939 -31.6939 -16.5114 -16.5114 -16.5077 -16.5077 -12.9470 -12.9470 -11.7238 -11.7238 -11.5661 -11.5661 -8.0686 -8.0686 -7.9300 -7.9300 -7.9022 -7.9022 -7.5732 -7.5732 -7.3318 -7.3318 -7.0816 -7.0816 -3.3278 -3.3278 -3.2932 -3.2932 -1.5181 -1.5181 -1.4816 -1.4816 -1.3517 -1.3517 -1.2786 -1.2786 2.9200 2.9200 3.4691 3.4691 4.3502 4.3502 4.4043 4.4043 4.4907 4.4907 4.9143 4.9143 5.0534 5.0534 5.4227 5.4227 5.6286 5.6286 6.0999 6.0999 6.1768 6.1768 6.2848 6.2848 6.6808 6.6808 6.7431 6.7431 7.0831 7.0831 7.3488 7.3488 7.4215 7.4215 7.6939 7.6939 7.8564 7.8564 7.9775 7.9775 8.0357 8.0357 8.1402 8.1402 8.2048 8.2048 8.2790 8.2790 8.3133 8.3133 8.4357 8.4357 8.4645 8.4645 8.6954 8.6954 8.7641 8.7641 9.3437 9.3437 9.6324 9.6324 10.6824 10.6824 10.7945 10.7945 12.2101 12.2101 13.1417 13.1417 13.1451 13.1451 14.2100 14.2100 14.6878 14.6878 15.1589 15.1589 15.4722 15.4722 15.5094 15.5094 15.6475 15.6475 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1087 ( 6519 PWs) bands (ev): -31.6939 -31.6939 -16.5123 -16.5123 -16.5068 -16.5068 -12.9470 -12.9470 -11.7238 -11.7238 -11.5661 -11.5661 -8.0699 -8.0699 -7.9300 -7.9300 -7.9002 -7.9002 -7.5732 -7.5732 -7.3326 -7.3326 -7.0814 -7.0814 -3.3279 -3.3279 -3.2929 -3.2929 -1.5144 -1.5144 -1.4818 -1.4818 -1.3547 -1.3547 -1.2800 -1.2800 2.9306 2.9306 3.4529 3.4529 4.3506 4.3506 4.4042 4.4042 4.5023 4.5023 4.9014 4.9014 5.0583 5.0583 5.4268 5.4268 5.6296 5.6296 6.1101 6.1101 6.1722 6.1722 6.2755 6.2755 6.5820 6.5820 6.7436 6.7436 7.2763 7.2763 7.3802 7.3802 7.4752 7.4752 7.6209 7.6209 7.8538 7.8538 7.9312 7.9312 7.9901 7.9901 8.1309 8.1309 8.2275 8.2275 8.2939 8.2939 8.3166 8.3166 8.4236 8.4236 8.4960 8.4960 8.5340 8.5340 8.8321 8.8321 9.3412 9.3412 9.6305 9.6305 10.6851 10.6851 10.7926 10.7926 12.3251 12.3251 13.1500 13.1500 13.1811 13.1811 14.1247 14.1247 14.5184 14.5184 15.0907 15.0907 15.2370 15.2370 15.3065 15.3065 15.8944 15.8944 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 6526 PWs) bands (ev): -31.6908 -31.6908 -16.4877 -16.4877 -16.4841 -16.4841 -12.9719 -12.9719 -11.7874 -11.7874 -11.5279 -11.5279 -8.1135 -8.1135 -7.9377 -7.9377 -7.7154 -7.7154 -7.5730 -7.5730 -7.2937 -7.2937 -7.0561 -7.0561 -3.4170 -3.4170 -3.3539 -3.3539 -1.6050 -1.6050 -1.5726 -1.5726 -1.4880 -1.4880 -1.3659 -1.3659 2.6162 2.6162 3.1903 3.1903 4.2325 4.2325 4.3093 4.3093 4.3669 4.3669 4.8246 4.8246 5.0404 5.0404 5.4301 5.4301 5.6676 5.6676 5.9936 5.9936 6.0667 6.0667 6.3579 6.3579 6.6658 6.6658 6.7830 6.7830 7.1344 7.1344 7.4832 7.4832 7.5827 7.5827 7.7298 7.7298 7.9703 7.9703 8.0057 8.0057 8.1670 8.1670 8.2532 8.2532 8.2787 8.2787 8.3198 8.3198 8.4028 8.4028 8.4835 8.4835 8.6862 8.6862 8.7349 8.7349 8.9238 8.9238 9.5393 9.5393 9.5553 9.5553 11.0052 11.0052 11.1017 11.1017 12.2899 12.2899 12.4702 12.4702 13.2004 13.2004 14.3167 14.3167 14.8258 14.8258 14.9437 14.9437 15.2992 15.2992 15.3289 15.3289 15.4837 15.4837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1087 ( 6520 PWs) bands (ev): -31.6908 -31.6908 -16.4886 -16.4886 -16.4832 -16.4832 -12.9719 -12.9719 -11.7874 -11.7874 -11.5279 -11.5279 -8.1146 -8.1146 -7.9377 -7.9377 -7.7144 -7.7144 -7.5668 -7.5668 -7.3051 -7.3051 -7.0508 -7.0508 -3.4164 -3.4164 -3.3543 -3.3543 -1.6006 -1.6006 -1.5759 -1.5759 -1.4820 -1.4820 -1.3744 -1.3744 2.6256 2.6256 3.1760 3.1760 4.2430 4.2430 4.3121 4.3121 4.3656 4.3656 4.8123 4.8123 5.0465 5.0465 5.4345 5.4345 5.6666 5.6666 5.9883 5.9883 6.0874 6.0874 6.2984 6.2984 6.6604 6.6604 6.7370 6.7370 7.3732 7.3732 7.5301 7.5301 7.5904 7.5904 7.6820 7.6820 7.9467 7.9467 8.0173 8.0173 8.0316 8.0316 8.2431 8.2431 8.2869 8.2869 8.3556 8.3556 8.4024 8.4024 8.4806 8.4806 8.5155 8.5155 8.7470 8.7470 9.0068 9.0068 9.5379 9.5379 9.5537 9.5537 11.0080 11.0080 11.1007 11.1007 12.3345 12.3345 12.7010 12.7010 13.0696 13.0696 14.3620 14.3620 14.6042 14.6043 14.8882 14.8882 14.9581 14.9581 15.3203 15.3203 15.8618 15.8619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 6576 PWs) bands (ev): -31.6876 -31.6876 -16.4656 -16.4656 -16.4619 -16.4619 -12.9944 -12.9944 -11.8431 -11.8431 -11.5001 -11.5001 -8.0468 -8.0468 -8.0456 -8.0456 -7.5986 -7.5986 -7.4601 -7.4601 -7.2518 -7.2518 -6.9923 -6.9923 -3.5121 -3.5121 -3.4941 -3.4941 -1.7785 -1.7785 -1.7640 -1.7640 -1.5461 -1.5461 -1.4412 -1.4412 2.2967 2.2967 2.9146 2.9146 4.0203 4.0203 4.2196 4.2196 4.2649 4.2649 4.7896 4.7896 5.0464 5.0464 5.5402 5.5402 5.5587 5.5587 5.9114 5.9114 5.9389 5.9389 6.4265 6.4265 6.7416 6.7416 6.7867 6.7867 7.1448 7.1448 7.7110 7.7110 7.8372 7.8372 7.8466 7.8466 7.9367 7.9367 8.2445 8.2445 8.3306 8.3306 8.3910 8.3910 8.3980 8.3980 8.4868 8.4868 8.5752 8.5752 8.5900 8.5900 8.5948 8.5948 8.6590 8.6590 9.0705 9.0705 9.6726 9.6726 9.6845 9.6845 11.4935 11.4935 11.5604 11.5604 12.3473 12.3473 12.7094 12.7094 12.7239 12.7239 13.8773 13.8773 14.7952 14.7952 14.8473 14.8473 14.9799 14.9799 15.0485 15.0485 15.2435 15.2435 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 0.9739 0.9739 0.9398 0.9398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1087 ( 6536 PWs) bands (ev): -31.6876 -31.6876 -16.4664 -16.4664 -16.4611 -16.4611 -12.9944 -12.9944 -11.8430 -11.8430 -11.5001 -11.5001 -8.0468 -8.0468 -8.0456 -8.0456 -7.5985 -7.5985 -7.4601 -7.4601 -7.2518 -7.2518 -6.9924 -6.9924 -3.5076 -3.5076 -3.4983 -3.4983 -1.7790 -1.7790 -1.7635 -1.7635 -1.5238 -1.5238 -1.4652 -1.4652 2.3055 2.3055 2.9011 2.9011 4.0347 4.0347 4.2200 4.2200 4.2649 4.2649 4.7762 4.7762 5.0511 5.0511 5.5411 5.5411 5.5590 5.5590 5.9122 5.9122 5.9393 5.9393 6.3551 6.3551 6.7403 6.7403 6.7836 6.7836 7.4107 7.4107 7.7148 7.7148 7.8453 7.8453 7.8483 7.8483 7.9395 7.9395 8.1340 8.1340 8.2479 8.2479 8.3232 8.3232 8.3930 8.3930 8.4417 8.4417 8.4515 8.4515 8.5955 8.5955 8.6466 8.6466 8.6890 8.6890 9.1680 9.1680 9.6725 9.6725 9.6850 9.6850 11.4936 11.4936 11.5605 11.5605 12.5285 12.5285 12.7127 12.7127 12.7281 12.7281 14.0443 14.0443 14.3614 14.3614 14.7997 14.7997 14.9991 14.9991 15.0547 15.0547 15.8207 15.8218 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 0.9742 0.9742 0.9378 0.9378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7219 ev ! total energy = -772.54841862 Ry Harris-Foulkes estimate = -772.54841863 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -371.32291894 Ry hartree contribution = 275.12948360 Ry xc contribution = -237.50206976 Ry ewald contribution = -438.85261598 Ry smearing contrib. (-TS) = -0.00029755 Ry convergence has been achieved in 18 iterations Writing output data file Ba2YxCuO2x3.save init_run : 2.60s CPU 2.71s WALL ( 1 calls) electrons : 120.90s CPU 122.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.09s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 101.35s CPU 102.60s WALL ( 18 calls) sum_band : 16.16s CPU 16.33s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.10s CPU 0.10s WALL ( 19 calls) newd : 3.32s CPU 3.35s WALL ( 19 calls) mix_rho : 0.07s CPU 0.09s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.37s WALL ( 740 calls) cegterg : 96.31s CPU 97.47s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.98s CPU 2.96s WALL ( 360 calls) addusdens : 2.62s CPU 2.64s WALL ( 18 calls) Called by *egterg: h_psi : 46.86s CPU 47.53s WALL ( 1484 calls) s_psi : 7.14s CPU 7.16s WALL ( 1484 calls) g_psi : 0.14s CPU 0.14s WALL ( 1104 calls) cdiaghg : 29.74s CPU 30.21s WALL ( 1464 calls) cegterg:over : 4.67s CPU 4.60s WALL ( 1104 calls) cegterg:upda : 3.90s CPU 3.93s WALL ( 1104 calls) cegterg:last : 1.57s CPU 1.58s WALL ( 360 calls) cdiaghg:chol : 1.72s CPU 1.84s WALL ( 1464 calls) cdiaghg:inve : 1.36s CPU 1.35s WALL ( 1464 calls) cdiaghg:para : 2.54s CPU 2.48s WALL ( 2928 calls) Called by h_psi: h_psi:vloc : 32.14s CPU 32.69s WALL ( 1484 calls) h_psi:vnl : 14.44s CPU 14.57s WALL ( 1484 calls) add_vuspsi : 7.54s CPU 7.63s WALL ( 1484 calls) General routines calbec : 9.72s CPU 9.80s WALL ( 1844 calls) fft : 0.22s CPU 0.21s WALL ( 573 calls) ffts : 0.01s CPU 0.02s WALL ( 148 calls) fftw : 35.15s CPU 35.94s WALL ( 503752 calls) interpolate : 0.05s CPU 0.08s WALL ( 148 calls) Parallel routines fft_scatter : 16.30s CPU 16.75s WALL ( 504473 calls) PWSCF : 2m 9.19s CPU 2m12.57s WALL This run was terminated on: 14: 8:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=