Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:24:25 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 44 27 8 2670 1287 204 Max 46 28 9 2676 1303 209 Sum 1597 973 293 96207 46611 7443 bravais-lattice index = 14 lattice parameter (alat) = 7.8518 a.u. unit-cell volume = 975.9489 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 50.0000 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)= 7.851811 celldm(2)= 1.000000 celldm(3)= 2.016125 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 2.016125 ) 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 0.496001 ) PseudoPot. # 1 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. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 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 0.1653337), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1653337), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1653337), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1653337), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1653337), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1653337), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1653337), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1653337), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1653337), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1653337), 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: 96207 G-vectors FFT dimensions: ( 45, 45, 96) Smooth grid: 46611 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 346, 118) NL pseudopotentials 0.67 Mb ( 173, 254) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2673) G-vector shells 0.01 Mb ( 1340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.49 Mb ( 346, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.91 Mb ( 254, 2, 118) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 97.97586, renormalised to 98.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -741.41166397 Ry Harris-Foulkes estimate = -743.26174094 Ry estimated scf accuracy < 2.44263804 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 4.2 total cpu time spent up to now is 20.3 secs total energy = -740.30347652 Ry Harris-Foulkes estimate = -744.52388145 Ry estimated scf accuracy < 12.49461565 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 5.3 total cpu time spent up to now is 29.8 secs total energy = -742.50097598 Ry Harris-Foulkes estimate = -742.96224934 Ry estimated scf accuracy < 1.68826897 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 3.9 total cpu time spent up to now is 35.7 secs total energy = -742.69424523 Ry Harris-Foulkes estimate = -742.80862308 Ry estimated scf accuracy < 0.41142486 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 3.1 total cpu time spent up to now is 41.2 secs total energy = -742.73440964 Ry Harris-Foulkes estimate = -742.74777688 Ry estimated scf accuracy < 0.04207157 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-05, avg # of iterations = 6.2 total cpu time spent up to now is 50.8 secs total energy = -742.74411521 Ry Harris-Foulkes estimate = -742.74567464 Ry estimated scf accuracy < 0.00386810 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 5.0 total cpu time spent up to now is 59.5 secs total energy = -742.74497609 Ry Harris-Foulkes estimate = -742.74564386 Ry estimated scf accuracy < 0.00168600 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 2.3 total cpu time spent up to now is 64.6 secs total energy = -742.74509355 Ry Harris-Foulkes estimate = -742.74516667 Ry estimated scf accuracy < 0.00016787 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 4.0 total cpu time spent up to now is 72.6 secs total energy = -742.74518930 Ry Harris-Foulkes estimate = -742.74521829 Ry estimated scf accuracy < 0.00008861 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 77.0 secs total energy = -742.74519046 Ry Harris-Foulkes estimate = -742.74519512 Ry estimated scf accuracy < 0.00001789 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 84.6 secs total energy = -742.74519827 Ry Harris-Foulkes estimate = -742.74519848 Ry estimated scf accuracy < 0.00000096 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-10, avg # of iterations = 2.2 total cpu time spent up to now is 89.6 secs total energy = -742.74519815 Ry Harris-Foulkes estimate = -742.74519832 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 3.7 total cpu time spent up to now is 96.5 secs total energy = -742.74519828 Ry Harris-Foulkes estimate = -742.74519830 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-11, avg # of iterations = 3.4 total cpu time spent up to now is 102.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5843 PWs) bands (ev): -42.7525 -42.7525 -42.7350 -42.7350 -42.1935 -42.1935 -42.0435 -42.0435 -20.3998 -20.3998 -20.3599 -20.3599 -20.0217 -20.0217 -19.6885 -19.6885 -18.3989 -18.3989 -18.3726 -18.3726 -18.2351 -18.2351 -18.1773 -18.1773 -18.0631 -18.0631 -17.9295 -17.9295 -17.3847 -17.3847 -17.3111 -17.3111 -17.1126 -17.1126 -11.7669 -11.7669 -7.8361 -7.8361 -6.7088 -6.7088 -6.4331 -6.4331 -6.3516 -6.3516 -6.0315 -6.0315 -0.9813 -0.9813 -0.7399 -0.7399 -0.6807 -0.6807 5.4572 5.4572 6.6994 6.6994 6.7506 6.7506 7.0276 7.0276 7.6279 7.6279 7.6406 7.6406 7.6712 7.6712 7.6950 7.6950 7.7144 7.7144 7.7985 7.7985 8.5450 8.5450 8.6310 8.6310 8.7151 8.7151 9.0650 9.0650 9.1504 9.1504 9.1545 9.1545 9.2111 9.2111 9.5142 9.5142 9.5573 9.5573 9.9568 9.9568 10.8359 10.8359 10.8472 10.8472 12.9074 12.9074 13.0715 13.0715 13.1367 13.1367 13.5054 13.5054 14.5965 14.5965 14.6364 14.6364 15.3010 15.3010 15.3866 15.3866 15.7099 15.7099 16.0445 16.0445 16.4005 16.4005 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 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 0.1653 ( 5820 PWs) bands (ev): -42.7521 -42.7521 -42.7353 -42.7353 -42.1933 -42.1933 -42.0432 -42.0432 -20.4095 -20.4095 -20.3498 -20.3498 -20.0217 -20.0217 -19.6885 -19.6885 -18.3982 -18.3982 -18.3733 -18.3733 -18.2735 -18.2735 -18.1240 -18.1240 -18.0702 -18.0702 -17.9294 -17.9294 -17.4003 -17.4003 -17.3044 -17.3044 -17.1126 -17.1126 -11.7648 -11.7648 -7.8366 -7.8366 -6.7328 -6.7328 -6.4286 -6.4286 -6.3241 -6.3241 -6.0365 -6.0365 -0.9835 -0.9835 -0.7399 -0.7399 -0.6885 -0.6885 5.3813 5.3813 6.6994 6.6994 6.7507 6.7507 7.2102 7.2102 7.6137 7.6137 7.6346 7.6346 7.6684 7.6684 7.7242 7.7242 7.7802 7.7802 7.8560 7.8560 8.4441 8.4441 8.5310 8.5310 8.7656 8.7656 9.0030 9.0030 9.0312 9.0312 9.1734 9.1734 9.2304 9.2304 9.4866 9.4866 9.5309 9.5309 9.9580 9.9580 11.0553 11.0553 11.0648 11.0648 12.7954 12.7954 12.8181 12.8181 12.9212 12.9212 13.5377 13.5377 14.6197 14.6197 14.6564 14.6564 14.6714 14.6714 15.3910 15.3910 16.0386 16.0386 16.2291 16.2291 16.4097 16.4097 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 k = 0.0000 0.1667-0.0000 ( 5808 PWs) bands (ev): -42.7496 -42.7496 -42.7344 -42.7344 -42.1844 -42.1844 -42.0541 -42.0541 -20.4026 -20.4026 -20.3757 -20.3757 -20.0062 -20.0062 -19.7160 -19.7160 -18.4375 -18.4375 -18.3931 -18.3931 -18.2282 -18.2282 -18.2119 -18.2119 -18.0164 -18.0164 -17.9044 -17.9044 -17.3923 -17.3923 -17.3083 -17.3083 -17.1579 -17.1579 -11.7688 -11.7688 -7.6373 -7.6373 -6.6321 -6.6321 -6.3254 -6.3254 -6.2646 -6.2646 -5.9344 -5.9344 -0.9841 -0.9841 -0.7417 -0.7417 -0.6861 -0.6861 5.4571 5.4571 6.3721 6.3721 6.6972 6.6972 6.9619 6.9619 7.0941 7.0941 7.2408 7.2408 7.4634 7.4634 7.5853 7.5853 7.6328 7.6328 7.7480 7.7480 7.9623 7.9623 8.5558 8.5558 8.7699 8.7699 8.9219 8.9219 8.9512 8.9512 8.9689 8.9689 9.1988 9.1988 9.2287 9.2287 9.2497 9.2497 10.4848 10.4848 10.9046 10.9046 11.3446 11.3446 13.1035 13.1035 13.1954 13.1954 13.4514 13.4514 13.9826 13.9826 14.4530 14.4530 14.8596 14.8596 15.3156 15.3156 15.4386 15.4386 15.7904 15.7904 16.4542 16.4542 16.6677 16.6678 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 0.9998 0.9998 0.8417 0.8417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1653 ( 5829 PWs) bands (ev): -42.7494 -42.7494 -42.7349 -42.7349 -42.1844 -42.1844 -42.0544 -42.0544 -20.4118 -20.4118 -20.3664 -20.3664 -20.0061 -20.0061 -19.7158 -19.7158 -18.4376 -18.4376 -18.3930 -18.3930 -18.2685 -18.2685 -18.1686 -18.1686 -18.0160 -18.0160 -17.9022 -17.9022 -17.4029 -17.4029 -17.3046 -17.3046 -17.1577 -17.1577 -11.7671 -11.7671 -7.6377 -7.6377 -6.6477 -6.6477 -6.3243 -6.3243 -6.2458 -6.2458 -5.9367 -5.9367 -0.9855 -0.9855 -0.7410 -0.7410 -0.6928 -0.6928 5.3916 5.3916 6.4903 6.4903 6.6989 6.6989 6.9643 6.9643 7.0984 7.0984 7.2309 7.2309 7.4495 7.4495 7.5899 7.5899 7.6904 7.6904 7.8065 7.8065 7.8657 7.8657 8.4597 8.4597 8.6043 8.6043 8.9214 8.9214 8.9457 8.9457 9.0969 9.0969 9.2201 9.2201 9.2311 9.2311 9.3080 9.3080 10.4737 10.4737 11.1161 11.1161 11.4472 11.4472 12.8546 12.8546 12.9911 12.9911 13.4271 13.4271 13.9980 13.9980 14.4791 14.4791 14.5078 14.5078 14.9276 14.9276 15.6968 15.6968 16.3590 16.3590 16.4646 16.4646 16.7720 16.7720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5808 PWs) bands (ev): -42.7442 -42.7442 -42.7336 -42.7336 -42.1592 -42.1592 -42.0835 -42.0835 -20.4154 -20.4154 -20.4010 -20.4010 -19.9584 -19.9584 -19.7889 -19.7889 -18.4956 -18.4956 -18.4321 -18.4321 -18.2389 -18.2389 -18.2307 -18.2307 -17.9777 -17.9777 -17.8395 -17.8395 -17.3954 -17.3954 -17.3046 -17.3046 -17.2596 -17.2596 -11.7727 -11.7727 -7.2156 -7.2156 -6.5882 -6.5882 -6.1848 -6.1848 -5.9789 -5.9789 -5.6200 -5.6200 -0.9909 -0.9909 -0.7461 -0.7461 -0.6934 -0.6934 5.4540 5.4540 5.7302 5.7302 5.9735 5.9735 6.2594 6.2594 6.6321 6.6321 6.6445 6.6445 6.7683 6.7683 7.1643 7.1643 7.4051 7.4051 7.6529 7.6529 7.6871 7.6871 8.3961 8.3961 8.4822 8.4822 8.5580 8.5580 8.8037 8.8037 8.8671 8.8671 8.9272 8.9272 9.4058 9.4058 9.7689 9.7689 11.0681 11.0681 11.3343 11.3343 12.2519 12.2519 13.0424 13.0424 13.3779 13.3779 14.0918 14.0918 14.4376 14.4376 14.6051 14.6051 14.7789 14.7789 15.5942 15.5942 15.7003 15.7003 15.9919 15.9919 16.2745 16.2745 16.6370 16.6370 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 k = 0.0000 0.3333 0.1653 ( 5834 PWs) bands (ev): -42.7440 -42.7440 -42.7341 -42.7341 -42.1596 -42.1596 -42.0836 -42.0836 -20.4178 -20.4178 -20.3991 -20.3991 -19.9579 -19.9579 -19.7883 -19.7883 -18.4958 -18.4958 -18.4311 -18.4311 -18.2717 -18.2717 -18.1949 -18.1949 -17.9865 -17.9865 -17.8343 -17.8343 -17.3984 -17.3984 -17.3030 -17.3030 -17.2594 -17.2594 -11.7719 -11.7719 -7.2159 -7.2159 -6.5846 -6.5846 -6.1894 -6.1894 -5.9862 -5.9862 -5.6114 -5.6114 -0.9906 -0.9906 -0.7444 -0.7444 -0.6981 -0.6981 5.4075 5.4075 5.7359 5.7359 6.1204 6.1204 6.2982 6.2982 6.6141 6.6141 6.6412 6.6412 6.7946 6.7946 7.1515 7.1515 7.1679 7.1679 7.5032 7.5032 7.7410 7.7410 8.4010 8.4010 8.5729 8.5729 8.5828 8.5828 8.7998 8.7998 8.8757 8.8757 8.8926 8.8926 9.3953 9.3953 9.9896 9.9896 11.2109 11.2109 11.3370 11.3370 12.1888 12.1888 12.9669 12.9669 13.2048 13.2048 14.1208 14.1208 14.3394 14.3394 14.4265 14.4265 14.7640 14.7640 15.5503 15.5503 15.9599 15.9599 16.0247 16.0247 16.2511 16.2511 16.6129 16.6129 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 0.7275 0.7275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5802 PWs) bands (ev): -42.7417 -42.7417 -42.7329 -42.7329 -42.1271 -42.1271 -42.1178 -42.1178 -20.4297 -20.4297 -20.4062 -20.4062 -19.8827 -19.8827 -19.8776 -19.8776 -18.5169 -18.5169 -18.4535 -18.4535 -18.2440 -18.2440 -18.2362 -18.2362 -17.9666 -17.9666 -17.8051 -17.8051 -17.3580 -17.3580 -17.3522 -17.3522 -17.3009 -17.3009 -11.7747 -11.7747 -6.9877 -6.9877 -6.5869 -6.5869 -6.1648 -6.1648 -5.7747 -5.7747 -5.4269 -5.4269 -0.9949 -0.9949 -0.7491 -0.7491 -0.6950 -0.6950 5.1623 5.1623 5.4332 5.4332 5.7498 5.7498 5.8438 5.8438 6.0216 6.0216 6.5397 6.5397 6.6126 6.6126 7.0425 7.0425 7.4665 7.4665 7.6191 7.6191 7.6446 7.6446 8.2516 8.2516 8.4140 8.4140 8.4253 8.4253 8.6968 8.6968 8.8166 8.8166 8.8564 8.8564 9.4857 9.4857 10.3263 10.3263 11.1674 11.1674 11.7149 11.7149 12.6139 12.6139 12.7734 12.7734 13.9119 13.9119 14.0250 14.0250 14.3326 14.3326 14.5147 14.5147 14.9225 14.9225 15.5531 15.5531 15.8338 15.8338 15.9720 15.9720 16.4189 16.4189 16.6157 16.6157 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 k = 0.0000-0.5000 0.1653 ( 5822 PWs) bands (ev): -42.7414 -42.7414 -42.7334 -42.7334 -42.1272 -42.1272 -42.1179 -42.1179 -20.4242 -20.4242 -20.4124 -20.4124 -19.8828 -19.8828 -19.8761 -19.8761 -18.5172 -18.5172 -18.4521 -18.4521 -18.2750 -18.2750 -18.2003 -18.2003 -17.9808 -17.9808 -17.7999 -17.7999 -17.3568 -17.3568 -17.3514 -17.3514 -17.3008 -17.3008 -11.7742 -11.7742 -6.9879 -6.9879 -6.5762 -6.5762 -6.1781 -6.1781 -5.7844 -5.7844 -5.4153 -5.4153 -0.9935 -0.9935 -0.7470 -0.7470 -0.6988 -0.6988 5.1573 5.1573 5.4207 5.4207 5.7265 5.7265 6.0219 6.0219 6.0501 6.0501 6.5524 6.5524 6.6134 6.6134 7.0309 7.0309 7.0635 7.0635 7.4790 7.4790 7.6944 7.6944 8.3576 8.3576 8.4534 8.4534 8.5695 8.5695 8.7571 8.7571 8.7821 8.7821 8.8253 8.8253 9.4449 9.4449 10.5598 10.5598 11.3389 11.3389 11.6335 11.6335 12.5036 12.5036 12.6246 12.6246 13.9416 13.9416 14.0252 14.0252 14.3406 14.3406 14.3901 14.3901 14.9161 14.9161 15.5602 15.5602 15.9366 15.9366 16.0082 16.0082 16.3630 16.3630 16.4738 16.4738 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 k = 0.1667 0.1667-0.0000 ( 5817 PWs) bands (ev): -42.7472 -42.7472 -42.7340 -42.7340 -42.1766 -42.1766 -42.0639 -42.0639 -20.4071 -20.4071 -20.3887 -20.3887 -20.0065 -20.0065 -19.7385 -19.7385 -18.4853 -18.4853 -18.4151 -18.4151 -18.2272 -18.2272 -18.2118 -18.2118 -18.0062 -18.0062 -17.8592 -17.8592 -17.4138 -17.4138 -17.3053 -17.3053 -17.1725 -17.1725 -11.7696 -11.7696 -7.4437 -7.4437 -6.4929 -6.4929 -6.2800 -6.2800 -6.1322 -6.1322 -5.8821 -5.8821 -0.9919 -0.9919 -0.7496 -0.7496 -0.6931 -0.6931 5.4584 5.4584 6.2875 6.2875 6.5216 6.5216 6.6885 6.6885 6.7794 6.7794 6.8631 6.8631 7.3304 7.3304 7.4251 7.4251 7.6204 7.6204 7.6352 7.6352 7.9034 7.9034 7.9728 7.9728 8.4612 8.4612 8.5004 8.5004 8.7163 8.7163 8.9935 8.9935 9.0150 9.0150 9.2866 9.2866 9.4412 9.4412 10.8813 10.8813 11.1699 11.1699 11.6237 11.6237 12.9527 12.9527 13.4378 13.4378 13.8400 13.8400 14.3434 14.3434 14.6304 14.6304 14.8320 14.8320 15.0811 15.0811 15.6494 15.6494 15.9579 15.9579 16.7511 16.7511 17.1510 17.1511 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 k = 0.1667 0.1667 0.1653 ( 5818 PWs) bands (ev): -42.7468 -42.7468 -42.7344 -42.7344 -42.1768 -42.1768 -42.0638 -42.0638 -20.4146 -20.4146 -20.3813 -20.3813 -20.0062 -20.0062 -19.7381 -19.7381 -18.4862 -18.4862 -18.4146 -18.4146 -18.2575 -18.2575 -18.1806 -18.1806 -18.0061 -18.0061 -17.8569 -17.8569 -17.4191 -17.4191 -17.3041 -17.3041 -17.1724 -17.1724 -11.7683 -11.7683 -7.4441 -7.4441 -6.5081 -6.5081 -6.2734 -6.2734 -6.1148 -6.1148 -5.8900 -5.8900 -0.9924 -0.9924 -0.7482 -0.7482 -0.6984 -0.6984 5.4027 5.4027 6.4139 6.4139 6.5957 6.5957 6.6949 6.6949 6.7786 6.7786 6.8583 6.8583 7.2057 7.2057 7.4284 7.4284 7.5641 7.5641 7.7017 7.7017 7.8058 7.8058 7.8901 7.8901 8.3738 8.3738 8.5007 8.5007 8.7889 8.7889 9.0197 9.0197 9.0411 9.0411 9.4052 9.4052 9.5082 9.5082 10.8863 10.8863 11.2831 11.2831 11.7210 11.7210 12.7893 12.7893 13.2294 13.2294 13.8140 13.8140 14.3508 14.3508 14.3919 14.3919 14.7131 14.7131 14.8594 14.8594 15.8656 15.8656 16.4633 16.4633 16.9172 16.9172 17.1527 17.1527 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 0.3034 0.3034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5815 PWs) bands (ev): -42.7421 -42.7421 -42.7331 -42.7331 -42.1549 -42.1549 -42.0894 -42.0894 -20.4290 -20.4290 -20.4028 -20.4028 -20.0001 -20.0001 -19.7914 -19.7914 -18.5654 -18.5654 -18.4484 -18.4484 -18.2409 -18.2409 -18.1989 -18.1989 -17.9927 -17.9927 -17.7827 -17.7827 -17.4457 -17.4457 -17.3010 -17.3010 -17.2091 -17.2091 -11.7712 -11.7712 -7.0312 -7.0312 -6.4031 -6.4031 -6.0087 -6.0087 -5.9791 -5.9791 -5.6099 -5.6099 -1.0070 -1.0070 -0.7650 -0.7650 -0.7073 -0.7073 5.4585 5.4585 5.6186 5.6186 6.0062 6.0062 6.1475 6.1475 6.3724 6.3724 6.4491 6.4491 6.5634 6.5634 6.6311 6.6311 7.4541 7.4541 7.5827 7.5827 7.6561 7.6561 7.7312 7.7312 8.0602 8.0602 8.1431 8.1431 8.5653 8.5653 8.6564 8.6564 9.3000 9.3000 9.4443 9.4443 9.9579 9.9579 11.3464 11.3464 11.6847 11.6847 12.4583 12.4583 12.6044 12.6044 13.8620 13.8620 14.3594 14.3594 14.5889 14.5889 14.7399 14.7399 15.0266 15.0266 15.4901 15.4901 15.7240 15.7240 16.0696 16.0696 16.6657 16.6657 17.0729 17.0729 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 k = 0.1667 0.3333 0.1653 ( 5819 PWs) bands (ev): -42.7417 -42.7417 -42.7336 -42.7336 -42.1551 -42.1551 -42.0893 -42.0893 -20.4257 -20.4257 -20.4066 -20.4066 -19.9999 -19.9999 -19.7903 -19.7903 -18.5663 -18.5663 -18.4473 -18.4473 -18.2517 -18.2517 -18.1874 -18.1874 -17.9976 -17.9976 -17.7816 -17.7816 -17.4431 -17.4431 -17.3011 -17.3011 -17.2093 -17.2093 -11.7708 -11.7708 -7.0314 -7.0314 -6.3990 -6.3990 -6.0144 -6.0144 -5.9797 -5.9797 -5.6088 -5.6088 -1.0055 -1.0055 -0.7620 -0.7620 -0.7104 -0.7104 5.4202 5.4202 5.6250 5.6250 6.1177 6.1177 6.1744 6.1744 6.4159 6.4159 6.5318 6.5318 6.5617 6.5617 6.6236 6.6236 7.1193 7.1193 7.3608 7.3608 7.6416 7.6416 7.7405 7.7405 8.0159 8.0159 8.2321 8.2321 8.7077 8.7077 8.7715 8.7715 9.2989 9.2989 9.4293 9.4293 10.1517 10.1517 11.4154 11.4154 11.6868 11.6868 12.4399 12.4399 12.5526 12.5526 13.7137 13.7137 14.3138 14.3138 14.3873 14.3873 14.7317 14.7317 15.0115 15.0115 15.4493 15.4493 15.6784 15.6784 16.4256 16.4256 16.8510 16.8510 17.0475 17.0475 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 k = 0.1667-0.5000 0.0000 ( 5840 PWs) bands (ev): -42.7398 -42.7398 -42.7328 -42.7328 -42.1268 -42.1268 -42.1198 -42.1198 -20.4440 -20.4440 -20.4063 -20.4063 -19.9909 -19.9909 -19.8243 -19.8243 -18.5989 -18.5989 -18.4643 -18.4643 -18.2432 -18.2432 -18.1968 -18.1968 -17.9865 -17.9865 -17.7513 -17.7513 -17.4536 -17.4536 -17.2993 -17.2993 -17.2326 -17.2326 -11.7721 -11.7721 -6.8074 -6.8074 -6.4003 -6.4003 -5.9866 -5.9866 -5.7759 -5.7759 -5.4179 -5.4179 -1.0142 -1.0142 -0.7725 -0.7725 -0.7145 -0.7145 5.0591 5.0591 5.4401 5.4401 5.7545 5.7545 5.9050 5.9050 6.0053 6.0053 6.0191 6.0191 6.4466 6.4466 6.4493 6.4493 7.5052 7.5052 7.5297 7.5297 7.6477 7.6477 7.6540 7.6540 7.9487 7.9487 8.0325 8.0325 8.4261 8.4261 8.5958 8.5958 9.4140 9.4140 9.4263 9.4263 10.4826 10.4826 11.4114 11.4114 12.0492 12.0492 12.2096 12.2096 12.9691 12.9691 14.2245 14.2245 14.3965 14.3965 14.4875 14.4875 14.7939 14.7939 15.1619 15.1619 15.7252 15.7252 15.8728 15.8728 16.2529 16.2529 16.5443 16.5443 17.0644 17.0645 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 k = 0.1667-0.5000 0.1653 ( 5822 PWs) bands (ev): -42.7392 -42.7392 -42.7331 -42.7331 -42.1266 -42.1266 -42.1197 -42.1197 -20.4376 -20.4376 -20.4134 -20.4134 -19.9907 -19.9907 -19.8228 -19.8228 -18.5998 -18.5998 -18.4630 -18.4630 -18.2504 -18.2504 -18.1880 -18.1880 -17.9951 -17.9951 -17.7513 -17.7513 -17.4477 -17.4477 -17.2992 -17.2992 -17.2329 -17.2329 -11.7720 -11.7720 -6.8075 -6.8075 -6.3887 -6.3887 -6.0011 -6.0011 -5.7792 -5.7792 -5.4140 -5.4140 -1.0115 -1.0115 -0.7685 -0.7685 -0.7167 -0.7167 5.0569 5.0569 5.4331 5.4331 5.7291 5.7291 5.9896 5.9896 6.0101 6.0101 6.1332 6.1332 6.4482 6.4482 6.5209 6.5209 7.0211 7.0211 7.3276 7.3276 7.6125 7.6125 7.6955 7.6955 7.9625 7.9625 8.0899 8.0899 8.6892 8.6892 8.7132 8.7132 9.3767 9.3767 9.4235 9.4235 10.6681 10.6681 11.4693 11.4693 12.0332 12.0332 12.1883 12.1883 12.8338 12.8338 14.2291 14.2291 14.4198 14.4198 14.5013 14.5013 14.6346 14.6346 15.1521 15.1521 15.7093 15.7093 15.9127 15.9127 16.1077 16.1077 16.8701 16.8701 16.9812 16.9812 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 k = 0.3333 0.3333-0.0000 ( 5830 PWs) bands (ev): -42.7375 -42.7375 -42.7323 -42.7323 -42.1426 -42.1426 -42.1048 -42.1048 -20.4577 -20.4577 -20.4054 -20.4054 -20.0718 -20.0718 -19.8084 -19.8084 -18.6723 -18.6723 -18.4748 -18.4748 -18.2383 -18.2383 -18.1615 -18.1615 -18.0042 -18.0042 -17.7257 -17.7257 -17.4757 -17.4757 -17.2976 -17.2976 -17.1529 -17.1529 -11.7683 -11.7683 -6.6349 -6.6349 -6.0443 -6.0443 -5.9463 -5.9463 -5.6643 -5.6643 -5.5548 -5.5548 -1.0385 -1.0385 -0.8028 -0.8028 -0.7343 -0.7343 5.3927 5.3927 5.4165 5.4165 5.4629 5.4629 5.6409 5.6409 6.0575 6.0575 6.1859 6.1859 6.2771 6.2771 6.3853 6.3853 6.5572 6.5572 6.7158 6.7158 7.0702 7.0702 7.5737 7.5737 7.6684 7.6684 8.1414 8.1414 8.2493 8.2493 8.6336 8.6336 9.4843 9.4843 9.8592 9.8592 10.5051 10.5051 11.5504 11.5504 12.0410 12.0410 12.2748 12.2748 13.2282 13.2282 14.5377 14.5377 14.6270 14.6270 14.9145 14.9145 15.3215 15.3215 15.4323 15.4323 15.6065 15.6065 15.7947 15.7947 16.3658 16.3658 16.3923 16.3923 17.7247 17.7247 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 0.3236 0.3236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1653 ( 5840 PWs) bands (ev): -42.7373 -42.7373 -42.7328 -42.7328 -42.1427 -42.1427 -42.1048 -42.1048 -20.4510 -20.4510 -20.4127 -20.4127 -20.0718 -20.0718 -19.8065 -19.8065 -18.6731 -18.6731 -18.4737 -18.4737 -18.2334 -18.2334 -18.1710 -18.1710 -18.0071 -18.0071 -17.7280 -17.7280 -17.4666 -17.4666 -17.2978 -17.2978 -17.1533 -17.1533 -11.7686 -11.7686 -6.6350 -6.6350 -6.0392 -6.0392 -5.9351 -5.9351 -5.6706 -5.6706 -5.5688 -5.5688 -1.0344 -1.0344 -0.7971 -0.7971 -0.7346 -0.7346 5.3881 5.3881 5.4160 5.4160 5.4612 5.4612 5.5970 5.5970 6.1797 6.1797 6.2254 6.2254 6.4028 6.4028 6.4419 6.4419 6.5672 6.5672 6.7104 6.7104 7.0477 7.0477 7.1618 7.1618 7.1987 7.1987 8.2849 8.2849 8.6016 8.6016 8.7514 8.7514 9.5017 9.5017 9.8465 9.8465 10.6433 10.6433 11.4723 11.4723 12.0130 12.0130 12.3995 12.3995 13.2783 13.2783 14.3767 14.3767 14.5482 14.5482 14.8403 14.8403 15.3266 15.3266 15.4262 15.4262 15.5998 15.5998 15.6172 15.6172 16.4991 16.4991 16.6604 16.6604 17.4770 17.4770 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 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5842 PWs) bands (ev): -42.7352 -42.7352 -42.7321 -42.7321 -42.1257 -42.1257 -42.1233 -42.1233 -20.4725 -20.4725 -20.4065 -20.4065 -20.1041 -20.1041 -19.8206 -19.8206 -18.7160 -18.7160 -18.4874 -18.4874 -18.2347 -18.2347 -18.1484 -18.1484 -18.0070 -18.0070 -17.7201 -17.7201 -17.4671 -17.4671 -17.2961 -17.2961 -17.1341 -17.1341 -11.7668 -11.7668 -6.4183 -6.4183 -6.0075 -6.0075 -5.7758 -5.7758 -5.6077 -5.6077 -5.3953 -5.3953 -1.0538 -1.0538 -0.8217 -0.8217 -0.7476 -0.7476 4.8562 4.8562 5.3028 5.3028 5.4310 5.4310 5.4522 5.4522 5.7615 5.7615 5.9797 5.9797 6.0448 6.0448 6.1742 6.1742 6.3389 6.3389 6.6545 6.6545 6.8186 6.8186 7.6163 7.6163 7.6443 7.6443 8.0388 8.0388 8.2203 8.2203 8.4995 8.4995 9.6665 9.6665 9.9739 9.9739 11.0003 11.0003 11.5640 11.5640 11.6686 11.6686 12.4495 12.4495 13.8192 13.8192 14.5686 14.5686 14.8974 14.8974 15.2619 15.2619 15.4679 15.4679 15.6224 15.6224 15.7850 15.7850 16.0138 16.0138 16.0983 16.0983 16.8297 16.8297 17.6061 17.6061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1653 ( 5840 PWs) bands (ev): -42.7348 -42.7348 -42.7324 -42.7324 -42.1256 -42.1256 -42.1233 -42.1233 -20.4655 -20.4655 -20.4144 -20.4144 -20.1041 -20.1041 -19.8183 -19.8183 -18.7166 -18.7166 -18.4864 -18.4864 -18.2246 -18.2246 -18.1653 -18.1653 -18.0102 -18.0102 -17.7216 -17.7216 -17.4565 -17.4565 -17.2961 -17.2961 -17.1344 -17.1344 -11.7675 -11.7675 -6.4184 -6.4184 -5.9937 -5.9937 -5.7665 -5.7665 -5.6248 -5.6248 -5.4070 -5.4070 -1.0483 -1.0483 -0.8145 -0.8145 -0.7464 -0.7464 4.8563 4.8563 5.3057 5.3057 5.3775 5.3775 5.4620 5.4620 5.7342 5.7342 5.9859 5.9859 6.2321 6.2321 6.2559 6.2559 6.4486 6.4486 6.6525 6.6525 6.9033 6.9033 7.0371 7.0371 7.1105 7.1105 8.2770 8.2770 8.5784 8.5784 8.6525 8.6525 9.6634 9.6634 9.9731 9.9731 11.0902 11.0902 11.4558 11.4558 11.6551 11.6551 12.6560 12.6560 13.8117 13.8117 14.6475 14.6475 14.8557 14.8557 15.2061 15.2061 15.3143 15.3143 15.6292 15.6292 15.7910 15.7910 15.9645 15.9645 16.0052 16.0052 16.7641 16.7641 17.5831 17.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5832 PWs) bands (ev): -42.7331 -42.7331 -42.7314 -42.7314 -42.1251 -42.1251 -42.1250 -42.1250 -20.4869 -20.4869 -20.4061 -20.4061 -20.1520 -20.1520 -19.8276 -19.8276 -18.7626 -18.7626 -18.4991 -18.4991 -18.2284 -18.2284 -18.1288 -18.1288 -18.0156 -18.0156 -17.7290 -17.7290 -17.4482 -17.4482 -17.2945 -17.2945 -17.0960 -17.0960 -11.7642 -11.7642 -6.2052 -6.2052 -5.8323 -5.8323 -5.7426 -5.7426 -5.4354 -5.4354 -5.3503 -5.3503 -1.0741 -1.0741 -0.8460 -0.8460 -0.7628 -0.7628 4.7561 4.7561 4.7590 4.7590 5.2152 5.2152 5.4413 5.4413 5.7160 5.7160 5.8183 5.8183 5.9007 5.9007 6.0783 6.0783 6.1060 6.1060 6.1184 6.1184 6.5640 6.5640 7.6310 7.6310 7.6541 7.6541 8.0623 8.0623 8.0713 8.0713 8.3950 8.3950 9.8728 9.8728 10.1543 10.1543 11.4256 11.4256 11.4631 11.4631 11.5853 11.5853 12.3825 12.3825 14.6750 14.6750 14.7398 14.7398 15.1658 15.1658 15.4841 15.4841 15.6306 15.6306 15.8450 15.8450 15.8862 15.8862 15.9081 15.9081 16.0988 16.0988 17.7331 17.7331 17.7839 17.7839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1653 ( 5848 PWs) bands (ev): -42.7328 -42.7328 -42.7319 -42.7319 -42.1252 -42.1252 -42.1251 -42.1251 -20.4798 -20.4798 -20.4142 -20.4142 -20.1520 -20.1520 -19.8249 -19.8249 -18.7631 -18.7631 -18.4983 -18.4983 -18.2105 -18.2105 -18.1591 -18.1591 -18.0160 -18.0160 -17.7280 -17.7280 -17.4376 -17.4376 -17.2945 -17.2945 -17.0961 -17.0961 -11.7652 -11.7652 -6.2052 -6.2052 -5.8170 -5.8170 -5.7272 -5.7272 -5.4544 -5.4544 -5.3695 -5.3695 -1.0671 -1.0671 -0.8374 -0.8374 -0.7598 -0.7598 4.7568 4.7568 4.7597 4.7597 5.1445 5.1445 5.4715 5.4715 5.7129 5.7129 5.7633 5.7633 5.9039 5.9039 6.0947 6.0947 6.3058 6.3058 6.3223 6.3223 6.7084 6.7084 6.9932 6.9932 7.0060 7.0060 8.3183 8.3183 8.5296 8.5296 8.5448 8.5448 9.8640 9.8640 10.1647 10.1647 11.3709 11.3709 11.4158 11.4158 11.4889 11.4889 12.7967 12.7967 14.7813 14.7813 14.8480 14.8480 15.1139 15.1139 15.4808 15.4808 15.6232 15.6232 15.6820 15.6820 15.7237 15.7237 15.9313 15.9313 16.0833 16.0833 16.5511 16.5511 17.8053 17.8054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.2181 ev ! total energy = -742.74519829 Ry Harris-Foulkes estimate = -742.74519829 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.79410628 Ry hartree contribution = 176.18216855 Ry xc contribution = -132.83823679 Ry ewald contribution = -540.29475704 Ry smearing contrib. (-TS) = -0.00026673 Ry convergence has been achieved in 14 iterations Writing output data file KNb4O5F.save init_run : 2.61s CPU 2.73s WALL ( 1 calls) electrons : 95.68s CPU 97.40s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.24s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 83.10s CPU 84.17s WALL ( 14 calls) sum_band : 10.84s CPU 10.97s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 1.69s CPU 1.70s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 580 calls) cegterg : 80.10s CPU 81.06s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.94s WALL ( 280 calls) addusdens : 1.18s CPU 1.19s WALL ( 14 calls) Called by *egterg: h_psi : 37.96s CPU 38.28s WALL ( 1306 calls) s_psi : 4.63s CPU 4.70s WALL ( 1306 calls) g_psi : 0.08s CPU 0.11s WALL ( 1006 calls) cdiaghg : 28.18s CPU 28.50s WALL ( 1286 calls) cegterg:over : 3.94s CPU 3.91s WALL ( 1006 calls) cegterg:upda : 3.18s CPU 3.35s WALL ( 1006 calls) cegterg:last : 1.16s CPU 1.17s WALL ( 280 calls) cdiaghg:chol : 1.74s CPU 1.76s WALL ( 1286 calls) cdiaghg:inve : 1.28s CPU 1.30s WALL ( 1286 calls) cdiaghg:para : 2.20s CPU 2.37s WALL ( 2572 calls) Called by h_psi: h_psi:vloc : 27.68s CPU 28.04s WALL ( 1306 calls) h_psi:vnl : 10.06s CPU 10.03s WALL ( 1306 calls) add_vuspsi : 5.20s CPU 5.25s WALL ( 1306 calls) General routines calbec : 6.64s CPU 6.61s WALL ( 1586 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.00s CPU 0.02s WALL ( 116 calls) fftw : 30.66s CPU 31.05s WALL ( 415248 calls) interpolate : 0.05s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 12.84s CPU 13.19s WALL ( 415813 calls) PWSCF : 1m43.10s CPU 1m46.24s WALL This run was terminated on: 18:26:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=