Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11:45 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 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 66 40 11 2990 1445 223 Max 67 41 12 2997 1459 228 Sum 2399 1475 427 107769 52271 8131 bravais-lattice index = 14 lattice parameter (alat) = 7.9066 a.u. unit-cell volume = 1093.9471 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 7.906614 celldm(2)= 1.485660 celldm(3)= 1.489723 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 1.485660 0.000000 ) a(3) = ( 0.000000 0.000000 1.489723 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.673102 -0.000000 ) b(3) = ( 0.000000 0.000000 0.671266 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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) H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7428298 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7448614 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7428298 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7448614 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1678165), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3356329), wk = 0.0104167 k( 4) = ( 0.0000000 0.1682754 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1682754 0.1678165), wk = 0.0416667 k( 6) = ( 0.0000000 0.1682754 -0.3356329), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3365508 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3365508 0.1678165), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3365508 -0.3356329), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1678165), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3356329), wk = 0.0208333 k( 13) = ( 0.1666667 0.1682754 -0.0000000), wk = 0.0208333 k( 14) = ( 0.1666667 0.1682754 0.1678165), wk = 0.0416667 k( 15) = ( 0.1666667 0.1682754 -0.3356329), wk = 0.0208333 k( 16) = ( 0.1666667 -0.3365508 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3365508 0.1678165), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3365508 -0.3356329), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1678165), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3356329), wk = 0.0208333 k( 22) = ( 0.3333333 0.1682754 -0.0000000), wk = 0.0208333 k( 23) = ( 0.3333333 0.1682754 0.1678165), wk = 0.0416667 k( 24) = ( 0.3333333 0.1682754 -0.3356329), wk = 0.0208333 k( 25) = ( 0.3333333 -0.3365508 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3365508 0.1678165), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3365508 -0.3356329), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1678165), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3356329), wk = 0.0104167 k( 31) = ( -0.5000000 0.1682754 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1682754 0.1678165), wk = 0.0416667 k( 33) = ( -0.5000000 0.1682754 -0.3356329), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3365508 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3365508 0.1678165), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3365508 -0.3356329), wk = 0.0104167 k( 37) = ( -0.1666667 0.1682754 -0.0000000), wk = 0.0208333 k( 38) = ( -0.1666667 0.1682754 -0.1678165), wk = 0.0416667 k( 39) = ( -0.1666667 0.1682754 0.3356329), wk = 0.0208333 k( 40) = ( -0.3333333 0.1682754 0.0000000), wk = 0.0208333 k( 41) = ( -0.3333333 0.1682754 -0.1678165), wk = 0.0416667 k( 42) = ( -0.3333333 0.1682754 0.3356329), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0208333 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0208333 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( -0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 38) = ( -0.1666667 0.2500000 -0.2500000), wk = 0.0416667 k( 39) = ( -0.1666667 0.2500000 0.5000000), wk = 0.0208333 k( 40) = ( -0.3333333 0.2500000 -0.0000000), wk = 0.0208333 k( 41) = ( -0.3333333 0.2500000 -0.2500000), wk = 0.0416667 k( 42) = ( -0.3333333 0.2500000 0.5000000), wk = 0.0208333 Dense grid: 107769 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 52271 G-vectors FFT dimensions: ( 36, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 390, 76) NL pseudopotentials 0.40 Mb ( 195, 136) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2992) G-vector shells 0.01 Mb ( 1529) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 390, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99988, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 12.6 secs total energy = -338.44852547 Ry Harris-Foulkes estimate = -339.58070464 Ry estimated scf accuracy < 1.66916058 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 3.4 total cpu time spent up to now is 22.8 secs total energy = -338.90980008 Ry Harris-Foulkes estimate = -339.43345165 Ry estimated scf accuracy < 1.01643166 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 2.9 total cpu time spent up to now is 30.0 secs total energy = -339.08997173 Ry Harris-Foulkes estimate = -339.09426081 Ry estimated scf accuracy < 0.01394347 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.18E-05, avg # of iterations = 5.9 total cpu time spent up to now is 44.1 secs total energy = -339.11695436 Ry Harris-Foulkes estimate = -339.12640709 Ry estimated scf accuracy < 0.03150993 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 3.0 total cpu time spent up to now is 51.3 secs total energy = -339.11740035 Ry Harris-Foulkes estimate = -339.11918585 Ry estimated scf accuracy < 0.00792879 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 2.6 total cpu time spent up to now is 57.7 secs total energy = -339.11704021 Ry Harris-Foulkes estimate = -339.11792070 Ry estimated scf accuracy < 0.00285334 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 2.6 total cpu time spent up to now is 64.2 secs total energy = -339.11716591 Ry Harris-Foulkes estimate = -339.11735066 Ry estimated scf accuracy < 0.00041779 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 4.1 total cpu time spent up to now is 73.2 secs total energy = -339.11734027 Ry Harris-Foulkes estimate = -339.11734574 Ry estimated scf accuracy < 0.00001195 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.8 total cpu time spent up to now is 80.4 secs total energy = -339.11734296 Ry Harris-Foulkes estimate = -339.11734479 Ry estimated scf accuracy < 0.00000258 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 3.4 total cpu time spent up to now is 91.0 secs total energy = -339.11734441 Ry Harris-Foulkes estimate = -339.11734784 Ry estimated scf accuracy < 0.00000832 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 99.9 secs total energy = -339.11734533 Ry Harris-Foulkes estimate = -339.11734543 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 105.2 secs total energy = -339.11734531 Ry Harris-Foulkes estimate = -339.11734534 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.2 total cpu time spent up to now is 112.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6497 PWs) bands (ev): -22.9805 -22.9805 -22.7848 -22.7848 -22.4889 -22.4889 -22.4445 -22.4445 -21.0923 -21.0923 -21.0585 -21.0585 -20.5415 -20.5415 -20.4694 -20.4694 -9.4219 -9.4219 -9.1272 -9.1272 -9.1164 -9.1164 -9.1121 -9.1121 -8.4166 -8.4166 -8.1410 -8.1410 -7.5883 -7.5883 -7.2975 -7.2975 -4.6452 -4.6452 -4.6220 -4.6220 -4.0996 -4.0996 -3.9135 -3.9135 -3.8597 -3.8597 -3.4470 -3.4470 -3.2253 -3.2253 -3.2058 -3.2058 -3.1565 -3.1565 -3.1280 -3.1280 -2.9843 -2.9843 -2.9598 -2.9598 -2.9280 -2.9280 -2.8310 -2.8310 -2.7140 -2.7140 -2.4632 -2.4632 4.4032 4.4032 8.2931 8.2931 8.6267 8.6267 8.8075 8.8075 9.0124 9.0124 9.6627 9.6627 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 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 0.1678 ( 6505 PWs) bands (ev): -22.9229 -22.9229 -22.7454 -22.7454 -22.5816 -22.5816 -22.5093 -22.5093 -21.0135 -21.0135 -20.9361 -20.9361 -20.6216 -20.6216 -20.5329 -20.5329 -9.3812 -9.3812 -9.1731 -9.1731 -9.1156 -9.1156 -9.1126 -9.1126 -8.2928 -8.2928 -8.0551 -8.0551 -7.7069 -7.7069 -7.4732 -7.4732 -4.6123 -4.6123 -4.4393 -4.4393 -4.2337 -4.2337 -3.8976 -3.8976 -3.6810 -3.6810 -3.3868 -3.3868 -3.2872 -3.2872 -3.2155 -3.2155 -3.1542 -3.1542 -3.1496 -3.1496 -3.0546 -3.0546 -3.0281 -3.0281 -2.8532 -2.8532 -2.8336 -2.8336 -2.7661 -2.7661 -2.5338 -2.5338 4.8200 4.8200 7.3231 7.3231 8.2798 8.2798 8.6383 8.6383 9.6267 9.6267 10.1019 10.1019 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 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 0.0000-0.3356 ( 6518 PWs) bands (ev): -22.7684 -22.7684 -22.7684 -22.7684 -22.6391 -22.6391 -22.6391 -22.6391 -20.8138 -20.8138 -20.8138 -20.8138 -20.7117 -20.7117 -20.7117 -20.7117 -9.2797 -9.2797 -9.2797 -9.2797 -9.1140 -9.1140 -9.1140 -9.1140 -7.9926 -7.9926 -7.9926 -7.9926 -7.8107 -7.8107 -7.8107 -7.8107 -4.4834 -4.4834 -4.4834 -4.4834 -4.0193 -4.0193 -4.0193 -4.0193 -3.5006 -3.5006 -3.5006 -3.5006 -3.2523 -3.2523 -3.2523 -3.2523 -3.1506 -3.1506 -3.1506 -3.1506 -3.1028 -3.1028 -3.1028 -3.1028 -2.8156 -2.8156 -2.8156 -2.8156 -2.7124 -2.7124 -2.7124 -2.7124 5.9020 5.9020 5.9020 5.9020 8.3440 8.3440 8.3440 8.3440 9.9668 9.9668 9.9668 9.9668 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 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 0.1683-0.0000 ( 6498 PWs) bands (ev): -22.9549 -22.9549 -22.8180 -22.8180 -22.4784 -22.4784 -22.4484 -22.4484 -21.0867 -21.0867 -21.0628 -21.0628 -20.5317 -20.5317 -20.4807 -20.4807 -9.3893 -9.3893 -9.2020 -9.2020 -9.1060 -9.1060 -9.0819 -9.0819 -8.3757 -8.3757 -8.1811 -8.1811 -7.5512 -7.5512 -7.3461 -7.3461 -4.6107 -4.6107 -4.6064 -4.6064 -4.0062 -4.0062 -3.8261 -3.8261 -3.7919 -3.7919 -3.4212 -3.4212 -3.3619 -3.3619 -3.2745 -3.2745 -3.2386 -3.2386 -3.1169 -3.1169 -3.0604 -3.0604 -2.9912 -2.9912 -2.9586 -2.9586 -2.7704 -2.7704 -2.7118 -2.7118 -2.4933 -2.4933 4.8032 4.8032 7.1288 7.1288 8.8001 8.8001 9.0383 9.0383 9.8224 9.8224 9.9337 9.9337 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 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 0.1683 0.1678 ( 6538 PWs) bands (ev): -22.8999 -22.8999 -22.7764 -22.7764 -22.5666 -22.5666 -22.5173 -22.5173 -21.0027 -21.0027 -20.9483 -20.9483 -20.6078 -20.6078 -20.5454 -20.5454 -9.3517 -9.3517 -9.1933 -9.1933 -9.1421 -9.1421 -9.0973 -9.0973 -8.2562 -8.2562 -8.0889 -8.0889 -7.6724 -7.6724 -7.5075 -7.5075 -4.5669 -4.5669 -4.4519 -4.4519 -4.1545 -4.1545 -3.8418 -3.8418 -3.7041 -3.7041 -3.3778 -3.3778 -3.3666 -3.3666 -3.2810 -3.2810 -3.2294 -3.2294 -3.1151 -3.1151 -3.0813 -3.0813 -3.0320 -3.0320 -2.9206 -2.9206 -2.7797 -2.7797 -2.7256 -2.7256 -2.5477 -2.5477 5.1745 5.1745 7.2669 7.2669 7.5328 7.5328 8.6789 8.6789 9.9459 9.9459 10.3942 10.3943 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 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 0.1683-0.3356 ( 6528 PWs) bands (ev): -22.7560 -22.7560 -22.7560 -22.7560 -22.6520 -22.6520 -22.6520 -22.6520 -20.8095 -20.8095 -20.8095 -20.8095 -20.7160 -20.7160 -20.7160 -20.7160 -9.2593 -9.2593 -9.2593 -9.2593 -9.1353 -9.1353 -9.1353 -9.1353 -7.9674 -7.9674 -7.9674 -7.9674 -7.8284 -7.8284 -7.8284 -7.8284 -4.4233 -4.4233 -4.4233 -4.4233 -4.0802 -4.0802 -4.0802 -4.0802 -3.4965 -3.4965 -3.4965 -3.4965 -3.2535 -3.2535 -3.2535 -3.2535 -3.2187 -3.2187 -3.2187 -3.2187 -3.1040 -3.1040 -3.1040 -3.1040 -2.7975 -2.7975 -2.7975 -2.7975 -2.6839 -2.6839 -2.6839 -2.6839 6.1669 6.1669 6.1669 6.1669 7.7822 7.7822 7.7822 7.7822 10.4443 10.4443 10.4443 10.4443 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 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 = 0.0000-0.3366 0.0000 ( 6522 PWs) bands (ev): -22.8899 -22.8899 -22.8899 -22.8899 -22.4604 -22.4604 -22.4604 -22.4604 -21.0741 -21.0741 -21.0741 -21.0741 -20.5069 -20.5069 -20.5069 -20.5069 -9.3047 -9.3047 -9.3047 -9.3047 -9.0858 -9.0858 -9.0858 -9.0858 -8.2779 -8.2779 -8.2779 -8.2779 -7.4544 -7.4544 -7.4544 -7.4544 -4.5858 -4.5858 -4.5858 -4.5858 -3.7518 -3.7518 -3.7518 -3.7518 -3.6442 -3.6442 -3.6442 -3.6442 -3.3578 -3.3578 -3.3578 -3.3578 -3.3322 -3.3322 -3.3322 -3.3322 -3.0133 -3.0133 -3.0133 -3.0133 -2.8872 -2.8872 -2.8872 -2.8872 -2.5751 -2.5751 -2.5751 -2.5751 5.8181 5.8181 5.8181 5.8181 9.1582 9.1582 9.1582 9.1582 9.6524 9.6524 9.6524 9.6524 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 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 = 0.0000-0.3366 0.1678 ( 6524 PWs) bands (ev): -22.8415 -22.8415 -22.8415 -22.8415 -22.5391 -22.5391 -22.5391 -22.5391 -20.9761 -20.9761 -20.9761 -20.9761 -20.5760 -20.5760 -20.5760 -20.5760 -9.2765 -9.2765 -9.2765 -9.2765 -9.1166 -9.1166 -9.1166 -9.1166 -8.1709 -8.1709 -8.1709 -8.1709 -7.5900 -7.5900 -7.5900 -7.5900 -4.4927 -4.4927 -4.4927 -4.4927 -3.9380 -3.9380 -3.9380 -3.9380 -3.6147 -3.6147 -3.6147 -3.6147 -3.3098 -3.3098 -3.3098 -3.3098 -3.2338 -3.2338 -3.2338 -3.2338 -3.0494 -3.0494 -3.0494 -3.0494 -2.8661 -2.8661 -2.8661 -2.8661 -2.6075 -2.6075 -2.6075 -2.6075 6.0896 6.0896 6.0896 6.0896 8.0479 8.0479 8.0479 8.0479 10.4590 10.4590 10.4590 10.4590 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 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 = 0.0000-0.3366-0.3356 ( 6524 PWs) bands (ev): -22.7392 -22.7392 -22.7392 -22.7392 -22.6692 -22.6692 -22.6692 -22.6692 -20.8048 -20.8048 -20.8048 -20.8048 -20.7207 -20.7207 -20.7207 -20.7207 -9.2265 -9.2265 -9.2265 -9.2265 -9.1690 -9.1690 -9.1690 -9.1690 -7.9320 -7.9320 -7.9320 -7.9320 -7.8562 -7.8562 -7.8562 -7.8562 -4.3159 -4.3159 -4.3159 -4.3159 -4.1892 -4.1892 -4.1892 -4.1892 -3.4787 -3.4787 -3.4787 -3.4787 -3.3048 -3.3048 -3.3048 -3.3048 -3.2515 -3.2515 -3.2515 -3.2515 -3.1040 -3.1040 -3.1040 -3.1040 -2.7344 -2.7344 -2.7344 -2.7344 -2.6995 -2.6995 -2.6995 -2.6995 6.8261 6.8261 6.8261 6.8261 6.9221 6.9221 6.9221 6.9221 10.9930 10.9930 10.9930 10.9931 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 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 = 0.1667-0.0000-0.0000 ( 6516 PWs) bands (ev): -22.9130 -22.9130 -22.7317 -22.7317 -22.4568 -22.4568 -22.4197 -22.4197 -21.1386 -21.1386 -21.0890 -21.0890 -20.6327 -20.6327 -20.5624 -20.5624 -9.3664 -9.3664 -9.1578 -9.1578 -9.1125 -9.1125 -9.0668 -9.0668 -8.3160 -8.3160 -8.1147 -8.1147 -7.5040 -7.5040 -7.3056 -7.3056 -4.7358 -4.7358 -4.7217 -4.7217 -4.2798 -4.2798 -4.0563 -4.0563 -3.8594 -3.8594 -3.3907 -3.3907 -3.2056 -3.2056 -3.1017 -3.1017 -3.0876 -3.0876 -3.0572 -3.0572 -3.0202 -3.0202 -2.9278 -2.9278 -2.9003 -2.9003 -2.8362 -2.8362 -2.7184 -2.7184 -2.4861 -2.4861 4.7898 4.7898 8.5432 8.5432 8.7626 8.7626 8.8608 8.8608 9.1649 9.1649 9.2927 9.2927 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 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 = 0.1667-0.0000 0.1678 ( 6521 PWs) bands (ev): -22.8591 -22.8591 -22.6954 -22.6954 -22.5421 -22.5421 -22.4783 -22.4783 -21.0638 -21.0638 -20.9822 -20.9822 -20.7054 -20.7054 -20.6199 -20.6199 -9.3293 -9.3293 -9.1431 -9.1431 -9.1219 -9.1219 -9.1040 -9.1040 -8.2263 -8.2263 -8.0093 -8.0093 -7.6487 -7.6487 -7.4524 -7.4524 -4.6836 -4.6836 -4.5597 -4.5597 -4.3922 -4.3922 -3.8789 -3.8789 -3.8636 -3.8636 -3.4350 -3.4350 -3.2226 -3.2226 -3.1488 -3.1488 -3.1269 -3.1269 -3.0453 -3.0453 -3.0288 -3.0288 -2.9467 -2.9467 -2.9004 -2.9004 -2.8415 -2.8415 -2.7243 -2.7243 -2.5176 -2.5176 5.1700 5.1700 7.5084 7.5084 8.5495 8.5495 8.8906 8.8906 9.3151 9.3151 9.9709 9.9709 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 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 = 0.1667-0.0000-0.3356 ( 6538 PWs) bands (ev): -22.7150 -22.7150 -22.7150 -22.7150 -22.5974 -22.5974 -22.5973 -22.5973 -20.8809 -20.8809 -20.8809 -20.8809 -20.7810 -20.7810 -20.7809 -20.7809 -9.2332 -9.2332 -9.2321 -9.2321 -9.1148 -9.1148 -9.1135 -9.1135 -7.9640 -7.9640 -7.9639 -7.9639 -7.7496 -7.7496 -7.7492 -7.7492 -4.5663 -4.5663 -4.5615 -4.5615 -4.1786 -4.1786 -4.1772 -4.1772 -3.4923 -3.4923 -3.4781 -3.4781 -3.2980 -3.2980 -3.2930 -3.2930 -3.1349 -3.1349 -3.1097 -3.1097 -3.0092 -3.0092 -2.9895 -2.9895 -2.8662 -2.8662 -2.8537 -2.8537 -2.6236 -2.6236 -2.6203 -2.6203 6.1716 6.1716 6.1721 6.1721 8.6282 8.6282 8.6298 8.6298 9.7726 9.7726 9.7749 9.7749 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 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 0.1683-0.0000 ( 6517 PWs) bands (ev): -22.8892 -22.8892 -22.7621 -22.7621 -22.4480 -22.4480 -22.4229 -22.4229 -21.1306 -21.1306 -21.0954 -21.0954 -20.6232 -20.6232 -20.5735 -20.5735 -9.3429 -9.3429 -9.2074 -9.2074 -9.0852 -9.0852 -9.0649 -9.0649 -8.2889 -8.2889 -8.1461 -8.1461 -7.4788 -7.4788 -7.3391 -7.3391 -4.7197 -4.7197 -4.7037 -4.7037 -4.1915 -4.1915 -3.9470 -3.9470 -3.8589 -3.8589 -3.4336 -3.4336 -3.2735 -3.2735 -3.2463 -3.2463 -3.0943 -3.0943 -3.0576 -3.0576 -3.0216 -3.0216 -2.9314 -2.9314 -2.9070 -2.9070 -2.7647 -2.7647 -2.7532 -2.7532 -2.5283 -2.5283 5.1662 5.1662 7.4078 7.4078 8.9096 8.9096 8.9732 8.9732 9.5405 9.5405 9.8326 9.8326 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 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 0.1683 0.1678 ( 6527 PWs) bands (ev): -22.8377 -22.8377 -22.7237 -22.7237 -22.5289 -22.5289 -22.4854 -22.4854 -21.0523 -21.0523 -20.9948 -20.9948 -20.6923 -20.6923 -20.6321 -20.6321 -9.3073 -9.3073 -9.1844 -9.1844 -9.1118 -9.1118 -9.0933 -9.0933 -8.1950 -8.1950 -8.0415 -8.0415 -7.6200 -7.6200 -7.4817 -7.4817 -4.6505 -4.6505 -4.5673 -4.5673 -4.3104 -4.3104 -3.9377 -3.9377 -3.7882 -3.7882 -3.4090 -3.4090 -3.3383 -3.3383 -3.1866 -3.1866 -3.1374 -3.1374 -3.0879 -3.0879 -3.0387 -3.0387 -2.9978 -2.9978 -2.8581 -2.8581 -2.7826 -2.7826 -2.7174 -2.7174 -2.5481 -2.5481 5.5062 5.5062 7.5301 7.5301 7.7107 7.7107 8.8453 8.8453 9.5564 9.5564 10.3264 10.3268 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 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 0.1683-0.3356 ( 6526 PWs) bands (ev): -22.7037 -22.7037 -22.7037 -22.7037 -22.6089 -22.6089 -22.6089 -22.6089 -20.8756 -20.8756 -20.8755 -20.8755 -20.7866 -20.7866 -20.7865 -20.7865 -9.2175 -9.2175 -9.2164 -9.2164 -9.1305 -9.1305 -9.1292 -9.1292 -7.9322 -7.9322 -7.9322 -7.9322 -7.7772 -7.7772 -7.7769 -7.7769 -4.5096 -4.5096 -4.5054 -4.5054 -4.2273 -4.2273 -4.2269 -4.2269 -3.5006 -3.5006 -3.4906 -3.4906 -3.2550 -3.2550 -3.2534 -3.2534 -3.1879 -3.1879 -3.1837 -3.1837 -3.0496 -3.0496 -3.0444 -3.0444 -2.8051 -2.8051 -2.7953 -2.7953 -2.6259 -2.6259 -2.6226 -2.6226 6.4248 6.4248 6.4254 6.4254 8.0198 8.0198 8.0209 8.0209 10.1421 10.1421 10.1446 10.1446 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 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 = 0.1667-0.3366 0.0000 ( 6534 PWs) bands (ev): -22.8286 -22.8286 -22.8286 -22.8286 -22.4330 -22.4330 -22.4329 -22.4329 -21.1123 -21.1123 -21.1122 -21.1122 -20.5992 -20.5992 -20.5991 -20.5991 -9.2829 -9.2829 -9.2811 -9.2811 -9.0692 -9.0692 -9.0643 -9.0643 -8.2233 -8.2233 -8.2161 -8.2161 -7.4164 -7.4164 -7.4097 -7.4097 -4.7029 -4.7029 -4.6880 -4.6880 -3.9948 -3.9948 -3.9814 -3.9814 -3.6376 -3.6376 -3.6369 -3.6369 -3.3993 -3.3993 -3.3763 -3.3763 -3.0652 -3.0652 -3.0578 -3.0578 -2.9905 -2.9905 -2.9862 -2.9862 -2.8584 -2.8584 -2.8491 -2.8491 -2.6299 -2.6299 -2.6245 -2.6245 6.1356 6.1356 6.1358 6.1358 9.1346 9.1346 9.1354 9.1354 9.6961 9.6961 9.6998 9.6998 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 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 = 0.1667-0.3366 0.1678 ( 6522 PWs) bands (ev): -22.7836 -22.7836 -22.7836 -22.7836 -22.5047 -22.5047 -22.5046 -22.5046 -21.0241 -21.0241 -21.0240 -21.0240 -20.6618 -20.6618 -20.6618 -20.6618 -9.2517 -9.2517 -9.2504 -9.2504 -9.0982 -9.0982 -9.0950 -9.0950 -8.1210 -8.1210 -8.1162 -8.1162 -7.5536 -7.5536 -7.5490 -7.5490 -4.6019 -4.6019 -4.5899 -4.5899 -4.1139 -4.1139 -4.1083 -4.1083 -3.5959 -3.5959 -3.5905 -3.5905 -3.3014 -3.3014 -3.2957 -3.2957 -3.1548 -3.1548 -3.1546 -3.1546 -3.0136 -3.0136 -3.0008 -3.0008 -2.8118 -2.8118 -2.8035 -2.8035 -2.6309 -2.6309 -2.6275 -2.6275 6.3850 6.3850 6.3853 6.3853 8.1964 8.1964 8.1970 8.1970 10.0605 10.0605 10.0612 10.0612 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 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 = 0.1667-0.3366-0.3356 ( 6528 PWs) bands (ev): -22.6887 -22.6887 -22.6887 -22.6887 -22.6242 -22.6242 -22.6242 -22.6242 -20.8694 -20.8694 -20.8694 -20.8694 -20.7929 -20.7929 -20.7929 -20.7929 -9.1903 -9.1903 -9.1903 -9.1903 -9.1565 -9.1565 -9.1565 -9.1565 -7.8756 -7.8756 -7.8756 -7.8756 -7.8295 -7.8295 -7.8295 -7.8295 -4.4086 -4.4086 -4.4086 -4.4086 -4.3181 -4.3181 -4.3181 -4.3181 -3.4814 -3.4814 -3.4814 -3.4814 -3.3085 -3.3085 -3.3085 -3.3085 -3.1796 -3.1796 -3.1796 -3.1796 -3.0734 -3.0734 -3.0734 -3.0734 -2.7489 -2.7489 -2.7489 -2.7489 -2.6388 -2.6388 -2.6388 -2.6388 7.0558 7.0558 7.0558 7.0558 7.1662 7.1662 7.1662 7.1662 10.6000 10.6002 10.6004 10.6013 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 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 = 0.3333-0.0000-0.0000 ( 6554 PWs) bands (ev): -22.7343 -22.7343 -22.5966 -22.5966 -22.4103 -22.4103 -22.4070 -22.4070 -21.1932 -21.1932 -21.1188 -21.1188 -20.8589 -20.8589 -20.7898 -20.7898 -9.2241 -9.2241 -9.2036 -9.2036 -9.1225 -9.1225 -9.0054 -9.0054 -8.0192 -8.0192 -7.9835 -7.9835 -7.4478 -7.4478 -7.4195 -7.4195 -4.9084 -4.9084 -4.8051 -4.8051 -4.7060 -4.7060 -4.1720 -4.1720 -3.8471 -3.8471 -3.2968 -3.2968 -3.1843 -3.1843 -3.1040 -3.1040 -3.0419 -3.0419 -3.0208 -3.0208 -2.9541 -2.9541 -2.8704 -2.8704 -2.8046 -2.8046 -2.7371 -2.7371 -2.7242 -2.7242 -2.5497 -2.5497 5.7653 5.7653 8.1387 8.1387 8.8706 8.8706 9.1030 9.1030 9.5370 9.5370 9.7923 9.7923 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 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 = 0.3333-0.0000 0.1678 ( 6543 PWs) bands (ev): -22.6938 -22.6938 -22.5731 -22.5731 -22.4676 -22.4676 -22.4394 -22.4394 -21.1438 -21.1438 -21.0571 -21.0571 -20.9070 -20.9070 -20.8283 -20.8283 -9.2026 -9.2026 -9.1634 -9.1634 -9.1013 -9.1013 -9.0437 -9.0437 -8.0496 -8.0496 -7.8498 -7.8498 -7.6328 -7.6328 -7.4647 -7.4647 -4.8469 -4.8469 -4.7054 -4.7054 -4.6841 -4.6841 -4.2373 -4.2373 -3.7206 -3.7206 -3.3123 -3.3123 -3.1437 -3.1437 -3.1298 -3.1298 -3.0901 -3.0901 -3.0505 -3.0505 -3.0287 -3.0287 -2.9002 -2.9002 -2.8407 -2.8407 -2.7913 -2.7913 -2.6419 -2.6419 -2.5309 -2.5309 6.0730 6.0730 8.0137 8.0137 8.3860 8.3860 9.1516 9.1516 9.5419 9.5419 9.7757 9.7757 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 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 = 0.3333-0.0000-0.3356 ( 6530 PWs) bands (ev): -22.5881 -22.5881 -22.5881 -22.5881 -22.5113 -22.5113 -22.5112 -22.5112 -21.0241 -21.0241 -21.0241 -21.0241 -20.9324 -20.9324 -20.9323 -20.9323 -9.1342 -9.1342 -9.1327 -9.1327 -9.1006 -9.1006 -9.0990 -9.0990 -7.9112 -7.9112 -7.9109 -7.9109 -7.6490 -7.6490 -7.6489 -7.6489 -4.7492 -4.7492 -4.7448 -4.7448 -4.4353 -4.4353 -4.4351 -4.4351 -3.4241 -3.4241 -3.4095 -3.4095 -3.2249 -3.2249 -3.2179 -3.2179 -3.1129 -3.1129 -3.0917 -3.0917 -2.9898 -2.9898 -2.9733 -2.9733 -2.8403 -2.8403 -2.8269 -2.8269 -2.5575 -2.5575 -2.5528 -2.5528 6.9005 6.9005 6.9015 6.9015 9.0075 9.0075 9.0110 9.0110 9.2891 9.2891 9.2927 9.2927 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 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 0.1683-0.0000 ( 6539 PWs) bands (ev): -22.7156 -22.7156 -22.6188 -22.6188 -22.4080 -22.4080 -22.4062 -22.4062 -21.1818 -21.1818 -21.1291 -21.1291 -20.8495 -20.8495 -20.8008 -20.8008 -9.2251 -9.2251 -9.2126 -9.2126 -9.1005 -9.1005 -9.0197 -9.0197 -8.0164 -8.0164 -7.9899 -7.9899 -7.4433 -7.4433 -7.4219 -7.4219 -4.8846 -4.8846 -4.8088 -4.8088 -4.6215 -4.6215 -4.2384 -4.2384 -3.7372 -3.7372 -3.2876 -3.2876 -3.1782 -3.1782 -3.1409 -3.1409 -3.1069 -3.1069 -3.0349 -3.0349 -2.9964 -2.9964 -2.8615 -2.8615 -2.7910 -2.7910 -2.7375 -2.7375 -2.7302 -2.7302 -2.6056 -2.6056 6.0928 6.0928 8.1199 8.1199 8.3811 8.3811 8.9510 8.9510 9.5340 9.5340 9.8524 9.8525 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 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 0.1683 0.1678 ( 6520 PWs) bands (ev): -22.6775 -22.6775 -22.5932 -22.5932 -22.4611 -22.4611 -22.4421 -22.4421 -21.1315 -21.1315 -21.0705 -21.0705 -20.8953 -20.8953 -20.8400 -20.8400 -9.1992 -9.1992 -9.1728 -9.1728 -9.0893 -9.0893 -9.0497 -9.0497 -8.0223 -8.0223 -7.8808 -7.8808 -7.6075 -7.6075 -7.4887 -7.4887 -4.8156 -4.8156 -4.7028 -4.7028 -4.6289 -4.6289 -4.2993 -4.2993 -3.6372 -3.6372 -3.2840 -3.2840 -3.2194 -3.2194 -3.1268 -3.1268 -3.1038 -3.1038 -3.0647 -3.0647 -3.0339 -3.0339 -2.9563 -2.9563 -2.7957 -2.7957 -2.7829 -2.7829 -2.6558 -2.6558 -2.5710 -2.5710 6.3673 6.3673 8.1290 8.1290 8.2511 8.2511 8.6361 8.6361 9.1807 9.1807 9.8095 9.8095 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 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 0.1683-0.3356 ( 6532 PWs) bands (ev): -22.5808 -22.5808 -22.5807 -22.5807 -22.5184 -22.5184 -22.5183 -22.5183 -21.0156 -21.0156 -21.0155 -21.0155 -20.9417 -20.9417 -20.9417 -20.9417 -9.1289 -9.1289 -9.1274 -9.1274 -9.1052 -9.1052 -9.1036 -9.1036 -7.8736 -7.8736 -7.8734 -7.8734 -7.6880 -7.6880 -7.6879 -7.6879 -4.6982 -4.6982 -4.6943 -4.6943 -4.4770 -4.4770 -4.4761 -4.4761 -3.4132 -3.4132 -3.4030 -3.4030 -3.1841 -3.1841 -3.1819 -3.1819 -3.1285 -3.1285 -3.1173 -3.1173 -3.0350 -3.0350 -3.0255 -3.0255 -2.8105 -2.8105 -2.7985 -2.7985 -2.5802 -2.5802 -2.5754 -2.5754 7.1204 7.1204 7.1215 7.1215 8.5756 8.5756 8.5783 8.5783 9.2355 9.2355 9.2373 9.2373 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 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 = 0.3333-0.3366 0.0000 ( 6556 PWs) bands (ev): -22.6689 -22.6689 -22.6688 -22.6688 -22.4057 -22.4057 -22.4057 -22.4057 -21.1550 -21.1550 -21.1549 -21.1549 -20.8260 -20.8260 -20.8259 -20.8259 -9.2246 -9.2246 -9.2214 -9.2214 -9.0608 -9.0608 -9.0536 -9.0536 -8.0109 -8.0109 -7.9989 -7.9989 -7.4374 -7.4374 -7.4258 -7.4258 -4.8464 -4.8464 -4.8257 -4.8257 -4.4298 -4.4298 -4.4151 -4.4151 -3.4573 -3.4573 -3.4553 -3.4553 -3.2464 -3.2464 -3.2277 -3.2277 -3.0714 -3.0714 -3.0569 -3.0569 -2.9283 -2.9283 -2.9170 -2.9170 -2.7645 -2.7645 -2.7541 -2.7541 -2.7070 -2.7070 -2.6923 -2.6923 6.9578 6.9578 6.9583 6.9583 8.9267 8.9267 8.9286 8.9286 9.4109 9.4109 9.4121 9.4121 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 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 = 0.3333-0.3366 0.1678 ( 6532 PWs) bands (ev): -22.6370 -22.6370 -22.6370 -22.6370 -22.4500 -22.4500 -22.4500 -22.4500 -21.1015 -21.1015 -21.1014 -21.1014 -20.8678 -20.8678 -20.8677 -20.8677 -9.1898 -9.1898 -9.1874 -9.1874 -9.0695 -9.0695 -9.0644 -9.0644 -7.9575 -7.9575 -7.9492 -7.9492 -7.5515 -7.5515 -7.5435 -7.5435 -4.7584 -4.7584 -4.7426 -4.7426 -4.4634 -4.4634 -4.4546 -4.4546 -3.4297 -3.4297 -3.4250 -3.4250 -3.2096 -3.2096 -3.2029 -3.2029 -3.1136 -3.1136 -3.1036 -3.1036 -2.9864 -2.9864 -2.9788 -2.9788 -2.7754 -2.7754 -2.7706 -2.7706 -2.6481 -2.6481 -2.6391 -2.6391 7.1539 7.1539 7.1545 7.1545 8.5826 8.5826 8.5840 8.5840 9.1919 9.1919 9.1924 9.1924 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 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 = 0.3333-0.3366-0.3356 ( 6560 PWs) bands (ev): -22.5711 -22.5711 -22.5711 -22.5711 -22.5278 -22.5278 -22.5278 -22.5278 -21.0041 -21.0041 -21.0041 -21.0041 -20.9541 -20.9541 -20.9541 -20.9541 -9.1177 -9.1177 -9.1177 -9.1177 -9.1142 -9.1142 -9.1142 -9.1142 -7.7834 -7.7834 -7.7834 -7.7834 -7.7795 -7.7795 -7.7795 -7.7795 -4.5984 -4.5984 -4.5984 -4.5984 -4.5642 -4.5642 -4.5642 -4.5642 -3.3767 -3.3767 -3.3767 -3.3767 -3.2097 -3.2097 -3.2097 -3.2097 -3.1167 -3.1167 -3.1167 -3.1167 -3.0571 -3.0571 -3.0571 -3.0571 -2.7772 -2.7772 -2.7772 -2.7772 -2.6057 -2.6057 -2.6057 -2.6057 7.6665 7.6665 7.6665 7.6665 7.7990 7.7990 7.7990 7.7990 9.5849 9.5849 9.5852 9.5855 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 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 0.0000 0.0000 ( 6578 PWs) bands (ev): -22.5231 -22.5231 -22.5231 -22.5231 -22.4557 -22.4557 -22.4557 -22.4557 -21.0957 -21.0957 -21.0957 -21.0957 -21.0208 -21.0208 -21.0208 -21.0208 -9.1765 -9.1765 -9.1765 -9.1765 -9.0681 -9.0681 -9.0681 -9.0681 -7.7041 -7.7041 -7.7041 -7.7041 -7.6479 -7.6479 -7.6479 -7.6479 -4.9341 -4.9341 -4.9341 -4.9341 -4.5930 -4.5930 -4.5930 -4.5930 -3.5215 -3.5215 -3.5215 -3.5215 -3.0700 -3.0700 -3.0700 -3.0700 -3.0342 -3.0342 -3.0342 -3.0342 -2.9221 -2.9221 -2.9221 -2.9221 -2.7022 -2.7022 -2.7022 -2.7022 -2.6530 -2.6530 -2.6530 -2.6530 6.9791 6.9791 6.9791 6.9791 9.1591 9.1591 9.1591 9.1591 10.0463 10.0463 10.0463 10.0464 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 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 0.0000 0.1678 ( 6530 PWs) bands (ev): -22.5132 -22.5132 -22.5132 -22.5132 -22.4651 -22.4651 -22.4651 -22.4651 -21.0981 -21.0981 -21.0981 -21.0981 -21.0193 -21.0193 -21.0193 -21.0193 -9.1378 -9.1378 -9.1376 -9.1376 -9.0695 -9.0695 -9.0692 -9.0692 -7.8088 -7.8088 -7.8086 -7.8086 -7.6148 -7.6148 -7.6145 -7.6145 -4.8898 -4.8898 -4.8892 -4.8892 -4.5681 -4.5681 -4.5672 -4.5672 -3.4501 -3.4501 -3.4499 -3.4499 -3.0960 -3.0960 -3.0800 -3.0800 -3.0623 -3.0623 -3.0586 -3.0586 -3.0288 -3.0288 -3.0117 -3.0117 -2.6763 -2.6763 -2.6722 -2.6722 -2.6510 -2.6510 -2.6485 -2.6485 7.2316 7.2316 7.2318 7.2318 8.7900 8.7900 8.7907 8.7907 9.6612 9.6612 9.6645 9.6645 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 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 0.0000-0.3356 ( 6560 PWs) bands (ev): -22.4937 -22.4937 -22.4937 -22.4937 -22.4841 -22.4841 -22.4841 -22.4841 -21.1005 -21.1005 -21.1005 -21.1005 -21.0180 -21.0180 -21.0180 -21.0180 -9.0866 -9.0866 -9.0866 -9.0866 -9.0800 -9.0800 -9.0800 -9.0800 -7.8871 -7.8871 -7.8871 -7.8871 -7.6102 -7.6102 -7.6102 -7.6102 -4.8445 -4.8445 -4.8445 -4.8445 -4.5425 -4.5425 -4.5425 -4.5425 -3.2761 -3.2761 -3.2761 -3.2761 -3.2469 -3.2469 -3.2469 -3.2469 -3.0840 -3.0840 -3.0840 -3.0840 -3.0742 -3.0742 -3.0742 -3.0742 -2.6560 -2.6560 -2.6560 -2.6560 -2.6462 -2.6462 -2.6462 -2.6462 7.7823 7.7823 7.7823 7.7823 8.0764 8.0764 8.0764 8.0764 9.5890 9.5890 9.5890 9.5890 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 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 0.1683 0.0000 ( 6534 PWs) bands (ev): -22.5132 -22.5132 -22.5132 -22.5132 -22.4655 -22.4655 -22.4655 -22.4655 -21.0849 -21.0849 -21.0849 -21.0849 -21.0320 -21.0320 -21.0320 -21.0320 -9.1635 -9.1635 -9.1635 -9.1635 -9.0869 -9.0869 -9.0869 -9.0869 -7.6937 -7.6937 -7.6937 -7.6937 -7.6530 -7.6530 -7.6530 -7.6530 -4.8773 -4.8773 -4.8773 -4.8773 -4.6335 -4.6335 -4.6335 -4.6335 -3.4334 -3.4334 -3.4334 -3.4334 -3.0914 -3.0914 -3.0914 -3.0914 -3.0453 -3.0453 -3.0453 -3.0453 -2.9776 -2.9776 -2.9776 -2.9776 -2.7053 -2.7053 -2.7053 -2.7053 -2.6808 -2.6808 -2.6808 -2.6808 7.2603 7.2603 7.2603 7.2603 8.9218 8.9218 8.9218 8.9218 9.4826 9.4826 9.4827 9.4827 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 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 0.1683 0.1678 ( 6532 PWs) bands (ev): -22.5060 -22.5060 -22.5060 -22.5060 -22.4719 -22.4719 -22.4719 -22.4719 -21.0870 -21.0870 -21.0870 -21.0870 -21.0313 -21.0313 -21.0313 -21.0313 -9.1291 -9.1291 -9.1288 -9.1288 -9.0806 -9.0806 -9.0804 -9.0804 -7.7802 -7.7802 -7.7801 -7.7801 -7.6428 -7.6428 -7.6426 -7.6426 -4.8363 -4.8363 -4.8361 -4.8361 -4.6086 -4.6086 -4.6075 -4.6075 -3.3808 -3.3808 -3.3798 -3.3798 -3.1307 -3.1307 -3.1206 -3.1206 -3.0659 -3.0659 -3.0658 -3.0658 -3.0253 -3.0253 -3.0168 -3.0168 -2.6987 -2.6987 -2.6939 -2.6939 -2.6764 -2.6764 -2.6729 -2.6729 7.4814 7.4814 7.4817 7.4817 8.8615 8.8615 8.8628 8.8628 9.0661 9.0661 9.0678 9.0678 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 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 0.1683-0.3356 ( 6540 PWs) bands (ev): -22.4919 -22.4919 -22.4919 -22.4919 -22.4852 -22.4852 -22.4852 -22.4852 -21.0891 -21.0891 -21.0891 -21.0891 -21.0307 -21.0307 -21.0307 -21.0307 -9.0857 -9.0857 -9.0857 -9.0857 -9.0802 -9.0802 -9.0802 -9.0802 -7.8485 -7.8485 -7.8485 -7.8485 -7.6525 -7.6525 -7.6525 -7.6525 -4.7947 -4.7947 -4.7947 -4.7947 -4.5830 -4.5830 -4.5830 -4.5830 -3.2672 -3.2672 -3.2672 -3.2672 -3.2244 -3.2244 -3.2244 -3.2244 -3.0770 -3.0770 -3.0770 -3.0770 -3.0693 -3.0693 -3.0693 -3.0693 -2.6867 -2.6867 -2.6867 -2.6867 -2.6700 -2.6700 -2.6700 -2.6700 7.9999 7.9999 7.9999 7.9999 8.1824 8.1824 8.1824 8.1824 9.1686 9.1686 9.1686 9.1686 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 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 =-0.5000-0.3366 0.0000 ( 6552 PWs) bands (ev): -22.4893 -22.4893 -22.4893 -22.4893 -22.4893 -22.4893 -22.4893 -22.4893 -21.0588 -21.0588 -21.0588 -21.0588 -21.0588 -21.0588 -21.0588 -21.0588 -9.1308 -9.1308 -9.1308 -9.1308 -9.1254 -9.1254 -9.1254 -9.1254 -7.6773 -7.6773 -7.6773 -7.6773 -7.6643 -7.6643 -7.6643 -7.6643 -4.7566 -4.7566 -4.7566 -4.7566 -4.7379 -4.7379 -4.7379 -4.7379 -3.2318 -3.2318 -3.2318 -3.2318 -3.2257 -3.2257 -3.2257 -3.2257 -3.0570 -3.0570 -3.0570 -3.0570 -3.0403 -3.0403 -3.0403 -3.0403 -2.7110 -2.7110 -2.7110 -2.7110 -2.6990 -2.6990 -2.6990 -2.6990 8.0054 8.0054 8.0054 8.0054 8.0057 8.0057 8.0057 8.0057 9.5535 9.5541 9.5543 9.5551 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 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 =-0.5000-0.3366 0.1678 ( 6528 PWs) bands (ev): -22.4888 -22.4888 -22.4888 -22.4888 -22.4887 -22.4887 -22.4887 -22.4887 -21.0597 -21.0597 -21.0596 -21.0596 -21.0596 -21.0596 -21.0596 -21.0596 -9.1091 -9.1091 -9.1067 -9.1067 -9.1051 -9.1051 -9.1027 -9.1027 -7.7161 -7.7161 -7.7155 -7.7155 -7.7069 -7.7069 -7.7062 -7.7062 -4.7268 -4.7268 -4.7175 -4.7175 -4.7141 -4.7141 -4.7036 -4.7036 -3.2333 -3.2333 -3.2306 -3.2306 -3.2301 -3.2301 -3.2245 -3.2245 -3.0630 -3.0630 -3.0629 -3.0629 -3.0545 -3.0545 -3.0482 -3.0482 -2.7140 -2.7140 -2.7061 -2.7061 -2.7052 -2.7052 -2.6981 -2.6981 8.1464 8.1464 8.1464 8.1464 8.1474 8.1474 8.1482 8.1482 9.2315 9.2316 9.2319 9.2323 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 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 =-0.5000-0.3366-0.3356 ( 6520 PWs) bands (ev): -22.4882 -22.4882 -22.4882 -22.4882 -22.4882 -22.4882 -22.4882 -22.4882 -21.0605 -21.0605 -21.0605 -21.0605 -21.0605 -21.0605 -21.0605 -21.0605 -9.0844 -9.0844 -9.0844 -9.0844 -9.0809 -9.0809 -9.0809 -9.0809 -7.7528 -7.7528 -7.7528 -7.7528 -7.7517 -7.7517 -7.7517 -7.7517 -4.6909 -4.6909 -4.6909 -4.6909 -4.6767 -4.6767 -4.6767 -4.6767 -3.2310 -3.2310 -3.2310 -3.2310 -3.2294 -3.2294 -3.2294 -3.2294 -3.0691 -3.0691 -3.0691 -3.0691 -3.0647 -3.0647 -3.0647 -3.0647 -2.7114 -2.7114 -2.7114 -2.7114 -2.7009 -2.7009 -2.7009 -2.7009 8.4170 8.4170 8.4170 8.4170 8.4198 8.4198 8.4198 8.4198 8.8152 8.8152 8.8152 8.8153 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 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 0.1683-0.0000 ( 6517 PWs) bands (ev): -22.8892 -22.8892 -22.7621 -22.7621 -22.4480 -22.4480 -22.4229 -22.4229 -21.1306 -21.1306 -21.0954 -21.0954 -20.6232 -20.6232 -20.5735 -20.5735 -9.3429 -9.3429 -9.2074 -9.2074 -9.0852 -9.0852 -9.0649 -9.0649 -8.2889 -8.2889 -8.1461 -8.1461 -7.4788 -7.4788 -7.3391 -7.3391 -4.7197 -4.7197 -4.7037 -4.7037 -4.1915 -4.1915 -3.9470 -3.9470 -3.8589 -3.8589 -3.4336 -3.4336 -3.2735 -3.2735 -3.2463 -3.2463 -3.0943 -3.0943 -3.0576 -3.0576 -3.0216 -3.0216 -2.9314 -2.9314 -2.9070 -2.9070 -2.7647 -2.7647 -2.7532 -2.7532 -2.5283 -2.5283 5.1662 5.1662 7.4078 7.4078 8.9096 8.9096 8.9732 8.9732 9.5405 9.5405 9.8326 9.8326 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 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 0.1683-0.1678 ( 6527 PWs) bands (ev): -22.8377 -22.8377 -22.7237 -22.7237 -22.5289 -22.5289 -22.4854 -22.4854 -21.0523 -21.0523 -20.9948 -20.9948 -20.6923 -20.6923 -20.6321 -20.6321 -9.3073 -9.3073 -9.1844 -9.1844 -9.1118 -9.1118 -9.0933 -9.0933 -8.1950 -8.1950 -8.0415 -8.0415 -7.6200 -7.6200 -7.4817 -7.4817 -4.6505 -4.6505 -4.5673 -4.5673 -4.3104 -4.3104 -3.9377 -3.9377 -3.7882 -3.7882 -3.4090 -3.4090 -3.3383 -3.3383 -3.1866 -3.1866 -3.1374 -3.1374 -3.0879 -3.0879 -3.0387 -3.0387 -2.9978 -2.9978 -2.8581 -2.8581 -2.7826 -2.7826 -2.7174 -2.7174 -2.5481 -2.5481 5.5062 5.5062 7.5301 7.5301 7.7107 7.7107 8.8453 8.8453 9.5564 9.5564 10.3264 10.3264 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 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 0.1683 0.3356 ( 6526 PWs) bands (ev): -22.7037 -22.7037 -22.7037 -22.7037 -22.6089 -22.6089 -22.6089 -22.6089 -20.8756 -20.8756 -20.8755 -20.8755 -20.7866 -20.7866 -20.7865 -20.7865 -9.2175 -9.2175 -9.2164 -9.2164 -9.1305 -9.1305 -9.1292 -9.1292 -7.9322 -7.9322 -7.9322 -7.9322 -7.7772 -7.7772 -7.7769 -7.7769 -4.5096 -4.5096 -4.5054 -4.5054 -4.2273 -4.2273 -4.2269 -4.2269 -3.5006 -3.5006 -3.4906 -3.4906 -3.2550 -3.2550 -3.2534 -3.2534 -3.1879 -3.1879 -3.1837 -3.1837 -3.0496 -3.0496 -3.0444 -3.0444 -2.8051 -2.8051 -2.7953 -2.7953 -2.6259 -2.6259 -2.6226 -2.6226 6.4248 6.4248 6.4254 6.4254 8.0198 8.0198 8.0209 8.0209 10.1421 10.1421 10.1446 10.1446 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 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 0.1683 0.0000 ( 6539 PWs) bands (ev): -22.7156 -22.7156 -22.6188 -22.6188 -22.4080 -22.4080 -22.4062 -22.4062 -21.1818 -21.1818 -21.1291 -21.1291 -20.8495 -20.8495 -20.8008 -20.8008 -9.2251 -9.2251 -9.2126 -9.2126 -9.1005 -9.1005 -9.0197 -9.0197 -8.0164 -8.0164 -7.9899 -7.9899 -7.4433 -7.4433 -7.4219 -7.4219 -4.8846 -4.8846 -4.8088 -4.8088 -4.6215 -4.6215 -4.2384 -4.2384 -3.7372 -3.7372 -3.2876 -3.2876 -3.1782 -3.1782 -3.1409 -3.1409 -3.1069 -3.1069 -3.0349 -3.0349 -2.9964 -2.9964 -2.8615 -2.8615 -2.7910 -2.7910 -2.7375 -2.7375 -2.7302 -2.7302 -2.6056 -2.6056 6.0928 6.0928 8.1199 8.1199 8.3811 8.3811 8.9510 8.9510 9.5340 9.5340 9.8525 9.8525 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 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 0.1683-0.1678 ( 6520 PWs) bands (ev): -22.6775 -22.6775 -22.5932 -22.5932 -22.4611 -22.4611 -22.4421 -22.4421 -21.1315 -21.1315 -21.0705 -21.0705 -20.8953 -20.8953 -20.8400 -20.8400 -9.1992 -9.1992 -9.1728 -9.1728 -9.0893 -9.0893 -9.0497 -9.0497 -8.0223 -8.0223 -7.8808 -7.8808 -7.6075 -7.6075 -7.4887 -7.4887 -4.8156 -4.8156 -4.7028 -4.7028 -4.6289 -4.6289 -4.2993 -4.2993 -3.6372 -3.6372 -3.2840 -3.2840 -3.2194 -3.2194 -3.1268 -3.1268 -3.1038 -3.1038 -3.0647 -3.0647 -3.0339 -3.0339 -2.9563 -2.9563 -2.7957 -2.7957 -2.7829 -2.7829 -2.6558 -2.6558 -2.5710 -2.5710 6.3673 6.3673 8.1290 8.1290 8.2511 8.2511 8.6361 8.6361 9.1807 9.1807 9.8095 9.8095 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 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 0.1683 0.3356 ( 6532 PWs) bands (ev): -22.5808 -22.5808 -22.5807 -22.5807 -22.5184 -22.5184 -22.5183 -22.5183 -21.0156 -21.0156 -21.0155 -21.0155 -20.9417 -20.9417 -20.9417 -20.9417 -9.1289 -9.1289 -9.1274 -9.1274 -9.1052 -9.1052 -9.1036 -9.1036 -7.8736 -7.8736 -7.8734 -7.8734 -7.6880 -7.6880 -7.6879 -7.6879 -4.6982 -4.6982 -4.6943 -4.6943 -4.4770 -4.4770 -4.4761 -4.4761 -3.4132 -3.4132 -3.4030 -3.4030 -3.1841 -3.1841 -3.1819 -3.1819 -3.1285 -3.1285 -3.1173 -3.1173 -3.0350 -3.0350 -3.0255 -3.0255 -2.8105 -2.8105 -2.7985 -2.7985 -2.5802 -2.5802 -2.5754 -2.5754 7.1204 7.1204 7.1215 7.1215 8.5756 8.5756 8.5783 8.5783 9.2355 9.2355 9.2373 9.2373 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 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 2.5133 ev ! total energy = -339.11734535 Ry Harris-Foulkes estimate = -339.11734535 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.54516355 Ry hartree contribution = 135.17665359 Ry xc contribution = -77.11376191 Ry ewald contribution = -180.63507347 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file H3OF.save init_run : 2.40s CPU 2.48s WALL ( 1 calls) electrons : 107.96s CPU 109.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.29s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 96.19s CPU 97.65s WALL ( 13 calls) sum_band : 11.41s CPU 11.54s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.20s CPU 0.21s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.28s WALL ( 1134 calls) cegterg : 94.42s CPU 95.58s WALL ( 546 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 546 calls) addusdens : 0.19s CPU 0.19s WALL ( 13 calls) Called by *egterg: h_psi : 56.35s CPU 57.28s WALL ( 2332 calls) s_psi : 2.54s CPU 2.50s WALL ( 2332 calls) g_psi : 0.20s CPU 0.17s WALL ( 1744 calls) cdiaghg : 23.70s CPU 23.99s WALL ( 2290 calls) cegterg:over : 4.60s CPU 4.67s WALL ( 1744 calls) cegterg:upda : 3.72s CPU 3.74s WALL ( 1744 calls) cegterg:last : 1.40s CPU 1.39s WALL ( 563 calls) cdiaghg:chol : 1.29s CPU 1.41s WALL ( 2290 calls) cdiaghg:inve : 0.92s CPU 0.93s WALL ( 2290 calls) cdiaghg:para : 1.77s CPU 1.73s WALL ( 4580 calls) Called by h_psi: h_psi:vloc : 49.81s CPU 50.60s WALL ( 2332 calls) h_psi:vnl : 6.21s CPU 6.39s WALL ( 2332 calls) add_vuspsi : 2.68s CPU 2.68s WALL ( 2332 calls) General routines calbec : 4.71s CPU 4.89s WALL ( 2878 calls) fft : 0.13s CPU 0.13s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 54.88s CPU 55.66s WALL ( 556376 calls) interpolate : 0.06s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 19.96s CPU 20.28s WALL ( 556902 calls) PWSCF : 1m54.54s CPU 1m58.52s WALL This run was terminated on: 18:13:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=