Program PWSCF v.5.1.1 starts on 29Dec2015 at 8:28:35 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 28 8 2458 1080 166 Max 49 29 9 2463 1097 172 Sum 2337 1353 385 118081 52297 8111 bravais-lattice index = 14 lattice parameter (alat) = 9.4998 a.u. unit-cell volume = 1199.2884 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.499785 celldm(2)= 1.000000 celldm(3)= 1.398886 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.000717 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000717 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.398886 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000717 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.714854 ) PseudoPot. # 1 for O read from file: /home/autes/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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6994432 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1787136), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3574272), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1787136), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3574272), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333334 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333334 0.1787136), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333334 -0.3574272), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000001 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000001 0.1787136), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000001 -0.3574272), wk = 0.0069444 k( 13) = ( 0.1666667 0.0001196 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0001196 0.1787136), wk = 0.0277778 k( 15) = ( 0.1666667 0.0001196 -0.3574272), wk = 0.0138889 k( 16) = ( 0.1666667 0.1667863 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1667863 0.1787136), wk = 0.0277778 k( 18) = ( 0.1666667 0.1667863 -0.3574272), wk = 0.0138889 k( 19) = ( 0.1666667 0.3334530 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3334530 0.1787136), wk = 0.0277778 k( 21) = ( 0.1666667 0.3334530 -0.3574272), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4998806 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4998806 0.1787136), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4998806 -0.3574272), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3332139 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3332139 0.1787136), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3332139 -0.3574272), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1665471 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1665471 0.1787136), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1665471 -0.3574272), wk = 0.0138889 k( 31) = ( 0.3333333 0.0002391 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0002391 0.1787136), wk = 0.0277778 k( 33) = ( 0.3333333 0.0002391 -0.3574272), wk = 0.0138889 k( 34) = ( 0.3333333 0.1669058 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1669058 0.1787136), wk = 0.0277778 k( 36) = ( 0.3333333 0.1669058 -0.3574272), wk = 0.0138889 k( 37) = ( 0.3333333 0.3335725 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3335725 0.1787136), wk = 0.0277778 k( 39) = ( 0.3333333 0.3335725 -0.3574272), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4997610 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4997610 0.1787136), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4997610 -0.3574272), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3330943 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3330943 0.1787136), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3330943 -0.3574272), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1664276 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1664276 0.1787136), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1664276 -0.3574272), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0003587 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0003587 0.1787136), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0003587 -0.3574272), wk = 0.0069444 k( 52) = ( -0.5000000 0.1663080 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1663080 0.1787136), wk = 0.0277778 k( 54) = ( -0.5000000 0.1663080 -0.3574272), wk = 0.0138889 k( 55) = ( -0.5000000 0.3329747 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3329747 0.1787136), wk = 0.0277778 k( 57) = ( -0.5000000 0.3329747 -0.3574272), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5003588 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5003588 0.1787136), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5003588 -0.3574272), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 118081 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 52297 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 292, 76) NL pseudopotentials 0.55 Mb ( 146, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2463) G-vector shells 0.01 Mb ( 1256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 292, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99515, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 49.8 secs per-process dynamical memory: 67.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 105.8 secs total energy = -298.20274028 Ry Harris-Foulkes estimate = -299.47866275 Ry estimated scf accuracy < 3.17938771 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 1.0 total cpu time spent up to now is 132.8 secs total energy = -297.91255617 Ry Harris-Foulkes estimate = -298.37944488 Ry estimated scf accuracy < 0.80303655 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 4.6 total cpu time spent up to now is 200.7 secs total energy = -298.52304417 Ry Harris-Foulkes estimate = -298.83961278 Ry estimated scf accuracy < 0.91626892 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 227.2 secs total energy = -298.27729684 Ry Harris-Foulkes estimate = -298.55120964 Ry estimated scf accuracy < 0.35556831 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 4.0 total cpu time spent up to now is 287.8 secs total energy = -298.49429925 Ry Harris-Foulkes estimate = -299.11660041 Ry estimated scf accuracy < 1.72256649 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 4.1 total cpu time spent up to now is 334.0 secs total energy = -298.53009527 Ry Harris-Foulkes estimate = -298.62141793 Ry estimated scf accuracy < 0.26512002 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 2.9 total cpu time spent up to now is 367.5 secs total energy = -298.55505747 Ry Harris-Foulkes estimate = -298.56394129 Ry estimated scf accuracy < 0.05652351 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 3.6 total cpu time spent up to now is 410.4 secs total energy = -298.57055066 Ry Harris-Foulkes estimate = -298.57099718 Ry estimated scf accuracy < 0.00652732 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.02E-05, avg # of iterations = 9.2 total cpu time spent up to now is 469.8 secs total energy = -298.57029407 Ry Harris-Foulkes estimate = -298.57117335 Ry estimated scf accuracy < 0.00491391 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 496.4 secs total energy = -298.56900487 Ry Harris-Foulkes estimate = -298.57040844 Ry estimated scf accuracy < 0.00303678 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-06, avg # of iterations = 4.9 total cpu time spent up to now is 548.9 secs total energy = -298.56981049 Ry Harris-Foulkes estimate = -298.56979989 Ry estimated scf accuracy < 0.00000651 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.6 total cpu time spent up to now is 611.8 secs total energy = -298.56985515 Ry Harris-Foulkes estimate = -298.56984483 Ry estimated scf accuracy < 0.00008658 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 638.3 secs total energy = -298.56980403 Ry Harris-Foulkes estimate = -298.56985541 Ry estimated scf accuracy < 0.00010730 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 696.7 secs total energy = -298.56981662 Ry Harris-Foulkes estimate = -298.56982187 Ry estimated scf accuracy < 0.00001163 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 732.4 secs total energy = -298.56981755 Ry Harris-Foulkes estimate = -298.56981822 Ry estimated scf accuracy < 0.00000206 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 794.6 secs total energy = -298.56982198 Ry Harris-Foulkes estimate = -298.56982028 Ry estimated scf accuracy < 0.00000552 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 821.1 secs total energy = -298.56982114 Ry Harris-Foulkes estimate = -298.56982206 Ry estimated scf accuracy < 0.00000898 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 847.6 secs total energy = -298.56981875 Ry Harris-Foulkes estimate = -298.56982118 Ry estimated scf accuracy < 0.00000744 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 879.1 secs total energy = -298.56981685 Ry Harris-Foulkes estimate = -298.56981893 Ry estimated scf accuracy < 0.00000302 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 931.3 secs total energy = -298.56981801 Ry Harris-Foulkes estimate = -298.56981931 Ry estimated scf accuracy < 0.00000226 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 965.9 secs total energy = -298.56981851 Ry Harris-Foulkes estimate = -298.56981841 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1024.5 secs total energy = -298.56981860 Ry Harris-Foulkes estimate = -298.56981865 Ry estimated scf accuracy < 0.00000018 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 3.1 total cpu time spent up to now is 1064.3 secs total energy = -298.56981861 Ry Harris-Foulkes estimate = -298.56981861 Ry estimated scf accuracy < 0.00000007 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1090.8 secs total energy = -298.56981859 Ry Harris-Foulkes estimate = -298.56981862 Ry estimated scf accuracy < 0.00000008 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1132.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6553 PWs) bands (ev): -19.5082 -19.5082 -19.2702 -19.2702 -17.1653 -17.1653 -16.7576 -16.7576 -16.6611 -16.6611 -16.6586 -16.6586 -16.6480 -16.6480 -16.6437 -16.6437 -8.3144 -8.3144 -6.8706 -6.8706 -5.8892 -5.8892 -4.8930 -4.8930 -4.8176 -4.8176 -4.7727 -4.7727 -4.3979 -4.3979 -4.2662 -4.2662 -1.9565 -1.9565 -1.9413 -1.9413 -1.9384 -1.9384 -1.4045 -1.4045 -1.3941 -1.3941 -1.1356 -1.1356 -0.9245 -0.9245 -0.9058 -0.9058 -0.8697 -0.8697 -0.8004 -0.8004 0.0766 0.0766 0.2138 0.2138 0.4954 0.4954 0.7993 0.7993 0.8649 0.8649 1.0579 1.0579 6.8336 6.8336 9.4573 9.4573 10.3144 10.3144 10.4174 10.4174 10.4290 10.4290 10.7573 10.7574 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 0.1787 ( 6533 PWs) bands (ev): -19.4773 -19.4772 -19.3098 -19.3097 -17.1000 -17.1000 -16.8087 -16.8086 -16.6617 -16.6616 -16.6597 -16.6577 -16.6552 -16.6530 -16.6458 -16.6456 -8.1662 -8.1660 -7.2201 -7.2196 -5.5988 -5.5981 -4.9710 -4.9709 -4.7810 -4.7747 -4.7005 -4.6944 -4.4813 -4.4779 -4.3448 -4.3422 -1.9310 -1.9287 -1.9100 -1.9089 -1.8215 -1.8203 -1.3737 -1.3727 -1.3192 -1.3166 -1.1176 -1.1155 -1.0419 -1.0406 -1.0193 -1.0164 -0.9205 -0.9040 -0.8811 -0.8682 0.1701 0.1751 0.3720 0.3721 0.5353 0.5403 0.6656 0.6753 0.8067 0.8169 0.9589 0.9595 7.1591 7.1591 9.0096 9.0098 10.1566 10.1716 10.5714 10.5907 10.7877 10.7957 10.8112 10.8215 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 0.0000-0.3574 ( 6564 PWs) bands (ev): -19.3977 -19.3977 -19.3977 -19.3977 -16.9491 -16.9491 -16.9491 -16.9491 -16.6622 -16.6622 -16.6621 -16.6621 -16.6505 -16.6505 -16.6504 -16.6504 -7.7613 -7.7613 -7.7610 -7.7610 -5.2105 -5.2105 -5.2102 -5.2102 -4.6496 -4.6496 -4.6438 -4.6438 -4.5268 -4.5268 -4.5218 -4.5218 -1.8898 -1.8898 -1.8888 -1.8888 -1.5242 -1.5242 -1.5233 -1.5233 -1.2176 -1.2176 -1.2166 -1.2166 -1.0343 -1.0343 -1.0260 -1.0260 -1.0149 -1.0149 -1.0071 -1.0071 0.4005 0.4005 0.4097 0.4097 0.6229 0.6229 0.6299 0.6299 0.7301 0.7301 0.7321 0.7321 7.9999 7.9999 7.9999 7.9999 10.5485 10.5485 10.5639 10.5639 10.7227 10.7227 10.7348 10.7348 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 0.1667-0.0000 ( 6533 PWs) bands (ev): -19.4798 -19.4798 -19.2699 -19.2697 -17.1566 -17.1537 -16.7622 -16.7613 -16.7162 -16.7151 -16.6711 -16.6696 -16.6531 -16.6515 -16.6471 -16.6461 -8.1871 -8.1870 -6.8854 -6.8837 -5.8625 -5.8574 -4.8584 -4.8568 -4.8336 -4.8290 -4.7510 -4.7460 -4.4174 -4.4144 -4.2821 -4.2798 -2.0946 -2.0916 -1.9100 -1.9047 -1.8353 -1.8341 -1.4167 -1.4156 -1.3799 -1.3758 -1.1424 -1.1386 -1.0501 -1.0385 -0.9246 -0.9210 -0.8825 -0.8733 -0.7993 -0.7946 0.0737 0.0763 0.2500 0.2554 0.4543 0.4581 0.7349 0.7357 0.8237 0.8249 0.9873 0.9893 7.1105 7.1106 9.5589 9.5626 10.2950 10.3021 10.4280 10.4303 10.5168 10.5186 10.8623 10.8644 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 0.1667 0.1787 ( 6544 PWs) bands (ev): -19.4520 -19.4520 -19.3042 -19.3040 -17.1000 -17.0973 -16.8301 -16.8292 -16.6983 -16.6956 -16.6755 -16.6715 -16.6526 -16.6514 -16.6478 -16.6456 -8.0528 -8.0527 -7.1946 -7.1939 -5.5933 -5.5894 -4.9681 -4.9649 -4.7540 -4.7487 -4.6944 -4.6901 -4.4862 -4.4819 -4.3537 -4.3507 -2.0415 -2.0383 -1.8831 -1.8806 -1.7832 -1.7783 -1.4106 -1.4065 -1.3643 -1.3624 -1.2036 -1.1988 -1.0662 -1.0572 -0.9705 -0.9668 -0.9021 -0.8882 -0.8470 -0.8391 0.1313 0.1366 0.3578 0.3656 0.5430 0.5488 0.6053 0.6144 0.7273 0.7371 0.9591 0.9609 7.4079 7.4079 9.1424 9.1438 10.1492 10.1610 10.5882 10.5985 10.7463 10.7551 10.8433 10.8503 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 0.1667-0.3574 ( 6530 PWs) bands (ev): -19.3813 -19.3813 -19.3812 -19.3812 -16.9663 -16.9663 -16.9640 -16.9640 -16.6842 -16.6842 -16.6798 -16.6798 -16.6515 -16.6515 -16.6473 -16.6473 -7.6854 -7.6854 -7.6850 -7.6850 -5.2135 -5.2135 -5.2099 -5.2099 -4.6393 -4.6393 -4.6330 -4.6330 -4.5209 -4.5209 -4.5161 -4.5161 -1.9124 -1.9124 -1.9093 -1.9093 -1.6337 -1.6337 -1.6284 -1.6284 -1.2532 -1.2532 -1.2522 -1.2522 -1.0252 -1.0252 -1.0109 -1.0109 -0.9280 -0.9280 -0.9162 -0.9162 0.3334 0.3334 0.3427 0.3427 0.5320 0.5320 0.5424 0.5424 0.7968 0.7968 0.8007 0.8007 8.1896 8.1896 8.1900 8.1900 10.4471 10.4471 10.4588 10.4588 10.8390 10.8390 10.8518 10.8518 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 0.3333-0.0000 ( 6525 PWs) bands (ev): -19.4089 -19.4088 -19.2822 -19.2818 -17.1154 -17.1107 -16.8648 -16.8600 -16.7655 -16.7636 -16.6992 -16.6972 -16.6515 -16.6507 -16.6475 -16.6468 -7.8535 -7.8533 -7.0584 -7.0570 -5.6732 -5.6669 -5.0141 -5.0109 -4.7201 -4.7116 -4.6233 -4.6158 -4.4820 -4.4782 -4.3230 -4.3188 -2.1843 -2.1822 -1.8001 -1.7925 -1.7544 -1.7530 -1.5373 -1.5348 -1.4320 -1.4267 -1.3730 -1.3723 -1.1786 -1.1740 -0.8775 -0.8758 -0.8560 -0.8432 -0.7638 -0.7535 0.0560 0.0573 0.3397 0.3452 0.4742 0.4804 0.5738 0.5761 0.7506 0.7529 0.8058 0.8089 7.8260 7.8262 9.7078 9.7097 9.9495 9.9537 10.4998 10.5053 10.6191 10.6239 10.8149 10.8206 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 0.3333 0.1787 ( 6520 PWs) bands (ev): -19.3912 -19.3911 -19.3017 -19.3014 -17.0845 -17.0804 -16.9143 -16.9131 -16.7409 -16.7397 -16.7023 -16.6995 -16.6509 -16.6500 -16.6479 -16.6463 -7.7669 -7.7667 -7.2254 -7.2246 -5.5048 -5.4994 -5.0470 -5.0456 -4.6741 -4.6679 -4.6229 -4.6174 -4.5174 -4.5128 -4.3804 -4.3765 -2.1753 -2.1734 -1.8773 -1.8750 -1.7109 -1.7051 -1.6014 -1.5977 -1.3836 -1.3825 -1.3118 -1.3078 -1.1238 -1.1167 -0.9199 -0.9142 -0.8802 -0.8705 -0.8148 -0.8074 0.1189 0.1235 0.2863 0.2920 0.4585 0.4674 0.5399 0.5488 0.7006 0.7023 0.9246 0.9258 8.0577 8.0579 9.4812 9.4837 9.8637 9.8669 10.3746 10.3757 10.6810 10.6876 10.9600 10.9626 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 0.3333-0.3574 ( 6522 PWs) bands (ev): -19.3474 -19.3474 -19.3473 -19.3473 -17.0058 -17.0058 -17.0035 -17.0035 -16.7150 -16.7150 -16.7120 -16.7120 -16.6500 -16.6500 -16.6471 -16.6471 -7.5300 -7.5300 -7.5296 -7.5296 -5.2179 -5.2179 -5.2140 -5.2140 -4.6056 -4.6056 -4.6003 -4.6003 -4.5133 -4.5133 -4.5093 -4.5093 -2.0734 -2.0734 -2.0712 -2.0712 -1.6291 -1.6291 -1.6250 -1.6250 -1.3152 -1.3152 -1.3144 -1.3144 -1.0107 -1.0107 -0.9979 -0.9979 -0.8947 -0.8947 -0.8842 -0.8842 0.2538 0.2538 0.2636 0.2636 0.3876 0.3876 0.3973 0.3973 0.8862 0.8862 0.8884 0.8884 8.6874 8.6874 8.6884 8.6884 10.1460 10.1460 10.1517 10.1517 10.8051 10.8051 10.8084 10.8084 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 = 0.0000-0.5000 0.0000 ( 6536 PWs) bands (ev): -19.3410 -19.3410 -19.3199 -19.3199 -17.0283 -17.0283 -16.9986 -16.9986 -16.7690 -16.7690 -16.7098 -16.7098 -16.6500 -16.6500 -16.6479 -16.6479 -7.4530 -7.4530 -7.4044 -7.4044 -5.4369 -5.4369 -5.1958 -5.1958 -4.6055 -4.6055 -4.5841 -4.5841 -4.4967 -4.4967 -4.3714 -4.3714 -2.1398 -2.1398 -1.8899 -1.8899 -1.6882 -1.6882 -1.6530 -1.6530 -1.4816 -1.4816 -1.3275 -1.3275 -1.2965 -1.2965 -0.8842 -0.8842 -0.8036 -0.8036 -0.7774 -0.7774 0.1097 0.1097 0.3754 0.3754 0.5232 0.5232 0.5450 0.5450 0.6543 0.6543 0.6829 0.6829 8.7404 8.7404 8.8305 8.8305 9.9951 9.9951 10.5896 10.5896 10.8843 10.8843 10.9534 10.9769 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 = 0.0000-0.5000 0.1787 ( 6526 PWs) bands (ev): -19.3375 -19.3375 -19.3227 -19.3226 -17.0310 -17.0304 -17.0117 -17.0110 -16.7526 -16.7521 -16.7131 -16.7117 -16.6501 -16.6488 -16.6488 -16.6468 -7.4564 -7.4564 -7.4228 -7.4228 -5.3598 -5.3586 -5.1774 -5.1769 -4.5954 -4.5937 -4.5844 -4.5834 -4.5240 -4.5207 -4.4162 -4.4157 -2.1702 -2.1692 -2.0445 -2.0431 -1.6315 -1.6313 -1.6134 -1.6119 -1.3875 -1.3867 -1.3039 -1.3015 -1.2426 -1.2420 -0.9265 -0.9200 -0.8584 -0.8517 -0.8248 -0.8247 0.1739 0.1759 0.3128 0.3166 0.3727 0.3728 0.4104 0.4123 0.8291 0.8306 0.8355 0.8374 8.9071 8.9083 8.9532 8.9533 9.8468 9.8515 10.2824 10.2855 10.6711 10.6734 10.7029 10.7060 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 = 0.0000-0.5000-0.3574 ( 6520 PWs) bands (ev): -19.3298 -19.3298 -19.3297 -19.3297 -17.0285 -17.0285 -17.0276 -17.0276 -16.7266 -16.7266 -16.7251 -16.7251 -16.6495 -16.6495 -16.6471 -16.6471 -7.4503 -7.4503 -7.4503 -7.4503 -5.2194 -5.2194 -5.2180 -5.2180 -4.5781 -4.5781 -4.5761 -4.5761 -4.5124 -4.5124 -4.5122 -4.5122 -2.1767 -2.1767 -2.1753 -2.1753 -1.5649 -1.5649 -1.5635 -1.5635 -1.3409 -1.3409 -1.3399 -1.3399 -1.0484 -1.0484 -1.0439 -1.0439 -0.8968 -0.8968 -0.8931 -0.8931 0.2375 0.2375 0.2457 0.2457 0.3279 0.3279 0.3340 0.3340 0.9211 0.9211 0.9227 0.9227 9.1649 9.1649 9.1669 9.1669 9.7333 9.7333 9.7342 9.7342 10.5790 10.5790 10.5798 10.5798 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 0.0001-0.0000 ( 6533 PWs) bands (ev): -19.4798 -19.4798 -19.2699 -19.2697 -17.1566 -17.1537 -16.7622 -16.7613 -16.7162 -16.7151 -16.6711 -16.6696 -16.6531 -16.6515 -16.6471 -16.6461 -8.1871 -8.1870 -6.8854 -6.8837 -5.8625 -5.8574 -4.8584 -4.8568 -4.8336 -4.8290 -4.7510 -4.7460 -4.4174 -4.4144 -4.2821 -4.2798 -2.0946 -2.0916 -1.9100 -1.9047 -1.8353 -1.8341 -1.4167 -1.4156 -1.3799 -1.3758 -1.1424 -1.1386 -1.0501 -1.0385 -0.9246 -0.9210 -0.8825 -0.8733 -0.7993 -0.7946 0.0737 0.0763 0.2500 0.2554 0.4543 0.4581 0.7349 0.7357 0.8237 0.8249 0.9873 0.9893 7.1105 7.1106 9.5589 9.5626 10.2950 10.3021 10.4280 10.4303 10.5168 10.5186 10.8603 10.8640 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 0.0001 0.1787 ( 6544 PWs) bands (ev): -19.4520 -19.4520 -19.3042 -19.3040 -17.1000 -17.0973 -16.8301 -16.8292 -16.6983 -16.6956 -16.6755 -16.6715 -16.6526 -16.6514 -16.6478 -16.6456 -8.0528 -8.0527 -7.1946 -7.1939 -5.5933 -5.5894 -4.9681 -4.9649 -4.7540 -4.7487 -4.6944 -4.6901 -4.4862 -4.4819 -4.3537 -4.3507 -2.0415 -2.0383 -1.8831 -1.8806 -1.7832 -1.7783 -1.4106 -1.4065 -1.3643 -1.3624 -1.2036 -1.1988 -1.0662 -1.0572 -0.9705 -0.9668 -0.9021 -0.8882 -0.8470 -0.8391 0.1313 0.1366 0.3578 0.3656 0.5430 0.5488 0.6053 0.6144 0.7273 0.7371 0.9591 0.9609 7.4079 7.4079 9.1424 9.1438 10.1492 10.1610 10.5882 10.5985 10.7463 10.7550 10.8434 10.8503 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 0.0001-0.3574 ( 6530 PWs) bands (ev): -19.3813 -19.3813 -19.3812 -19.3812 -16.9663 -16.9663 -16.9640 -16.9640 -16.6842 -16.6842 -16.6798 -16.6798 -16.6515 -16.6515 -16.6473 -16.6473 -7.6854 -7.6854 -7.6850 -7.6850 -5.2135 -5.2135 -5.2099 -5.2099 -4.6393 -4.6393 -4.6330 -4.6330 -4.5209 -4.5209 -4.5161 -4.5161 -1.9124 -1.9124 -1.9093 -1.9093 -1.6337 -1.6337 -1.6284 -1.6284 -1.2532 -1.2532 -1.2522 -1.2522 -1.0252 -1.0252 -1.0109 -1.0109 -0.9280 -0.9280 -0.9162 -0.9162 0.3334 0.3334 0.3427 0.3427 0.5320 0.5320 0.5424 0.5424 0.7968 0.7968 0.8007 0.8007 8.1896 8.1896 8.1900 8.1900 10.4471 10.4471 10.4588 10.4588 10.8390 10.8390 10.8518 10.8518 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 0.1668-0.0000 ( 6543 PWs) bands (ev): -19.4532 -19.4532 -19.2662 -19.2658 -17.1503 -17.1464 -16.7711 -16.7701 -16.7622 -16.7617 -16.6782 -16.6749 -16.6597 -16.6586 -16.6539 -16.6532 -8.0606 -8.0605 -6.8717 -6.8692 -5.8612 -5.8547 -4.9888 -4.9878 -4.7678 -4.7640 -4.6453 -4.6414 -4.3948 -4.3945 -4.3158 -4.3122 -2.0432 -2.0370 -1.9761 -1.9642 -1.8955 -1.8911 -1.4134 -1.4125 -1.3324 -1.3258 -1.1651 -1.1643 -1.1055 -1.0987 -0.9979 -0.9887 -0.9633 -0.9469 -0.7174 -0.7117 0.0591 0.0636 0.3210 0.3295 0.3927 0.3957 0.6833 0.6842 0.7728 0.7758 0.9301 0.9348 7.3735 7.3735 9.7819 9.7885 10.2729 10.2757 10.4282 10.4323 10.4807 10.4857 10.9508 10.9524 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 0.1668 0.1787 ( 6536 PWs) bands (ev): -19.4282 -19.4282 -19.2963 -19.2960 -17.1006 -17.0969 -16.8543 -16.8523 -16.7232 -16.7203 -16.6851 -16.6808 -16.6583 -16.6568 -16.6531 -16.6517 -7.9376 -7.9375 -7.1515 -7.1504 -5.6093 -5.6043 -5.0344 -5.0331 -4.7353 -4.7344 -4.6117 -4.6109 -4.4693 -4.4677 -4.3697 -4.3665 -2.0242 -2.0218 -1.8938 -1.8894 -1.8483 -1.8456 -1.4916 -1.4888 -1.3902 -1.3889 -1.2143 -1.2096 -1.0693 -1.0561 -0.9788 -0.9761 -0.9082 -0.8940 -0.7915 -0.7846 0.1066 0.1153 0.3281 0.3371 0.5150 0.5184 0.5766 0.5809 0.7008 0.7079 0.9230 0.9239 7.6534 7.6536 9.3179 9.3197 10.2790 10.2892 10.4720 10.4758 10.7977 10.8024 10.8568 10.8657 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 0.1668-0.3574 ( 6508 PWs) bands (ev): -19.3648 -19.3648 -19.3646 -19.3646 -16.9813 -16.9813 -16.9780 -16.9780 -16.7008 -16.7008 -16.6952 -16.6952 -16.6567 -16.6567 -16.6512 -16.6512 -7.6009 -7.6009 -7.6003 -7.6003 -5.2462 -5.2462 -5.2424 -5.2424 -4.6267 -4.6267 -4.6230 -4.6230 -4.4966 -4.4966 -4.4917 -4.4917 -1.8898 -1.8898 -1.8865 -1.8865 -1.7473 -1.7473 -1.7443 -1.7443 -1.3043 -1.3043 -1.3020 -1.3020 -0.9753 -0.9753 -0.9683 -0.9683 -0.8858 -0.8858 -0.8806 -0.8806 0.2654 0.2654 0.2745 0.2745 0.4993 0.4993 0.5092 0.5092 0.8034 0.8034 0.8047 0.8047 8.3964 8.3964 8.3968 8.3968 10.5296 10.5296 10.5386 10.5386 10.8018 10.8019 10.8096 10.8096 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 0.3335-0.0000 ( 6515 PWs) bands (ev): -19.3866 -19.3865 -19.2713 -19.2708 -17.1180 -17.1130 -16.8976 -16.8940 -16.7686 -16.7673 -16.7067 -16.7032 -16.6643 -16.6642 -16.6585 -16.6578 -7.7304 -7.7302 -6.9826 -6.9805 -5.7444 -5.7371 -5.1900 -5.1873 -4.6289 -4.6230 -4.5166 -4.5107 -4.4207 -4.4204 -4.3306 -4.3263 -2.1243 -2.1233 -1.8969 -1.8962 -1.8539 -1.8497 -1.5693 -1.5672 -1.3978 -1.3942 -1.3329 -1.3246 -1.1537 -1.1525 -0.9907 -0.9747 -0.9733 -0.9715 -0.7046 -0.6970 0.0785 0.0822 0.3629 0.3729 0.4542 0.4642 0.5293 0.5318 0.6938 0.6988 0.7781 0.7849 8.0482 8.0485 9.8882 9.8893 10.1023 10.1078 10.2860 10.2931 10.6848 10.6875 10.8051 10.8082 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 0.3335 0.1787 ( 6529 PWs) bands (ev): -19.3705 -19.3703 -19.2890 -19.2886 -17.0898 -17.0852 -16.9382 -16.9356 -16.7512 -16.7495 -16.7116 -16.7077 -16.6641 -16.6623 -16.6587 -16.6570 -7.6485 -7.6483 -7.1398 -7.1386 -5.5873 -5.5811 -5.2056 -5.2031 -4.6146 -4.6114 -4.5173 -4.5153 -4.4652 -4.4634 -4.3676 -4.3639 -2.1319 -2.1306 -1.8629 -1.8596 -1.8293 -1.8244 -1.6901 -1.6868 -1.4238 -1.4222 -1.2683 -1.2659 -1.1457 -1.1347 -0.9365 -0.9295 -0.9203 -0.9102 -0.7713 -0.7631 0.1223 0.1307 0.2545 0.2628 0.3989 0.4007 0.5585 0.5606 0.6812 0.6822 0.8687 0.8702 8.2790 8.2794 9.6513 9.6539 9.9986 10.0018 10.4397 10.4443 10.6485 10.6529 10.9110 10.9128 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 0.3335-0.3574 ( 6514 PWs) bands (ev): -19.3305 -19.3305 -19.3302 -19.3302 -17.0188 -17.0188 -17.0152 -17.0152 -16.7275 -16.7275 -16.7232 -16.7232 -16.6621 -16.6621 -16.6575 -16.6575 -7.4257 -7.4257 -7.4250 -7.4250 -5.3316 -5.3316 -5.3273 -5.3273 -4.5704 -4.5704 -4.5669 -4.5669 -4.4499 -4.4499 -4.4441 -4.4441 -2.0429 -2.0429 -2.0405 -2.0405 -1.7189 -1.7189 -1.7154 -1.7154 -1.3904 -1.3904 -1.3876 -1.3876 -0.9532 -0.9532 -0.9423 -0.9423 -0.8744 -0.8744 -0.8653 -0.8653 0.1884 0.1884 0.1953 0.1953 0.3945 0.3945 0.4017 0.4017 0.8462 0.8462 0.8471 0.8471 8.8988 8.8988 8.9001 8.9001 10.2358 10.2358 10.2416 10.2416 10.8455 10.8455 10.8518 10.8518 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 = 0.1667-0.4999 0.0000 ( 6516 PWs) bands (ev): -19.3228 -19.3227 -19.3037 -19.3035 -17.0426 -17.0400 -17.0184 -17.0170 -16.7722 -16.7716 -16.7194 -16.7170 -16.6675 -16.6670 -16.6584 -16.6580 -7.3432 -7.3423 -7.2907 -7.2902 -5.5722 -5.5673 -5.3517 -5.3504 -4.5469 -4.5455 -4.4801 -4.4784 -4.4280 -4.4257 -4.3257 -4.3238 -2.1281 -2.1269 -1.8923 -1.8891 -1.7962 -1.7924 -1.7476 -1.7427 -1.4811 -1.4790 -1.2922 -1.2907 -1.2040 -1.2015 -0.9706 -0.9641 -0.9246 -0.9180 -0.8217 -0.8125 0.1606 0.1625 0.3731 0.3742 0.5239 0.5291 0.5397 0.5415 0.5951 0.5990 0.6427 0.6470 8.9212 8.9219 8.9793 8.9795 10.0050 10.0100 10.4989 10.5011 10.8827 10.8868 10.9356 10.9416 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 = 0.1667-0.4999 0.1787 ( 6523 PWs) bands (ev): -19.3197 -19.3196 -19.3062 -19.3060 -17.0440 -17.0415 -17.0277 -17.0261 -16.7594 -16.7582 -16.7228 -16.7203 -16.6672 -16.6651 -16.6602 -16.6578 -7.3439 -7.3433 -7.3074 -7.3072 -5.5040 -5.4996 -5.3405 -5.3396 -4.5432 -4.5412 -4.4812 -4.4788 -4.4488 -4.4463 -4.3680 -4.3657 -2.1545 -2.1533 -2.0318 -2.0291 -1.7465 -1.7429 -1.6734 -1.6699 -1.4149 -1.4115 -1.3562 -1.3516 -1.1717 -1.1657 -0.9365 -0.9293 -0.9137 -0.9094 -0.8259 -0.8204 0.1917 0.1951 0.2809 0.2851 0.3342 0.3370 0.4168 0.4202 0.7802 0.7809 0.8033 0.8055 9.0671 9.0687 9.1408 9.1415 9.8716 9.8756 10.4667 10.4680 10.5450 10.5466 10.9338 10.9351 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 = 0.1667-0.4999-0.3574 ( 6512 PWs) bands (ev): -19.3127 -19.3127 -19.3125 -19.3125 -17.0414 -17.0414 -17.0383 -17.0383 -16.7370 -16.7370 -16.7343 -16.7343 -16.6644 -16.6644 -16.6602 -16.6602 -7.3343 -7.3343 -7.3339 -7.3339 -5.3826 -5.3826 -5.3784 -5.3784 -4.5113 -4.5113 -4.5072 -4.5072 -4.4426 -4.4426 -4.4374 -4.4374 -2.1564 -2.1564 -2.1542 -2.1542 -1.6259 -1.6259 -1.6230 -1.6230 -1.4436 -1.4436 -1.4392 -1.4392 -1.0170 -1.0170 -1.0075 -1.0075 -0.8557 -0.8557 -0.8472 -0.8472 0.1812 0.1812 0.1889 0.1889 0.3307 0.3307 0.3370 0.3370 0.8731 0.8731 0.8750 0.8750 9.3526 9.3526 9.3550 9.3550 9.8322 9.8322 9.8337 9.8337 10.6748 10.6748 10.6762 10.6762 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 = 0.1667-0.3332 0.0000 ( 6518 PWs) bands (ev): -19.3836 -19.3835 -19.2748 -19.2744 -17.1185 -17.1133 -16.8884 -16.8850 -16.7704 -16.7686 -16.7100 -16.7056 -16.6704 -16.6696 -16.6563 -16.6562 -7.7328 -7.7325 -6.9677 -6.9660 -5.7979 -5.7905 -5.1328 -5.1315 -4.6504 -4.6430 -4.5487 -4.5415 -4.4467 -4.4408 -4.2672 -4.2646 -2.2009 -2.1964 -1.8429 -1.8311 -1.7998 -1.7963 -1.5360 -1.5329 -1.4610 -1.4520 -1.2948 -1.2943 -1.1514 -1.1475 -0.9608 -0.9513 -0.9491 -0.9416 -0.8399 -0.8372 0.1541 0.1595 0.3470 0.3570 0.4193 0.4294 0.5629 0.5649 0.6692 0.6715 0.7843 0.7859 8.0602 8.0603 9.6023 9.6042 9.9762 9.9806 10.5608 10.5700 10.7409 10.7440 10.7841 10.7894 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 = 0.1667-0.3332 0.1787 ( 6530 PWs) bands (ev): -19.3683 -19.3682 -19.2914 -19.2910 -17.0909 -17.0861 -16.9350 -16.9325 -16.7477 -16.7463 -16.7122 -16.7081 -16.6696 -16.6667 -16.6594 -16.6559 -7.6514 -7.6512 -7.1343 -7.1334 -5.6254 -5.6189 -5.1726 -5.1693 -4.6115 -4.6049 -4.5451 -4.5382 -4.4738 -4.4674 -4.3304 -4.3269 -2.1948 -2.1914 -1.9059 -1.9029 -1.7288 -1.7196 -1.6550 -1.6512 -1.3716 -1.3678 -1.3171 -1.3148 -1.1419 -1.1388 -0.9853 -0.9817 -0.8808 -0.8786 -0.8071 -0.8053 0.1120 0.1155 0.2849 0.2896 0.4186 0.4264 0.5233 0.5324 0.6725 0.6758 0.8843 0.8865 8.2766 8.2768 9.5242 9.5262 9.8284 9.8314 10.4975 10.5014 10.7303 10.7390 10.9355 10.9417 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 = 0.1667-0.3332-0.3574 ( 6514 PWs) bands (ev): -19.3305 -19.3305 -19.3303 -19.3303 -17.0197 -17.0197 -17.0160 -17.0160 -16.7237 -16.7237 -16.7196 -16.7196 -16.6649 -16.6649 -16.6602 -16.6602 -7.4276 -7.4276 -7.4271 -7.4271 -5.3413 -5.3413 -5.3358 -5.3358 -4.5394 -4.5394 -4.5329 -4.5329 -4.4639 -4.4639 -4.4589 -4.4589 -2.1008 -2.1008 -2.0974 -2.0974 -1.6332 -1.6332 -1.6275 -1.6275 -1.3966 -1.3966 -1.3919 -1.3919 -1.0307 -1.0307 -1.0204 -1.0204 -0.8250 -0.8250 -0.8163 -0.8163 0.1779 0.1779 0.1851 0.1851 0.3918 0.3918 0.3991 0.3991 0.8598 0.8598 0.8629 0.8629 8.8514 8.8514 8.8527 8.8527 10.1622 10.1622 10.1699 10.1699 10.8487 10.8487 10.8525 10.8525 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 = 0.1667-0.1665-0.0000 ( 6525 PWs) bands (ev): -19.4516 -19.4516 -19.2682 -19.2679 -17.1502 -17.1462 -16.7653 -16.7652 -16.7508 -16.7507 -16.6882 -16.6826 -16.6684 -16.6681 -16.6521 -16.6516 -8.0612 -8.0611 -6.8604 -6.8582 -5.8941 -5.8867 -4.9362 -4.9361 -4.7790 -4.7707 -4.6890 -4.6809 -4.4352 -4.4295 -4.2552 -4.2550 -2.1632 -2.1572 -1.9101 -1.8968 -1.7785 -1.7779 -1.3943 -1.3859 -1.3845 -1.3831 -1.2054 -1.2037 -1.0308 -1.0274 -0.9737 -0.9562 -0.9459 -0.9307 -0.8510 -0.8490 0.1482 0.1522 0.2579 0.2627 0.3957 0.4041 0.7071 0.7075 0.7525 0.7532 0.9323 0.9324 7.3749 7.3749 9.5207 9.5209 10.3028 10.3070 10.4828 10.4894 10.5386 10.5509 10.7316 10.7328 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 = 0.1667-0.1665 0.1787 ( 6539 PWs) bands (ev): -19.4271 -19.4270 -19.2977 -19.2974 -17.1012 -17.0973 -16.8527 -16.8506 -16.7112 -16.7091 -16.6884 -16.6834 -16.6682 -16.6641 -16.6557 -16.6508 -7.9389 -7.9388 -7.1491 -7.1482 -5.6314 -5.6254 -5.0198 -5.0151 -4.7119 -4.7108 -4.6506 -4.6462 -4.4869 -4.4803 -4.3290 -4.3260 -2.1249 -2.1201 -1.8758 -1.8719 -1.7489 -1.7424 -1.4924 -1.4916 -1.3429 -1.3383 -1.2132 -1.2053 -1.1281 -1.1254 -0.9938 -0.9892 -0.8706 -0.8660 -0.8264 -0.8234 0.0970 0.0991 0.3654 0.3727 0.5362 0.5403 0.5515 0.5622 0.6682 0.6770 0.9427 0.9453 7.6463 7.6464 9.2183 9.2192 10.0630 10.0726 10.6057 10.6088 10.7520 10.7696 10.8263 10.8272 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 = 0.1667-0.1665-0.3574 ( 6504 PWs) bands (ev): -19.3648 -19.3648 -19.3646 -19.3646 -16.9823 -16.9823 -16.9788 -16.9788 -16.6947 -16.6947 -16.6892 -16.6892 -16.6619 -16.6619 -16.6561 -16.6561 -7.6026 -7.6026 -7.6021 -7.6021 -5.2578 -5.2578 -5.2520 -5.2520 -4.6137 -4.6137 -4.6056 -4.6056 -4.4924 -4.4924 -4.4872 -4.4872 -1.9783 -1.9783 -1.9737 -1.9737 -1.6432 -1.6432 -1.6350 -1.6350 -1.2987 -1.2987 -1.2959 -1.2959 -1.0488 -1.0488 -1.0358 -1.0358 -0.8470 -0.8470 -0.8377 -0.8377 0.2538 0.2538 0.2603 0.2603 0.4994 0.4994 0.5076 0.5076 0.8177 0.8177 0.8222 0.8222 8.3630 8.3630 8.3637 8.3637 10.3279 10.3279 10.3403 10.3403 10.9302 10.9302 10.9431 10.9431 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 0.0002-0.0000 ( 6525 PWs) bands (ev): -19.4089 -19.4088 -19.2822 -19.2818 -17.1154 -17.1107 -16.8648 -16.8600 -16.7655 -16.7636 -16.6992 -16.6972 -16.6515 -16.6507 -16.6475 -16.6468 -7.8535 -7.8533 -7.0584 -7.0570 -5.6732 -5.6669 -5.0141 -5.0109 -4.7201 -4.7116 -4.6233 -4.6158 -4.4820 -4.4782 -4.3230 -4.3188 -2.1843 -2.1822 -1.8001 -1.7925 -1.7544 -1.7530 -1.5373 -1.5348 -1.4320 -1.4267 -1.3730 -1.3723 -1.1786 -1.1740 -0.8775 -0.8758 -0.8560 -0.8432 -0.7638 -0.7535 0.0560 0.0573 0.3397 0.3452 0.4742 0.4804 0.5738 0.5761 0.7506 0.7529 0.8058 0.8089 7.8260 7.8262 9.7078 9.7097 9.9495 9.9537 10.4998 10.5053 10.6191 10.6239 10.8149 10.8206 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 0.0002 0.1787 ( 6520 PWs) bands (ev): -19.3912 -19.3911 -19.3017 -19.3014 -17.0845 -17.0804 -16.9143 -16.9131 -16.7409 -16.7397 -16.7023 -16.6995 -16.6509 -16.6500 -16.6479 -16.6463 -7.7669 -7.7667 -7.2254 -7.2246 -5.5048 -5.4994 -5.0470 -5.0456 -4.6741 -4.6679 -4.6229 -4.6174 -4.5174 -4.5128 -4.3804 -4.3765 -2.1753 -2.1734 -1.8773 -1.8750 -1.7109 -1.7051 -1.6014 -1.5977 -1.3836 -1.3825 -1.3118 -1.3078 -1.1238 -1.1167 -0.9199 -0.9142 -0.8802 -0.8705 -0.8148 -0.8074 0.1189 0.1235 0.2863 0.2920 0.4585 0.4674 0.5399 0.5488 0.7006 0.7023 0.9246 0.9258 8.0577 8.0579 9.4812 9.4837 9.8637 9.8669 10.3746 10.3757 10.6809 10.6876 10.9600 10.9626 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 0.0002-0.3574 ( 6522 PWs) bands (ev): -19.3474 -19.3474 -19.3473 -19.3473 -17.0058 -17.0058 -17.0035 -17.0035 -16.7150 -16.7150 -16.7120 -16.7120 -16.6500 -16.6500 -16.6471 -16.6471 -7.5300 -7.5300 -7.5296 -7.5296 -5.2179 -5.2179 -5.2140 -5.2140 -4.6056 -4.6056 -4.6003 -4.6003 -4.5133 -4.5133 -4.5093 -4.5093 -2.0734 -2.0734 -2.0712 -2.0712 -1.6291 -1.6291 -1.6250 -1.6250 -1.3152 -1.3152 -1.3144 -1.3144 -1.0107 -1.0107 -0.9979 -0.9979 -0.8947 -0.8947 -0.8842 -0.8842 0.2538 0.2538 0.2636 0.2636 0.3876 0.3876 0.3973 0.3973 0.8862 0.8862 0.8884 0.8884 8.6874 8.6874 8.6884 8.6884 10.1460 10.1460 10.1517 10.1517 10.8051 10.8051 10.8084 10.8084 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 0.1669-0.0000 ( 6515 PWs) bands (ev): -19.3866 -19.3865 -19.2713 -19.2708 -17.1180 -17.1130 -16.8976 -16.8940 -16.7686 -16.7673 -16.7067 -16.7032 -16.6643 -16.6642 -16.6585 -16.6578 -7.7304 -7.7302 -6.9826 -6.9805 -5.7444 -5.7371 -5.1900 -5.1873 -4.6289 -4.6230 -4.5166 -4.5107 -4.4207 -4.4204 -4.3306 -4.3263 -2.1243 -2.1233 -1.8969 -1.8962 -1.8539 -1.8497 -1.5693 -1.5672 -1.3978 -1.3942 -1.3329 -1.3246 -1.1537 -1.1525 -0.9907 -0.9747 -0.9733 -0.9715 -0.7046 -0.6970 0.0785 0.0822 0.3629 0.3729 0.4542 0.4642 0.5293 0.5318 0.6938 0.6988 0.7781 0.7849 8.0482 8.0485 9.8882 9.8893 10.1023 10.1078 10.2860 10.2931 10.6848 10.6875 10.8051 10.8082 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 0.1669 0.1787 ( 6529 PWs) bands (ev): -19.3705 -19.3703 -19.2890 -19.2886 -17.0898 -17.0852 -16.9382 -16.9356 -16.7512 -16.7495 -16.7116 -16.7077 -16.6641 -16.6623 -16.6587 -16.6570 -7.6485 -7.6483 -7.1398 -7.1386 -5.5873 -5.5811 -5.2056 -5.2031 -4.6146 -4.6114 -4.5173 -4.5153 -4.4652 -4.4634 -4.3676 -4.3639 -2.1319 -2.1306 -1.8629 -1.8596 -1.8293 -1.8244 -1.6901 -1.6868 -1.4238 -1.4222 -1.2683 -1.2659 -1.1457 -1.1347 -0.9365 -0.9295 -0.9203 -0.9102 -0.7713 -0.7631 0.1223 0.1307 0.2545 0.2628 0.3989 0.4007 0.5585 0.5606 0.6812 0.6822 0.8687 0.8702 8.2790 8.2794 9.6513 9.6539 9.9986 10.0018 10.4397 10.4443 10.6485 10.6529 10.9109 10.9128 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 0.1669-0.3574 ( 6514 PWs) bands (ev): -19.3305 -19.3305 -19.3302 -19.3302 -17.0188 -17.0188 -17.0152 -17.0152 -16.7275 -16.7275 -16.7232 -16.7232 -16.6621 -16.6621 -16.6575 -16.6575 -7.4257 -7.4257 -7.4250 -7.4250 -5.3316 -5.3316 -5.3273 -5.3273 -4.5704 -4.5704 -4.5669 -4.5669 -4.4499 -4.4499 -4.4441 -4.4441 -2.0429 -2.0429 -2.0405 -2.0405 -1.7189 -1.7189 -1.7154 -1.7154 -1.3904 -1.3904 -1.3876 -1.3876 -0.9532 -0.9532 -0.9423 -0.9423 -0.8744 -0.8744 -0.8653 -0.8653 0.1884 0.1884 0.1953 0.1953 0.3945 0.3945 0.4017 0.4017 0.8462 0.8462 0.8471 0.8471 8.8988 8.8988 8.9001 8.9001 10.2358 10.2358 10.2416 10.2416 10.8455 10.8455 10.8518 10.8518 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 0.3336-0.0000 ( 6536 PWs) bands (ev): -19.3319 -19.3319 -19.2579 -19.2575 -17.1135 -17.1085 -16.9816 -16.9810 -16.7734 -16.7729 -16.7320 -16.7270 -16.6831 -16.6827 -16.6696 -16.6695 -7.4144 -7.4142 -6.8902 -6.8878 -5.8497 -5.8416 -5.4743 -5.4713 -4.4924 -4.4894 -4.3642 -4.3593 -4.3384 -4.3368 -4.2894 -4.2861 -2.0738 -2.0700 -2.0052 -1.9985 -1.8999 -1.8943 -1.6746 -1.6742 -1.4478 -1.4384 -1.3932 -1.3873 -1.2085 -1.1993 -1.0900 -1.0899 -1.0061 -1.0031 -0.7477 -0.7429 0.1369 0.1390 0.3871 0.3911 0.3957 0.3958 0.5151 0.5200 0.6282 0.6330 0.7028 0.7100 8.6102 8.6104 9.9280 9.9299 10.1238 10.1361 10.3813 10.3857 10.5502 10.5528 10.9935 10.9947 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 0.3336 0.1787 ( 6506 PWs) bands (ev): -19.3213 -19.3211 -19.2690 -19.2686 -17.0960 -17.0910 -17.0040 -17.0010 -16.7660 -16.7646 -16.7371 -16.7324 -16.6824 -16.6787 -16.6722 -16.6693 -7.3542 -7.3538 -6.9949 -6.9931 -5.7423 -5.7351 -5.4846 -5.4816 -4.4894 -4.4882 -4.3874 -4.3864 -4.3711 -4.3692 -4.3068 -4.3037 -2.0913 -2.0854 -1.9666 -1.9602 -1.8492 -1.8451 -1.7771 -1.7746 -1.5736 -1.5704 -1.2799 -1.2762 -1.2079 -1.2006 -1.0343 -1.0282 -0.8659 -0.8598 -0.8050 -0.8008 0.1974 0.2030 0.2105 0.2160 0.2905 0.2936 0.5595 0.5621 0.6716 0.6730 0.7547 0.7581 8.8238 8.8248 9.9470 9.9532 10.0229 10.0257 10.4872 10.4913 10.6506 10.6543 10.9478 10.9505 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 0.3336-0.3574 ( 6514 PWs) bands (ev): -19.2954 -19.2954 -19.2951 -19.2951 -17.0521 -17.0521 -17.0474 -17.0474 -16.7510 -16.7510 -16.7469 -16.7469 -16.6777 -16.6777 -16.6723 -16.6723 -7.1936 -7.1936 -7.1925 -7.1925 -5.5673 -5.5673 -5.5623 -5.5623 -4.4656 -4.4656 -4.4623 -4.4623 -4.3523 -4.3523 -4.3458 -4.3458 -2.0414 -2.0414 -2.0377 -2.0377 -1.8068 -1.8068 -1.7996 -1.7996 -1.5061 -1.5061 -1.5009 -1.5009 -0.9855 -0.9855 -0.9741 -0.9741 -0.8376 -0.8376 -0.8296 -0.8296 0.1346 0.1346 0.1404 0.1404 0.3869 0.3869 0.3946 0.3946 0.7714 0.7714 0.7735 0.7735 9.3785 9.3785 9.3815 9.3815 10.3173 10.3173 10.3230 10.3230 10.8550 10.8550 10.8592 10.8592 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 = 0.3333-0.4998 0.0000 ( 6518 PWs) bands (ev): -19.2845 -19.2844 -19.2704 -19.2702 -17.0753 -17.0722 -17.0633 -17.0624 -16.7771 -16.7767 -16.7452 -16.7414 -16.6892 -16.6889 -16.6723 -16.6722 -7.0828 -7.0812 -7.0266 -7.0259 -5.8405 -5.8359 -5.6437 -5.6423 -4.4460 -4.4450 -4.3145 -4.3135 -4.2838 -4.2808 -4.2343 -4.2326 -2.1387 -2.1371 -1.9265 -1.9239 -1.8815 -1.8768 -1.8192 -1.8156 -1.4984 -1.4914 -1.4096 -1.4066 -1.2762 -1.2645 -1.1266 -1.1243 -0.9437 -0.9435 -0.8392 -0.8368 0.1889 0.1897 0.2912 0.2925 0.4859 0.4901 0.5562 0.5612 0.5846 0.5916 0.6213 0.6248 9.2564 9.2574 9.4024 9.4030 10.0614 10.0672 10.3514 10.3550 10.8889 10.8893 11.0289 11.0318 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 = 0.3333-0.4998 0.1787 ( 6522 PWs) bands (ev): -19.2823 -19.2821 -19.2723 -19.2721 -17.0749 -17.0720 -17.0659 -17.0645 -16.7720 -16.7709 -16.7492 -16.7457 -16.6888 -16.6848 -16.6763 -16.6729 -7.0762 -7.0750 -7.0367 -7.0363 -5.7912 -5.7869 -5.6490 -5.6464 -4.4426 -4.4409 -4.3239 -4.3229 -4.3067 -4.3026 -4.2752 -4.2712 -2.1224 -2.1208 -2.0018 -1.9967 -1.8899 -1.8842 -1.7484 -1.7459 -1.5852 -1.5836 -1.3875 -1.3856 -1.2279 -1.2231 -1.0718 -1.0665 -0.9008 -0.8977 -0.8035 -0.7990 0.1724 0.1770 0.2482 0.2522 0.3494 0.3520 0.4666 0.4708 0.6742 0.6758 0.7189 0.7216 9.4105 9.4132 9.5991 9.5995 10.0240 10.0274 10.4759 10.4788 10.8255 10.8274 10.9356 10.9390 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 = 0.3333-0.4998-0.3574 ( 6518 PWs) bands (ev): -19.2772 -19.2772 -19.2768 -19.2768 -17.0726 -17.0726 -17.0680 -17.0680 -16.7602 -16.7602 -16.7575 -16.7575 -16.6834 -16.6834 -16.6780 -16.6780 -7.0586 -7.0586 -7.0573 -7.0573 -5.6984 -5.6984 -5.6932 -5.6932 -4.3989 -4.3989 -4.3960 -4.3960 -4.3106 -4.3106 -4.3055 -4.3055 -2.0993 -2.0993 -2.0961 -2.0961 -1.7734 -1.7734 -1.7668 -1.7668 -1.5506 -1.5506 -1.5457 -1.5457 -1.0818 -1.0818 -1.0714 -1.0714 -0.8089 -0.8089 -0.8019 -0.8019 0.1528 0.1528 0.1616 0.1616 0.3621 0.3621 0.3711 0.3711 0.7412 0.7412 0.7439 0.7439 9.7680 9.7680 9.7721 9.7721 10.1432 10.1432 10.1467 10.1467 10.8270 10.8270 10.8287 10.8288 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 = 0.3333-0.3331-0.0000 ( 6540 PWs) bands (ev): -19.3264 -19.3264 -19.2640 -19.2636 -17.1146 -17.1097 -16.9726 -16.9726 -16.7766 -16.7764 -16.7341 -16.7283 -16.6869 -16.6863 -16.6679 -16.6679 -7.4236 -7.4233 -6.8528 -6.8509 -5.9509 -5.9439 -5.3925 -5.3924 -4.5274 -4.5227 -4.3868 -4.3808 -4.3570 -4.3534 -4.2167 -4.2164 -2.1863 -2.1814 -1.9162 -1.9141 -1.8832 -1.8690 -1.6193 -1.6191 -1.4870 -1.4818 -1.3031 -1.2995 -1.2063 -1.1939 -1.0856 -1.0850 -1.0728 -1.0698 -0.8188 -0.8175 0.2061 0.2082 0.3341 0.3367 0.4710 0.4748 0.5162 0.5175 0.5613 0.5620 0.7162 0.7171 8.6522 8.6523 9.5955 9.5965 10.0792 10.0862 10.3941 10.4054 10.8599 10.8605 11.0096 11.0124 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 = 0.3333-0.3331 0.1787 ( 6512 PWs) bands (ev): -19.3174 -19.3172 -19.2733 -19.2729 -17.0976 -17.0926 -16.9999 -16.9968 -16.7652 -16.7640 -16.7370 -16.7317 -16.6864 -16.6820 -16.6724 -16.6686 -7.3627 -7.3623 -6.9776 -6.9764 -5.8089 -5.8027 -5.4295 -5.4259 -4.5055 -4.5005 -4.3896 -4.3832 -4.3745 -4.3705 -4.2788 -4.2757 -2.1875 -2.1840 -1.9624 -1.9574 -1.7860 -1.7813 -1.7460 -1.7401 -1.4656 -1.4612 -1.3560 -1.3469 -1.2201 -1.2099 -1.0084 -1.0003 -0.9546 -0.9480 -0.7862 -0.7820 0.1373 0.1451 0.2628 0.2720 0.3374 0.3431 0.5080 0.5154 0.6611 0.6640 0.7839 0.7866 8.8441 8.8442 9.7068 9.7106 9.9072 9.9096 10.5858 10.5927 10.6762 10.6782 11.0539 11.0583 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 = 0.3333-0.3331-0.3574 ( 6510 PWs) bands (ev): -19.2955 -19.2955 -19.2951 -19.2951 -17.0529 -17.0529 -17.0482 -17.0482 -16.7477 -16.7477 -16.7437 -16.7437 -16.6802 -16.6802 -16.6746 -16.6746 -7.1960 -7.1960 -7.1950 -7.1950 -5.5725 -5.5725 -5.5669 -5.5669 -4.4309 -4.4309 -4.4266 -4.4266 -4.3732 -4.3732 -4.3670 -4.3670 -2.1219 -2.1219 -2.1181 -2.1181 -1.6745 -1.6745 -1.6701 -1.6701 -1.5324 -1.5324 -1.5249 -1.5249 -1.0514 -1.0514 -1.0424 -1.0424 -0.7998 -0.7998 -0.7918 -0.7918 0.1291 0.1291 0.1375 0.1375 0.3715 0.3715 0.3792 0.3792 0.7916 0.7916 0.7949 0.7949 9.3213 9.3213 9.3230 9.3230 10.2270 10.2270 10.2346 10.2346 10.9347 10.9347 10.9391 10.9391 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 = 0.3333-0.1664-0.0000 ( 6518 PWs) bands (ev): -19.3836 -19.3835 -19.2748 -19.2744 -17.1185 -17.1133 -16.8884 -16.8850 -16.7704 -16.7686 -16.7100 -16.7056 -16.6704 -16.6696 -16.6563 -16.6562 -7.7328 -7.7325 -6.9677 -6.9660 -5.7979 -5.7905 -5.1328 -5.1315 -4.6504 -4.6430 -4.5487 -4.5415 -4.4467 -4.4408 -4.2672 -4.2646 -2.2009 -2.1964 -1.8429 -1.8311 -1.7998 -1.7963 -1.5360 -1.5329 -1.4610 -1.4520 -1.2948 -1.2943 -1.1514 -1.1475 -0.9608 -0.9513 -0.9491 -0.9416 -0.8399 -0.8372 0.1541 0.1595 0.3470 0.3570 0.4193 0.4294 0.5629 0.5649 0.6692 0.6715 0.7843 0.7859 8.0602 8.0603 9.6023 9.6042 9.9762 9.9806 10.5608 10.5700 10.7409 10.7440 10.7841 10.7894 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 = 0.3333-0.1664 0.1787 ( 6530 PWs) bands (ev): -19.3683 -19.3682 -19.2914 -19.2910 -17.0909 -17.0861 -16.9350 -16.9325 -16.7477 -16.7463 -16.7122 -16.7081 -16.6696 -16.6667 -16.6594 -16.6559 -7.6514 -7.6512 -7.1343 -7.1334 -5.6254 -5.6189 -5.1726 -5.1693 -4.6115 -4.6049 -4.5451 -4.5382 -4.4738 -4.4674 -4.3304 -4.3269 -2.1948 -2.1914 -1.9059 -1.9029 -1.7288 -1.7196 -1.6550 -1.6512 -1.3716 -1.3678 -1.3171 -1.3148 -1.1419 -1.1388 -0.9853 -0.9817 -0.8808 -0.8786 -0.8071 -0.8053 0.1120 0.1155 0.2849 0.2896 0.4186 0.4264 0.5233 0.5324 0.6725 0.6758 0.8843 0.8865 8.2766 8.2768 9.5242 9.5262 9.8284 9.8314 10.4975 10.5014 10.7303 10.7390 10.9354 10.9416 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 = 0.3333-0.1664-0.3574 ( 6514 PWs) bands (ev): -19.3305 -19.3305 -19.3303 -19.3303 -17.0197 -17.0197 -17.0160 -17.0160 -16.7237 -16.7237 -16.7196 -16.7196 -16.6649 -16.6649 -16.6602 -16.6602 -7.4276 -7.4276 -7.4271 -7.4271 -5.3413 -5.3413 -5.3358 -5.3358 -4.5394 -4.5394 -4.5329 -4.5329 -4.4639 -4.4639 -4.4589 -4.4589 -2.1008 -2.1008 -2.0974 -2.0974 -1.6332 -1.6332 -1.6275 -1.6275 -1.3966 -1.3966 -1.3919 -1.3919 -1.0307 -1.0307 -1.0204 -1.0204 -0.8250 -0.8250 -0.8163 -0.8163 0.1779 0.1779 0.1851 0.1851 0.3918 0.3918 0.3991 0.3991 0.8598 0.8598 0.8629 0.8629 8.8514 8.8514 8.8527 8.8527 10.1622 10.1622 10.1699 10.1699 10.8487 10.8487 10.8525 10.8525 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 =-0.5000-0.0004 0.0000 ( 6536 PWs) bands (ev): -19.3410 -19.3410 -19.3199 -19.3199 -17.0283 -17.0283 -16.9986 -16.9986 -16.7690 -16.7690 -16.7098 -16.7098 -16.6500 -16.6500 -16.6479 -16.6479 -7.4530 -7.4530 -7.4044 -7.4044 -5.4369 -5.4369 -5.1958 -5.1958 -4.6055 -4.6055 -4.5841 -4.5841 -4.4967 -4.4967 -4.3714 -4.3714 -2.1398 -2.1398 -1.8899 -1.8899 -1.6882 -1.6882 -1.6530 -1.6530 -1.4816 -1.4816 -1.3275 -1.3275 -1.2965 -1.2965 -0.8842 -0.8842 -0.8036 -0.8036 -0.7774 -0.7774 0.1097 0.1097 0.3754 0.3754 0.5232 0.5232 0.5450 0.5450 0.6543 0.6543 0.6829 0.6829 8.7404 8.7404 8.8305 8.8305 9.9951 9.9951 10.5896 10.5896 10.8843 10.8843 10.9534 10.9772 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 =-0.5000-0.0004 0.1787 ( 6526 PWs) bands (ev): -19.3375 -19.3375 -19.3227 -19.3226 -17.0310 -17.0304 -17.0117 -17.0110 -16.7526 -16.7521 -16.7131 -16.7117 -16.6501 -16.6488 -16.6488 -16.6468 -7.4564 -7.4564 -7.4228 -7.4228 -5.3598 -5.3586 -5.1774 -5.1769 -4.5954 -4.5937 -4.5844 -4.5834 -4.5240 -4.5207 -4.4162 -4.4157 -2.1702 -2.1692 -2.0445 -2.0431 -1.6315 -1.6313 -1.6134 -1.6119 -1.3875 -1.3867 -1.3039 -1.3015 -1.2426 -1.2420 -0.9265 -0.9200 -0.8584 -0.8517 -0.8248 -0.8247 0.1739 0.1759 0.3128 0.3166 0.3727 0.3728 0.4104 0.4123 0.8291 0.8306 0.8355 0.8374 8.9071 8.9083 8.9532 8.9533 9.8468 9.8515 10.2824 10.2855 10.6711 10.6734 10.7029 10.7060 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 =-0.5000-0.0004-0.3574 ( 6520 PWs) bands (ev): -19.3298 -19.3298 -19.3297 -19.3297 -17.0285 -17.0285 -17.0276 -17.0276 -16.7266 -16.7266 -16.7251 -16.7251 -16.6495 -16.6495 -16.6471 -16.6471 -7.4503 -7.4503 -7.4503 -7.4503 -5.2194 -5.2194 -5.2180 -5.2180 -4.5781 -4.5781 -4.5761 -4.5761 -4.5124 -4.5124 -4.5122 -4.5122 -2.1767 -2.1767 -2.1753 -2.1753 -1.5649 -1.5649 -1.5635 -1.5635 -1.3409 -1.3409 -1.3399 -1.3399 -1.0484 -1.0484 -1.0439 -1.0439 -0.8968 -0.8968 -0.8931 -0.8931 0.2375 0.2375 0.2457 0.2457 0.3279 0.3279 0.3340 0.3340 0.9211 0.9211 0.9227 0.9227 9.1649 9.1649 9.1669 9.1669 9.7333 9.7333 9.7342 9.7342 10.5790 10.5790 10.5798 10.5798 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 0.1663 0.0000 ( 6516 PWs) bands (ev): -19.3228 -19.3227 -19.3037 -19.3035 -17.0426 -17.0400 -17.0184 -17.0170 -16.7722 -16.7716 -16.7194 -16.7170 -16.6675 -16.6670 -16.6584 -16.6580 -7.3432 -7.3423 -7.2907 -7.2902 -5.5722 -5.5673 -5.3517 -5.3504 -4.5469 -4.5455 -4.4801 -4.4784 -4.4280 -4.4257 -4.3257 -4.3238 -2.1281 -2.1269 -1.8923 -1.8891 -1.7962 -1.7924 -1.7476 -1.7427 -1.4811 -1.4790 -1.2922 -1.2907 -1.2040 -1.2015 -0.9706 -0.9641 -0.9246 -0.9180 -0.8217 -0.8125 0.1606 0.1625 0.3731 0.3742 0.5239 0.5291 0.5397 0.5415 0.5951 0.5990 0.6427 0.6470 8.9212 8.9219 8.9793 8.9795 10.0050 10.0100 10.4989 10.5011 10.8827 10.8868 10.9356 10.9416 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 0.1663 0.1787 ( 6523 PWs) bands (ev): -19.3197 -19.3196 -19.3062 -19.3060 -17.0440 -17.0415 -17.0277 -17.0261 -16.7594 -16.7582 -16.7228 -16.7203 -16.6672 -16.6651 -16.6602 -16.6578 -7.3439 -7.3433 -7.3074 -7.3072 -5.5040 -5.4996 -5.3405 -5.3396 -4.5432 -4.5412 -4.4812 -4.4788 -4.4488 -4.4463 -4.3680 -4.3657 -2.1545 -2.1533 -2.0318 -2.0291 -1.7465 -1.7429 -1.6734 -1.6699 -1.4149 -1.4115 -1.3562 -1.3516 -1.1717 -1.1657 -0.9365 -0.9293 -0.9137 -0.9094 -0.8259 -0.8204 0.1917 0.1951 0.2809 0.2851 0.3342 0.3370 0.4168 0.4202 0.7802 0.7809 0.8033 0.8055 9.0671 9.0687 9.1408 9.1415 9.8716 9.8756 10.4667 10.4680 10.5450 10.5466 10.9338 10.9351 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 0.1663-0.3574 ( 6512 PWs) bands (ev): -19.3127 -19.3127 -19.3125 -19.3125 -17.0414 -17.0414 -17.0383 -17.0383 -16.7370 -16.7370 -16.7343 -16.7343 -16.6644 -16.6644 -16.6602 -16.6602 -7.3343 -7.3343 -7.3339 -7.3339 -5.3826 -5.3826 -5.3784 -5.3784 -4.5113 -4.5113 -4.5072 -4.5072 -4.4426 -4.4426 -4.4374 -4.4374 -2.1564 -2.1564 -2.1542 -2.1542 -1.6259 -1.6259 -1.6230 -1.6230 -1.4436 -1.4436 -1.4392 -1.4392 -1.0170 -1.0170 -1.0075 -1.0075 -0.8557 -0.8557 -0.8472 -0.8472 0.1812 0.1812 0.1889 0.1889 0.3307 0.3307 0.3370 0.3370 0.8731 0.8731 0.8750 0.8750 9.3526 9.3526 9.3550 9.3550 9.8322 9.8322 9.8337 9.8337 10.6748 10.6748 10.6762 10.6762 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 0.3330 0.0000 ( 6518 PWs) bands (ev): -19.2845 -19.2844 -19.2704 -19.2702 -17.0753 -17.0722 -17.0633 -17.0624 -16.7771 -16.7767 -16.7452 -16.7414 -16.6892 -16.6889 -16.6723 -16.6722 -7.0828 -7.0812 -7.0266 -7.0259 -5.8405 -5.8359 -5.6437 -5.6423 -4.4460 -4.4450 -4.3145 -4.3135 -4.2838 -4.2808 -4.2343 -4.2326 -2.1387 -2.1371 -1.9265 -1.9239 -1.8815 -1.8768 -1.8192 -1.8156 -1.4984 -1.4914 -1.4096 -1.4066 -1.2762 -1.2645 -1.1266 -1.1243 -0.9437 -0.9435 -0.8392 -0.8368 0.1889 0.1897 0.2912 0.2925 0.4859 0.4901 0.5562 0.5612 0.5846 0.5916 0.6213 0.6248 9.2564 9.2574 9.4024 9.4030 10.0614 10.0672 10.3514 10.3550 10.8889 10.8893 11.0288 11.0318 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 0.3330 0.1787 ( 6522 PWs) bands (ev): -19.2823 -19.2821 -19.2723 -19.2721 -17.0749 -17.0720 -17.0659 -17.0645 -16.7720 -16.7709 -16.7492 -16.7457 -16.6888 -16.6848 -16.6763 -16.6729 -7.0762 -7.0750 -7.0367 -7.0363 -5.7912 -5.7869 -5.6490 -5.6464 -4.4426 -4.4409 -4.3239 -4.3229 -4.3067 -4.3026 -4.2752 -4.2712 -2.1224 -2.1208 -2.0018 -1.9967 -1.8899 -1.8842 -1.7484 -1.7459 -1.5852 -1.5836 -1.3875 -1.3856 -1.2279 -1.2231 -1.0718 -1.0665 -0.9008 -0.8977 -0.8035 -0.7990 0.1724 0.1770 0.2482 0.2522 0.3494 0.3520 0.4666 0.4708 0.6742 0.6758 0.7189 0.7216 9.4105 9.4132 9.5991 9.5995 10.0240 10.0274 10.4759 10.4788 10.8255 10.8275 10.9356 10.9391 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 0.3330-0.3574 ( 6518 PWs) bands (ev): -19.2772 -19.2772 -19.2768 -19.2768 -17.0726 -17.0726 -17.0680 -17.0680 -16.7602 -16.7602 -16.7575 -16.7575 -16.6834 -16.6834 -16.6780 -16.6780 -7.0586 -7.0586 -7.0573 -7.0573 -5.6984 -5.6984 -5.6932 -5.6932 -4.3989 -4.3989 -4.3960 -4.3960 -4.3106 -4.3106 -4.3055 -4.3055 -2.0993 -2.0993 -2.0961 -2.0961 -1.7734 -1.7734 -1.7668 -1.7668 -1.5506 -1.5506 -1.5457 -1.5457 -1.0818 -1.0818 -1.0714 -1.0714 -0.8089 -0.8089 -0.8019 -0.8019 0.1528 0.1528 0.1616 0.1616 0.3621 0.3621 0.3711 0.3711 0.7412 0.7412 0.7439 0.7439 9.7680 9.7680 9.7721 9.7721 10.1432 10.1432 10.1467 10.1467 10.8270 10.8270 10.8288 10.8288 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 =-0.5000-0.5004 0.0000 ( 6564 PWs) bands (ev): -19.2639 -19.2639 -19.2537 -19.2537 -17.0931 -17.0931 -17.0889 -17.0889 -16.7780 -16.7780 -16.7586 -16.7586 -16.6954 -16.6954 -16.6768 -16.6768 -6.9071 -6.9071 -6.8634 -6.8634 -5.9984 -5.9984 -5.8144 -5.8144 -4.3982 -4.3982 -4.2359 -4.2359 -4.2064 -4.2064 -4.1874 -4.1874 -2.1758 -2.1758 -1.9362 -1.9362 -1.8792 -1.8792 -1.8089 -1.8089 -1.5655 -1.5655 -1.4585 -1.4585 -1.4308 -1.4308 -1.1951 -1.1951 -0.8548 -0.8548 -0.8496 -0.8496 0.1635 0.1635 0.2214 0.2214 0.5059 0.5059 0.5755 0.5755 0.5948 0.5948 0.6225 0.6225 9.4581 9.4581 9.6810 9.6810 10.1527 10.1527 10.2017 10.2017 10.9034 10.9034 11.0137 11.0137 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 =-0.5000-0.5004 0.1787 ( 6528 PWs) bands (ev): -19.2624 -19.2621 -19.2552 -19.2549 -17.0933 -17.0903 -17.0900 -17.0869 -16.7766 -16.7757 -16.7625 -16.7624 -16.6951 -16.6907 -16.6816 -16.6781 -6.8964 -6.8948 -6.8653 -6.8636 -5.9642 -5.9604 -5.8319 -5.8274 -4.3960 -4.3944 -4.2500 -4.2495 -4.2425 -4.2412 -4.2165 -4.2130 -2.1108 -2.1092 -1.9631 -1.9560 -1.9359 -1.9264 -1.8230 -1.8116 -1.6754 -1.6665 -1.3617 -1.3542 -1.3275 -1.3268 -1.2165 -1.2078 -0.8766 -0.8746 -0.7647 -0.7613 0.1776 0.1814 0.1859 0.1902 0.4813 0.4875 0.4897 0.4964 0.5868 0.5879 0.6474 0.6504 9.6319 9.6358 9.8400 9.8400 10.3039 10.3059 10.3256 10.3319 10.8545 10.8584 11.0618 11.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5004-0.3574 ( 6504 PWs) bands (ev): -19.2588 -19.2588 -19.2583 -19.2583 -17.0916 -17.0916 -17.0869 -17.0869 -16.7707 -16.7707 -16.7700 -16.7700 -16.6893 -16.6893 -16.6839 -16.6839 -6.8759 -6.8759 -6.8736 -6.8736 -5.8884 -5.8884 -5.8825 -5.8825 -4.3503 -4.3503 -4.3482 -4.3482 -4.2390 -4.2390 -4.2367 -4.2367 -2.0226 -2.0226 -2.0188 -2.0188 -1.9201 -1.9201 -1.9070 -1.9070 -1.5477 -1.5477 -1.5432 -1.5432 -1.1851 -1.1851 -1.1745 -1.1745 -0.7898 -0.7898 -0.7869 -0.7869 0.1803 0.1803 0.1877 0.1877 0.4238 0.4238 0.4339 0.4339 0.6245 0.6245 0.6281 0.6281 9.9711 9.9711 9.9747 9.9747 10.5961 10.5961 10.6026 10.6026 10.8009 10.8009 10.8018 10.8018 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 3.4338 ev ! total energy = -298.56981859 Ry Harris-Foulkes estimate = -298.56981859 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.06190038 Ry hartree contribution = 131.73678448 Ry xc contribution = -75.52581110 Ry ewald contribution = -152.71889159 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file AlPO4.save init_run : 14.80s CPU 25.78s WALL ( 1 calls) electrons : 1064.03s CPU 1083.47s WALL ( 1 calls) Called by init_run: wfcinit : 11.58s CPU 12.43s WALL ( 1 calls) potinit : 0.37s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 941.76s CPU 957.93s WALL ( 25 calls) sum_band : 109.67s CPU 110.73s WALL ( 25 calls) v_of_rho : 0.43s CPU 1.40s WALL ( 26 calls) v_h : 0.03s CPU 0.04s WALL ( 26 calls) v_xc : 0.40s CPU 1.02s WALL ( 26 calls) newd : 11.69s CPU 11.79s WALL ( 26 calls) mix_rho : 0.61s CPU 1.70s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.59s CPU 2.25s WALL ( 3060 calls) cegterg : 911.65s CPU 927.52s WALL ( 1500 calls) Called by sum_band: sum_band:bec : 12.08s CPU 12.34s WALL ( 1500 calls) addusdens : 4.60s CPU 4.61s WALL ( 25 calls) Called by *egterg: h_psi : 479.67s CPU 486.12s WALL ( 6293 calls) s_psi : 63.12s CPU 63.31s WALL ( 6293 calls) g_psi : 0.84s CPU 0.89s WALL ( 4733 calls) cdiaghg : 225.65s CPU 224.72s WALL ( 6233 calls) cegterg:over : 70.39s CPU 69.49s WALL ( 4733 calls) cegterg:upda : 19.48s CPU 20.69s WALL ( 4733 calls) cegterg:last : 12.81s CPU 13.32s WALL ( 1740 calls) Called by h_psi: h_psi:vloc : 352.88s CPU 356.61s WALL ( 6293 calls) h_psi:vnl : 126.14s CPU 128.45s WALL ( 6293 calls) add_vuspsi : 49.91s CPU 52.18s WALL ( 6293 calls) General routines calbec : 101.48s CPU 101.50s WALL ( 7793 calls) fft : 1.07s CPU 1.89s WALL ( 790 calls) ffts : 0.08s CPU 0.09s WALL ( 204 calls) fftw : 394.68s CPU 395.57s WALL ( 1562912 calls) interpolate : 0.31s CPU 0.34s WALL ( 204 calls) Parallel routines fft_scatter : 233.19s CPU 229.70s WALL ( 1563906 calls) PWSCF : 18m15.56s CPU 19m38.31s WALL This run was terminated on: 8:48:12 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=