Program PWSCF v.5.1.1 starts on 29Dec2015 at 8:47:54 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 2462 1082 166 Max 49 29 9 2469 1099 172 Sum 2337 1353 385 118333 52427 8111 bravais-lattice index = 14 lattice parameter (alat) = 9.5043 a.u. unit-cell volume = 1201.5625 (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)= 9.504328 celldm(2)= 1.000000 celldm(3)= 1.399530 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.000605 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000605 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.399530 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000605 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.714526 ) 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 ) ( -0.6997650 ) 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 0.1786314), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3572628), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1786314), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3572628), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333334 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333334 0.1786314), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333334 -0.3572628), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000001 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000001 0.1786314), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000001 -0.3572628), wk = 0.0069444 k( 13) = ( 0.1666667 0.0001008 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0001008 0.1786314), wk = 0.0277778 k( 15) = ( 0.1666667 0.0001008 -0.3572628), wk = 0.0138889 k( 16) = ( 0.1666667 0.1667675 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1667675 0.1786314), wk = 0.0277778 k( 18) = ( 0.1666667 0.1667675 -0.3572628), wk = 0.0138889 k( 19) = ( 0.1666667 0.3334342 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3334342 0.1786314), wk = 0.0277778 k( 21) = ( 0.1666667 0.3334342 -0.3572628), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4998993 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4998993 0.1786314), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4998993 -0.3572628), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3332326 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3332326 0.1786314), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3332326 -0.3572628), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1665659 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1665659 0.1786314), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1665659 -0.3572628), wk = 0.0138889 k( 31) = ( 0.3333333 0.0002015 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0002015 0.1786314), wk = 0.0277778 k( 33) = ( 0.3333333 0.0002015 -0.3572628), wk = 0.0138889 k( 34) = ( 0.3333333 0.1668682 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1668682 0.1786314), wk = 0.0277778 k( 36) = ( 0.3333333 0.1668682 -0.3572628), wk = 0.0138889 k( 37) = ( 0.3333333 0.3335349 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3335349 0.1786314), wk = 0.0277778 k( 39) = ( 0.3333333 0.3335349 -0.3572628), wk = 0.0138889 k( 40) = ( 0.3333333 -0.4997986 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.4997986 0.1786314), wk = 0.0277778 k( 42) = ( 0.3333333 -0.4997986 -0.3572628), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3331319 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3331319 0.1786314), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3331319 -0.3572628), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1664652 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1664652 0.1786314), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1664652 -0.3572628), wk = 0.0138889 k( 49) = ( -0.5000000 -0.0003023 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.0003023 0.1786314), wk = 0.0138889 k( 51) = ( -0.5000000 -0.0003023 -0.3572628), wk = 0.0069444 k( 52) = ( -0.5000000 0.1663644 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1663644 0.1786314), wk = 0.0277778 k( 54) = ( -0.5000000 0.1663644 -0.3572628), wk = 0.0138889 k( 55) = ( -0.5000000 0.3330311 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3330311 0.1786314), wk = 0.0277778 k( 57) = ( -0.5000000 0.3330311 -0.3572628), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5003024 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5003024 0.1786314), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5003024 -0.3572628), 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: 118333 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 52427 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 296, 76) NL pseudopotentials 0.56 Mb ( 148, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2467) G-vector shells 0.01 Mb ( 1247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 296, 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 63.5 secs per-process dynamical memory: 67.5 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 120.6 secs total energy = -298.20036048 Ry Harris-Foulkes estimate = -299.48048004 Ry estimated scf accuracy < 3.18948587 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 1.1 total cpu time spent up to now is 147.8 secs total energy = -297.90775087 Ry Harris-Foulkes estimate = -298.37734361 Ry estimated scf accuracy < 0.80680534 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 4.6 total cpu time spent up to now is 215.2 secs total energy = -298.52003392 Ry Harris-Foulkes estimate = -298.83739325 Ry estimated scf accuracy < 0.91652459 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 1.0 total cpu time spent up to now is 241.6 secs total energy = -298.27485056 Ry Harris-Foulkes estimate = -298.54830674 Ry estimated scf accuracy < 0.35494203 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 302.4 secs total energy = -298.49739796 Ry Harris-Foulkes estimate = -299.10928098 Ry estimated scf accuracy < 1.70602201 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 4.2 total cpu time spent up to now is 347.1 secs total energy = -298.52105333 Ry Harris-Foulkes estimate = -298.61712080 Ry estimated scf accuracy < 0.28591019 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 381.7 secs total energy = -298.55300210 Ry Harris-Foulkes estimate = -298.56223446 Ry estimated scf accuracy < 0.05456836 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 4.1 total cpu time spent up to now is 425.5 secs total energy = -298.56760234 Ry Harris-Foulkes estimate = -298.56822220 Ry estimated scf accuracy < 0.00674580 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.05E-05, avg # of iterations = 8.7 total cpu time spent up to now is 484.1 secs total energy = -298.56742068 Ry Harris-Foulkes estimate = -298.56830520 Ry estimated scf accuracy < 0.00452861 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 1.2 total cpu time spent up to now is 511.3 secs total energy = -298.56641161 Ry Harris-Foulkes estimate = -298.56755832 Ry estimated scf accuracy < 0.00259713 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 5.0 total cpu time spent up to now is 567.1 secs total energy = -298.56713704 Ry Harris-Foulkes estimate = -298.56712613 Ry estimated scf accuracy < 0.00000676 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.2 total cpu time spent up to now is 627.9 secs total energy = -298.56716754 Ry Harris-Foulkes estimate = -298.56716051 Ry estimated scf accuracy < 0.00008975 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 1.0 total cpu time spent up to now is 654.5 secs total energy = -298.56710020 Ry Harris-Foulkes estimate = -298.56716771 Ry estimated scf accuracy < 0.00010372 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 713.5 secs total energy = -298.56713142 Ry Harris-Foulkes estimate = -298.56714719 Ry estimated scf accuracy < 0.00004040 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.2 total cpu time spent up to now is 759.7 secs total energy = -298.56713491 Ry Harris-Foulkes estimate = -298.56713496 Ry estimated scf accuracy < 0.00000470 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 788.9 secs total energy = -298.56713289 Ry Harris-Foulkes estimate = -298.56713493 Ry estimated scf accuracy < 0.00000427 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.67E-09, avg # of iterations = 2.9 total cpu time spent up to now is 820.2 secs total energy = -298.56713287 Ry Harris-Foulkes estimate = -298.56713323 Ry estimated scf accuracy < 0.00000064 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 4.0 total cpu time spent up to now is 880.1 secs total energy = -298.56713367 Ry Harris-Foulkes estimate = -298.56713382 Ry estimated scf accuracy < 0.00000066 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 1.0 total cpu time spent up to now is 906.8 secs total energy = -298.56713347 Ry Harris-Foulkes estimate = -298.56713368 Ry estimated scf accuracy < 0.00000039 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 946.3 secs total energy = -298.56713358 Ry Harris-Foulkes estimate = -298.56713362 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.1 total cpu time spent up to now is 998.6 secs total energy = -298.56713360 Ry Harris-Foulkes estimate = -298.56713363 Ry estimated scf accuracy < 0.00000010 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.8 total cpu time spent up to now is 1027.0 secs total energy = -298.56713359 Ry Harris-Foulkes estimate = -298.56713360 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1056.0 secs total energy = -298.56713359 Ry Harris-Foulkes estimate = -298.56713359 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1100.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6577 PWs) bands (ev): -19.5402 -19.5402 -19.3023 -19.3023 -17.1977 -17.1977 -16.8013 -16.8013 -16.6820 -16.6820 -16.6791 -16.6791 -16.6644 -16.6644 -16.6576 -16.6576 -8.3521 -8.3521 -6.8965 -6.8965 -5.9314 -5.9314 -4.9231 -4.9231 -4.8440 -4.8440 -4.8032 -4.8032 -4.4285 -4.4285 -4.2893 -4.2893 -1.9740 -1.9740 -1.9651 -1.9651 -1.9618 -1.9618 -1.4370 -1.4370 -1.4193 -1.4193 -1.1613 -1.1613 -0.9622 -0.9622 -0.9361 -0.9361 -0.8968 -0.8968 -0.8115 -0.8115 0.0768 0.0768 0.1889 0.1889 0.4842 0.4842 0.7916 0.7916 0.8662 0.8662 1.0443 1.0443 6.8264 6.8264 9.4380 9.4380 10.3200 10.3200 10.4058 10.4058 10.4073 10.4073 10.7474 10.7474 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 0.1786 ( 6545 PWs) bands (ev): -19.5093 -19.5093 -19.3419 -19.3419 -17.1328 -17.1328 -16.8484 -16.8483 -16.6824 -16.6823 -16.6789 -16.6765 -16.6703 -16.6680 -16.6663 -16.6661 -8.2031 -8.2030 -7.2509 -7.2505 -5.6362 -5.6356 -5.0021 -5.0020 -4.8086 -4.8020 -4.7294 -4.7231 -4.5110 -4.5075 -4.3692 -4.3665 -1.9545 -1.9524 -1.9338 -1.9328 -1.8398 -1.8387 -1.4038 -1.4027 -1.3447 -1.3419 -1.1415 -1.1389 -1.0718 -1.0696 -1.0525 -1.0502 -0.9484 -0.9344 -0.8979 -0.8874 0.1693 0.1746 0.3496 0.3497 0.5249 0.5301 0.6628 0.6724 0.8030 0.8132 0.9445 0.9451 7.1498 7.1498 8.9887 8.9890 10.1579 10.1728 10.5689 10.5883 10.7737 10.7804 10.7952 10.7985 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 0.0000-0.3573 ( 6582 PWs) bands (ev): -19.4298 -19.4298 -19.4298 -19.4298 -16.9836 -16.9836 -16.9836 -16.9836 -16.6816 -16.6816 -16.6811 -16.6811 -16.6709 -16.6709 -16.6704 -16.6704 -7.7961 -7.7961 -7.7958 -7.7958 -5.2442 -5.2442 -5.2439 -5.2439 -4.6779 -4.6779 -4.6720 -4.6720 -4.5535 -4.5535 -4.5484 -4.5484 -1.9143 -1.9143 -1.9134 -1.9134 -1.5434 -1.5434 -1.5425 -1.5425 -1.2486 -1.2486 -1.2474 -1.2474 -1.0579 -1.0579 -1.0529 -1.0529 -1.0412 -1.0412 -1.0365 -1.0365 0.3977 0.3977 0.4071 0.4071 0.6124 0.6124 0.6192 0.6192 0.7168 0.7168 0.7192 0.7192 7.9856 7.9856 7.9856 7.9856 10.5427 10.5427 10.5580 10.5580 10.7112 10.7112 10.7227 10.7227 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 ( 6539 PWs) bands (ev): -19.5119 -19.5118 -19.3022 -19.3019 -17.1887 -17.1858 -16.8055 -16.8049 -16.7391 -16.7374 -16.6912 -16.6900 -16.6700 -16.6685 -16.6593 -16.6585 -8.2238 -8.2238 -6.9117 -6.9100 -5.9037 -5.8986 -4.8856 -4.8841 -4.8644 -4.8599 -4.7802 -4.7753 -4.4472 -4.4443 -4.3060 -4.3038 -2.1182 -2.1152 -1.9269 -1.9217 -1.8609 -1.8597 -1.4474 -1.4466 -1.4050 -1.4006 -1.1709 -1.1668 -1.0755 -1.0638 -0.9521 -0.9476 -0.9168 -0.9063 -0.8130 -0.8089 0.0671 0.0701 0.2268 0.2327 0.4433 0.4471 0.7257 0.7265 0.8230 0.8243 0.9728 0.9750 7.1018 7.1019 9.5399 9.5436 10.2926 10.2997 10.4293 10.4319 10.5084 10.5104 10.8459 10.8486 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 0.1786 ( 6553 PWs) bands (ev): -19.4842 -19.4841 -19.3364 -19.3362 -17.1323 -17.1296 -16.8669 -16.8661 -16.7241 -16.7211 -16.6966 -16.6927 -16.6700 -16.6680 -16.6630 -16.6596 -8.0889 -8.0888 -7.2252 -7.2245 -5.6304 -5.6265 -4.9988 -4.9956 -4.7821 -4.7767 -4.7231 -4.7186 -4.5157 -4.5114 -4.3789 -4.3758 -2.0647 -2.0615 -1.9048 -1.9023 -1.8057 -1.8006 -1.4345 -1.4304 -1.3943 -1.3921 -1.2308 -1.2256 -1.0934 -1.0840 -0.9986 -0.9949 -0.9306 -0.9172 -0.8662 -0.8590 0.1237 0.1292 0.3389 0.3470 0.5307 0.5366 0.6001 0.6092 0.7203 0.7301 0.9473 0.9491 7.3975 7.3975 9.1229 9.1244 10.1500 10.1616 10.5787 10.5881 10.7343 10.7437 10.8314 10.8385 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 0.1667-0.3573 ( 6548 PWs) bands (ev): -19.4135 -19.4135 -19.4134 -19.4134 -16.9996 -16.9996 -16.9975 -16.9975 -16.7082 -16.7082 -16.7034 -16.7034 -16.6684 -16.6684 -16.6637 -16.6637 -7.7196 -7.7196 -7.7192 -7.7192 -5.2469 -5.2469 -5.2433 -5.2433 -4.6669 -4.6669 -4.6605 -4.6605 -4.5488 -4.5488 -4.5438 -4.5438 -1.9363 -1.9363 -1.9333 -1.9333 -1.6546 -1.6546 -1.6494 -1.6494 -1.2827 -1.2827 -1.2817 -1.2817 -1.0512 -1.0512 -1.0372 -1.0372 -0.9533 -0.9533 -0.9419 -0.9419 0.3251 0.3251 0.3346 0.3346 0.5213 0.5213 0.5317 0.5317 0.7854 0.7854 0.7893 0.7893 8.1754 8.1754 8.1758 8.1758 10.4345 10.4345 10.4461 10.4461 10.8345 10.8345 10.8472 10.8472 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 ( 6537 PWs) bands (ev): -19.4411 -19.4410 -19.3147 -19.3143 -17.1470 -17.1424 -16.8882 -16.8832 -16.8087 -16.8068 -16.7189 -16.7173 -16.6679 -16.6671 -16.6607 -16.6600 -7.8880 -7.8878 -7.0873 -7.0859 -5.7113 -5.7050 -5.0413 -5.0381 -4.7511 -4.7425 -4.6540 -4.6462 -4.5094 -4.5057 -4.3492 -4.3451 -2.2078 -2.2058 -1.8177 -1.8106 -1.7837 -1.7816 -1.5604 -1.5578 -1.4569 -1.4519 -1.4034 -1.4026 -1.2030 -1.1981 -0.9036 -0.9033 -0.8812 -0.8668 -0.7810 -0.7710 0.0374 0.0387 0.3158 0.3212 0.4655 0.4719 0.5608 0.5634 0.7475 0.7502 0.7892 0.7928 7.8149 7.8152 9.6896 9.6916 9.9510 9.9551 10.4902 10.4950 10.6183 10.6239 10.8136 10.8190 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 0.1786 ( 6531 PWs) bands (ev): -19.4234 -19.4234 -19.3342 -19.3339 -17.1160 -17.1120 -16.9432 -16.9421 -16.7760 -16.7742 -16.7245 -16.7215 -16.6675 -16.6657 -16.6626 -16.6598 -7.8011 -7.8009 -7.2561 -7.2553 -5.5409 -5.5356 -5.0760 -5.0746 -4.7041 -4.6979 -4.6520 -4.6463 -4.5456 -4.5410 -4.4077 -4.4038 -2.1981 -2.1962 -1.9015 -1.8991 -1.7318 -1.7260 -1.6256 -1.6218 -1.4143 -1.4132 -1.3365 -1.3325 -1.1488 -1.1415 -0.9440 -0.9390 -0.9073 -0.8971 -0.8340 -0.8268 0.1022 0.1069 0.2665 0.2723 0.4448 0.4534 0.5290 0.5376 0.6913 0.6930 0.9149 0.9160 8.0458 8.0460 9.4678 9.4704 9.8546 9.8575 10.3555 10.3566 10.6710 10.6771 10.9591 10.9613 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 0.3333-0.3573 ( 6542 PWs) bands (ev): -19.3798 -19.3798 -19.3796 -19.3796 -17.0368 -17.0368 -17.0346 -17.0346 -16.7426 -16.7426 -16.7392 -16.7392 -16.6656 -16.6656 -16.6623 -16.6623 -7.5630 -7.5630 -7.5626 -7.5626 -5.2506 -5.2506 -5.2468 -5.2468 -4.6319 -4.6319 -4.6263 -4.6263 -4.5440 -4.5440 -4.5397 -4.5397 -2.0961 -2.0961 -2.0939 -2.0939 -1.6517 -1.6517 -1.6478 -1.6478 -1.3437 -1.3437 -1.3428 -1.3428 -1.0340 -1.0340 -1.0211 -1.0211 -0.9196 -0.9196 -0.9090 -0.9090 0.2373 0.2373 0.2471 0.2471 0.3746 0.3746 0.3842 0.3842 0.8769 0.8769 0.8789 0.8789 8.6745 8.6745 8.6755 8.6755 10.1282 10.1282 10.1338 10.1338 10.7826 10.7826 10.7858 10.7858 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 ( 6552 PWs) bands (ev): -19.3723 -19.3723 -19.3536 -19.3536 -17.0702 -17.0702 -17.0110 -17.0110 -16.8127 -16.8127 -16.7297 -16.7297 -16.6669 -16.6669 -16.6608 -16.6608 -7.4845 -7.4845 -7.4366 -7.4366 -5.4756 -5.4756 -5.2206 -5.2206 -4.6425 -4.6425 -4.6091 -4.6091 -4.5234 -4.5234 -4.3990 -4.3990 -2.1638 -2.1638 -1.9147 -1.9147 -1.7139 -1.7139 -1.6735 -1.6735 -1.5028 -1.5028 -1.3609 -1.3609 -1.3189 -1.3189 -0.9106 -0.9106 -0.8248 -0.8248 -0.7945 -0.7945 0.0858 0.0858 0.3546 0.3546 0.5054 0.5054 0.5295 0.5295 0.6442 0.6442 0.6787 0.6787 8.7380 8.7380 8.8104 8.8104 9.9815 9.9815 10.5811 10.5811 10.8884 10.8884 10.9398 10.9398 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 0.1786 ( 6530 PWs) bands (ev): -19.3692 -19.3691 -19.3560 -19.3559 -17.0693 -17.0689 -17.0308 -17.0302 -16.7904 -16.7894 -16.7358 -16.7338 -16.6667 -16.6651 -16.6625 -16.6601 -7.4883 -7.4883 -7.4552 -7.4551 -5.3969 -5.3958 -5.2039 -5.2035 -4.6309 -4.6286 -4.6096 -4.6082 -4.5507 -4.5475 -4.4454 -4.4449 -2.1936 -2.1926 -2.0676 -2.0660 -1.6569 -1.6564 -1.6341 -1.6327 -1.4172 -1.4165 -1.3279 -1.3254 -1.2669 -1.2662 -0.9499 -0.9437 -0.8836 -0.8771 -0.8440 -0.8438 0.1521 0.1543 0.2909 0.2950 0.3578 0.3581 0.3974 0.3998 0.8191 0.8205 0.8276 0.8293 8.9059 8.9070 8.9346 8.9347 9.8237 9.8283 10.2704 10.2736 10.6534 10.6556 10.6848 10.6876 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 = 0.0000-0.5000-0.3573 ( 6544 PWs) bands (ev): -19.3622 -19.3622 -19.3622 -19.3622 -17.0583 -17.0583 -17.0576 -17.0576 -16.7557 -16.7557 -16.7535 -16.7535 -16.6648 -16.6648 -16.6620 -16.6620 -7.4826 -7.4826 -7.4826 -7.4826 -5.2518 -5.2518 -5.2504 -5.2504 -4.6022 -4.6022 -4.6005 -4.6005 -4.5457 -4.5457 -4.5457 -4.5457 -2.1992 -2.1992 -2.1978 -2.1978 -1.5880 -1.5880 -1.5867 -1.5867 -1.3691 -1.3691 -1.3681 -1.3681 -1.0681 -1.0681 -1.0635 -1.0635 -0.9230 -0.9230 -0.9193 -0.9193 0.2164 0.2164 0.2247 0.2247 0.3144 0.3144 0.3207 0.3207 0.9124 0.9124 0.9139 0.9139 9.1603 9.1603 9.1623 9.1623 9.7050 9.7050 9.7058 9.7058 10.5539 10.5539 10.5548 10.5548 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 ( 6539 PWs) bands (ev): -19.5119 -19.5118 -19.3022 -19.3019 -17.1887 -17.1858 -16.8055 -16.8049 -16.7391 -16.7374 -16.6912 -16.6900 -16.6700 -16.6685 -16.6593 -16.6585 -8.2238 -8.2238 -6.9117 -6.9100 -5.9037 -5.8986 -4.8856 -4.8841 -4.8644 -4.8599 -4.7802 -4.7753 -4.4472 -4.4443 -4.3060 -4.3038 -2.1182 -2.1152 -1.9269 -1.9217 -1.8609 -1.8597 -1.4474 -1.4466 -1.4050 -1.4006 -1.1709 -1.1668 -1.0755 -1.0638 -0.9521 -0.9476 -0.9168 -0.9063 -0.8130 -0.8089 0.0671 0.0701 0.2268 0.2327 0.4433 0.4471 0.7257 0.7265 0.8230 0.8243 0.9728 0.9750 7.1018 7.1019 9.5399 9.5436 10.2926 10.2997 10.4293 10.4319 10.5083 10.5104 10.8459 10.8485 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 0.1786 ( 6553 PWs) bands (ev): -19.4842 -19.4841 -19.3364 -19.3362 -17.1323 -17.1296 -16.8669 -16.8661 -16.7241 -16.7211 -16.6966 -16.6927 -16.6700 -16.6680 -16.6630 -16.6596 -8.0889 -8.0888 -7.2252 -7.2245 -5.6304 -5.6265 -4.9988 -4.9956 -4.7821 -4.7767 -4.7231 -4.7186 -4.5157 -4.5114 -4.3789 -4.3758 -2.0647 -2.0615 -1.9048 -1.9023 -1.8057 -1.8006 -1.4345 -1.4304 -1.3943 -1.3921 -1.2308 -1.2256 -1.0934 -1.0840 -0.9986 -0.9949 -0.9306 -0.9172 -0.8662 -0.8590 0.1237 0.1292 0.3389 0.3470 0.5307 0.5366 0.6001 0.6092 0.7203 0.7301 0.9473 0.9491 7.3975 7.3975 9.1229 9.1244 10.1500 10.1616 10.5787 10.5881 10.7343 10.7437 10.8314 10.8385 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 0.0001-0.3573 ( 6548 PWs) bands (ev): -19.4135 -19.4135 -19.4134 -19.4134 -16.9996 -16.9996 -16.9975 -16.9975 -16.7082 -16.7082 -16.7034 -16.7034 -16.6684 -16.6684 -16.6637 -16.6637 -7.7196 -7.7196 -7.7192 -7.7192 -5.2469 -5.2469 -5.2433 -5.2433 -4.6669 -4.6669 -4.6605 -4.6605 -4.5488 -4.5488 -4.5438 -4.5438 -1.9363 -1.9363 -1.9333 -1.9333 -1.6546 -1.6546 -1.6494 -1.6494 -1.2827 -1.2827 -1.2817 -1.2817 -1.0512 -1.0512 -1.0372 -1.0372 -0.9533 -0.9533 -0.9419 -0.9419 0.3251 0.3251 0.3346 0.3346 0.5213 0.5213 0.5317 0.5317 0.7854 0.7854 0.7893 0.7893 8.1754 8.1754 8.1758 8.1758 10.4345 10.4345 10.4461 10.4461 10.8345 10.8345 10.8472 10.8472 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 ( 6547 PWs) bands (ev): -19.4853 -19.4853 -19.2986 -19.2982 -17.1815 -17.1777 -16.8074 -16.8072 -16.7953 -16.7938 -16.6962 -16.6931 -16.6778 -16.6769 -16.6645 -16.6642 -8.0965 -8.0963 -6.8983 -6.8958 -5.9019 -5.8953 -5.0146 -5.0136 -4.8001 -4.7962 -4.6752 -4.6713 -4.4242 -4.4239 -4.3406 -4.3370 -2.0677 -2.0615 -1.9997 -1.9878 -1.9119 -1.9076 -1.4476 -1.4465 -1.3535 -1.3469 -1.1905 -1.1896 -1.1248 -1.1179 -1.0335 -1.0221 -0.9949 -0.9764 -0.7353 -0.7296 0.0471 0.0519 0.3014 0.3104 0.3797 0.3827 0.6729 0.6739 0.7693 0.7728 0.9154 0.9204 7.3635 7.3635 9.7592 9.7656 10.2668 10.2697 10.4330 10.4377 10.4914 10.4959 10.9251 10.9270 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 0.1786 ( 6545 PWs) bands (ev): -19.4604 -19.4603 -19.3287 -19.3284 -17.1320 -17.1283 -16.8884 -16.8866 -16.7548 -16.7516 -16.7060 -16.7023 -16.6761 -16.6717 -16.6673 -16.6634 -7.9729 -7.9728 -7.1819 -7.1808 -5.6460 -5.6411 -5.0627 -5.0615 -4.7661 -4.7651 -4.6414 -4.6405 -4.4978 -4.4961 -4.3952 -4.3919 -2.0470 -2.0446 -1.9191 -1.9146 -1.8670 -1.8644 -1.5132 -1.5105 -1.4241 -1.4227 -1.2397 -1.2347 -1.0944 -1.0816 -1.0098 -1.0064 -0.9308 -0.9170 -0.8128 -0.8059 0.0927 0.1014 0.3153 0.3244 0.4981 0.5011 0.5686 0.5732 0.6951 0.7020 0.9092 0.9101 7.6418 7.6419 9.2984 9.3003 10.2768 10.2864 10.4663 10.4693 10.7923 10.7966 10.8456 10.8549 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 0.1668-0.3573 ( 6538 PWs) bands (ev): -19.3971 -19.3971 -19.3969 -19.3969 -17.0136 -17.0136 -17.0104 -17.0104 -16.7274 -16.7274 -16.7217 -16.7217 -16.6716 -16.6716 -16.6661 -16.6661 -7.6345 -7.6345 -7.6340 -7.6340 -5.2790 -5.2790 -5.2752 -5.2752 -4.6563 -4.6563 -4.6523 -4.6523 -4.5234 -4.5234 -4.5183 -4.5183 -1.9134 -1.9134 -1.9100 -1.9100 -1.7694 -1.7694 -1.7666 -1.7666 -1.3355 -1.3355 -1.3333 -1.3333 -0.9970 -0.9970 -0.9901 -0.9901 -0.9111 -0.9111 -0.9060 -0.9060 0.2509 0.2509 0.2597 0.2597 0.4927 0.4927 0.5023 0.5023 0.7898 0.7898 0.7910 0.7910 8.3813 8.3813 8.3817 8.3817 10.5122 10.5122 10.5209 10.5209 10.7971 10.7971 10.8048 10.8048 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 0.3334-0.0000 ( 6531 PWs) bands (ev): -19.4187 -19.4187 -19.3041 -19.3036 -17.1481 -17.1431 -16.9233 -16.9196 -16.8125 -16.8113 -16.7263 -16.7230 -16.6821 -16.6819 -16.6688 -16.6684 -7.7639 -7.7637 -7.0111 -7.0090 -5.7822 -5.7749 -5.2159 -5.2132 -4.6644 -4.6585 -4.5458 -4.5399 -4.4473 -4.4469 -4.3578 -4.3535 -2.1478 -2.1468 -1.9207 -1.9196 -1.8736 -1.8701 -1.5930 -1.5908 -1.4283 -1.4249 -1.3547 -1.3464 -1.1779 -1.1772 -1.0162 -1.0078 -0.9992 -0.9925 -0.7237 -0.7160 0.0597 0.0636 0.3413 0.3510 0.4419 0.4514 0.5151 0.5178 0.6869 0.6925 0.7621 0.7695 8.0359 8.0362 9.8727 9.8740 10.0992 10.1045 10.2867 10.2934 10.7000 10.7027 10.7832 10.7861 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 0.3334 0.1786 ( 6544 PWs) bands (ev): -19.4027 -19.4026 -19.3217 -19.3213 -17.1201 -17.1155 -16.9671 -16.9646 -16.7891 -16.7870 -16.7345 -16.7308 -16.6808 -16.6775 -16.6712 -16.6681 -7.6818 -7.6816 -7.1701 -7.1689 -5.6230 -5.6167 -5.2329 -5.2305 -4.6497 -4.6464 -4.5456 -4.5436 -4.4922 -4.4905 -4.3948 -4.3911 -2.1547 -2.1534 -1.8885 -1.8855 -1.8475 -1.8430 -1.7152 -1.7118 -1.4540 -1.4524 -1.2934 -1.2911 -1.1694 -1.1583 -0.9644 -0.9573 -0.9411 -0.9306 -0.7911 -0.7828 0.1014 0.1098 0.2384 0.2467 0.3825 0.3843 0.5479 0.5500 0.6687 0.6697 0.8562 0.8577 8.2658 8.2662 9.6406 9.6430 9.9838 9.9869 10.4281 10.4326 10.6415 10.6458 10.9114 10.9134 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 0.3334-0.3573 ( 6522 PWs) bands (ev): -19.3630 -19.3630 -19.3627 -19.3627 -17.0491 -17.0491 -17.0456 -17.0456 -16.7574 -16.7574 -16.7529 -16.7529 -16.6759 -16.6759 -16.6712 -16.6712 -7.4579 -7.4579 -7.4573 -7.4573 -5.3633 -5.3633 -5.3590 -5.3590 -4.6014 -4.6014 -4.5976 -4.5976 -4.4772 -4.4772 -4.4713 -4.4713 -2.0659 -2.0659 -2.0633 -2.0633 -1.7416 -1.7416 -1.7383 -1.7383 -1.4205 -1.4205 -1.4177 -1.4177 -0.9727 -0.9727 -0.9617 -0.9617 -0.8985 -0.8985 -0.8893 -0.8893 0.1682 0.1682 0.1750 0.1750 0.3829 0.3829 0.3899 0.3899 0.8339 0.8339 0.8348 0.8348 8.8845 8.8845 8.8859 8.8859 10.2187 10.2187 10.2244 10.2244 10.8265 10.8265 10.8326 10.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4999 0.0000 ( 6522 PWs) bands (ev): -19.3543 -19.3542 -19.3374 -19.3372 -17.0828 -17.0802 -17.0328 -17.0314 -16.8162 -16.8156 -16.7402 -16.7376 -16.6851 -16.6847 -16.6690 -16.6688 -7.3740 -7.3732 -7.3218 -7.3213 -5.6084 -5.6035 -5.3781 -5.3768 -4.5864 -4.5848 -4.5042 -4.5026 -4.4550 -4.4528 -4.3537 -4.3519 -2.1502 -2.1490 -1.9209 -1.9176 -1.8162 -1.8124 -1.7721 -1.7669 -1.5036 -1.5014 -1.3195 -1.3180 -1.2288 -1.2263 -0.9996 -0.9942 -0.9437 -0.9359 -0.8395 -0.8303 0.1364 0.1384 0.3525 0.3534 0.5102 0.5152 0.5239 0.5259 0.5815 0.5848 0.6325 0.6369 8.9130 8.9139 8.9635 8.9638 9.9982 10.0029 10.5029 10.5051 10.8808 10.8849 10.9374 10.9437 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 0.1786 ( 6538 PWs) bands (ev): -19.3515 -19.3514 -19.3395 -19.3394 -17.0810 -17.0786 -17.0475 -17.0459 -16.7987 -16.7972 -16.7468 -16.7442 -16.6836 -16.6808 -16.6720 -16.6691 -7.3750 -7.3744 -7.3387 -7.3385 -5.5390 -5.5346 -5.3682 -5.3672 -4.5805 -4.5785 -4.5061 -4.5039 -4.4762 -4.4737 -4.3969 -4.3944 -2.1772 -2.1760 -2.0557 -2.0529 -1.7687 -1.7651 -1.6991 -1.6955 -1.4401 -1.4367 -1.3814 -1.3767 -1.1965 -1.1903 -0.9625 -0.9556 -0.9367 -0.9322 -0.8419 -0.8367 0.1696 0.1733 0.2578 0.2621 0.3196 0.3224 0.4017 0.4052 0.7681 0.7687 0.7921 0.7942 9.0538 9.0554 9.1332 9.1339 9.8542 9.8581 10.4572 10.4588 10.5376 10.5391 10.9107 10.9117 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 = 0.1667-0.4999-0.3573 ( 6516 PWs) bands (ev): -19.3453 -19.3453 -19.3450 -19.3450 -17.0707 -17.0707 -17.0677 -17.0677 -16.7682 -16.7682 -16.7650 -16.7650 -16.6780 -16.6780 -16.6736 -16.6736 -7.3657 -7.3657 -7.3653 -7.3653 -5.4140 -5.4140 -5.4099 -5.4099 -4.5420 -4.5420 -4.5377 -4.5377 -4.4714 -4.4714 -4.4657 -4.4657 -2.1793 -2.1793 -2.1770 -2.1770 -1.6491 -1.6491 -1.6462 -1.6462 -1.4707 -1.4707 -1.4662 -1.4662 -1.0402 -1.0402 -1.0307 -1.0307 -0.8762 -0.8762 -0.8677 -0.8677 0.1603 0.1603 0.1680 0.1680 0.3140 0.3140 0.3204 0.3204 0.8620 0.8620 0.8638 0.8638 9.3472 9.3472 9.3496 9.3496 9.8072 9.8072 9.8086 9.8086 10.6533 10.6533 10.6546 10.6546 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 ( 6529 PWs) bands (ev): -19.4160 -19.4159 -19.3072 -19.3068 -17.1506 -17.1455 -16.9104 -16.9069 -16.8140 -16.8124 -16.7312 -16.7271 -16.6886 -16.6881 -16.6665 -16.6663 -7.7667 -7.7665 -6.9951 -6.9935 -5.8350 -5.8276 -5.1617 -5.1603 -4.6826 -4.6753 -4.5789 -4.5716 -4.4741 -4.4685 -4.2933 -4.2908 -2.2228 -2.2183 -1.8647 -1.8542 -1.8302 -1.8257 -1.5598 -1.5567 -1.4844 -1.4756 -1.3239 -1.3234 -1.1742 -1.1698 -0.9825 -0.9786 -0.9688 -0.9676 -0.8588 -0.8559 0.1332 0.1387 0.3261 0.3357 0.4075 0.4173 0.5496 0.5518 0.6627 0.6656 0.7669 0.7689 8.0481 8.0483 9.5856 9.5874 9.9849 9.9894 10.5764 10.5854 10.7334 10.7370 10.7767 10.7812 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 0.1786 ( 6545 PWs) bands (ev): -19.4007 -19.4006 -19.3239 -19.3235 -17.1226 -17.1179 -16.9623 -16.9599 -16.7845 -16.7829 -16.7361 -16.7322 -16.6864 -16.6832 -16.6706 -16.6670 -7.6849 -7.6847 -7.1639 -7.1630 -5.6603 -5.6538 -5.2022 -5.1988 -4.6434 -4.6373 -4.5734 -4.5665 -4.5024 -4.4962 -4.3578 -4.3541 -2.2169 -2.2135 -1.9322 -1.9290 -1.7519 -1.7425 -1.6778 -1.6740 -1.3957 -1.3919 -1.3449 -1.3421 -1.1675 -1.1645 -1.0126 -1.0089 -0.9032 -0.9012 -0.8245 -0.8231 0.0936 0.0970 0.2632 0.2678 0.4067 0.4148 0.5087 0.5179 0.6613 0.6645 0.8724 0.8744 8.2643 8.2644 9.5112 9.5134 9.8260 9.8286 10.4837 10.4875 10.7261 10.7342 10.9333 10.9396 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 = 0.1667-0.3332-0.3573 ( 6526 PWs) bands (ev): -19.3630 -19.3630 -19.3627 -19.3627 -17.0502 -17.0502 -17.0465 -17.0465 -16.7535 -16.7535 -16.7493 -16.7493 -16.6786 -16.6786 -16.6737 -16.6737 -7.4598 -7.4598 -7.4593 -7.4593 -5.3732 -5.3732 -5.3677 -5.3677 -4.5678 -4.5678 -4.5613 -4.5613 -4.4941 -4.4941 -4.4887 -4.4887 -2.1239 -2.1239 -2.1204 -2.1204 -1.6561 -1.6561 -1.6505 -1.6505 -1.4216 -1.4216 -1.4169 -1.4169 -1.0591 -1.0591 -1.0486 -1.0486 -0.8450 -0.8450 -0.8362 -0.8362 0.1605 0.1605 0.1678 0.1678 0.3759 0.3759 0.3832 0.3832 0.8490 0.8490 0.8519 0.8519 8.8398 8.8398 8.8410 8.8410 10.1471 10.1471 10.1546 10.1546 10.8359 10.8360 10.8396 10.8396 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 = 0.1667-0.1666-0.0000 ( 6543 PWs) bands (ev): -19.4839 -19.4839 -19.3005 -19.3001 -17.1825 -17.1785 -16.8086 -16.8086 -16.7723 -16.7722 -16.7089 -16.7036 -16.6884 -16.6878 -16.6619 -16.6614 -8.0972 -8.0971 -6.8862 -6.8839 -5.9346 -5.9272 -4.9657 -4.9656 -4.8095 -4.8014 -4.7171 -4.7091 -4.4646 -4.4589 -4.2796 -4.2795 -2.1859 -2.1799 -1.9301 -1.9167 -1.8066 -1.8060 -1.4184 -1.4140 -1.4130 -1.4075 -1.2394 -1.2378 -1.0469 -1.0434 -0.9984 -0.9813 -0.9726 -0.9577 -0.8732 -0.8713 0.1414 0.1453 0.2338 0.2384 0.3817 0.3899 0.6966 0.6968 0.7504 0.7510 0.9167 0.9168 7.3648 7.3648 9.5055 9.5057 10.3116 10.3158 10.4908 10.4962 10.5334 10.5463 10.7111 10.7124 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 = 0.1667-0.1666 0.1786 ( 6545 PWs) bands (ev): -19.4593 -19.4592 -19.3300 -19.3297 -17.1334 -17.1296 -16.8866 -16.8846 -16.7404 -16.7386 -16.7113 -16.7069 -16.6859 -16.6818 -16.6667 -16.6624 -7.9743 -7.9742 -7.1791 -7.1782 -5.6678 -5.6618 -5.0502 -5.0456 -4.7423 -4.7411 -4.6774 -4.6730 -4.5167 -4.5101 -4.3549 -4.3518 -2.1473 -2.1425 -1.8989 -1.8952 -1.7734 -1.7666 -1.5156 -1.5146 -1.3723 -1.3678 -1.2362 -1.2282 -1.1560 -1.1534 -1.0208 -1.0160 -0.8991 -0.8943 -0.8456 -0.8425 0.0851 0.0870 0.3473 0.3545 0.5298 0.5341 0.5379 0.5486 0.6587 0.6674 0.9310 0.9336 7.6351 7.6353 9.2022 9.2032 10.0661 10.0755 10.5851 10.5883 10.7533 10.7710 10.8233 10.8245 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 = 0.1667-0.1666-0.3573 ( 6534 PWs) bands (ev): -19.3971 -19.3971 -19.3969 -19.3969 -17.0148 -17.0148 -17.0115 -17.0115 -16.7216 -16.7216 -16.7162 -16.7162 -16.6762 -16.6762 -16.6704 -16.6704 -7.6361 -7.6361 -7.6357 -7.6357 -5.2906 -5.2906 -5.2849 -5.2849 -4.6409 -4.6409 -4.6328 -4.6328 -4.5218 -4.5218 -4.5164 -4.5164 -2.0019 -2.0019 -1.9974 -1.9974 -1.6646 -1.6646 -1.6565 -1.6565 -1.3243 -1.3243 -1.3217 -1.3217 -1.0786 -1.0786 -1.0656 -1.0656 -0.8705 -0.8705 -0.8614 -0.8614 0.2429 0.2429 0.2495 0.2495 0.4865 0.4865 0.4948 0.4948 0.8068 0.8068 0.8112 0.8112 8.3498 8.3498 8.3505 8.3505 10.3165 10.3165 10.3288 10.3288 10.9279 10.9280 10.9408 10.9408 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 ( 6537 PWs) bands (ev): -19.4411 -19.4410 -19.3147 -19.3143 -17.1470 -17.1424 -16.8882 -16.8832 -16.8087 -16.8068 -16.7189 -16.7173 -16.6679 -16.6671 -16.6607 -16.6600 -7.8880 -7.8878 -7.0873 -7.0859 -5.7113 -5.7050 -5.0413 -5.0381 -4.7511 -4.7425 -4.6540 -4.6462 -4.5094 -4.5057 -4.3492 -4.3451 -2.2078 -2.2058 -1.8177 -1.8106 -1.7837 -1.7816 -1.5604 -1.5578 -1.4569 -1.4519 -1.4034 -1.4026 -1.2030 -1.1981 -0.9036 -0.9033 -0.8812 -0.8668 -0.7810 -0.7710 0.0374 0.0387 0.3158 0.3212 0.4655 0.4719 0.5608 0.5634 0.7475 0.7502 0.7892 0.7928 7.8149 7.8152 9.6896 9.6916 9.9510 9.9551 10.4902 10.4950 10.6183 10.6239 10.8136 10.8190 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 0.1786 ( 6531 PWs) bands (ev): -19.4234 -19.4234 -19.3342 -19.3339 -17.1160 -17.1120 -16.9432 -16.9421 -16.7760 -16.7742 -16.7245 -16.7215 -16.6675 -16.6657 -16.6626 -16.6598 -7.8011 -7.8009 -7.2561 -7.2553 -5.5409 -5.5356 -5.0760 -5.0746 -4.7041 -4.6979 -4.6520 -4.6463 -4.5456 -4.5410 -4.4077 -4.4038 -2.1981 -2.1962 -1.9015 -1.8991 -1.7318 -1.7260 -1.6256 -1.6218 -1.4143 -1.4132 -1.3365 -1.3325 -1.1488 -1.1415 -0.9440 -0.9390 -0.9073 -0.8971 -0.8340 -0.8268 0.1022 0.1069 0.2665 0.2723 0.4448 0.4534 0.5290 0.5376 0.6913 0.6930 0.9149 0.9160 8.0458 8.0460 9.4678 9.4704 9.8546 9.8575 10.3555 10.3566 10.6710 10.6771 10.9591 10.9613 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 0.0002-0.3573 ( 6542 PWs) bands (ev): -19.3798 -19.3798 -19.3796 -19.3796 -17.0368 -17.0368 -17.0346 -17.0346 -16.7426 -16.7426 -16.7392 -16.7392 -16.6656 -16.6656 -16.6623 -16.6623 -7.5630 -7.5630 -7.5626 -7.5626 -5.2506 -5.2506 -5.2468 -5.2468 -4.6319 -4.6319 -4.6263 -4.6263 -4.5440 -4.5440 -4.5397 -4.5397 -2.0961 -2.0961 -2.0939 -2.0939 -1.6517 -1.6517 -1.6478 -1.6478 -1.3437 -1.3437 -1.3428 -1.3428 -1.0340 -1.0340 -1.0211 -1.0211 -0.9196 -0.9196 -0.9090 -0.9090 0.2373 0.2373 0.2471 0.2471 0.3746 0.3746 0.3842 0.3842 0.8769 0.8769 0.8789 0.8789 8.6745 8.6745 8.6755 8.6755 10.1282 10.1282 10.1338 10.1338 10.7826 10.7826 10.7858 10.7858 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 ( 6531 PWs) bands (ev): -19.4187 -19.4187 -19.3041 -19.3036 -17.1481 -17.1431 -16.9233 -16.9196 -16.8125 -16.8113 -16.7263 -16.7230 -16.6821 -16.6819 -16.6688 -16.6684 -7.7639 -7.7637 -7.0111 -7.0090 -5.7822 -5.7749 -5.2159 -5.2132 -4.6644 -4.6585 -4.5458 -4.5399 -4.4473 -4.4469 -4.3578 -4.3535 -2.1478 -2.1468 -1.9207 -1.9196 -1.8736 -1.8701 -1.5930 -1.5908 -1.4283 -1.4249 -1.3547 -1.3464 -1.1779 -1.1772 -1.0162 -1.0078 -0.9992 -0.9925 -0.7237 -0.7160 0.0597 0.0636 0.3413 0.3510 0.4419 0.4514 0.5151 0.5178 0.6869 0.6925 0.7621 0.7695 8.0359 8.0362 9.8727 9.8740 10.0992 10.1045 10.2867 10.2934 10.7000 10.7027 10.7832 10.7861 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 0.1786 ( 6544 PWs) bands (ev): -19.4027 -19.4026 -19.3217 -19.3213 -17.1201 -17.1155 -16.9671 -16.9646 -16.7891 -16.7870 -16.7345 -16.7308 -16.6808 -16.6775 -16.6712 -16.6681 -7.6818 -7.6816 -7.1701 -7.1689 -5.6230 -5.6167 -5.2329 -5.2305 -4.6497 -4.6464 -4.5456 -4.5436 -4.4922 -4.4905 -4.3948 -4.3911 -2.1547 -2.1534 -1.8885 -1.8855 -1.8475 -1.8430 -1.7152 -1.7118 -1.4540 -1.4524 -1.2934 -1.2911 -1.1694 -1.1583 -0.9644 -0.9573 -0.9411 -0.9306 -0.7911 -0.7828 0.1014 0.1098 0.2384 0.2467 0.3825 0.3843 0.5479 0.5500 0.6687 0.6697 0.8562 0.8577 8.2658 8.2662 9.6406 9.6430 9.9838 9.9869 10.4281 10.4326 10.6415 10.6458 10.9115 10.9134 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 0.1669-0.3573 ( 6522 PWs) bands (ev): -19.3630 -19.3630 -19.3627 -19.3627 -17.0491 -17.0491 -17.0456 -17.0456 -16.7574 -16.7574 -16.7529 -16.7529 -16.6759 -16.6759 -16.6712 -16.6712 -7.4579 -7.4579 -7.4573 -7.4573 -5.3633 -5.3633 -5.3590 -5.3590 -4.6014 -4.6014 -4.5976 -4.5976 -4.4772 -4.4772 -4.4713 -4.4713 -2.0659 -2.0659 -2.0633 -2.0633 -1.7416 -1.7416 -1.7383 -1.7383 -1.4205 -1.4205 -1.4177 -1.4177 -0.9727 -0.9727 -0.9617 -0.9617 -0.8985 -0.8985 -0.8893 -0.8893 0.1682 0.1682 0.1750 0.1750 0.3829 0.3829 0.3899 0.3899 0.8339 0.8339 0.8348 0.8348 8.8845 8.8845 8.8859 8.8859 10.2187 10.2187 10.2244 10.2244 10.8265 10.8265 10.8326 10.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3335-0.0000 ( 6548 PWs) bands (ev): -19.3641 -19.3641 -19.2911 -19.2907 -17.1416 -17.1365 -17.0095 -17.0085 -16.8176 -16.8173 -16.7524 -16.7476 -16.7019 -16.7013 -16.6778 -16.6778 -7.4454 -7.4452 -6.9179 -6.9154 -5.8864 -5.8781 -5.5007 -5.4978 -4.5333 -4.5303 -4.3911 -4.3865 -4.3629 -4.3616 -4.3187 -4.3153 -2.0949 -2.0906 -2.0286 -2.0218 -1.9242 -1.9193 -1.6973 -1.6968 -1.4701 -1.4607 -1.4172 -1.4117 -1.2341 -1.2251 -1.1230 -1.1229 -1.0228 -1.0196 -0.7682 -0.7634 0.1164 0.1187 0.3666 0.3693 0.3761 0.3777 0.5003 0.5050 0.6156 0.6208 0.6864 0.6938 8.5954 8.5956 9.9126 9.9144 10.1325 10.1445 10.3859 10.3904 10.5557 10.5582 10.9794 10.9814 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 0.3335 0.1786 ( 6531 PWs) bands (ev): -19.3537 -19.3535 -19.3020 -19.3016 -17.1244 -17.1193 -17.0323 -17.0296 -16.8067 -16.8050 -16.7620 -16.7575 -16.6985 -16.6942 -16.6817 -16.6785 -7.3852 -7.3848 -7.0238 -7.0220 -5.7771 -5.7699 -5.5124 -5.5095 -4.5293 -4.5280 -4.4167 -4.4159 -4.3953 -4.3936 -4.3344 -4.3314 -2.1149 -2.1089 -1.9846 -1.9779 -1.8756 -1.8718 -1.8029 -1.8006 -1.6000 -1.5967 -1.3089 -1.3050 -1.2274 -1.2203 -1.0569 -1.0507 -0.8846 -0.8785 -0.8260 -0.8216 0.1721 0.1768 0.1938 0.1988 0.2717 0.2749 0.5459 0.5486 0.6561 0.6575 0.7386 0.7421 8.8081 8.8091 9.9456 9.9503 10.0070 10.0095 10.4753 10.4794 10.6551 10.6585 10.9534 10.9560 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 0.3335-0.3573 ( 6518 PWs) bands (ev): -19.3281 -19.3281 -19.3277 -19.3277 -17.0809 -17.0809 -17.0763 -17.0763 -16.7840 -16.7840 -16.7799 -16.7799 -16.6896 -16.6896 -16.6843 -16.6843 -7.2240 -7.2240 -7.2229 -7.2229 -5.5986 -5.5986 -5.5936 -5.5936 -4.4997 -4.4997 -4.4963 -4.4963 -4.3783 -4.3783 -4.3718 -4.3718 -2.0646 -2.0646 -2.0607 -2.0607 -1.8300 -1.8300 -1.8230 -1.8230 -1.5353 -1.5353 -1.5301 -1.5301 -1.0041 -1.0041 -0.9928 -0.9928 -0.8570 -0.8570 -0.8491 -0.8491 0.1115 0.1115 0.1172 0.1172 0.3707 0.3707 0.3785 0.3785 0.7559 0.7559 0.7582 0.7582 9.3628 9.3628 9.3659 9.3659 10.3018 10.3018 10.3073 10.3073 10.8522 10.8522 10.8566 10.8566 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 ( 6542 PWs) bands (ev): -19.3165 -19.3164 -19.3040 -19.3038 -17.1107 -17.1076 -17.0825 -17.0817 -16.8211 -16.8210 -16.7675 -16.7636 -16.7077 -16.7074 -16.6802 -16.6801 -7.1119 -7.1104 -7.0547 -7.0540 -5.8744 -5.8697 -5.6729 -5.6715 -4.4873 -4.4863 -4.3379 -4.3368 -4.3139 -4.3110 -4.2625 -4.2608 -2.1571 -2.1554 -1.9579 -1.9550 -1.9065 -1.9018 -1.8387 -1.8349 -1.5222 -1.5148 -1.4318 -1.4292 -1.3002 -1.2885 -1.1530 -1.1505 -0.9628 -0.9626 -0.8598 -0.8575 0.1623 0.1632 0.2717 0.2727 0.4702 0.4740 0.5398 0.5453 0.5685 0.5756 0.6037 0.6070 9.2371 9.2382 9.3931 9.3938 10.0646 10.0700 10.3637 10.3672 10.8978 10.8981 11.0353 11.0387 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 0.1786 ( 6528 PWs) bands (ev): -19.3145 -19.3143 -19.3057 -19.3055 -17.1081 -17.1051 -17.0883 -17.0866 -16.8132 -16.8119 -16.7755 -16.7721 -16.7047 -16.7003 -16.6851 -16.6818 -7.1054 -7.1042 -7.0652 -7.0648 -5.8245 -5.8201 -5.6790 -5.6763 -4.4817 -4.4801 -4.3502 -4.3495 -4.3366 -4.3320 -4.3029 -4.2983 -2.1426 -2.1409 -2.0281 -2.0228 -1.9141 -1.9083 -1.7730 -1.7704 -1.6109 -1.6097 -1.4099 -1.4081 -1.2544 -1.2498 -1.0880 -1.0826 -0.9252 -0.9221 -0.8197 -0.8152 0.1494 0.1540 0.2280 0.2326 0.3265 0.3292 0.4478 0.4521 0.6586 0.6602 0.7039 0.7066 9.3906 9.3933 9.5897 9.5901 10.0215 10.0247 10.4784 10.4813 10.8234 10.8257 10.9373 10.9405 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 = 0.3333-0.4998-0.3573 ( 6528 PWs) bands (ev): -19.3100 -19.3100 -19.3096 -19.3096 -17.1007 -17.1007 -17.0962 -17.0962 -16.7943 -16.7943 -16.7916 -16.7916 -16.6948 -16.6948 -16.6896 -16.6896 -7.0876 -7.0876 -7.0863 -7.0863 -5.7302 -5.7302 -5.7250 -5.7250 -4.4332 -4.4332 -4.4306 -4.4306 -4.3372 -4.3372 -4.3320 -4.3320 -2.1225 -2.1225 -2.1190 -2.1190 -1.7989 -1.7989 -1.7927 -1.7927 -1.5749 -1.5749 -1.5700 -1.5700 -1.1039 -1.1039 -1.0938 -1.0938 -0.8248 -0.8248 -0.8178 -0.8178 0.1313 0.1313 0.1401 0.1401 0.3393 0.3393 0.3483 0.3483 0.7262 0.7262 0.7289 0.7289 9.7511 9.7511 9.7549 9.7549 10.1351 10.1351 10.1385 10.1385 10.8138 10.8138 10.8155 10.8155 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 ( 6557 PWs) bands (ev): -19.3591 -19.3591 -19.2966 -19.2962 -17.1465 -17.1417 -16.9948 -16.9948 -16.8202 -16.8201 -16.7568 -16.7511 -16.7058 -16.7051 -16.6761 -16.6760 -7.4556 -7.4554 -6.8782 -6.8762 -5.9869 -5.9799 -5.4217 -5.4217 -4.5637 -4.5593 -4.4178 -4.4117 -4.3829 -4.3797 -4.2434 -4.2432 -2.2046 -2.1997 -1.9495 -1.9476 -1.9061 -1.8919 -1.6418 -1.6416 -1.5117 -1.5067 -1.3264 -1.3230 -1.2301 -1.2177 -1.1082 -1.1075 -1.0951 -1.0923 -0.8384 -0.8370 0.1799 0.1821 0.3158 0.3184 0.4541 0.4579 0.5075 0.5090 0.5447 0.5450 0.6979 0.6984 8.6384 8.6385 9.5792 9.5802 10.0911 10.0980 10.4132 10.4239 10.8575 10.8579 11.0099 11.0122 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 0.1786 ( 6534 PWs) bands (ev): -19.3501 -19.3499 -19.3059 -19.3055 -17.1288 -17.1239 -17.0251 -17.0219 -16.8051 -16.8038 -16.7630 -16.7580 -16.7026 -16.6981 -16.6814 -16.6777 -7.3943 -7.3939 -7.0053 -7.0040 -5.8429 -5.8366 -5.4594 -5.4558 -4.5409 -4.5364 -4.4200 -4.4133 -4.4015 -4.3978 -4.3064 -4.3030 -2.2080 -2.2045 -1.9922 -1.9871 -1.8073 -1.8030 -1.7694 -1.7633 -1.4907 -1.4863 -1.3774 -1.3685 -1.2501 -1.2400 -1.0324 -1.0247 -0.9717 -0.9650 -0.8037 -0.7994 0.1167 0.1245 0.2367 0.2460 0.3227 0.3284 0.4907 0.4982 0.6477 0.6504 0.7687 0.7712 8.8302 8.8303 9.6871 9.6910 9.9162 9.9186 10.5955 10.6021 10.6608 10.6629 11.0544 11.0587 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 = 0.3333-0.3331-0.3573 ( 6518 PWs) bands (ev): -19.3281 -19.3281 -19.3278 -19.3278 -17.0818 -17.0818 -17.0772 -17.0772 -16.7807 -16.7807 -16.7768 -16.7768 -16.6919 -16.6919 -16.6864 -16.6864 -7.2262 -7.2262 -7.2253 -7.2253 -5.6040 -5.6040 -5.5984 -5.5984 -4.4638 -4.4638 -4.4605 -4.4605 -4.4000 -4.4000 -4.3939 -4.3939 -2.1454 -2.1454 -2.1414 -2.1414 -1.7004 -1.7004 -1.6961 -1.6961 -1.5537 -1.5537 -1.5463 -1.5463 -1.0796 -1.0796 -1.0707 -1.0707 -0.8143 -0.8143 -0.8062 -0.8062 0.1078 0.1078 0.1162 0.1162 0.3516 0.3516 0.3593 0.3593 0.7779 0.7779 0.7810 0.7810 9.3091 9.3091 9.3108 9.3108 10.2153 10.2153 10.2227 10.2227 10.9365 10.9365 10.9415 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 = 0.3333-0.1665-0.0000 ( 6529 PWs) bands (ev): -19.4160 -19.4159 -19.3072 -19.3068 -17.1506 -17.1455 -16.9104 -16.9069 -16.8140 -16.8124 -16.7312 -16.7271 -16.6886 -16.6881 -16.6665 -16.6663 -7.7667 -7.7665 -6.9951 -6.9935 -5.8350 -5.8276 -5.1617 -5.1603 -4.6826 -4.6753 -4.5789 -4.5716 -4.4741 -4.4685 -4.2933 -4.2908 -2.2228 -2.2183 -1.8647 -1.8542 -1.8302 -1.8257 -1.5598 -1.5567 -1.4844 -1.4756 -1.3239 -1.3234 -1.1742 -1.1698 -0.9825 -0.9786 -0.9688 -0.9676 -0.8588 -0.8559 0.1332 0.1387 0.3261 0.3357 0.4075 0.4173 0.5496 0.5518 0.6627 0.6656 0.7669 0.7689 8.0481 8.0483 9.5856 9.5874 9.9849 9.9894 10.5764 10.5854 10.7334 10.7370 10.7767 10.7812 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 = 0.3333-0.1665 0.1786 ( 6545 PWs) bands (ev): -19.4007 -19.4006 -19.3239 -19.3235 -17.1226 -17.1179 -16.9623 -16.9599 -16.7845 -16.7829 -16.7361 -16.7322 -16.6864 -16.6832 -16.6706 -16.6670 -7.6849 -7.6847 -7.1639 -7.1630 -5.6603 -5.6538 -5.2022 -5.1988 -4.6434 -4.6373 -4.5734 -4.5665 -4.5024 -4.4962 -4.3578 -4.3541 -2.2169 -2.2135 -1.9322 -1.9290 -1.7519 -1.7425 -1.6778 -1.6740 -1.3957 -1.3919 -1.3449 -1.3421 -1.1675 -1.1645 -1.0126 -1.0089 -0.9032 -0.9012 -0.8245 -0.8231 0.0936 0.0970 0.2632 0.2678 0.4067 0.4148 0.5087 0.5179 0.6613 0.6645 0.8724 0.8744 8.2643 8.2644 9.5112 9.5134 9.8260 9.8286 10.4837 10.4875 10.7261 10.7342 10.9333 10.9395 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 = 0.3333-0.1665-0.3573 ( 6526 PWs) bands (ev): -19.3630 -19.3630 -19.3627 -19.3627 -17.0502 -17.0502 -17.0465 -17.0465 -16.7535 -16.7535 -16.7493 -16.7493 -16.6786 -16.6786 -16.6737 -16.6737 -7.4598 -7.4598 -7.4593 -7.4593 -5.3732 -5.3732 -5.3677 -5.3677 -4.5678 -4.5678 -4.5613 -4.5613 -4.4941 -4.4941 -4.4887 -4.4887 -2.1239 -2.1239 -2.1204 -2.1204 -1.6561 -1.6561 -1.6505 -1.6505 -1.4216 -1.4216 -1.4169 -1.4169 -1.0591 -1.0591 -1.0486 -1.0486 -0.8450 -0.8450 -0.8362 -0.8362 0.1605 0.1605 0.1678 0.1678 0.3759 0.3759 0.3832 0.3832 0.8490 0.8490 0.8519 0.8519 8.8398 8.8398 8.8410 8.8410 10.1471 10.1471 10.1546 10.1546 10.8360 10.8360 10.8396 10.8396 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 =-0.5000-0.0003 0.0000 ( 6552 PWs) bands (ev): -19.3723 -19.3723 -19.3536 -19.3536 -17.0702 -17.0702 -17.0110 -17.0110 -16.8127 -16.8127 -16.7297 -16.7297 -16.6669 -16.6669 -16.6608 -16.6608 -7.4845 -7.4845 -7.4366 -7.4366 -5.4756 -5.4756 -5.2206 -5.2206 -4.6425 -4.6425 -4.6091 -4.6091 -4.5234 -4.5234 -4.3990 -4.3990 -2.1638 -2.1638 -1.9147 -1.9147 -1.7139 -1.7139 -1.6735 -1.6735 -1.5028 -1.5028 -1.3609 -1.3609 -1.3189 -1.3189 -0.9106 -0.9106 -0.8248 -0.8248 -0.7945 -0.7945 0.0858 0.0858 0.3546 0.3546 0.5054 0.5054 0.5295 0.5295 0.6442 0.6442 0.6787 0.6787 8.7380 8.7380 8.8104 8.8104 9.9815 9.9815 10.5811 10.5811 10.8884 10.8884 10.9398 10.9398 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 =-0.5000-0.0003 0.1786 ( 6530 PWs) bands (ev): -19.3692 -19.3691 -19.3560 -19.3559 -17.0693 -17.0689 -17.0308 -17.0302 -16.7904 -16.7894 -16.7358 -16.7338 -16.6667 -16.6651 -16.6625 -16.6601 -7.4883 -7.4883 -7.4552 -7.4551 -5.3969 -5.3958 -5.2039 -5.2035 -4.6309 -4.6286 -4.6096 -4.6082 -4.5507 -4.5475 -4.4454 -4.4449 -2.1936 -2.1926 -2.0676 -2.0660 -1.6569 -1.6564 -1.6341 -1.6327 -1.4172 -1.4165 -1.3279 -1.3254 -1.2669 -1.2662 -0.9499 -0.9437 -0.8836 -0.8771 -0.8440 -0.8438 0.1521 0.1543 0.2909 0.2950 0.3578 0.3581 0.3974 0.3998 0.8191 0.8205 0.8276 0.8293 8.9059 8.9070 8.9346 8.9347 9.8237 9.8283 10.2704 10.2736 10.6534 10.6556 10.6848 10.6876 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 =-0.5000-0.0003-0.3573 ( 6544 PWs) bands (ev): -19.3622 -19.3622 -19.3622 -19.3622 -17.0583 -17.0583 -17.0576 -17.0576 -16.7557 -16.7557 -16.7535 -16.7535 -16.6648 -16.6648 -16.6620 -16.6620 -7.4826 -7.4826 -7.4826 -7.4826 -5.2518 -5.2518 -5.2504 -5.2504 -4.6022 -4.6022 -4.6005 -4.6005 -4.5457 -4.5457 -4.5457 -4.5457 -2.1992 -2.1992 -2.1978 -2.1978 -1.5880 -1.5880 -1.5867 -1.5867 -1.3691 -1.3691 -1.3681 -1.3681 -1.0681 -1.0681 -1.0635 -1.0635 -0.9230 -0.9230 -0.9193 -0.9193 0.2164 0.2164 0.2247 0.2247 0.3144 0.3144 0.3207 0.3207 0.9124 0.9124 0.9139 0.9139 9.1603 9.1603 9.1623 9.1623 9.7050 9.7050 9.7058 9.7058 10.5539 10.5539 10.5548 10.5548 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 0.1664 0.0000 ( 6522 PWs) bands (ev): -19.3543 -19.3542 -19.3374 -19.3372 -17.0828 -17.0802 -17.0328 -17.0314 -16.8162 -16.8156 -16.7402 -16.7376 -16.6851 -16.6847 -16.6690 -16.6688 -7.3740 -7.3732 -7.3218 -7.3213 -5.6084 -5.6035 -5.3781 -5.3768 -4.5864 -4.5848 -4.5042 -4.5026 -4.4550 -4.4528 -4.3537 -4.3519 -2.1502 -2.1490 -1.9209 -1.9176 -1.8162 -1.8124 -1.7721 -1.7669 -1.5036 -1.5014 -1.3195 -1.3180 -1.2288 -1.2263 -0.9996 -0.9942 -0.9437 -0.9359 -0.8395 -0.8303 0.1364 0.1384 0.3525 0.3534 0.5102 0.5152 0.5239 0.5259 0.5815 0.5848 0.6325 0.6369 8.9130 8.9139 8.9635 8.9638 9.9982 10.0029 10.5029 10.5051 10.8808 10.8849 10.9374 10.9437 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 0.1664 0.1786 ( 6538 PWs) bands (ev): -19.3515 -19.3514 -19.3395 -19.3394 -17.0810 -17.0786 -17.0475 -17.0459 -16.7987 -16.7972 -16.7468 -16.7442 -16.6836 -16.6808 -16.6720 -16.6691 -7.3750 -7.3744 -7.3387 -7.3385 -5.5390 -5.5346 -5.3682 -5.3672 -4.5805 -4.5785 -4.5061 -4.5039 -4.4762 -4.4737 -4.3969 -4.3944 -2.1772 -2.1760 -2.0557 -2.0529 -1.7687 -1.7651 -1.6991 -1.6955 -1.4401 -1.4367 -1.3814 -1.3767 -1.1965 -1.1903 -0.9625 -0.9556 -0.9367 -0.9322 -0.8419 -0.8367 0.1696 0.1733 0.2578 0.2621 0.3196 0.3224 0.4017 0.4052 0.7681 0.7687 0.7921 0.7942 9.0538 9.0554 9.1332 9.1339 9.8542 9.8581 10.4572 10.4588 10.5376 10.5391 10.9107 10.9117 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 0.1664-0.3573 ( 6516 PWs) bands (ev): -19.3453 -19.3453 -19.3450 -19.3450 -17.0707 -17.0707 -17.0677 -17.0677 -16.7682 -16.7682 -16.7650 -16.7650 -16.6780 -16.6780 -16.6736 -16.6736 -7.3657 -7.3657 -7.3653 -7.3653 -5.4140 -5.4140 -5.4099 -5.4099 -4.5420 -4.5420 -4.5377 -4.5377 -4.4714 -4.4714 -4.4657 -4.4657 -2.1793 -2.1793 -2.1770 -2.1770 -1.6491 -1.6491 -1.6462 -1.6462 -1.4707 -1.4707 -1.4662 -1.4662 -1.0402 -1.0402 -1.0307 -1.0307 -0.8762 -0.8762 -0.8677 -0.8677 0.1603 0.1603 0.1680 0.1680 0.3140 0.3140 0.3204 0.3204 0.8620 0.8620 0.8638 0.8638 9.3472 9.3472 9.3496 9.3496 9.8072 9.8072 9.8086 9.8086 10.6533 10.6533 10.6546 10.6546 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 ( 6542 PWs) bands (ev): -19.3165 -19.3164 -19.3040 -19.3038 -17.1107 -17.1076 -17.0825 -17.0817 -16.8211 -16.8210 -16.7675 -16.7636 -16.7077 -16.7074 -16.6802 -16.6801 -7.1119 -7.1104 -7.0547 -7.0540 -5.8744 -5.8697 -5.6729 -5.6715 -4.4873 -4.4863 -4.3379 -4.3368 -4.3139 -4.3110 -4.2625 -4.2608 -2.1571 -2.1554 -1.9579 -1.9550 -1.9065 -1.9018 -1.8387 -1.8349 -1.5222 -1.5148 -1.4318 -1.4292 -1.3002 -1.2885 -1.1530 -1.1505 -0.9628 -0.9626 -0.8598 -0.8575 0.1623 0.1632 0.2717 0.2727 0.4702 0.4740 0.5398 0.5453 0.5685 0.5756 0.6037 0.6070 9.2371 9.2382 9.3931 9.3938 10.0646 10.0700 10.3637 10.3672 10.8978 10.8981 11.0352 11.0387 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 0.1786 ( 6528 PWs) bands (ev): -19.3145 -19.3143 -19.3057 -19.3055 -17.1081 -17.1051 -17.0883 -17.0866 -16.8132 -16.8119 -16.7755 -16.7721 -16.7047 -16.7003 -16.6851 -16.6818 -7.1054 -7.1042 -7.0652 -7.0648 -5.8245 -5.8201 -5.6790 -5.6763 -4.4817 -4.4801 -4.3502 -4.3495 -4.3366 -4.3320 -4.3029 -4.2983 -2.1426 -2.1409 -2.0281 -2.0228 -1.9141 -1.9083 -1.7730 -1.7704 -1.6109 -1.6097 -1.4099 -1.4081 -1.2544 -1.2498 -1.0880 -1.0826 -0.9252 -0.9221 -0.8197 -0.8152 0.1494 0.1540 0.2280 0.2326 0.3265 0.3292 0.4478 0.4521 0.6586 0.6602 0.7039 0.7066 9.3906 9.3933 9.5897 9.5901 10.0215 10.0247 10.4784 10.4813 10.8234 10.8257 10.9374 10.9405 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 0.3330-0.3573 ( 6528 PWs) bands (ev): -19.3100 -19.3100 -19.3096 -19.3096 -17.1007 -17.1007 -17.0962 -17.0962 -16.7943 -16.7943 -16.7916 -16.7916 -16.6948 -16.6948 -16.6896 -16.6896 -7.0876 -7.0876 -7.0863 -7.0863 -5.7302 -5.7302 -5.7250 -5.7250 -4.4332 -4.4332 -4.4306 -4.4306 -4.3372 -4.3372 -4.3320 -4.3320 -2.1225 -2.1225 -2.1190 -2.1190 -1.7989 -1.7989 -1.7927 -1.7927 -1.5749 -1.5749 -1.5700 -1.5700 -1.1039 -1.1039 -1.0938 -1.0938 -0.8248 -0.8248 -0.8178 -0.8178 0.1313 0.1313 0.1401 0.1401 0.3393 0.3393 0.3483 0.3483 0.7262 0.7262 0.7289 0.7289 9.7511 9.7511 9.7549 9.7549 10.1351 10.1351 10.1385 10.1385 10.8138 10.8138 10.8155 10.8155 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 =-0.5000-0.5003 0.0000 ( 6564 PWs) bands (ev): -19.2962 -19.2962 -19.2872 -19.2872 -17.1247 -17.1247 -17.1117 -17.1117 -16.8226 -16.8226 -16.7813 -16.7813 -16.7137 -16.7137 -16.6842 -16.6842 -6.9351 -6.9351 -6.8886 -6.8886 -6.0319 -6.0319 -5.8459 -5.8459 -4.4399 -4.4399 -4.2594 -4.2594 -4.2383 -4.2383 -4.2153 -4.2153 -2.1951 -2.1951 -1.9592 -1.9592 -1.9072 -1.9072 -1.8339 -1.8339 -1.5867 -1.5867 -1.4885 -1.4885 -1.4474 -1.4474 -1.2175 -1.2175 -0.8796 -0.8796 -0.8658 -0.8658 0.1332 0.1332 0.2020 0.2020 0.4875 0.4875 0.5600 0.5600 0.5766 0.5766 0.6047 0.6047 9.4382 9.4382 9.6680 9.6680 10.1569 10.1569 10.2131 10.2131 10.9234 10.9234 11.0238 11.0243 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 =-0.5000-0.5003 0.1786 ( 6540 PWs) bands (ev): -19.2949 -19.2946 -19.2885 -19.2882 -17.1236 -17.1205 -17.1145 -17.1111 -16.8187 -16.8177 -16.7896 -16.7892 -16.7107 -16.7062 -16.6897 -16.6864 -6.9241 -6.9225 -6.8910 -6.8894 -5.9978 -5.9939 -5.8640 -5.8595 -4.4350 -4.4336 -4.2823 -4.2809 -4.2678 -4.2660 -4.2453 -4.2411 -2.1287 -2.1269 -1.9893 -1.9816 -1.9676 -1.9583 -1.8389 -1.8277 -1.7060 -1.6968 -1.3895 -1.3821 -1.3481 -1.3475 -1.2288 -1.2200 -0.9016 -0.8996 -0.7795 -0.7761 0.1521 0.1556 0.1656 0.1700 0.4580 0.4638 0.4656 0.4719 0.5716 0.5730 0.6326 0.6358 9.6094 9.6132 9.8232 9.8232 10.3080 10.3098 10.3357 10.3417 10.8520 10.8553 11.0735 11.0742 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 =-0.5000-0.5003-0.3573 ( 6512 PWs) bands (ev): -19.2917 -19.2917 -19.2912 -19.2912 -17.1190 -17.1190 -17.1144 -17.1144 -16.8059 -16.8059 -16.8052 -16.8052 -16.7003 -16.7003 -16.6950 -16.6950 -6.9027 -6.9027 -6.9004 -6.9004 -5.9217 -5.9217 -5.9157 -5.9157 -4.3844 -4.3844 -4.3827 -4.3827 -4.2667 -4.2667 -4.2639 -4.2639 -2.0424 -2.0424 -2.0380 -2.0380 -1.9503 -1.9503 -1.9379 -1.9379 -1.5708 -1.5708 -1.5664 -1.5664 -1.2050 -1.2050 -1.1946 -1.1946 -0.8059 -0.8059 -0.8028 -0.8028 0.1615 0.1615 0.1690 0.1690 0.3929 0.3929 0.4030 0.4030 0.6103 0.6103 0.6141 0.6141 9.9451 9.9451 9.9485 9.9485 10.6014 10.6014 10.6073 10.6073 10.7941 10.7941 10.7954 10.7954 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 3.4342 ev ! total energy = -298.56713360 Ry Harris-Foulkes estimate = -298.56713360 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -203.42569011 Ry hartree contribution = 132.37767492 Ry xc contribution = -75.55257735 Ry ewald contribution = -151.96654106 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file AlPO4.save init_run : 18.13s CPU 35.71s WALL ( 1 calls) electrons : 1017.63s CPU 1037.67s WALL ( 1 calls) Called by init_run: wfcinit : 11.61s CPU 12.61s WALL ( 1 calls) potinit : 0.83s CPU 2.70s WALL ( 1 calls) Called by electrons: c_bands : 898.97s CPU 915.11s WALL ( 24 calls) sum_band : 106.42s CPU 107.91s WALL ( 24 calls) v_of_rho : 0.65s CPU 1.87s WALL ( 25 calls) v_h : 0.02s CPU 0.04s WALL ( 25 calls) v_xc : 0.62s CPU 1.35s WALL ( 25 calls) newd : 11.07s CPU 11.55s WALL ( 25 calls) mix_rho : 0.51s CPU 1.82s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.40s CPU 1.99s WALL ( 2940 calls) cegterg : 870.31s CPU 885.85s WALL ( 1440 calls) Called by sum_band: sum_band:bec : 11.59s CPU 11.81s WALL ( 1440 calls) addusdens : 4.36s CPU 4.47s WALL ( 24 calls) Called by *egterg: h_psi : 454.83s CPU 460.59s WALL ( 6051 calls) s_psi : 59.04s CPU 59.27s WALL ( 6051 calls) g_psi : 0.82s CPU 0.84s WALL ( 4551 calls) cdiaghg : 221.34s CPU 220.57s WALL ( 5991 calls) cegterg:over : 66.72s CPU 65.95s WALL ( 4551 calls) cegterg:upda : 18.45s CPU 19.82s WALL ( 4551 calls) cegterg:last : 11.18s CPU 11.65s WALL ( 1619 calls) Called by h_psi: h_psi:vloc : 334.45s CPU 337.80s WALL ( 6051 calls) h_psi:vnl : 119.71s CPU 121.67s WALL ( 6051 calls) add_vuspsi : 47.18s CPU 49.16s WALL ( 6051 calls) General routines calbec : 96.86s CPU 96.72s WALL ( 7491 calls) fft : 1.36s CPU 2.73s WALL ( 759 calls) ffts : 0.08s CPU 0.08s WALL ( 196 calls) fftw : 375.95s CPU 377.21s WALL ( 1489624 calls) interpolate : 0.39s CPU 0.53s WALL ( 196 calls) Parallel routines fft_scatter : 221.33s CPU 218.36s WALL ( 1490579 calls) PWSCF : 17m31.85s CPU 18m55.41s WALL This run was terminated on: 9: 6:46 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=