Program PWSCF v.5.1.1 starts on 13Dec2015 at 7:50: 2 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 80 46 13 2574 1127 179 Max 81 47 14 2579 1154 181 Sum 3867 2249 663 123673 54573 8649 bravais-lattice index = 14 lattice parameter (alat) = 15.6864 a.u. unit-cell volume = 1255.3467 (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)= 15.686426 celldm(2)= 0.611355 celldm(3)= 0.611982 celldm(4)= 0.494321 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.611355 0.000000 ) a(3) = ( 0.000000 0.302516 0.531983 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.635710 -0.930157 ) b(3) = ( 0.000000 0.000000 1.879759 ) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3132931), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.6265863), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.9398794), wk = 0.0092593 k( 5) = ( 0.0000000 0.2726183 -0.1550261), wk = 0.0185185 k( 6) = ( 0.0000000 0.2726183 0.1582670), wk = 0.0185185 k( 7) = ( 0.0000000 0.2726183 0.4715601), wk = 0.0185185 k( 8) = ( 0.0000000 0.2726183 -1.0949055), wk = 0.0185185 k( 9) = ( 0.0000000 0.2726183 -0.7816124), wk = 0.0185185 k( 10) = ( 0.0000000 0.2726183 -0.4683193), wk = 0.0185185 k( 11) = ( 0.0000000 0.5452366 -0.3100523), wk = 0.0185185 k( 12) = ( 0.0000000 0.5452366 0.0032409), wk = 0.0185185 k( 13) = ( 0.0000000 0.5452366 0.3165340), wk = 0.0185185 k( 14) = ( 0.0000000 0.5452366 -1.2499316), wk = 0.0185185 k( 15) = ( 0.0000000 0.5452366 -0.9366385), wk = 0.0185185 k( 16) = ( 0.0000000 0.5452366 -0.6233454), wk = 0.0185185 k( 17) = ( 0.0000000 -0.8178549 0.4650784), wk = 0.0092593 k( 18) = ( 0.0000000 -0.8178549 0.7783715), wk = 0.0185185 k( 19) = ( 0.0000000 -0.8178549 1.0916646), wk = 0.0185185 k( 20) = ( 0.0000000 -0.8178549 -0.4748010), wk = 0.0092593 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3132931), wk = 0.0370370 k( 23) = ( 0.3333333 -0.0000000 0.6265863), wk = 0.0370370 k( 24) = ( 0.3333333 -0.0000000 -0.9398794), wk = 0.0185185 k( 25) = ( 0.3333333 0.2726183 -0.1550261), wk = 0.0370370 k( 26) = ( 0.3333333 0.2726183 0.1582670), wk = 0.0370370 k( 27) = ( 0.3333333 0.2726183 0.4715601), wk = 0.0370370 k( 28) = ( 0.3333333 0.2726183 -1.0949055), wk = 0.0370370 k( 29) = ( 0.3333333 0.2726183 -0.7816124), wk = 0.0370370 k( 30) = ( 0.3333333 0.2726183 -0.4683193), wk = 0.0370370 k( 31) = ( 0.3333333 0.5452366 -0.3100523), wk = 0.0370370 k( 32) = ( 0.3333333 0.5452366 0.0032409), wk = 0.0370370 k( 33) = ( 0.3333333 0.5452366 0.3165340), wk = 0.0370370 k( 34) = ( 0.3333333 0.5452366 -1.2499316), wk = 0.0370370 k( 35) = ( 0.3333333 0.5452366 -0.9366385), wk = 0.0370370 k( 36) = ( 0.3333333 0.5452366 -0.6233454), wk = 0.0370370 k( 37) = ( 0.3333333 -0.8178549 0.4650784), wk = 0.0185185 k( 38) = ( 0.3333333 -0.8178549 0.7783715), wk = 0.0370370 k( 39) = ( 0.3333333 -0.8178549 1.0916646), wk = 0.0370370 k( 40) = ( 0.3333333 -0.8178549 -0.4748010), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0185185 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0370370 k( 23) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 24) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0185185 k( 25) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 26) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0370370 k( 27) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0370370 k( 29) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0370370 k( 30) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 33) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 k( 35) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0370370 k( 37) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 40) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 Dense grid: 123673 G-vectors FFT dimensions: ( 90, 60, 60) Smooth grid: 54573 G-vectors FFT dimensions: ( 72, 45, 45) 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 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2575) G-vector shells 0.02 Mb ( 2456) 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 1.32 Mb ( 10800, 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 62.8 secs per-process dynamical memory: 72.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 104.1 secs total energy = -298.11081575 Ry Harris-Foulkes estimate = -299.48571650 Ry estimated scf accuracy < 3.41617627 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 122.6 secs total energy = -297.74894196 Ry Harris-Foulkes estimate = -298.29097889 Ry estimated scf accuracy < 0.90423433 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.5 total cpu time spent up to now is 166.2 secs total energy = -298.39970324 Ry Harris-Foulkes estimate = -298.74770827 Ry estimated scf accuracy < 0.93240833 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 184.2 secs total energy = -298.18082917 Ry Harris-Foulkes estimate = -298.43211699 Ry estimated scf accuracy < 0.33133355 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 4.0 total cpu time spent up to now is 224.7 secs total energy = -298.50451509 Ry Harris-Foulkes estimate = -299.00572964 Ry estimated scf accuracy < 1.65665603 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 1.1 total cpu time spent up to now is 242.8 secs total energy = -298.02978728 Ry Harris-Foulkes estimate = -298.53361192 Ry estimated scf accuracy < 0.78941451 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 4.0 total cpu time spent up to now is 286.4 secs total energy = -298.28342353 Ry Harris-Foulkes estimate = -298.64783635 Ry estimated scf accuracy < 0.57220475 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 4.0 total cpu time spent up to now is 321.2 secs total energy = -298.47812059 Ry Harris-Foulkes estimate = -298.47968810 Ry estimated scf accuracy < 0.05747638 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 3.0 total cpu time spent up to now is 343.1 secs total energy = -298.47632633 Ry Harris-Foulkes estimate = -298.48120200 Ry estimated scf accuracy < 0.05751691 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 1.0 total cpu time spent up to now is 361.0 secs total energy = -298.45079888 Ry Harris-Foulkes estimate = -298.47650990 Ry estimated scf accuracy < 0.04764436 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 3.3 total cpu time spent up to now is 384.2 secs total energy = -298.46038682 Ry Harris-Foulkes estimate = -298.45794060 Ry estimated scf accuracy < 0.00189317 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.96E-06, avg # of iterations = 5.3 total cpu time spent up to now is 425.5 secs total energy = -298.46181560 Ry Harris-Foulkes estimate = -298.46368758 Ry estimated scf accuracy < 0.00275416 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 4.3 total cpu time spent up to now is 467.4 secs total energy = -298.46375660 Ry Harris-Foulkes estimate = -298.46364312 Ry estimated scf accuracy < 0.00260662 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 485.3 secs total energy = -298.46351495 Ry Harris-Foulkes estimate = -298.46376336 Ry estimated scf accuracy < 0.00295375 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 503.2 secs total energy = -298.46203772 Ry Harris-Foulkes estimate = -298.46352437 Ry estimated scf accuracy < 0.00235907 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 4.2 total cpu time spent up to now is 536.1 secs total energy = -298.46283115 Ry Harris-Foulkes estimate = -298.46287929 Ry estimated scf accuracy < 0.00025348 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 2.6 total cpu time spent up to now is 556.8 secs total energy = -298.46277841 Ry Harris-Foulkes estimate = -298.46284308 Ry estimated scf accuracy < 0.00016266 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 2.9 total cpu time spent up to now is 582.4 secs total energy = -298.46280545 Ry Harris-Foulkes estimate = -298.46280063 Ry estimated scf accuracy < 0.00001858 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 3.5 total cpu time spent up to now is 606.8 secs total energy = -298.46281382 Ry Harris-Foulkes estimate = -298.46280865 Ry estimated scf accuracy < 0.00002289 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 627.0 secs total energy = -298.46279921 Ry Harris-Foulkes estimate = -298.46281495 Ry estimated scf accuracy < 0.00003579 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 651.5 secs total energy = -298.46280026 Ry Harris-Foulkes estimate = -298.46280244 Ry estimated scf accuracy < 0.00000459 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.5 total cpu time spent up to now is 680.8 secs total energy = -298.46280207 Ry Harris-Foulkes estimate = -298.46280207 Ry estimated scf accuracy < 0.00000012 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.6 total cpu time spent up to now is 713.4 secs total energy = -298.46280208 Ry Harris-Foulkes estimate = -298.46280213 Ry estimated scf accuracy < 0.00000010 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 4.0 total cpu time spent up to now is 754.0 secs total energy = -298.46280200 Ry Harris-Foulkes estimate = -298.46280224 Ry estimated scf accuracy < 0.00000040 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 787.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6827 PWs) bands (ev): -20.2767 -20.2767 -20.1127 -20.1127 -17.6066 -17.6066 -17.2844 -17.2844 -17.2614 -17.2614 -17.2355 -17.2355 -17.2232 -17.2232 -17.2078 -17.2078 -9.1124 -9.1124 -8.1249 -8.1249 -5.9264 -5.9264 -5.4911 -5.4911 -5.4469 -5.4469 -5.4369 -5.4369 -5.2116 -5.2116 -5.1850 -5.1850 -2.6134 -2.6134 -2.2376 -2.2376 -2.2352 -2.2352 -2.0609 -2.0609 -1.9156 -1.9156 -1.5924 -1.5924 -1.5481 -1.5481 -1.5337 -1.5337 -1.5171 -1.5171 -1.5074 -1.5074 -0.1493 -0.1493 -0.1073 -0.1073 0.6592 0.6592 0.7495 0.7495 0.8110 0.8110 0.8175 0.8175 6.4984 6.4984 8.8904 8.8904 9.1443 9.1443 9.8668 9.8668 10.3741 10.3741 10.4099 10.4099 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 0.3133 ( 6832 PWs) bands (ev): -20.2421 -20.2421 -20.0931 -20.0928 -17.6380 -17.6337 -17.3058 -17.3054 -17.2879 -17.2849 -17.2521 -17.2507 -17.2388 -17.2374 -17.2347 -17.2321 -8.9186 -8.9186 -7.9426 -7.9422 -6.1439 -6.1388 -5.5287 -5.5247 -5.4607 -5.4512 -5.3667 -5.3575 -5.1351 -5.1339 -5.1024 -5.0981 -2.6192 -2.6183 -2.2919 -2.2911 -2.2195 -2.2181 -2.0169 -2.0139 -1.9355 -1.9345 -1.7653 -1.7638 -1.6562 -1.6538 -1.5270 -1.5189 -1.5106 -1.5056 -1.4532 -1.4492 -0.2191 -0.2162 -0.1582 -0.1573 0.5388 0.5500 0.6192 0.6213 0.6621 0.6768 0.6853 0.6875 6.8159 6.8160 9.0458 9.0469 9.4081 9.4087 9.9967 10.0081 10.4326 10.4432 10.6608 10.6662 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 0.6266 ( 6843 PWs) bands (ev): -20.1624 -20.1623 -20.0588 -20.0584 -17.6937 -17.6887 -17.4760 -17.4736 -17.2940 -17.2925 -17.2647 -17.2638 -17.2518 -17.2498 -17.2421 -17.2407 -8.4451 -8.4450 -7.5376 -7.5358 -6.5492 -6.5429 -5.7526 -5.7522 -5.3508 -5.3412 -5.2490 -5.2400 -5.0114 -5.0109 -4.9633 -4.9598 -2.6181 -2.6160 -2.3766 -2.3750 -2.2269 -2.2235 -2.1392 -2.1351 -2.1159 -2.1139 -1.8406 -1.8385 -1.7324 -1.7303 -1.5320 -1.5253 -1.4841 -1.4789 -1.4020 -1.3978 -0.2899 -0.2854 -0.2245 -0.2227 0.1555 0.1602 0.2660 0.2683 0.3313 0.3374 0.6837 0.6846 7.6441 7.6446 9.3313 9.3320 9.8544 9.8563 10.1193 10.1205 10.5855 10.5974 10.8764 10.8810 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 0.0000-0.9399 ( 6802 PWs) bands (ev): -20.1104 -20.1104 -20.0504 -20.0504 -17.7059 -17.7059 -17.5793 -17.5793 -17.2953 -17.2953 -17.2684 -17.2684 -17.2558 -17.2558 -17.2445 -17.2445 -8.0961 -8.0961 -7.3841 -7.3841 -6.7041 -6.7041 -5.9505 -5.9505 -5.2416 -5.2416 -5.2309 -5.2309 -4.9481 -4.9481 -4.9005 -4.9005 -2.5890 -2.5890 -2.4508 -2.4508 -2.4083 -2.4083 -2.2602 -2.2602 -1.9769 -1.9769 -1.9721 -1.9721 -1.5921 -1.5921 -1.5344 -1.5344 -1.4714 -1.4714 -1.4428 -1.4428 -0.2645 -0.2645 -0.1782 -0.1782 -0.1117 -0.1117 0.0517 0.0517 0.1624 0.1624 0.6860 0.6860 8.5504 8.5504 9.0363 9.0363 9.5012 9.5012 10.5643 10.5643 10.6679 10.6679 10.7527 10.7527 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 0.2726-0.1550 ( 6834 PWs) bands (ev): -20.2418 -20.2418 -20.0931 -20.0928 -17.6400 -17.6357 -17.3196 -17.3194 -17.2877 -17.2836 -17.2435 -17.2413 -17.2368 -17.2347 -17.2301 -17.2289 -8.9209 -8.9209 -7.9441 -7.9437 -6.1474 -6.1425 -5.5322 -5.5257 -5.4454 -5.4356 -5.3742 -5.3653 -5.1349 -5.1338 -5.0979 -5.0935 -2.6235 -2.6229 -2.2872 -2.2862 -2.2253 -2.2239 -2.0197 -2.0168 -1.9460 -1.9451 -1.7555 -1.7539 -1.6583 -1.6562 -1.5351 -1.5257 -1.5001 -1.4933 -1.4584 -1.4570 -0.2355 -0.2335 -0.1311 -0.1305 0.5178 0.5257 0.6284 0.6336 0.6399 0.6525 0.7311 0.7349 6.8161 6.8162 9.0449 9.0459 9.4100 9.4108 9.9870 9.9985 10.4390 10.4511 10.6227 10.6253 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 0.2726 0.1583 ( 6835 PWs) bands (ev): -20.2420 -20.2420 -20.0922 -20.0919 -17.6415 -17.6367 -17.3429 -17.3422 -17.2923 -17.2881 -17.2401 -17.2400 -17.2271 -17.2266 -17.2116 -17.2116 -8.9259 -8.9258 -7.9527 -7.9523 -6.1370 -6.1314 -5.5540 -5.5446 -5.4180 -5.4086 -5.3759 -5.3743 -5.1415 -5.1409 -5.0936 -5.0887 -2.6166 -2.6149 -2.3056 -2.3026 -2.2367 -2.2365 -2.0605 -2.0582 -1.8943 -1.8941 -1.7779 -1.7775 -1.6327 -1.6310 -1.5411 -1.5327 -1.5199 -1.5142 -1.4302 -1.4281 -0.2247 -0.2224 -0.1360 -0.1333 0.5335 0.5372 0.5693 0.5757 0.6614 0.6656 0.7984 0.8031 6.8217 6.8218 9.0403 9.0417 9.3805 9.3808 10.0191 10.0254 10.4281 10.4291 10.6320 10.6325 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 0.2726 0.4716 ( 6848 PWs) bands (ev): -20.1844 -20.1844 -20.0646 -20.0641 -17.6851 -17.6795 -17.4531 -17.4505 -17.2984 -17.2953 -17.2478 -17.2459 -17.2411 -17.2366 -17.2331 -17.2316 -8.5896 -8.5893 -7.6604 -7.6589 -6.4318 -6.4251 -5.7096 -5.7041 -5.3751 -5.3656 -5.2474 -5.2398 -5.0297 -5.0264 -5.0154 -5.0107 -2.6097 -2.6069 -2.3902 -2.3867 -2.2094 -2.2066 -2.1596 -2.1577 -2.0376 -2.0354 -1.8534 -1.8487 -1.6582 -1.6549 -1.5240 -1.5195 -1.4754 -1.4734 -1.4371 -1.4343 -0.2689 -0.2663 -0.1922 -0.1876 0.2138 0.2191 0.3519 0.3586 0.4919 0.4953 0.6908 0.6932 7.3994 7.3997 9.2414 9.2423 9.8701 9.8710 10.2166 10.2210 10.4726 10.4834 10.8876 10.8900 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 0.2726-1.0949 ( 6821 PWs) bands (ev): -20.1114 -20.1113 -20.0486 -20.0483 -17.7099 -17.7059 -17.5888 -17.5858 -17.2990 -17.2973 -17.2614 -17.2581 -17.2536 -17.2513 -17.2445 -17.2432 -8.0950 -8.0945 -7.4040 -7.4012 -6.6765 -6.6707 -6.0138 -6.0100 -5.2711 -5.2623 -5.1537 -5.1461 -4.9718 -4.9659 -4.9102 -4.9076 -2.5736 -2.5699 -2.5021 -2.4993 -2.4383 -2.4329 -2.2770 -2.2740 -2.0347 -2.0292 -1.7965 -1.7922 -1.5927 -1.5916 -1.5213 -1.5171 -1.4760 -1.4736 -1.4262 -1.4238 -0.3002 -0.2913 -0.1623 -0.1598 -0.1118 -0.1102 0.0147 0.0184 0.2384 0.2422 0.6217 0.6231 8.3467 8.3475 9.4617 9.4621 9.6152 9.6152 10.5362 10.5387 10.6312 10.6386 10.8081 10.8140 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 0.2726-0.7816 ( 6820 PWs) bands (ev): -20.1102 -20.1101 -20.0506 -20.0503 -17.7098 -17.7052 -17.5791 -17.5773 -17.2961 -17.2943 -17.2689 -17.2648 -17.2558 -17.2544 -17.2477 -17.2456 -8.0889 -8.0883 -7.3767 -7.3745 -6.7078 -6.7004 -6.0096 -6.0092 -5.2231 -5.2186 -5.2102 -5.2081 -4.9578 -4.9533 -4.9098 -4.9063 -2.5987 -2.5968 -2.5095 -2.5064 -2.3868 -2.3840 -2.3042 -2.3014 -1.9769 -1.9759 -1.7729 -1.7643 -1.6055 -1.6028 -1.5654 -1.5538 -1.4816 -1.4793 -1.4451 -1.4404 -0.2622 -0.2569 -0.2265 -0.2221 -0.1090 -0.1042 0.0211 0.0249 0.2329 0.2346 0.6145 0.6175 8.3358 8.3365 9.4656 9.4665 9.5958 9.5959 10.5388 10.5426 10.5791 10.5812 10.9277 10.9318 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 0.2726-0.4683 ( 6828 PWs) bands (ev): -20.1837 -20.1836 -20.0668 -20.0664 -17.6827 -17.6771 -17.4259 -17.4244 -17.2906 -17.2886 -17.2660 -17.2628 -17.2507 -17.2477 -17.2423 -17.2400 -8.5785 -8.5783 -7.6336 -7.6325 -6.4615 -6.4546 -5.7052 -5.7019 -5.3353 -5.3283 -5.2974 -5.2908 -5.0251 -5.0244 -5.0081 -5.0050 -2.6257 -2.6250 -2.3947 -2.3923 -2.1476 -2.1454 -2.0931 -2.0905 -2.0709 -2.0697 -1.8446 -1.8432 -1.6469 -1.6427 -1.5946 -1.5908 -1.5061 -1.5038 -1.4186 -1.4152 -0.3085 -0.3063 -0.1703 -0.1686 0.2480 0.2527 0.2908 0.2967 0.5000 0.5012 0.6480 0.6544 7.3879 7.3881 9.2511 9.2518 9.9019 9.9033 10.0246 10.0336 10.7394 10.7530 10.7963 10.8015 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 0.5452-0.3101 ( 6843 PWs) bands (ev): -20.1613 -20.1612 -20.0589 -20.0585 -17.6994 -17.6944 -17.4880 -17.4858 -17.2924 -17.2894 -17.2563 -17.2553 -17.2487 -17.2473 -17.2377 -17.2364 -8.4544 -8.4543 -7.5403 -7.5386 -6.5608 -6.5549 -5.7431 -5.7423 -5.3301 -5.3208 -5.2524 -5.2434 -5.0077 -5.0072 -4.9598 -4.9560 -2.6298 -2.6284 -2.3727 -2.3702 -2.2487 -2.2452 -2.1477 -2.1438 -2.1075 -2.1056 -1.8690 -1.8667 -1.7171 -1.7141 -1.5472 -1.5395 -1.4698 -1.4656 -1.4001 -1.3955 -0.2838 -0.2806 -0.2126 -0.2105 0.1309 0.1353 0.2945 0.2976 0.3268 0.3277 0.7301 0.7312 7.6415 7.6420 9.3352 9.3358 9.8364 9.8386 10.1062 10.1072 10.6062 10.6178 10.8540 10.8567 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 0.5452 0.0032 ( 6846 PWs) bands (ev): -20.1838 -20.1838 -20.0645 -20.0641 -17.6890 -17.6833 -17.4611 -17.4588 -17.2969 -17.2929 -17.2491 -17.2481 -17.2347 -17.2324 -17.2261 -17.2252 -8.5953 -8.5950 -7.6628 -7.6613 -6.4390 -6.4324 -5.6965 -5.6921 -5.3825 -5.3733 -5.2404 -5.2332 -5.0264 -5.0230 -5.0081 -5.0031 -2.6159 -2.6136 -2.3979 -2.3942 -2.1979 -2.1947 -2.1743 -2.1721 -2.0424 -2.0406 -1.8731 -1.8675 -1.6315 -1.6285 -1.5296 -1.5214 -1.4932 -1.4931 -1.4357 -1.4296 -0.2772 -0.2750 -0.1539 -0.1498 0.2014 0.2054 0.3550 0.3599 0.5140 0.5170 0.6974 0.6984 7.4000 7.4003 9.2422 9.2431 9.8613 9.8618 10.2065 10.2105 10.4963 10.5091 10.8591 10.8627 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 0.5452 0.3165 ( 6856 PWs) bands (ev): -20.1628 -20.1628 -20.0550 -20.0546 -17.7032 -17.6978 -17.5160 -17.5136 -17.3021 -17.2988 -17.2476 -17.2473 -17.2341 -17.2337 -17.2180 -17.2179 -8.4706 -8.4706 -7.5856 -7.5838 -6.5104 -6.5032 -5.7904 -5.7846 -5.2890 -5.2841 -5.2356 -5.2342 -4.9953 -4.9931 -4.9794 -4.9756 -2.6245 -2.6205 -2.3910 -2.3833 -2.2508 -2.2491 -2.1917 -2.1911 -2.0799 -2.0771 -1.9056 -1.9047 -1.6669 -1.6656 -1.5487 -1.5432 -1.5110 -1.5073 -1.3772 -1.3753 -0.2847 -0.2815 -0.1812 -0.1768 0.1834 0.1863 0.2499 0.2516 0.3586 0.3640 0.8063 0.8080 7.6729 7.6732 9.2827 9.2834 9.8162 9.8171 10.2566 10.2613 10.4274 10.4366 10.6742 10.6866 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 0.5452-1.2499 ( 6827 PWs) bands (ev): -20.1127 -20.1126 -20.0450 -20.0446 -17.7150 -17.7108 -17.6098 -17.6067 -17.3026 -17.3006 -17.2521 -17.2510 -17.2439 -17.2406 -17.2330 -17.2322 -8.1152 -8.1147 -7.4476 -7.4449 -6.6319 -6.6258 -6.0389 -6.0338 -5.2414 -5.2327 -5.1236 -5.1181 -4.9932 -4.9874 -4.9033 -4.8993 -2.6016 -2.5981 -2.4771 -2.4704 -2.4405 -2.4342 -2.2685 -2.2655 -2.0549 -2.0507 -1.8621 -1.8520 -1.5655 -1.5635 -1.5266 -1.5189 -1.5064 -1.5046 -1.4101 -1.4092 -0.2585 -0.2500 -0.1567 -0.1551 -0.1227 -0.1184 0.0791 0.0829 0.2094 0.2174 0.6976 0.6987 8.3841 8.3847 9.4237 9.4238 9.6004 9.6016 10.5422 10.5476 10.5955 10.5999 10.7417 10.7434 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 0.5452-0.9366 ( 6813 PWs) bands (ev): -20.0670 -20.0668 -20.0612 -20.0609 -17.6899 -17.6848 -17.6758 -17.6748 -17.2997 -17.2972 -17.2583 -17.2565 -17.2543 -17.2504 -17.2472 -17.2447 -7.6674 -7.6660 -7.6491 -7.6484 -6.4505 -6.4444 -6.3955 -6.3935 -5.1953 -5.1876 -5.0845 -5.0811 -5.0057 -5.0037 -4.8644 -4.8616 -2.6181 -2.6176 -2.5411 -2.5383 -2.4723 -2.4687 -2.3936 -2.3901 -1.9621 -1.9605 -1.7362 -1.7242 -1.5346 -1.5233 -1.4793 -1.4730 -1.4718 -1.4662 -1.4538 -1.4481 -0.3474 -0.3384 -0.2569 -0.2541 -0.1778 -0.1708 0.0633 0.0724 0.0783 0.0808 0.5698 0.5707 8.9602 8.9603 9.5259 9.5262 9.7726 9.7738 9.8289 9.8290 10.7845 10.7935 10.9677 10.9704 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 0.5452-0.6233 ( 6818 PWs) bands (ev): -20.1092 -20.1090 -20.0510 -20.0507 -17.7136 -17.7091 -17.5846 -17.5829 -17.2943 -17.2919 -17.2625 -17.2591 -17.2574 -17.2556 -17.2448 -17.2429 -8.0986 -8.0980 -7.3710 -7.3688 -6.7257 -6.7184 -5.9954 -5.9947 -5.2362 -5.2282 -5.1855 -5.1788 -4.9603 -4.9563 -4.9073 -4.9042 -2.6100 -2.6084 -2.5028 -2.5001 -2.4089 -2.4062 -2.2902 -2.2875 -1.9826 -1.9812 -1.7909 -1.7848 -1.6060 -1.5995 -1.5778 -1.5728 -1.4670 -1.4642 -1.4335 -1.4287 -0.2624 -0.2572 -0.2355 -0.2289 -0.1158 -0.1111 0.0510 0.0540 0.2282 0.2298 0.6428 0.6456 8.3296 8.3303 9.4758 9.4761 9.5824 9.5833 10.5345 10.5384 10.5741 10.5765 10.9409 10.9441 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 = 0.0000-0.8179 0.4651 ( 6814 PWs) bands (ev): -20.1083 -20.1083 -20.0511 -20.0511 -17.7136 -17.7136 -17.5901 -17.5901 -17.2913 -17.2913 -17.2622 -17.2622 -17.2517 -17.2517 -17.2401 -17.2401 -8.1149 -8.1149 -7.3741 -7.3741 -6.7361 -6.7361 -5.9258 -5.9258 -5.2276 -5.2276 -5.2181 -5.2181 -4.9422 -4.9422 -4.9018 -4.9018 -2.5998 -2.5998 -2.4797 -2.4797 -2.4012 -2.4012 -2.2576 -2.2576 -1.9983 -1.9983 -1.9820 -1.9820 -1.5963 -1.5963 -1.5584 -1.5584 -1.4560 -1.4560 -1.4208 -1.4208 -0.2664 -0.2664 -0.1830 -0.1830 -0.1211 -0.1211 0.0714 0.0714 0.1888 0.1888 0.7323 0.7323 8.5283 8.5283 9.0461 9.0461 9.5069 9.5069 10.5736 10.5736 10.6319 10.6319 10.7467 10.7467 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 = 0.0000-0.8179 0.7784 ( 6825 PWs) bands (ev): -20.1099 -20.1097 -20.0491 -20.0488 -17.7158 -17.7117 -17.5965 -17.5936 -17.2957 -17.2935 -17.2594 -17.2581 -17.2486 -17.2454 -17.2404 -17.2398 -8.1099 -8.1094 -7.3953 -7.3925 -6.7044 -6.6984 -5.9879 -5.9850 -5.2774 -5.2688 -5.1314 -5.1242 -4.9720 -4.9663 -4.9049 -4.9027 -2.5831 -2.5802 -2.5022 -2.4999 -2.4565 -2.4515 -2.2773 -2.2744 -2.0374 -2.0324 -1.8157 -1.8112 -1.5983 -1.5944 -1.5315 -1.5265 -1.4595 -1.4577 -1.4260 -1.4224 -0.2799 -0.2712 -0.1678 -0.1656 -0.1223 -0.1175 0.0406 0.0443 0.2448 0.2475 0.6490 0.6502 8.3413 8.3420 9.4775 9.4777 9.5943 9.5948 10.5262 10.5279 10.6228 10.6298 10.8140 10.8222 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 = 0.0000-0.8179 1.0917 ( 6830 PWs) bands (ev): -20.1123 -20.1121 -20.0451 -20.0448 -17.7171 -17.7127 -17.6120 -17.6089 -17.3014 -17.2992 -17.2531 -17.2526 -17.2415 -17.2389 -17.2306 -17.2300 -8.1204 -8.1199 -7.4445 -7.4418 -6.6426 -6.6359 -6.0276 -6.0228 -5.2501 -5.2418 -5.1151 -5.1105 -4.9880 -4.9829 -4.9014 -4.8975 -2.6018 -2.5989 -2.4842 -2.4779 -2.4443 -2.4381 -2.2700 -2.2671 -2.0475 -2.0448 -1.8774 -1.8661 -1.5507 -1.5469 -1.5324 -1.5274 -1.5080 -1.4987 -1.4221 -1.4181 -0.2445 -0.2355 -0.1567 -0.1537 -0.1142 -0.1109 0.0763 0.0790 0.2155 0.2231 0.6980 0.6987 8.3866 8.3872 9.4262 9.4264 9.5833 9.5844 10.5423 10.5453 10.6193 10.6242 10.7176 10.7213 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 = 0.0000-0.8179-0.4748 ( 6800 PWs) bands (ev): -20.1131 -20.1131 -20.0431 -20.0431 -17.7158 -17.7158 -17.6207 -17.6207 -17.3027 -17.3027 -17.2511 -17.2511 -17.2373 -17.2373 -17.2210 -17.2210 -8.1360 -8.1360 -7.4707 -7.4707 -6.6192 -6.6192 -5.9984 -5.9984 -5.2084 -5.2084 -5.1613 -5.1613 -4.9442 -4.9442 -4.9145 -4.9145 -2.6092 -2.6092 -2.4762 -2.4762 -2.3864 -2.3864 -2.1809 -2.1809 -2.0942 -2.0942 -2.0278 -2.0278 -1.5869 -1.5869 -1.5534 -1.5534 -1.5079 -1.5079 -1.4071 -1.4071 -0.2002 -0.2002 -0.1565 -0.1565 -0.0330 -0.0330 -0.0147 -0.0147 0.2336 0.2336 0.8113 0.8113 8.6921 8.6921 8.9690 8.9690 9.4046 9.4046 10.4005 10.4005 10.6836 10.6836 10.7233 10.7233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6892 PWs) bands (ev): -20.2387 -20.2387 -20.1569 -20.1569 -17.5159 -17.5159 -17.3410 -17.3410 -17.2652 -17.2652 -17.2629 -17.2629 -17.2197 -17.2197 -17.2120 -17.2119 -8.8988 -8.8988 -8.4149 -8.4149 -5.7797 -5.7797 -5.5712 -5.5712 -5.3952 -5.3868 -5.3821 -5.3738 -5.2761 -5.2710 -5.2540 -5.2490 -2.3547 -2.3547 -2.1940 -2.1938 -2.1753 -2.1753 -2.1211 -2.1209 -2.0217 -2.0215 -1.8018 -1.8017 -1.5657 -1.5652 -1.5457 -1.5452 -1.5221 -1.5218 -1.5165 -1.5159 0.0575 0.0627 0.1122 0.1175 0.4575 0.4624 0.5369 0.5421 0.8153 0.8159 0.8172 0.8174 6.8558 6.8558 7.7779 7.7779 9.9771 9.9772 10.0596 10.0597 10.6328 10.6509 10.6829 10.6960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3133 ( 6861 PWs) bands (ev): -20.2073 -20.2073 -20.1330 -20.1328 -17.5574 -17.5535 -17.3956 -17.3934 -17.2769 -17.2739 -17.2660 -17.2634 -17.2329 -17.2308 -17.2271 -17.2262 -8.7154 -8.7154 -8.2419 -8.2417 -5.9502 -5.9458 -5.6744 -5.6704 -5.3493 -5.3393 -5.3097 -5.3003 -5.2024 -5.1989 -5.1730 -5.1687 -2.3968 -2.3958 -2.2292 -2.2287 -2.1764 -2.1740 -2.0924 -2.0905 -2.0420 -2.0407 -1.8923 -1.8915 -1.6389 -1.6338 -1.5971 -1.5843 -1.5352 -1.5220 -1.4949 -1.4897 0.0102 0.0176 0.0456 0.0520 0.3941 0.3996 0.4497 0.4529 0.6393 0.6416 0.6632 0.6688 7.1512 7.1513 8.0277 8.0281 10.1065 10.1158 10.2370 10.2430 10.6087 10.6168 10.8419 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 = 0.3333-0.0000 0.6266 ( 6831 PWs) bands (ev): -20.1376 -20.1376 -20.0859 -20.0857 -17.6417 -17.6378 -17.5333 -17.5328 -17.2860 -17.2834 -17.2732 -17.2701 -17.2470 -17.2435 -17.2407 -17.2387 -8.2789 -8.2789 -7.8581 -7.8576 -6.2614 -6.2571 -5.9019 -5.8996 -5.2562 -5.2479 -5.1917 -5.1845 -5.0800 -5.0772 -5.0346 -5.0314 -2.5036 -2.5024 -2.3332 -2.3299 -2.2768 -2.2741 -2.1040 -2.0984 -2.0802 -2.0774 -1.9506 -1.9479 -1.7073 -1.7036 -1.6534 -1.6461 -1.5533 -1.5463 -1.4613 -1.4598 -0.0900 -0.0831 -0.0718 -0.0636 0.1107 0.1139 0.2444 0.2523 0.3344 0.3372 0.5415 0.5445 7.9146 7.9147 8.6313 8.6318 10.0049 10.0077 10.2778 10.2803 10.6599 10.6632 10.8311 10.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.9399 ( 6818 PWs) bands (ev): -20.0957 -20.0957 -20.0657 -20.0657 -17.6780 -17.6776 -17.6154 -17.6150 -17.2883 -17.2865 -17.2765 -17.2735 -17.2510 -17.2474 -17.2450 -17.2426 -7.9790 -7.9789 -7.6602 -7.6602 -6.4173 -6.4160 -6.0785 -6.0768 -5.1799 -5.1797 -5.1609 -5.1600 -5.0111 -5.0106 -4.9726 -4.9710 -2.5650 -2.5647 -2.5041 -2.5020 -2.2914 -2.2908 -2.1952 -2.1912 -1.9673 -1.9666 -1.9638 -1.9635 -1.6977 -1.6946 -1.6911 -1.6904 -1.5155 -1.5115 -1.4832 -1.4822 -0.1928 -0.1896 -0.1473 -0.1439 -0.0142 -0.0116 0.0824 0.0835 0.2545 0.2596 0.5311 0.5330 8.6940 8.6944 9.0437 9.0443 9.3939 9.3939 9.9434 9.9445 10.7645 10.7659 10.8759 10.8781 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 0.2726-0.1550 ( 6858 PWs) bands (ev): -20.2071 -20.2071 -20.1329 -20.1327 -17.5601 -17.5561 -17.4016 -17.3993 -17.2771 -17.2735 -17.2625 -17.2598 -17.2306 -17.2283 -17.2245 -17.2234 -8.7177 -8.7176 -8.2438 -8.2436 -5.9524 -5.9481 -5.6737 -5.6697 -5.3492 -5.3395 -5.3052 -5.2962 -5.2067 -5.2013 -5.1660 -5.1604 -2.4025 -2.4018 -2.2217 -2.2209 -2.1821 -2.1798 -2.0959 -2.0938 -2.0502 -2.0491 -1.8933 -1.8921 -1.6296 -1.6241 -1.5980 -1.5853 -1.5344 -1.5224 -1.5007 -1.4962 -0.0048 -0.0018 0.0736 0.0772 0.3715 0.3777 0.4690 0.4768 0.6441 0.6458 0.6723 0.6754 7.1520 7.1521 8.0292 8.0296 10.0892 10.0985 10.2369 10.2433 10.6050 10.6145 10.8368 10.8419 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 0.2726 0.1583 ( 6865 PWs) bands (ev): -20.2071 -20.2070 -20.1323 -20.1321 -17.5628 -17.5584 -17.4120 -17.4095 -17.2816 -17.2772 -17.2601 -17.2572 -17.2235 -17.2229 -17.2156 -17.2152 -8.7228 -8.7227 -8.2502 -8.2501 -5.9462 -5.9422 -5.6750 -5.6745 -5.3302 -5.3204 -5.3177 -5.3082 -5.2045 -5.2019 -5.1674 -5.1632 -2.4052 -2.4034 -2.2548 -2.2510 -2.1750 -2.1741 -2.1314 -2.1285 -2.0136 -2.0133 -1.9024 -1.9009 -1.6125 -1.6093 -1.5755 -1.5707 -1.5576 -1.5532 -1.4760 -1.4757 -0.0126 -0.0098 0.0847 0.0887 0.3656 0.3687 0.4563 0.4624 0.6670 0.6709 0.7094 0.7145 7.1548 7.1549 8.0259 8.0264 10.0758 10.0764 10.2507 10.2510 10.5949 10.6004 10.8300 10.8359 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 0.2726 0.4716 ( 6833 PWs) bands (ev): -20.1560 -20.1560 -20.0962 -20.0959 -17.6264 -17.6220 -17.5098 -17.5089 -17.2875 -17.2840 -17.2651 -17.2623 -17.2362 -17.2334 -17.2298 -17.2285 -8.4106 -8.4103 -7.9711 -7.9706 -6.1762 -6.1720 -5.8442 -5.8425 -5.2790 -5.2705 -5.1978 -5.1909 -5.1074 -5.0998 -5.0778 -5.0716 -2.4576 -2.4556 -2.3365 -2.3326 -2.2337 -2.2281 -2.1798 -2.1743 -2.0931 -2.0883 -1.8923 -1.8911 -1.6748 -1.6668 -1.6335 -1.6274 -1.5085 -1.5048 -1.4881 -1.4843 -0.0804 -0.0780 0.0096 0.0159 0.1733 0.1787 0.3161 0.3240 0.4405 0.4467 0.5539 0.5596 7.6880 7.6881 8.4535 8.4541 10.2585 10.2615 10.4666 10.4696 10.5061 10.5134 10.7230 10.7289 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 0.2726-1.0949 ( 6816 PWs) bands (ev): -20.0960 -20.0959 -20.0646 -20.0644 -17.6819 -17.6793 -17.6214 -17.6203 -17.2896 -17.2872 -17.2728 -17.2694 -17.2480 -17.2436 -17.2432 -17.2403 -7.9785 -7.9779 -7.6652 -7.6641 -6.4138 -6.4107 -6.1139 -6.1115 -5.2030 -5.1954 -5.1181 -5.1142 -5.0261 -5.0217 -4.9713 -4.9681 -2.5305 -2.5284 -2.4687 -2.4649 -2.3981 -2.3957 -2.2941 -2.2907 -1.9740 -1.9682 -1.8266 -1.8246 -1.7224 -1.7151 -1.6432 -1.6419 -1.5017 -1.4982 -1.4511 -1.4469 -0.2067 -0.1997 -0.1378 -0.1349 0.0045 0.0074 0.1252 0.1302 0.2268 0.2338 0.4648 0.4679 8.5426 8.5430 9.0528 9.0531 9.7746 9.7752 10.1858 10.1871 10.6634 10.6679 10.7187 10.7213 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 0.2726-0.7816 ( 6822 PWs) bands (ev): -20.0956 -20.0955 -20.0658 -20.0656 -17.6806 -17.6772 -17.6152 -17.6149 -17.2883 -17.2858 -17.2754 -17.2721 -17.2503 -17.2482 -17.2455 -17.2439 -7.9715 -7.9709 -7.6520 -7.6518 -6.4281 -6.4234 -6.1154 -6.1133 -5.1735 -5.1708 -5.1571 -5.1541 -5.0085 -5.0054 -4.9751 -4.9721 -2.5411 -2.5404 -2.4705 -2.4685 -2.3800 -2.3757 -2.2859 -2.2823 -1.9081 -1.9066 -1.8421 -1.8356 -1.7270 -1.7210 -1.6988 -1.6967 -1.4943 -1.4892 -1.4639 -1.4600 -0.1991 -0.1960 -0.1694 -0.1669 0.0130 0.0183 0.1305 0.1356 0.2138 0.2170 0.4579 0.4616 8.5403 8.5407 9.0608 9.0612 9.7517 9.7530 10.1711 10.1721 10.6695 10.6729 10.7210 10.7234 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 0.2726-0.4683 ( 6840 PWs) bands (ev): -20.1559 -20.1559 -20.0976 -20.0974 -17.6218 -17.6173 -17.4955 -17.4940 -17.2819 -17.2798 -17.2704 -17.2681 -17.2456 -17.2431 -17.2391 -17.2384 -8.3990 -8.3988 -7.9544 -7.9542 -6.1926 -6.1870 -5.8473 -5.8431 -5.2524 -5.2440 -5.2377 -5.2297 -5.0930 -5.0921 -5.0769 -5.0747 -2.4538 -2.4525 -2.3358 -2.3337 -2.2079 -2.2040 -2.1559 -2.1529 -2.0379 -2.0372 -1.9078 -1.9054 -1.7001 -1.6978 -1.6736 -1.6693 -1.5152 -1.5122 -1.4955 -1.4921 -0.0850 -0.0828 -0.0111 -0.0066 0.2238 0.2302 0.2677 0.2738 0.4331 0.4349 0.5097 0.5172 7.6835 7.6835 8.4623 8.4628 10.1464 10.1561 10.3788 10.3871 10.6606 10.6673 10.7039 10.7083 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 0.5452-0.3101 ( 6831 PWs) bands (ev): -20.1368 -20.1368 -20.0857 -20.0854 -17.6485 -17.6447 -17.5430 -17.5426 -17.2829 -17.2797 -17.2670 -17.2641 -17.2434 -17.2398 -17.2369 -17.2350 -8.2877 -8.2876 -7.8646 -7.8641 -6.2664 -6.2623 -5.8975 -5.8950 -5.2421 -5.2340 -5.1849 -5.1777 -5.0797 -5.0763 -5.0294 -5.0259 -2.5150 -2.5141 -2.3462 -2.3433 -2.2729 -2.2708 -2.1124 -2.1102 -2.0887 -2.0857 -1.9687 -1.9663 -1.6894 -1.6848 -1.6477 -1.6396 -1.5574 -1.5505 -1.4637 -1.4628 -0.0959 -0.0906 -0.0492 -0.0421 0.0887 0.0916 0.2377 0.2446 0.3650 0.3674 0.5845 0.5865 7.9142 7.9144 8.6347 8.6352 9.9928 9.9959 10.2963 10.2988 10.6290 10.6328 10.8035 10.8067 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 0.5452 0.0032 ( 6833 PWs) bands (ev): -20.1555 -20.1555 -20.0960 -20.0957 -17.6311 -17.6267 -17.5167 -17.5157 -17.2852 -17.2813 -17.2622 -17.2601 -17.2326 -17.2308 -17.2260 -17.2252 -8.4161 -8.4158 -7.9754 -7.9748 -6.1794 -6.1750 -5.8390 -5.8374 -5.2859 -5.2769 -5.1884 -5.1819 -5.1090 -5.1020 -5.0635 -5.0575 -2.4651 -2.4632 -2.3407 -2.3362 -2.2377 -2.2337 -2.1945 -2.1894 -2.0893 -2.0849 -1.8968 -1.8959 -1.6766 -1.6674 -1.6215 -1.6142 -1.5190 -1.5148 -1.4894 -1.4850 -0.0857 -0.0848 0.0431 0.0487 0.1616 0.1661 0.3382 0.3447 0.4527 0.4582 0.5502 0.5544 7.6905 7.6906 8.4588 8.4594 10.2140 10.2181 10.4345 10.4383 10.5433 10.5516 10.7498 10.7549 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 0.5452 0.3165 ( 6830 PWs) bands (ev): -20.1371 -20.1371 -20.0833 -20.0830 -17.6551 -17.6510 -17.5606 -17.5602 -17.2886 -17.2854 -17.2616 -17.2601 -17.2302 -17.2297 -17.2221 -17.2218 -8.3048 -8.3047 -7.8901 -7.8898 -6.2451 -6.2410 -5.9133 -5.9119 -5.2114 -5.2087 -5.1776 -5.1752 -5.0639 -5.0567 -5.0528 -5.0467 -2.5276 -2.5255 -2.3692 -2.3656 -2.2544 -2.2532 -2.1393 -2.1389 -2.0669 -2.0655 -2.0044 -2.0040 -1.6627 -1.6591 -1.6300 -1.6282 -1.5828 -1.5807 -1.4537 -1.4533 -0.0933 -0.0909 -0.0213 -0.0167 0.1428 0.1469 0.1712 0.1742 0.4238 0.4286 0.6565 0.6591 7.9369 7.9369 8.6293 8.6298 10.0378 10.0381 10.2066 10.2082 10.5868 10.5902 10.7436 10.7445 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 0.5452-1.2499 ( 6814 PWs) bands (ev): -20.0961 -20.0961 -20.0623 -20.0621 -17.6897 -17.6870 -17.6367 -17.6356 -17.2897 -17.2874 -17.2655 -17.2634 -17.2395 -17.2370 -17.2327 -17.2318 -7.9988 -7.9982 -7.6913 -7.6902 -6.3949 -6.3920 -6.1231 -6.1207 -5.1801 -5.1745 -5.0844 -5.0804 -5.0480 -5.0441 -4.9659 -4.9638 -2.5485 -2.5469 -2.4688 -2.4659 -2.3861 -2.3805 -2.2972 -2.2943 -1.9909 -1.9851 -1.8837 -1.8791 -1.6851 -1.6806 -1.6453 -1.6444 -1.5134 -1.5107 -1.4600 -1.4577 -0.1591 -0.1512 -0.1183 -0.1154 -0.0206 -0.0140 0.1344 0.1367 0.2501 0.2553 0.5418 0.5435 8.5736 8.5740 9.0487 9.0490 9.7764 9.7775 10.1651 10.1672 10.5983 10.6001 10.6324 10.6338 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 0.5452-0.9366 ( 6818 PWs) bands (ev): -20.0653 -20.0652 -20.0624 -20.0623 -17.6903 -17.6870 -17.6817 -17.6814 -17.2894 -17.2864 -17.2711 -17.2678 -17.2475 -17.2454 -17.2428 -17.2419 -7.6839 -7.6828 -7.6748 -7.6740 -6.3981 -6.3937 -6.3698 -6.3681 -5.1497 -5.1431 -5.0986 -5.0975 -5.0042 -5.0018 -4.9269 -4.9253 -2.5757 -2.5753 -2.4936 -2.4872 -2.4442 -2.4390 -2.4204 -2.4161 -1.8681 -1.8671 -1.8310 -1.8253 -1.7182 -1.7168 -1.6307 -1.6270 -1.4341 -1.4270 -1.4225 -1.4157 -0.2971 -0.2911 -0.2631 -0.2611 0.0354 0.0392 0.1117 0.1165 0.1320 0.1335 0.4091 0.4100 9.0645 9.0646 9.3322 9.3324 9.8849 9.8855 9.9194 9.9194 10.4937 10.4976 10.5198 10.5231 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 0.5452-0.6233 ( 6815 PWs) bands (ev): -20.0948 -20.0948 -20.0658 -20.0656 -17.6848 -17.6816 -17.6203 -17.6200 -17.2857 -17.2830 -17.2717 -17.2684 -17.2495 -17.2466 -17.2436 -17.2419 -7.9798 -7.9793 -7.6554 -7.6553 -6.4334 -6.4289 -6.1077 -6.1055 -5.1777 -5.1709 -5.1375 -5.1327 -5.0122 -5.0092 -4.9723 -4.9689 -2.5511 -2.5501 -2.4792 -2.4766 -2.3810 -2.3775 -2.2830 -2.2803 -1.9227 -1.9205 -1.8540 -1.8492 -1.7321 -1.7237 -1.6779 -1.6765 -1.4925 -1.4901 -1.4633 -1.4593 -0.2004 -0.1974 -0.1770 -0.1745 0.0065 0.0108 0.1516 0.1557 0.2184 0.2197 0.4876 0.4909 8.5359 8.5363 9.0611 9.0613 9.7587 9.7598 10.1908 10.1916 10.6463 10.6493 10.6927 10.6951 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 = 0.3333-0.8179 0.4651 ( 6818 PWs) bands (ev): -20.0943 -20.0943 -20.0657 -20.0657 -17.6865 -17.6862 -17.6255 -17.6252 -17.2831 -17.2814 -17.2701 -17.2670 -17.2475 -17.2439 -17.2411 -17.2390 -7.9953 -7.9952 -7.6673 -7.6673 -6.4268 -6.4256 -6.0654 -6.0639 -5.1640 -5.1640 -5.1439 -5.1427 -5.0084 -5.0084 -4.9717 -4.9705 -2.5768 -2.5764 -2.5234 -2.5219 -2.2927 -2.2924 -2.1997 -2.1972 -1.9908 -1.9891 -1.9802 -1.9792 -1.6901 -1.6899 -1.6734 -1.6703 -1.5213 -1.5175 -1.4781 -1.4778 -0.1985 -0.1962 -0.1531 -0.1508 -0.0183 -0.0165 0.0912 0.0917 0.2932 0.2966 0.5774 0.5788 8.6803 8.6806 9.0478 9.0482 9.4049 9.4050 9.9622 9.9632 10.7222 10.7245 10.8469 10.8494 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 = 0.3333-0.8179 0.7784 ( 6822 PWs) bands (ev): -20.0949 -20.0949 -20.0646 -20.0644 -17.6885 -17.6858 -17.6287 -17.6277 -17.2855 -17.2829 -17.2685 -17.2656 -17.2450 -17.2413 -17.2398 -17.2375 -7.9913 -7.9907 -7.6701 -7.6691 -6.4225 -6.4191 -6.1000 -6.0979 -5.2049 -5.1971 -5.0942 -5.0911 -5.0311 -5.0273 -4.9624 -4.9595 -2.5427 -2.5411 -2.4859 -2.4827 -2.3992 -2.3970 -2.2957 -2.2929 -1.9779 -1.9724 -1.8473 -1.8453 -1.7205 -1.7128 -1.6300 -1.6272 -1.5113 -1.5070 -1.4467 -1.4421 -0.2010 -0.1949 -0.1390 -0.1368 0.0068 0.0089 0.1474 0.1532 0.2341 0.2407 0.4915 0.4938 8.5424 8.5429 9.0611 9.0613 9.7676 9.7681 10.1893 10.1903 10.6473 10.6523 10.7137 10.7161 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 = 0.3333-0.8179 1.0917 ( 6818 PWs) bands (ev): -20.0958 -20.0958 -20.0623 -20.0621 -17.6919 -17.6891 -17.6389 -17.6380 -17.2883 -17.2860 -17.2645 -17.2628 -17.2382 -17.2363 -17.2313 -17.2307 -8.0032 -8.0027 -7.6928 -7.6917 -6.3984 -6.3950 -6.1168 -6.1146 -5.1870 -5.1810 -5.0798 -5.0760 -5.0417 -5.0407 -4.9607 -4.9591 -2.5514 -2.5501 -2.4746 -2.4716 -2.3879 -2.3821 -2.3023 -2.2996 -1.9836 -1.9788 -1.8914 -1.8866 -1.6911 -1.6857 -1.6415 -1.6397 -1.5078 -1.5051 -1.4664 -1.4649 -0.1540 -0.1463 -0.1148 -0.1130 -0.0083 -0.0022 0.1426 0.1455 0.2466 0.2510 0.5408 0.5417 8.5789 8.5793 9.0552 9.0555 9.7582 9.7593 10.1496 10.1512 10.6066 10.6082 10.6486 10.6506 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 = 0.3333-0.8179-0.4748 ( 6824 PWs) bands (ev): -20.0961 -20.0960 -20.0610 -20.0610 -17.6931 -17.6931 -17.6457 -17.6456 -17.2882 -17.2881 -17.2624 -17.2621 -17.2335 -17.2331 -17.2253 -17.2251 -8.0190 -8.0190 -7.7116 -7.7116 -6.3823 -6.3821 -6.0954 -6.0952 -5.1499 -5.1497 -5.1039 -5.1030 -5.0138 -5.0128 -4.9781 -4.9778 -2.5832 -2.5831 -2.5180 -2.5178 -2.2661 -2.2660 -2.1400 -2.1398 -2.0748 -2.0747 -2.0412 -2.0409 -1.6718 -1.6712 -1.6690 -1.6683 -1.5576 -1.5573 -1.4768 -1.4765 -0.1135 -0.1134 -0.0556 -0.0549 -0.0436 -0.0430 0.0199 0.0201 0.3536 0.3538 0.6543 0.6543 8.7963 8.7963 9.0218 9.0218 9.3562 9.3563 9.8930 9.8932 10.6928 10.6938 10.7182 10.7191 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 3.1722 ev ! total energy = -298.46280210 Ry Harris-Foulkes estimate = -298.46280210 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -238.30046560 Ry hartree contribution = 148.98540350 Ry xc contribution = -76.20424692 Ry ewald contribution = -132.94349308 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file AlPO4.save init_run : 12.78s CPU 32.21s WALL ( 1 calls) electrons : 710.01s CPU 724.72s WALL ( 1 calls) Called by init_run: wfcinit : 7.85s CPU 9.59s WALL ( 1 calls) potinit : 0.63s CPU 3.10s WALL ( 1 calls) Called by electrons: c_bands : 616.98s CPU 627.90s WALL ( 25 calls) sum_band : 78.68s CPU 80.08s WALL ( 25 calls) v_of_rho : 0.62s CPU 2.17s WALL ( 26 calls) v_h : 0.07s CPU 0.24s WALL ( 26 calls) v_xc : 0.55s CPU 1.48s WALL ( 26 calls) newd : 13.39s CPU 13.89s WALL ( 26 calls) mix_rho : 0.76s CPU 2.04s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.06s CPU 1.48s WALL ( 2040 calls) cegterg : 595.92s CPU 606.47s WALL ( 1000 calls) Called by sum_band: sum_band:bec : 8.05s CPU 8.22s WALL ( 1000 calls) addusdens : 6.02s CPU 6.02s WALL ( 25 calls) Called by *egterg: h_psi : 305.68s CPU 310.58s WALL ( 4029 calls) s_psi : 42.51s CPU 42.68s WALL ( 4029 calls) g_psi : 0.62s CPU 0.62s WALL ( 2989 calls) cdiaghg : 149.72s CPU 149.59s WALL ( 3989 calls) cegterg:over : 48.52s CPU 47.99s WALL ( 2989 calls) cegterg:upda : 13.03s CPU 13.98s WALL ( 2989 calls) cegterg:last : 8.07s CPU 8.38s WALL ( 1125 calls) Called by h_psi: h_psi:vloc : 218.94s CPU 221.66s WALL ( 4029 calls) h_psi:vnl : 86.21s CPU 88.13s WALL ( 4029 calls) add_vuspsi : 33.68s CPU 35.10s WALL ( 4029 calls) General routines calbec : 70.19s CPU 70.58s WALL ( 5029 calls) fft : 1.49s CPU 3.24s WALL ( 790 calls) ffts : 0.11s CPU 0.28s WALL ( 204 calls) fftw : 239.94s CPU 242.64s WALL ( 1040604 calls) interpolate : 0.44s CPU 0.69s WALL ( 204 calls) Parallel routines fft_scatter : 153.04s CPU 156.65s WALL ( 1041598 calls) PWSCF : 12m14.54s CPU 13m28.72s WALL This run was terminated on: 8: 3:28 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=