Program PWSCF v.5.1.1 starts on 13Dec2015 at 14: 0:27 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 2573 1125 179 Max 81 47 14 2577 1152 181 Sum 3867 2245 663 123595 54517 8649 bravais-lattice index = 14 lattice parameter (alat) = 15.6832 a.u. unit-cell volume = 1254.3120 (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)= 15.683214 celldm(2)= 0.610938 celldm(3)= 0.612143 celldm(4)= 0.494003 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 0.610938 0.000000 ) a(3) = ( 0.000000 0.302400 0.532234 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.636826 -0.929998 ) b(3) = ( 0.000000 0.000000 1.878871 ) 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 0.3131452), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.6262904), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.9394357), wk = 0.0092593 k( 5) = ( 0.0000000 0.2728044 -0.1549996), wk = 0.0185185 k( 6) = ( 0.0000000 0.2728044 0.1581456), wk = 0.0185185 k( 7) = ( 0.0000000 0.2728044 0.4712908), wk = 0.0185185 k( 8) = ( 0.0000000 0.2728044 -1.0944353), wk = 0.0185185 k( 9) = ( 0.0000000 0.2728044 -0.7812901), wk = 0.0185185 k( 10) = ( 0.0000000 0.2728044 -0.4681449), wk = 0.0185185 k( 11) = ( 0.0000000 0.5456087 -0.3099993), wk = 0.0185185 k( 12) = ( 0.0000000 0.5456087 0.0031459), wk = 0.0185185 k( 13) = ( 0.0000000 0.5456087 0.3162912), wk = 0.0185185 k( 14) = ( 0.0000000 0.5456087 -1.2494350), wk = 0.0185185 k( 15) = ( 0.0000000 0.5456087 -0.9362897), wk = 0.0185185 k( 16) = ( 0.0000000 0.5456087 -0.6231445), wk = 0.0185185 k( 17) = ( 0.0000000 -0.8184131 0.4649989), wk = 0.0092593 k( 18) = ( 0.0000000 -0.8184131 0.7781442), wk = 0.0185185 k( 19) = ( 0.0000000 -0.8184131 1.0912894), wk = 0.0185185 k( 20) = ( 0.0000000 -0.8184131 -0.4744367), wk = 0.0092593 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3131452), wk = 0.0370370 k( 23) = ( 0.3333333 -0.0000000 0.6262904), wk = 0.0370370 k( 24) = ( 0.3333333 -0.0000000 -0.9394357), wk = 0.0185185 k( 25) = ( 0.3333333 0.2728044 -0.1549996), wk = 0.0370370 k( 26) = ( 0.3333333 0.2728044 0.1581456), wk = 0.0370370 k( 27) = ( 0.3333333 0.2728044 0.4712908), wk = 0.0370370 k( 28) = ( 0.3333333 0.2728044 -1.0944353), wk = 0.0370370 k( 29) = ( 0.3333333 0.2728044 -0.7812901), wk = 0.0370370 k( 30) = ( 0.3333333 0.2728044 -0.4681449), wk = 0.0370370 k( 31) = ( 0.3333333 0.5456087 -0.3099993), wk = 0.0370370 k( 32) = ( 0.3333333 0.5456087 0.0031459), wk = 0.0370370 k( 33) = ( 0.3333333 0.5456087 0.3162912), wk = 0.0370370 k( 34) = ( 0.3333333 0.5456087 -1.2494350), wk = 0.0370370 k( 35) = ( 0.3333333 0.5456087 -0.9362897), wk = 0.0370370 k( 36) = ( 0.3333333 0.5456087 -0.6231445), wk = 0.0370370 k( 37) = ( 0.3333333 -0.8184131 0.4649989), wk = 0.0185185 k( 38) = ( 0.3333333 -0.8184131 0.7781442), wk = 0.0370370 k( 39) = ( 0.3333333 -0.8184131 1.0912894), wk = 0.0370370 k( 40) = ( 0.3333333 -0.8184131 -0.4744367), 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: 123595 G-vectors FFT dimensions: ( 90, 60, 60) Smooth grid: 54517 G-vectors FFT dimensions: ( 72, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 300, 76) NL pseudopotentials 0.57 Mb ( 150, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2577) G-vector shells 0.02 Mb ( 2488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 300, 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 60.5 secs per-process dynamical memory: 72.7 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 101.1 secs total energy = -298.11241276 Ry Harris-Foulkes estimate = -299.48877323 Ry estimated scf accuracy < 3.41870664 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 119.4 secs total energy = -297.74982704 Ry Harris-Foulkes estimate = -298.29265664 Ry estimated scf accuracy < 0.90485043 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 162.5 secs total energy = -298.40622640 Ry Harris-Foulkes estimate = -298.75429258 Ry estimated scf accuracy < 0.94366685 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 180.1 secs total energy = -298.17794681 Ry Harris-Foulkes estimate = -298.43809418 Ry estimated scf accuracy < 0.34163092 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 4.0 total cpu time spent up to now is 220.0 secs total energy = -298.49848437 Ry Harris-Foulkes estimate = -299.02230896 Ry estimated scf accuracy < 1.69684115 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 1.2 total cpu time spent up to now is 238.0 secs total energy = -298.02202922 Ry Harris-Foulkes estimate = -298.52983768 Ry estimated scf accuracy < 0.79119945 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 4.0 total cpu time spent up to now is 279.5 secs total energy = -298.27971514 Ry Harris-Foulkes estimate = -298.66196964 Ry estimated scf accuracy < 0.60755351 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 4.0 total cpu time spent up to now is 313.9 secs total energy = -298.48056995 Ry Harris-Foulkes estimate = -298.48166039 Ry estimated scf accuracy < 0.05292645 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.27E-05, avg # of iterations = 3.0 total cpu time spent up to now is 335.6 secs total energy = -298.47887992 Ry Harris-Foulkes estimate = -298.48374541 Ry estimated scf accuracy < 0.05382518 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 353.2 secs total energy = -298.45225485 Ry Harris-Foulkes estimate = -298.47905041 Ry estimated scf accuracy < 0.04391291 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 4.5 total cpu time spent up to now is 383.7 secs total energy = -298.46481838 Ry Harris-Foulkes estimate = -298.46659824 Ry estimated scf accuracy < 0.00320140 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 5.2 total cpu time spent up to now is 420.7 secs total energy = -298.46655324 Ry Harris-Foulkes estimate = -298.46638725 Ry estimated scf accuracy < 0.00033100 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 3.6 total cpu time spent up to now is 457.6 secs total energy = -298.46690700 Ry Harris-Foulkes estimate = -298.46678054 Ry estimated scf accuracy < 0.00120173 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 475.2 secs total energy = -298.46669089 Ry Harris-Foulkes estimate = -298.46690946 Ry estimated scf accuracy < 0.00148214 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 492.8 secs total energy = -298.46737193 Ry Harris-Foulkes estimate = -298.46670569 Ry estimated scf accuracy < 0.00116192 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 527.0 secs total energy = -298.46550623 Ry Harris-Foulkes estimate = -298.46762385 Ry estimated scf accuracy < 0.00385282 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 569.1 secs total energy = -298.46640910 Ry Harris-Foulkes estimate = -298.46648411 Ry estimated scf accuracy < 0.00027445 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 589.5 secs total energy = -298.46632069 Ry Harris-Foulkes estimate = -298.46643906 Ry estimated scf accuracy < 0.00019332 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.1 total cpu time spent up to now is 618.1 secs total energy = -298.46638756 Ry Harris-Foulkes estimate = -298.46639004 Ry estimated scf accuracy < 0.00001929 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.4 total cpu time spent up to now is 641.1 secs total energy = -298.46638532 Ry Harris-Foulkes estimate = -298.46639401 Ry estimated scf accuracy < 0.00002296 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 661.4 secs total energy = -298.46638473 Ry Harris-Foulkes estimate = -298.46638695 Ry estimated scf accuracy < 0.00000733 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.1 total cpu time spent up to now is 686.7 secs total energy = -298.46638577 Ry Harris-Foulkes estimate = -298.46638621 Ry estimated scf accuracy < 0.00000127 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 4.0 total cpu time spent up to now is 720.1 secs total energy = -298.46638612 Ry Harris-Foulkes estimate = -298.46638637 Ry estimated scf accuracy < 0.00000081 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 737.7 secs total energy = -298.46638606 Ry Harris-Foulkes estimate = -298.46638615 Ry estimated scf accuracy < 0.00000033 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 765.4 secs total energy = -298.46638613 Ry Harris-Foulkes estimate = -298.46638613 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.76E-11, avg # of iterations = 1.2 total cpu time spent up to now is 783.3 secs total energy = -298.46638612 Ry Harris-Foulkes estimate = -298.46638613 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 805.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6815 PWs) bands (ev): -20.2456 -20.2456 -20.0782 -20.0782 -17.6018 -17.6018 -17.2433 -17.2433 -17.2379 -17.2379 -17.2275 -17.2275 -17.2212 -17.2212 -17.2074 -17.2074 -9.1277 -9.1277 -8.1367 -8.1367 -5.9312 -5.9312 -5.4921 -5.4921 -5.4448 -5.4448 -5.4265 -5.4265 -5.2118 -5.2118 -5.1684 -5.1684 -2.6068 -2.6068 -2.2307 -2.2307 -2.2187 -2.2187 -2.0559 -2.0559 -1.9033 -1.9033 -1.5797 -1.5797 -1.5381 -1.5381 -1.5280 -1.5280 -1.5076 -1.5076 -1.4953 -1.4953 -0.1598 -0.1598 -0.1018 -0.1018 0.6747 0.6747 0.7423 0.7423 0.8089 0.8089 0.8233 0.8233 6.5058 6.5058 8.9029 8.9029 9.1585 9.1585 9.8746 9.8746 10.3692 10.3692 10.3974 10.3974 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 0.3131 ( 6830 PWs) bands (ev): -20.2103 -20.2102 -20.0580 -20.0577 -17.6334 -17.6291 -17.2975 -17.2954 -17.2487 -17.2460 -17.2444 -17.2415 -17.2325 -17.2290 -17.2263 -17.2232 -8.9327 -8.9326 -7.9529 -7.9524 -6.1471 -6.1420 -5.5270 -5.5233 -5.4570 -5.4480 -5.3587 -5.3500 -5.1298 -5.1275 -5.0955 -5.0910 -2.6123 -2.6115 -2.2747 -2.2740 -2.2160 -2.2146 -2.0068 -2.0038 -1.9281 -1.9274 -1.7599 -1.7584 -1.6479 -1.6434 -1.5178 -1.5060 -1.4953 -1.4900 -1.4395 -1.4333 -0.2324 -0.2296 -0.1568 -0.1558 0.5432 0.5541 0.6108 0.6136 0.6604 0.6734 0.7000 0.7034 6.8241 6.8242 9.0590 9.0600 9.4221 9.4227 10.0123 10.0236 10.4200 10.4301 10.6532 10.6591 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 0.6263 ( 6831 PWs) bands (ev): -20.1286 -20.1285 -20.0226 -20.0222 -17.6884 -17.6832 -17.4776 -17.4749 -17.2628 -17.2582 -17.2526 -17.2499 -17.2393 -17.2371 -17.2327 -17.2298 -8.4561 -8.4560 -7.5452 -7.5433 -6.5488 -6.5424 -5.7584 -5.7577 -5.3434 -5.3339 -5.2385 -5.2296 -4.9988 -4.9973 -4.9693 -4.9653 -2.6111 -2.6089 -2.3589 -2.3575 -2.2156 -2.2119 -2.1407 -2.1365 -2.1016 -2.0994 -1.8269 -1.8245 -1.7393 -1.7365 -1.5172 -1.5091 -1.4654 -1.4597 -1.3892 -1.3834 -0.3079 -0.3036 -0.2329 -0.2314 0.1552 0.1593 0.2734 0.2772 0.3169 0.3244 0.6992 0.7000 7.6551 7.6555 9.3432 9.3439 9.8780 9.8797 10.1329 10.1342 10.5782 10.5903 10.8658 10.8722 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 0.0000-0.9394 ( 6786 PWs) bands (ev): -20.0753 -20.0753 -20.0139 -20.0139 -17.6964 -17.6964 -17.5876 -17.5876 -17.2652 -17.2652 -17.2547 -17.2547 -17.2411 -17.2411 -17.2344 -17.2344 -8.1040 -8.1040 -7.3947 -7.3947 -6.6937 -6.6937 -5.9656 -5.9656 -5.2297 -5.2297 -5.2208 -5.2208 -4.9325 -4.9325 -4.9119 -4.9119 -2.5823 -2.5823 -2.4402 -2.4402 -2.3901 -2.3901 -2.2454 -2.2454 -1.9699 -1.9699 -1.9666 -1.9666 -1.6015 -1.6015 -1.5162 -1.5162 -1.4570 -1.4570 -1.4274 -1.4274 -0.2845 -0.2845 -0.1895 -0.1895 -0.1117 -0.1117 0.0446 0.0446 0.1666 0.1666 0.7013 0.7013 8.5657 8.5657 9.0551 9.0551 9.5090 9.5090 10.5673 10.5673 10.6639 10.6639 10.7628 10.7628 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 0.2728-0.1550 ( 6824 PWs) bands (ev): -20.2101 -20.2100 -20.0582 -20.0579 -17.6343 -17.6300 -17.3004 -17.2987 -17.2508 -17.2467 -17.2405 -17.2390 -17.2318 -17.2296 -17.2231 -17.2212 -8.9354 -8.9354 -7.9553 -7.9549 -6.1518 -6.1469 -5.5336 -5.5266 -5.4418 -5.4321 -5.3657 -5.3576 -5.1256 -5.1235 -5.0922 -5.0879 -2.6166 -2.6161 -2.2764 -2.2752 -2.2136 -2.2122 -2.0174 -2.0145 -1.9328 -1.9320 -1.7473 -1.7454 -1.6449 -1.6411 -1.5291 -1.5197 -1.4801 -1.4747 -1.4467 -1.4446 -0.2515 -0.2493 -0.1241 -0.1235 0.5303 0.5395 0.6184 0.6195 0.6494 0.6589 0.7317 0.7365 6.8247 6.8248 9.0572 9.0582 9.4253 9.4261 9.9901 10.0023 10.4395 10.4518 10.6191 10.6231 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 0.2728 0.1581 ( 6830 PWs) bands (ev): -20.2105 -20.2105 -20.0573 -20.0570 -17.6353 -17.6309 -17.3101 -17.3090 -17.2550 -17.2508 -17.2413 -17.2407 -17.2256 -17.2248 -17.2111 -17.2109 -8.9405 -8.9405 -7.9649 -7.9645 -6.1390 -6.1334 -5.5429 -5.5328 -5.4176 -5.4072 -5.3774 -5.3741 -5.1424 -5.1420 -5.0784 -5.0735 -2.6092 -2.6078 -2.3018 -2.2989 -2.2193 -2.2191 -2.0531 -2.0507 -1.8812 -1.8808 -1.7612 -1.7599 -1.6279 -1.6261 -1.5314 -1.5215 -1.5043 -1.4977 -1.4232 -1.4206 -0.2230 -0.2206 -0.1443 -0.1417 0.5460 0.5519 0.5729 0.5789 0.6639 0.6674 0.7816 0.7869 6.8301 6.8302 9.0531 9.0545 9.3939 9.3942 10.0230 10.0305 10.4211 10.4235 10.6319 10.6329 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 0.2728 0.4713 ( 6840 PWs) bands (ev): -20.1517 -20.1517 -20.0288 -20.0284 -17.6795 -17.6741 -17.4337 -17.4310 -17.2644 -17.2593 -17.2505 -17.2472 -17.2344 -17.2313 -17.2236 -17.2208 -8.6025 -8.6022 -7.6717 -7.6701 -6.4311 -6.4244 -5.7012 -5.6954 -5.3709 -5.3615 -5.2469 -5.2394 -5.0296 -5.0273 -5.0040 -4.9989 -2.6020 -2.5995 -2.3786 -2.3753 -2.2009 -2.1986 -2.1457 -2.1440 -2.0299 -2.0274 -1.8454 -1.8406 -1.6465 -1.6434 -1.5160 -1.5110 -1.4618 -1.4587 -1.4188 -1.4164 -0.2708 -0.2682 -0.2060 -0.2016 0.2163 0.2214 0.3478 0.3539 0.5013 0.5045 0.6796 0.6823 7.4093 7.4096 9.2551 9.2559 9.8819 9.8827 10.2334 10.2387 10.4715 10.4803 10.8977 10.9030 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 0.2728-1.0944 ( 6816 PWs) bands (ev): -20.0768 -20.0766 -20.0122 -20.0118 -17.7026 -17.6984 -17.5851 -17.5817 -17.2666 -17.2617 -17.2596 -17.2541 -17.2433 -17.2395 -17.2346 -17.2309 -8.1048 -8.1043 -7.4161 -7.4132 -6.6683 -6.6625 -6.0187 -6.0147 -5.2625 -5.2537 -5.1476 -5.1399 -4.9688 -4.9634 -4.9067 -4.9042 -2.5680 -2.5641 -2.4888 -2.4858 -2.4228 -2.4177 -2.2706 -2.2674 -2.0257 -2.0201 -1.7817 -1.7776 -1.5932 -1.5915 -1.5088 -1.5038 -1.4542 -1.4518 -1.4165 -1.4131 -0.3172 -0.3087 -0.1705 -0.1686 -0.1169 -0.1158 0.0260 0.0301 0.2251 0.2290 0.6294 0.6311 8.3602 8.3609 9.4729 9.4733 9.6400 9.6401 10.5411 10.5439 10.6363 10.6444 10.8151 10.8200 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 0.2728-0.7813 ( 6816 PWs) bands (ev): -20.0751 -20.0749 -20.0144 -20.0141 -17.7000 -17.6953 -17.5844 -17.5823 -17.2633 -17.2613 -17.2563 -17.2533 -17.2465 -17.2427 -17.2377 -17.2354 -8.0979 -8.0973 -7.3881 -7.3858 -6.6995 -6.6920 -6.0208 -6.0204 -5.2161 -5.2097 -5.2010 -5.1957 -4.9575 -4.9540 -4.9044 -4.9013 -2.5888 -2.5870 -2.4987 -2.4954 -2.3800 -2.3771 -2.2944 -2.2918 -1.9674 -1.9664 -1.7568 -1.7476 -1.6068 -1.6044 -1.5503 -1.5375 -1.4641 -1.4597 -1.4321 -1.4246 -0.2783 -0.2733 -0.2407 -0.2371 -0.1108 -0.1065 0.0291 0.0322 0.2245 0.2263 0.6270 0.6301 8.3490 8.3497 9.4792 9.4800 9.6130 9.6133 10.5499 10.5528 10.6031 10.6044 10.9121 10.9172 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 0.2728-0.4681 ( 6818 PWs) bands (ev): -20.1504 -20.1503 -20.0311 -20.0307 -17.6767 -17.6710 -17.4268 -17.4249 -17.2567 -17.2520 -17.2486 -17.2449 -17.2436 -17.2399 -17.2336 -17.2321 -8.5909 -8.5907 -7.6421 -7.6409 -6.4647 -6.4577 -5.7094 -5.7062 -5.3324 -5.3259 -5.2843 -5.2781 -5.0166 -5.0122 -5.0083 -5.0053 -2.6168 -2.6164 -2.3835 -2.3812 -2.1352 -2.1331 -2.0948 -2.0921 -2.0658 -2.0644 -1.8371 -1.8357 -1.6289 -1.6236 -1.5829 -1.5785 -1.4843 -1.4809 -1.4048 -1.4010 -0.3301 -0.3279 -0.1690 -0.1672 0.2434 0.2486 0.2928 0.2992 0.5022 0.5035 0.6573 0.6640 7.3978 7.3981 9.2640 9.2647 9.9152 9.9166 10.0410 10.0502 10.7393 10.7527 10.8197 10.8260 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 0.5456-0.3100 ( 6837 PWs) bands (ev): -20.1277 -20.1276 -20.0233 -20.0229 -17.6913 -17.6863 -17.4785 -17.4759 -17.2616 -17.2551 -17.2503 -17.2460 -17.2418 -17.2405 -17.2294 -17.2275 -8.4673 -8.4672 -7.5511 -7.5493 -6.5644 -6.5585 -5.7458 -5.7448 -5.3275 -5.3183 -5.2456 -5.2369 -4.9951 -4.9938 -4.9583 -4.9543 -2.6226 -2.6212 -2.3625 -2.3596 -2.2430 -2.2394 -2.1387 -2.1351 -2.0987 -2.0970 -1.8562 -1.8540 -1.6976 -1.6946 -1.5341 -1.5279 -1.4511 -1.4466 -1.3820 -1.3782 -0.3037 -0.3001 -0.2109 -0.2092 0.1349 0.1395 0.3013 0.3033 0.3183 0.3232 0.7318 0.7332 7.6523 7.6528 9.3497 9.3503 9.8526 9.8550 10.1205 10.1213 10.6196 10.6314 10.8652 10.8684 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 0.5456 0.0031 ( 6842 PWs) bands (ev): -20.1512 -20.1512 -20.0291 -20.0287 -17.6814 -17.6760 -17.4349 -17.4324 -17.2639 -17.2585 -17.2466 -17.2447 -17.2352 -17.2341 -17.2213 -17.2193 -8.6093 -8.6090 -7.6759 -7.6744 -6.4409 -6.4343 -5.6859 -5.6817 -5.3897 -5.3806 -5.2350 -5.2281 -5.0200 -5.0182 -4.9980 -4.9930 -2.6084 -2.6064 -2.3927 -2.3889 -2.1943 -2.1905 -2.1544 -2.1518 -2.0267 -2.0248 -1.8516 -1.8464 -1.6235 -1.6203 -1.5206 -1.5125 -1.4838 -1.4833 -1.4160 -1.4111 -0.2807 -0.2783 -0.1587 -0.1549 0.2077 0.2126 0.3576 0.3631 0.5113 0.5139 0.6846 0.6854 7.4104 7.4107 9.2561 9.2570 9.8745 9.8749 10.2153 10.2199 10.4995 10.5118 10.8548 10.8638 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 0.5456 0.3163 ( 6852 PWs) bands (ev): -20.1302 -20.1301 -20.0193 -20.0189 -17.6965 -17.6915 -17.4838 -17.4817 -17.2696 -17.2652 -17.2485 -17.2471 -17.2326 -17.2319 -17.2173 -17.2172 -8.4846 -8.4846 -7.6005 -7.5988 -6.5097 -6.5026 -5.7712 -5.7654 -5.2939 -5.2885 -5.2386 -5.2360 -4.9966 -4.9958 -4.9628 -4.9584 -2.6140 -2.6103 -2.3900 -2.3826 -2.2328 -2.2312 -2.1763 -2.1757 -2.0738 -2.0709 -1.8929 -1.8922 -1.6539 -1.6524 -1.5286 -1.5243 -1.4998 -1.4964 -1.3612 -1.3595 -0.2833 -0.2801 -0.1905 -0.1861 0.1809 0.1841 0.2591 0.2602 0.3493 0.3546 0.7884 0.7902 7.6836 7.6839 9.2968 9.2974 9.8312 9.8321 10.2515 10.2572 10.4436 10.4517 10.6722 10.6849 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 0.5456-1.2494 ( 6826 PWs) bands (ev): -20.0791 -20.0789 -20.0087 -20.0083 -17.7110 -17.7072 -17.5836 -17.5807 -17.2699 -17.2675 -17.2546 -17.2522 -17.2401 -17.2374 -17.2272 -17.2247 -8.1286 -8.1282 -7.4617 -7.4589 -6.6324 -6.6264 -6.0214 -6.0161 -5.2428 -5.2341 -5.1259 -5.1205 -4.9854 -4.9794 -4.8967 -4.8920 -2.5897 -2.5863 -2.4755 -2.4688 -2.4219 -2.4166 -2.2620 -2.2591 -2.0437 -2.0400 -1.8500 -1.8401 -1.5469 -1.5449 -1.5123 -1.5058 -1.4939 -1.4935 -1.3890 -1.3881 -0.2660 -0.2573 -0.1594 -0.1578 -0.1254 -0.1206 0.0660 0.0696 0.2138 0.2213 0.6820 0.6832 8.3979 8.3985 9.4367 9.4368 9.6153 9.6164 10.5393 10.5466 10.6216 10.6249 10.7644 10.7668 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 0.5456-0.9363 ( 6807 PWs) bands (ev): -20.0320 -20.0318 -20.0249 -20.0247 -17.6802 -17.6762 -17.6674 -17.6649 -17.2645 -17.2637 -17.2577 -17.2550 -17.2492 -17.2455 -17.2362 -17.2336 -7.6794 -7.6781 -7.6604 -7.6595 -6.4448 -6.4390 -6.3966 -6.3936 -5.1957 -5.1880 -5.0741 -5.0703 -5.0076 -5.0057 -4.8559 -4.8527 -2.6112 -2.6106 -2.5250 -2.5224 -2.4692 -2.4660 -2.3835 -2.3802 -1.9510 -1.9495 -1.7113 -1.6992 -1.5228 -1.5122 -1.4663 -1.4620 -1.4574 -1.4514 -1.4351 -1.4314 -0.3475 -0.3383 -0.2754 -0.2725 -0.1768 -0.1693 0.0546 0.0635 0.0737 0.0756 0.5669 0.5680 8.9757 8.9759 9.5383 9.5386 9.7865 9.7876 9.8571 9.8572 10.8021 10.8113 10.9797 10.9872 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 0.5456-0.6231 ( 6808 PWs) bands (ev): -20.0741 -20.0739 -20.0153 -20.0150 -17.7028 -17.6982 -17.5834 -17.5815 -17.2617 -17.2564 -17.2558 -17.2516 -17.2488 -17.2468 -17.2356 -17.2343 -8.1095 -8.1089 -7.3829 -7.3807 -6.7238 -6.7166 -6.0009 -6.0001 -5.2343 -5.2263 -5.1759 -5.1690 -4.9600 -4.9560 -4.8973 -4.8943 -2.5997 -2.5980 -2.4930 -2.4905 -2.4060 -2.4032 -2.2835 -2.2808 -1.9721 -1.9709 -1.7760 -1.7700 -1.5939 -1.5870 -1.5516 -1.5474 -1.4473 -1.4433 -1.4216 -1.4159 -0.2734 -0.2681 -0.2372 -0.2322 -0.1315 -0.1273 0.0537 0.0566 0.2305 0.2320 0.6453 0.6482 8.3411 8.3418 9.4895 9.4899 9.6063 9.6074 10.5464 10.5502 10.5996 10.6021 10.9397 10.9439 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 = 0.0000-0.8184 0.4650 ( 6806 PWs) bands (ev): -20.0732 -20.0732 -20.0157 -20.0157 -17.7022 -17.7022 -17.5857 -17.5857 -17.2601 -17.2601 -17.2538 -17.2538 -17.2446 -17.2446 -17.2314 -17.2314 -8.1267 -8.1267 -7.3860 -7.3860 -6.7372 -6.7372 -5.9307 -5.9307 -5.2241 -5.2241 -5.2137 -5.2137 -4.9286 -4.9286 -4.9008 -4.9008 -2.5923 -2.5923 -2.4751 -2.4751 -2.3890 -2.3890 -2.2498 -2.2498 -1.9911 -1.9911 -1.9661 -1.9661 -1.5749 -1.5749 -1.5358 -1.5358 -1.4394 -1.4394 -1.4044 -1.4044 -0.2735 -0.2735 -0.1928 -0.1928 -0.1314 -0.1314 0.0724 0.0724 0.1920 0.1920 0.7345 0.7345 8.5386 8.5386 9.0646 9.0646 9.5247 9.5247 10.5844 10.5844 10.6464 10.6464 10.7622 10.7622 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 = 0.0000-0.8184 0.7781 ( 6821 PWs) bands (ev): -20.0753 -20.0752 -20.0135 -20.0131 -17.7069 -17.7026 -17.5837 -17.5806 -17.2639 -17.2591 -17.2554 -17.2518 -17.2460 -17.2439 -17.2318 -17.2300 -8.1225 -8.1219 -7.4081 -7.4054 -6.7055 -6.6994 -5.9850 -5.9821 -5.2809 -5.2723 -5.1248 -5.1178 -4.9641 -4.9586 -4.8979 -4.8957 -2.5781 -2.5752 -2.4921 -2.4900 -2.4491 -2.4442 -2.2653 -2.2623 -2.0177 -2.0133 -1.8029 -1.7988 -1.5750 -1.5707 -1.5222 -1.5188 -1.4438 -1.4414 -1.4082 -1.4058 -0.2846 -0.2764 -0.1762 -0.1750 -0.1221 -0.1185 0.0414 0.0447 0.2351 0.2377 0.6473 0.6485 8.3543 8.3550 9.4922 9.4924 9.6102 9.6108 10.5419 10.5434 10.6460 10.6532 10.8324 10.8397 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 = 0.0000-0.8184 1.0913 ( 6828 PWs) bands (ev): -20.0786 -20.0785 -20.0090 -20.0087 -17.7125 -17.7085 -17.5832 -17.5805 -17.2694 -17.2665 -17.2524 -17.2515 -17.2409 -17.2392 -17.2264 -17.2243 -8.1347 -8.1342 -7.4588 -7.4561 -6.6458 -6.6392 -6.0081 -6.0033 -5.2591 -5.2508 -5.1138 -5.1096 -4.9784 -4.9729 -4.8940 -4.8894 -2.5901 -2.5874 -2.4838 -2.4774 -2.4296 -2.4243 -2.2582 -2.2552 -2.0344 -2.0317 -1.8565 -1.8455 -1.5386 -1.5299 -1.5168 -1.5079 -1.4974 -1.4889 -1.4037 -1.4000 -0.2399 -0.2313 -0.1631 -0.1605 -0.1162 -0.1121 0.0610 0.0643 0.2143 0.2214 0.6821 0.6828 8.4004 8.4010 9.4403 9.4406 9.5972 9.5983 10.5640 10.5679 10.6294 10.6328 10.7399 10.7449 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 = 0.0000-0.8184-0.4744 ( 6796 PWs) bands (ev): -20.0799 -20.0799 -20.0068 -20.0068 -17.7137 -17.7137 -17.5847 -17.5847 -17.2708 -17.2708 -17.2517 -17.2517 -17.2357 -17.2357 -17.2204 -17.2204 -8.1510 -8.1510 -7.4858 -7.4858 -6.6231 -6.6231 -5.9706 -5.9706 -5.2153 -5.2153 -5.1664 -5.1664 -4.9241 -4.9241 -4.9170 -4.9170 -2.5980 -2.5980 -2.4564 -2.4564 -2.3880 -2.3880 -2.1785 -2.1785 -2.0762 -2.0762 -2.0156 -2.0156 -1.5677 -1.5677 -1.5265 -1.5265 -1.5042 -1.5042 -1.3852 -1.3852 -0.2076 -0.2076 -0.1554 -0.1554 -0.0412 -0.0412 -0.0081 -0.0081 0.2172 0.2172 0.7933 0.7933 8.7119 8.7119 8.9757 8.9757 9.4179 9.4179 10.3931 10.3931 10.7025 10.7025 10.7349 10.7349 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 ( 6884 PWs) bands (ev): -20.2069 -20.2069 -20.1235 -20.1235 -17.5094 -17.5094 -17.3280 -17.3280 -17.2374 -17.2374 -17.2316 -17.2316 -17.2190 -17.2190 -17.2115 -17.2115 -8.9134 -8.9134 -8.4278 -8.4278 -5.7832 -5.7832 -5.5731 -5.5731 -5.3895 -5.3887 -5.3667 -5.3659 -5.2727 -5.2720 -5.2375 -5.2368 -2.3501 -2.3501 -2.1853 -2.1852 -2.1597 -2.1597 -2.1165 -2.1164 -2.0080 -2.0078 -1.7931 -1.7930 -1.5502 -1.5484 -1.5318 -1.5313 -1.5183 -1.5166 -1.5105 -1.5101 0.0635 0.0645 0.1070 0.1082 0.4731 0.4753 0.5240 0.5264 0.8207 0.8210 0.8231 0.8232 6.8645 6.8645 7.7890 7.7890 9.9851 9.9852 10.0749 10.0751 10.6347 10.6417 10.6641 10.6727 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 0.3131 ( 6851 PWs) bands (ev): -20.1748 -20.1747 -20.0989 -20.0987 -17.5515 -17.5476 -17.3872 -17.3850 -17.2453 -17.2425 -17.2387 -17.2376 -17.2309 -17.2281 -17.2247 -17.2229 -8.7287 -8.7287 -8.2533 -8.2532 -5.9517 -5.9473 -5.6732 -5.6694 -5.3469 -5.3372 -5.3007 -5.2919 -5.1981 -5.1932 -5.1661 -5.1611 -2.3918 -2.3910 -2.2124 -2.2119 -2.1737 -2.1712 -2.0801 -2.0783 -2.0358 -2.0345 -1.8799 -1.8792 -1.6301 -1.6253 -1.5836 -1.5700 -1.5266 -1.5129 -1.4829 -1.4781 0.0076 0.0106 0.0447 0.0452 0.3924 0.3993 0.4457 0.4524 0.6442 0.6463 0.6697 0.6744 7.1606 7.1607 8.0392 8.0397 10.1220 10.1310 10.2558 10.2617 10.5989 10.6075 10.8443 10.8504 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 0.6263 ( 6825 PWs) bands (ev): -20.1033 -20.1033 -20.0504 -20.0501 -17.6369 -17.6330 -17.5313 -17.5309 -17.2569 -17.2527 -17.2504 -17.2484 -17.2391 -17.2369 -17.2340 -17.2326 -8.2890 -8.2889 -7.8664 -7.8659 -6.2611 -6.2567 -5.9034 -5.9011 -5.2516 -5.2433 -5.1840 -5.1769 -5.0711 -5.0669 -5.0362 -5.0324 -2.4976 -2.4963 -2.3250 -2.3223 -2.2586 -2.2564 -2.0883 -2.0830 -2.0745 -2.0721 -1.9449 -1.9418 -1.6980 -1.6938 -1.6389 -1.6320 -1.5445 -1.5374 -1.4531 -1.4517 -0.1037 -0.0962 -0.0783 -0.0696 0.1077 0.1111 0.2320 0.2398 0.3441 0.3464 0.5544 0.5570 7.9264 7.9265 8.6441 8.6446 10.0225 10.0253 10.2800 10.2825 10.6772 10.6806 10.8540 10.8573 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 = 0.3333-0.0000-0.9394 ( 6818 PWs) bands (ev): -20.0603 -20.0602 -20.0296 -20.0296 -17.6720 -17.6714 -17.6180 -17.6174 -17.2585 -17.2584 -17.2538 -17.2523 -17.2418 -17.2396 -17.2373 -17.2366 -7.9863 -7.9862 -7.6674 -7.6673 -6.4140 -6.4126 -6.0854 -6.0836 -5.1687 -5.1682 -5.1591 -5.1585 -4.9969 -4.9965 -4.9796 -4.9782 -2.5571 -2.5567 -2.4947 -2.4926 -2.2726 -2.2720 -2.1776 -2.1738 -1.9626 -1.9608 -1.9576 -1.9567 -1.6912 -1.6869 -1.6740 -1.6735 -1.5119 -1.5077 -1.4794 -1.4783 -0.2025 -0.1993 -0.1486 -0.1450 -0.0281 -0.0249 0.0699 0.0699 0.2643 0.2685 0.5447 0.5465 8.7090 8.7092 9.0593 9.0598 9.4065 9.4066 9.9544 9.9558 10.7731 10.7749 10.8903 10.8931 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 0.2728-0.1550 ( 6853 PWs) bands (ev): -20.1747 -20.1746 -20.0989 -20.0987 -17.5526 -17.5487 -17.3890 -17.3868 -17.2460 -17.2421 -17.2393 -17.2370 -17.2286 -17.2269 -17.2224 -17.2218 -8.7315 -8.7315 -8.2561 -8.2559 -5.9557 -5.9513 -5.6756 -5.6713 -5.3404 -5.3306 -5.3025 -5.2938 -5.1944 -5.1894 -5.1622 -5.1570 -2.3967 -2.3962 -2.2127 -2.2117 -2.1713 -2.1690 -2.0919 -2.0901 -2.0331 -2.0318 -1.8867 -1.8855 -1.6206 -1.6153 -1.5814 -1.5681 -1.5250 -1.5130 -1.4860 -1.4823 -0.0104 -0.0085 0.0742 0.0754 0.3822 0.3883 0.4561 0.4628 0.6511 0.6533 0.6772 0.6806 7.1618 7.1618 8.0412 8.0416 10.0932 10.1029 10.2530 10.2597 10.6030 10.6122 10.8391 10.8441 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 0.2728 0.1581 ( 6854 PWs) bands (ev): -20.1748 -20.1747 -20.0984 -20.0982 -17.5536 -17.5496 -17.3922 -17.3897 -17.2509 -17.2466 -17.2433 -17.2404 -17.2226 -17.2218 -17.2150 -17.2146 -8.7369 -8.7369 -8.2631 -8.2631 -5.9466 -5.9426 -5.6712 -5.6706 -5.3269 -5.3212 -5.3091 -5.3035 -5.2040 -5.2029 -5.1539 -5.1502 -2.3962 -2.3947 -2.2521 -2.2485 -2.1587 -2.1581 -2.1226 -2.1198 -1.9998 -1.9991 -1.8963 -1.8944 -1.5967 -1.5926 -1.5670 -1.5607 -1.5435 -1.5375 -1.4700 -1.4695 -0.0048 -0.0030 0.0743 0.0773 0.3781 0.3803 0.4510 0.4566 0.6686 0.6722 0.7024 0.7077 7.1643 7.1644 8.0375 8.0381 10.0836 10.0849 10.2654 10.2658 10.5765 10.5801 10.8270 10.8332 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 0.2728 0.4713 ( 6829 PWs) bands (ev): -20.1226 -20.1226 -20.0613 -20.0610 -17.6183 -17.6140 -17.4952 -17.4944 -17.2588 -17.2548 -17.2495 -17.2487 -17.2326 -17.2298 -17.2255 -17.2238 -8.4231 -8.4228 -7.9826 -7.9820 -6.1742 -6.1701 -5.8385 -5.8369 -5.2749 -5.2666 -5.1946 -5.1878 -5.1049 -5.0989 -5.0690 -5.0641 -2.4499 -2.4482 -2.3251 -2.3212 -2.2175 -2.2116 -2.1768 -2.1707 -2.0829 -2.0781 -1.8841 -1.8828 -1.6647 -1.6563 -1.6192 -1.6129 -1.4984 -1.4941 -1.4749 -1.4704 -0.0802 -0.0790 -0.0016 0.0045 0.1763 0.1814 0.3163 0.3240 0.4460 0.4521 0.5405 0.5465 7.6989 7.6989 8.4662 8.4668 10.2770 10.2794 10.4646 10.4664 10.5120 10.5154 10.7226 10.7287 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 0.2728-1.0944 ( 6813 PWs) bands (ev): -20.0609 -20.0609 -20.0287 -20.0284 -17.6751 -17.6725 -17.6162 -17.6149 -17.2600 -17.2578 -17.2562 -17.2528 -17.2419 -17.2390 -17.2363 -17.2337 -7.9880 -7.9874 -7.6747 -7.6735 -6.4098 -6.4067 -6.1150 -6.1126 -5.1969 -5.1895 -5.1143 -5.1103 -5.0214 -5.0172 -4.9675 -4.9648 -2.5242 -2.5220 -2.4575 -2.4534 -2.3839 -2.3808 -2.2842 -2.2810 -1.9636 -1.9575 -1.8133 -1.8113 -1.7113 -1.7036 -1.6315 -1.6301 -1.4947 -1.4911 -1.4415 -1.4372 -0.2154 -0.2084 -0.1425 -0.1393 -0.0046 -0.0019 0.1304 0.1355 0.2168 0.2238 0.4710 0.4742 8.5566 8.5570 9.0668 9.0670 9.7940 9.7946 10.1954 10.1969 10.6668 10.6715 10.7292 10.7320 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 0.2728-0.7813 ( 6818 PWs) bands (ev): -20.0602 -20.0601 -20.0299 -20.0297 -17.6736 -17.6703 -17.6153 -17.6150 -17.2576 -17.2554 -17.2539 -17.2513 -17.2447 -17.2421 -17.2401 -17.2376 -7.9799 -7.9794 -7.6602 -7.6600 -6.4257 -6.4209 -6.1210 -6.1190 -5.1655 -5.1638 -5.1530 -5.1489 -5.0050 -5.0027 -4.9701 -4.9678 -2.5329 -2.5324 -2.4627 -2.4608 -2.3676 -2.3633 -2.2767 -2.2732 -1.8958 -1.8943 -1.8271 -1.8203 -1.7129 -1.7075 -1.6898 -1.6876 -1.4840 -1.4797 -1.4551 -1.4514 -0.2074 -0.2038 -0.1763 -0.1739 0.0036 0.0088 0.1296 0.1345 0.2119 0.2139 0.4691 0.4729 8.5536 8.5540 9.0733 9.0737 9.7709 9.7721 10.1878 10.1888 10.6853 10.6888 10.7311 10.7338 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 0.2728-0.4681 ( 6832 PWs) bands (ev): -20.1221 -20.1221 -20.0626 -20.0623 -17.6160 -17.6115 -17.4920 -17.4907 -17.2511 -17.2467 -17.2452 -17.2433 -17.2409 -17.2395 -17.2355 -17.2343 -8.4105 -8.4104 -7.9640 -7.9638 -6.1950 -6.1894 -5.8498 -5.8456 -5.2505 -5.2432 -5.2246 -5.2178 -5.0872 -5.0814 -5.0770 -5.0716 -2.4468 -2.4458 -2.3266 -2.3244 -2.1980 -2.1944 -2.1552 -2.1522 -2.0259 -2.0253 -1.8945 -1.8921 -1.6903 -1.6877 -1.6603 -1.6561 -1.4979 -1.4948 -1.4819 -1.4785 -0.1020 -0.1007 -0.0110 -0.0065 0.2176 0.2240 0.2698 0.2767 0.4403 0.4418 0.5168 0.5246 7.6945 7.6945 8.4751 8.4755 10.1597 10.1696 10.3937 10.4019 10.6694 10.6761 10.7253 10.7295 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 0.5456-0.3100 ( 6823 PWs) bands (ev): -20.1027 -20.1027 -20.0507 -20.0504 -17.6398 -17.6360 -17.5334 -17.5330 -17.2558 -17.2512 -17.2482 -17.2475 -17.2378 -17.2362 -17.2313 -17.2305 -8.3001 -8.2999 -7.8758 -7.8753 -6.2698 -6.2656 -5.9005 -5.8978 -5.2359 -5.2276 -5.1826 -5.1754 -5.0664 -5.0628 -5.0275 -5.0239 -2.5086 -2.5077 -2.3420 -2.3389 -2.2624 -2.2603 -2.1040 -2.0992 -2.0794 -2.0766 -1.9539 -1.9511 -1.6793 -1.6755 -1.6331 -1.6259 -1.5380 -1.5319 -1.4430 -1.4421 -0.0964 -0.0894 -0.0667 -0.0586 0.0955 0.0988 0.2293 0.2359 0.3704 0.3725 0.5880 0.5902 7.9263 7.9264 8.6494 8.6498 10.0087 10.0119 10.3158 10.3186 10.6211 10.6247 10.7958 10.7987 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 0.5456 0.0031 ( 6825 PWs) bands (ev): -20.1223 -20.1223 -20.0614 -20.0611 -17.6203 -17.6160 -17.4971 -17.4961 -17.2582 -17.2534 -17.2485 -17.2466 -17.2309 -17.2302 -17.2236 -17.2228 -8.4298 -8.4295 -7.9885 -7.9880 -6.1802 -6.1758 -5.8354 -5.8337 -5.2846 -5.2758 -5.1865 -5.1802 -5.0978 -5.0921 -5.0571 -5.0518 -2.4554 -2.4539 -2.3370 -2.3327 -2.2323 -2.2269 -2.1796 -2.1740 -2.0744 -2.0702 -1.8846 -1.8836 -1.6611 -1.6514 -1.6042 -1.5961 -1.5086 -1.5040 -1.4778 -1.4729 -0.0821 -0.0809 0.0357 0.0408 0.1673 0.1723 0.3378 0.3452 0.4455 0.4509 0.5423 0.5471 7.7020 7.7021 8.4725 8.4731 10.2222 10.2265 10.4410 10.4448 10.5426 10.5501 10.7413 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 = 0.3333 0.5456 0.3163 ( 6821 PWs) bands (ev): -20.1038 -20.1037 -20.0484 -20.0482 -17.6437 -17.6398 -17.5370 -17.5364 -17.2626 -17.2589 -17.2511 -17.2498 -17.2292 -17.2282 -17.2213 -17.2209 -8.3188 -8.3187 -7.9043 -7.9040 -6.2426 -6.2385 -5.9025 -5.9011 -5.2081 -5.2039 -5.1807 -5.1769 -5.0610 -5.0585 -5.0398 -5.0364 -2.5153 -2.5133 -2.3570 -2.3525 -2.2546 -2.2525 -2.1232 -2.1226 -2.0654 -2.0637 -1.9897 -1.9889 -1.6485 -1.6457 -1.6112 -1.6084 -1.5685 -1.5659 -1.4392 -1.4387 -0.0879 -0.0857 -0.0292 -0.0247 0.1410 0.1447 0.1784 0.1808 0.4121 0.4170 0.6400 0.6426 7.9487 7.9487 8.6432 8.6438 10.0485 10.0488 10.2039 10.2055 10.5793 10.5823 10.7368 10.7382 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 0.5456-1.2494 ( 6809 PWs) bands (ev): -20.0618 -20.0618 -20.0267 -20.0265 -17.6809 -17.6785 -17.6170 -17.6161 -17.2628 -17.2614 -17.2547 -17.2531 -17.2369 -17.2347 -17.2297 -17.2280 -8.0123 -8.0117 -7.7049 -7.7037 -6.3924 -6.3896 -6.1115 -6.1091 -5.1789 -5.1736 -5.0827 -5.0788 -5.0426 -5.0387 -4.9607 -4.9580 -2.5364 -2.5348 -2.4548 -2.4512 -2.3814 -2.3754 -2.2914 -2.2888 -1.9794 -1.9739 -1.8736 -1.8689 -1.6748 -1.6702 -1.6290 -1.6283 -1.4936 -1.4915 -1.4407 -1.4388 -0.1675 -0.1596 -0.1250 -0.1219 -0.0145 -0.0079 0.1362 0.1380 0.2391 0.2447 0.5254 0.5271 8.5885 8.5889 9.0651 9.0653 9.7861 9.7872 10.1671 10.1692 10.6084 10.6123 10.6251 10.6274 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 0.5456-0.9363 ( 6812 PWs) bands (ev): -20.0300 -20.0299 -20.0265 -20.0263 -17.6806 -17.6784 -17.6728 -17.6718 -17.2599 -17.2587 -17.2560 -17.2537 -17.2445 -17.2427 -17.2380 -17.2361 -7.6955 -7.6944 -7.6861 -7.6853 -6.3940 -6.3899 -6.3692 -6.3670 -5.1500 -5.1437 -5.0928 -5.0913 -5.0010 -4.9988 -4.9191 -4.9171 -2.5684 -2.5679 -2.4821 -2.4761 -2.4335 -2.4290 -2.4135 -2.4095 -1.8572 -1.8565 -1.8108 -1.8050 -1.7080 -1.7062 -1.6157 -1.6120 -1.4149 -1.4109 -1.4053 -1.4014 -0.3004 -0.2943 -0.2717 -0.2696 0.0351 0.0393 0.1044 0.1087 0.1241 0.1249 0.4049 0.4061 9.0801 9.0801 9.3469 9.3471 9.9006 9.9012 9.9439 9.9441 10.5025 10.5055 10.5272 10.5295 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 0.5456-0.6231 ( 6811 PWs) bands (ev): -20.0596 -20.0595 -20.0302 -20.0301 -17.6758 -17.6726 -17.6158 -17.6155 -17.2561 -17.2537 -17.2529 -17.2507 -17.2442 -17.2431 -17.2379 -17.2369 -7.9903 -7.9898 -7.6655 -7.6654 -6.4346 -6.4300 -6.1116 -6.1094 -5.1761 -5.1694 -5.1287 -5.1240 -5.0107 -5.0078 -4.9630 -4.9597 -2.5434 -2.5425 -2.4745 -2.4724 -2.3695 -2.3665 -2.2767 -2.2739 -1.9090 -1.9071 -1.8400 -1.8349 -1.7203 -1.7119 -1.6664 -1.6650 -1.4721 -1.4689 -1.4424 -1.4387 -0.2083 -0.2050 -0.1795 -0.1771 -0.0055 -0.0006 0.1481 0.1525 0.2225 0.2235 0.4900 0.4933 8.5487 8.5491 9.0765 9.0768 9.7796 9.7806 10.2111 10.2121 10.6579 10.6609 10.6913 10.6937 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 = 0.3333-0.8184 0.4650 ( 6816 PWs) bands (ev): -20.0591 -20.0591 -20.0304 -20.0303 -17.6765 -17.6761 -17.6189 -17.6183 -17.2559 -17.2547 -17.2524 -17.2523 -17.2404 -17.2401 -17.2342 -17.2341 -8.0067 -8.0066 -7.6781 -7.6781 -6.4298 -6.4286 -6.0696 -6.0681 -5.1565 -5.1557 -5.1446 -5.1432 -4.9955 -4.9951 -4.9694 -4.9687 -2.5701 -2.5697 -2.5177 -2.5160 -2.2824 -2.2819 -2.1940 -2.1906 -1.9794 -1.9769 -1.9647 -1.9634 -1.6778 -1.6777 -1.6622 -1.6589 -1.4975 -1.4937 -1.4528 -1.4520 -0.2042 -0.2018 -0.1555 -0.1525 -0.0323 -0.0296 0.0864 0.0865 0.2982 0.3013 0.5806 0.5819 8.6935 8.6937 9.0672 9.0675 9.4204 9.4206 9.9777 9.9788 10.7126 10.7144 10.8420 10.8442 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 = 0.3333-0.8184 0.7781 ( 6816 PWs) bands (ev): -20.0601 -20.0600 -20.0292 -20.0290 -17.6786 -17.6758 -17.6169 -17.6158 -17.2586 -17.2551 -17.2529 -17.2524 -17.2408 -17.2400 -17.2341 -17.2329 -8.0037 -8.0030 -7.6821 -7.6811 -6.4238 -6.4204 -6.0992 -6.0971 -5.2049 -5.1972 -5.0915 -5.0885 -5.0209 -5.0177 -4.9556 -4.9529 -2.5371 -2.5352 -2.4786 -2.4749 -2.3890 -2.3865 -2.2859 -2.2830 -1.9616 -1.9565 -1.8329 -1.8307 -1.7082 -1.6998 -1.6159 -1.6128 -1.4894 -1.4855 -1.4295 -1.4251 -0.2020 -0.1960 -0.1408 -0.1382 -0.0047 -0.0028 0.1472 0.1536 0.2251 0.2320 0.4910 0.4933 8.5568 8.5573 9.0780 9.0782 9.7820 9.7826 10.2022 10.2032 10.6466 10.6513 10.7204 10.7224 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 = 0.3333-0.8184 1.0913 ( 6811 PWs) bands (ev): -20.0616 -20.0616 -20.0269 -20.0266 -17.6821 -17.6795 -17.6173 -17.6165 -17.2627 -17.2601 -17.2537 -17.2525 -17.2365 -17.2353 -17.2291 -17.2278 -8.0176 -8.0170 -7.7071 -7.7060 -6.3977 -6.3943 -6.1051 -6.1029 -5.1896 -5.1838 -5.0792 -5.0751 -5.0326 -5.0311 -4.9546 -4.9525 -2.5393 -2.5382 -2.4619 -2.4586 -2.3865 -2.3806 -2.2929 -2.2899 -1.9702 -1.9655 -1.8769 -1.8721 -1.6771 -1.6720 -1.6212 -1.6202 -1.4928 -1.4897 -1.4480 -1.4462 -0.1538 -0.1465 -0.1186 -0.1171 -0.0083 -0.0019 0.1402 0.1428 0.2337 0.2384 0.5251 0.5261 8.5940 8.5944 9.0723 9.0726 9.7665 9.7675 10.1523 10.1539 10.6164 10.6183 10.6453 10.6474 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 = 0.3333-0.8184-0.4744 ( 6816 PWs) bands (ev): -20.0621 -20.0621 -20.0256 -20.0256 -17.6836 -17.6835 -17.6195 -17.6194 -17.2635 -17.2631 -17.2538 -17.2530 -17.2324 -17.2315 -17.2245 -17.2240 -8.0343 -8.0342 -7.7270 -7.7270 -6.3805 -6.3803 -6.0785 -6.0782 -5.1470 -5.1468 -5.1089 -5.1079 -4.9971 -4.9960 -4.9815 -4.9811 -2.5712 -2.5710 -2.5024 -2.5021 -2.2687 -2.2686 -2.1381 -2.1378 -2.0582 -2.0578 -2.0272 -2.0271 -1.6599 -1.6599 -1.6473 -1.6470 -1.5385 -1.5378 -1.4553 -1.4553 -0.1217 -0.1211 -0.0621 -0.0598 -0.0435 -0.0412 0.0263 0.0266 0.3370 0.3375 0.6369 0.6372 8.8165 8.8166 9.0389 9.0389 9.3597 9.3598 9.8900 9.8902 10.6752 10.6758 10.7182 10.7189 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 3.1926 ev ! total energy = -298.46638612 Ry Harris-Foulkes estimate = -298.46638613 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -237.53825010 Ry hartree contribution = 148.61171185 Ry xc contribution = -76.18750354 Ry ewald contribution = -133.35234433 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file AlPO4.save init_run : 11.33s CPU 29.42s WALL ( 1 calls) electrons : 730.51s CPU 744.74s WALL ( 1 calls) Called by init_run: wfcinit : 7.94s CPU 8.55s WALL ( 1 calls) potinit : 0.84s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 631.81s CPU 642.74s WALL ( 27 calls) sum_band : 83.69s CPU 84.59s WALL ( 27 calls) v_of_rho : 0.76s CPU 2.06s WALL ( 28 calls) v_h : 0.06s CPU 0.07s WALL ( 28 calls) v_xc : 0.69s CPU 1.35s WALL ( 28 calls) newd : 14.06s CPU 14.54s WALL ( 28 calls) mix_rho : 0.58s CPU 1.73s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.05s CPU 1.49s WALL ( 2200 calls) cegterg : 609.46s CPU 619.83s WALL ( 1080 calls) Called by sum_band: sum_band:bec : 8.76s CPU 8.84s WALL ( 1080 calls) addusdens : 6.46s CPU 6.50s WALL ( 27 calls) Called by *egterg: h_psi : 317.72s CPU 321.46s WALL ( 4155 calls) s_psi : 44.20s CPU 44.42s WALL ( 4155 calls) g_psi : 0.65s CPU 0.64s WALL ( 3035 calls) cdiaghg : 149.80s CPU 149.22s WALL ( 4115 calls) cegterg:over : 47.91s CPU 47.42s WALL ( 3035 calls) cegterg:upda : 13.10s CPU 13.99s WALL ( 3035 calls) cegterg:last : 8.19s CPU 8.54s WALL ( 1201 calls) Called by h_psi: h_psi:vloc : 228.17s CPU 230.65s WALL ( 4155 calls) h_psi:vnl : 89.08s CPU 90.06s WALL ( 4155 calls) add_vuspsi : 35.00s CPU 36.09s WALL ( 4155 calls) General routines calbec : 72.46s CPU 72.39s WALL ( 5235 calls) fft : 1.60s CPU 2.82s WALL ( 852 calls) ffts : 0.12s CPU 0.27s WALL ( 220 calls) fftw : 251.84s CPU 253.35s WALL ( 1099764 calls) interpolate : 0.44s CPU 0.60s WALL ( 220 calls) Parallel routines fft_scatter : 161.68s CPU 161.34s WALL ( 1100836 calls) PWSCF : 12m33.75s CPU 13m46.61s WALL This run was terminated on: 14:14:12 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=