Program PWSCF v.5.1.1 starts on 19Jul2015 at 21:41: 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 47 27 7 2389 1049 158 Max 49 28 9 2394 1068 168 Sum 2285 1321 385 114791 50737 7879 bravais-lattice index = 14 lattice parameter (alat) = 9.4176 a.u. unit-cell volume = 1165.6650 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.417638 celldm(2)= 1.000000 celldm(3)= 1.395557 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.395557 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.716560 ) 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 47 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1791399), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3582798), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1791399), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3582798), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1791399), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3582798), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1791399), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3582798), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.1791399), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.3582798), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1791399), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.3582798), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1791399), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3582798), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.1791399), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.3582798), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1791399), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3582798), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1791399), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3582798), wk = 0.0069444 k( 31) = ( 0.0000000 0.1666667 -0.1791399), wk = 0.0277778 k( 32) = ( 0.0000000 0.3333333 -0.1791399), wk = 0.0277778 k( 33) = ( -0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( -0.1666667 0.1666667 -0.1791399), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.1791399), wk = 0.0138889 k( 36) = ( -0.1666667 0.1666667 0.3582798), wk = 0.0138889 k( 37) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 0.3333333 -0.1791399), wk = 0.0277778 k( 39) = ( 0.1666667 -0.3333333 -0.1791399), wk = 0.0277778 k( 40) = ( -0.1666667 -0.3333333 0.1791399), wk = 0.0277778 k( 41) = ( -0.1666667 0.3333333 0.3582798), wk = 0.0277778 k( 42) = ( 0.1666667 0.5000000 -0.1791399), wk = 0.0277778 k( 43) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( -0.3333333 0.3333333 -0.1791399), wk = 0.0138889 k( 45) = ( 0.3333333 -0.3333333 -0.1791399), wk = 0.0138889 k( 46) = ( -0.3333333 0.3333333 0.3582798), wk = 0.0138889 k( 47) = ( 0.3333333 0.5000000 -0.1791399), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 31) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0277778 k( 32) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0277778 k( 33) = ( -0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( -0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 36) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0138889 k( 37) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 38) = ( -0.1666667 0.3333333 -0.2500000), wk = 0.0277778 k( 39) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0277778 k( 40) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 41) = ( -0.1666667 0.3333333 0.5000000), wk = 0.0277778 k( 42) = ( 0.1666667 0.5000000 -0.2500000), wk = 0.0277778 k( 43) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( -0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 46) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.5000000 -0.2500000), wk = 0.0277778 Dense grid: 114791 G-vectors FFT dimensions: ( 54, 54, 75) Smooth grid: 50737 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 282, 76) NL pseudopotentials 0.36 Mb ( 141, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2391) G-vector shells 0.01 Mb ( 1163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 282, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 83.6 secs total energy = -300.90874287 Ry Harris-Foulkes estimate = -302.33482891 Ry estimated scf accuracy < 3.55036270 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-03, avg # of iterations = 1.4 total cpu time spent up to now is 102.4 secs total energy = -300.63181341 Ry Harris-Foulkes estimate = -301.12648787 Ry estimated scf accuracy < 0.85950463 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.6 total cpu time spent up to now is 149.6 secs total energy = -301.11471160 Ry Harris-Foulkes estimate = -301.53399439 Ry estimated scf accuracy < 0.76282794 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.8 total cpu time spent up to now is 171.5 secs total energy = -301.19606761 Ry Harris-Foulkes estimate = -301.21740036 Ry estimated scf accuracy < 0.05985234 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 4.1 total cpu time spent up to now is 215.7 secs total energy = -301.32275147 Ry Harris-Foulkes estimate = -301.44787199 Ry estimated scf accuracy < 0.44263824 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 4.0 total cpu time spent up to now is 242.1 secs total energy = -301.28680147 Ry Harris-Foulkes estimate = -301.33628317 Ry estimated scf accuracy < 0.16589670 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 3.2 total cpu time spent up to now is 271.3 secs total energy = -301.30021660 Ry Harris-Foulkes estimate = -301.31103847 Ry estimated scf accuracy < 0.01889640 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 4.0 total cpu time spent up to now is 299.0 secs total energy = -301.30613209 Ry Harris-Foulkes estimate = -301.30612958 Ry estimated scf accuracy < 0.00007598 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.0 total cpu time spent up to now is 347.0 secs total energy = -301.30766220 Ry Harris-Foulkes estimate = -301.30766298 Ry estimated scf accuracy < 0.00005159 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 1.0 total cpu time spent up to now is 364.6 secs total energy = -301.30763635 Ry Harris-Foulkes estimate = -301.30766238 Ry estimated scf accuracy < 0.00004888 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-08, avg # of iterations = 3.7 total cpu time spent up to now is 392.0 secs total energy = -301.30764761 Ry Harris-Foulkes estimate = -301.30764702 Ry estimated scf accuracy < 0.00000193 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 433.9 secs total energy = -301.30766095 Ry Harris-Foulkes estimate = -301.30765281 Ry estimated scf accuracy < 0.00001424 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 3.2 total cpu time spent up to now is 469.4 secs total energy = -301.30764964 Ry Harris-Foulkes estimate = -301.30766272 Ry estimated scf accuracy < 0.00004547 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 504.2 secs total energy = -301.30765042 Ry Harris-Foulkes estimate = -301.30765190 Ry estimated scf accuracy < 0.00001064 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 521.9 secs total energy = -301.30764818 Ry Harris-Foulkes estimate = -301.30765048 Ry estimated scf accuracy < 0.00000755 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 555.4 secs total energy = -301.30764869 Ry Harris-Foulkes estimate = -301.30764896 Ry estimated scf accuracy < 0.00000094 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.1 total cpu time spent up to now is 573.3 secs total energy = -301.30764855 Ry Harris-Foulkes estimate = -301.30764871 Ry estimated scf accuracy < 0.00000043 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 600.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6329 PWs) bands (ev): -18.4111 -18.4111 -17.4715 -17.4715 -17.4710 -17.4710 -16.1442 -16.1442 -16.1100 -16.1100 -16.0994 -16.0994 -16.0492 -16.0492 -16.0449 -16.0449 -8.6308 -8.6308 -6.4273 -6.4273 -6.4267 -6.4267 -4.7789 -4.7789 -4.5464 -4.5464 -4.5380 -4.5380 -4.0966 -4.0966 -3.8297 -3.8297 -1.8016 -1.8016 -1.6592 -1.6592 -1.6582 -1.6582 -1.4687 -1.4687 -1.2116 -1.2116 -0.8196 -0.8196 -0.7903 -0.7903 -0.7723 -0.7723 -0.3230 -0.3230 0.0638 0.0638 0.0674 0.0674 0.5957 0.5957 0.9452 0.9452 1.4344 1.4344 1.4514 1.4514 1.4547 1.4547 7.0929 7.0929 9.4365 9.4365 9.4442 9.4442 10.5883 10.5883 11.4626 11.4626 11.5549 11.5549 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 0.1791 ( 6361 PWs) bands (ev): -18.3461 -18.3460 -17.8556 -17.8553 -17.0441 -17.0433 -16.3091 -16.3078 -16.0952 -16.0934 -16.0658 -16.0608 -16.0601 -16.0587 -16.0405 -16.0366 -8.4436 -8.4435 -7.2136 -7.2131 -5.7129 -5.7124 -4.8780 -4.8780 -4.5301 -4.5221 -4.4221 -4.4147 -4.1941 -4.1904 -3.9421 -3.9396 -1.7359 -1.7359 -1.6603 -1.6584 -1.5478 -1.5467 -1.4227 -1.4175 -1.1229 -1.1224 -0.8842 -0.8737 -0.8269 -0.8197 -0.7798 -0.7604 -0.4593 -0.4550 -0.3188 -0.3112 0.5215 0.5233 0.6993 0.7040 1.0058 1.0107 1.2673 1.2789 1.3187 1.3209 1.3894 1.3993 7.3860 7.3863 8.8291 8.8338 10.1532 10.1591 10.7001 10.7024 11.1984 11.2097 11.2792 11.2803 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 0.0000-0.3583 ( 6348 PWs) bands (ev): -18.1559 -18.1559 -18.1557 -18.1557 -16.6318 -16.6318 -16.6307 -16.6307 -16.0823 -16.0823 -16.0790 -16.0790 -16.0420 -16.0420 -16.0395 -16.0395 -7.9319 -7.9319 -7.9316 -7.9316 -5.1839 -5.1839 -5.1837 -5.1837 -4.3872 -4.3872 -4.3806 -4.3806 -4.1894 -4.1894 -4.1842 -4.1842 -1.6557 -1.6557 -1.6543 -1.6543 -1.3958 -1.3958 -1.3903 -1.3903 -0.9958 -0.9958 -0.9954 -0.9954 -0.8147 -0.8147 -0.7998 -0.7998 -0.5540 -0.5540 -0.5436 -0.5436 0.9543 0.9543 0.9643 0.9643 0.9696 0.9696 0.9703 0.9703 1.2008 1.2008 1.2099 1.2099 8.0927 8.0927 8.0940 8.0940 10.8885 10.8885 10.8905 10.8905 10.9335 10.9335 10.9391 10.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 6379 PWs) bands (ev): -18.3519 -18.3519 -17.5351 -17.5351 -17.3971 -17.3970 -16.2260 -16.2255 -16.1465 -16.1460 -16.1082 -16.1062 -16.0554 -16.0530 -16.0482 -16.0478 -8.4595 -8.4595 -6.5646 -6.5642 -6.2481 -6.2479 -4.7072 -4.7040 -4.6160 -4.6160 -4.4992 -4.4965 -4.1233 -4.1219 -3.8649 -3.8641 -1.9409 -1.9369 -1.6659 -1.6576 -1.6174 -1.6168 -1.2861 -1.2791 -1.2129 -1.2125 -0.9570 -0.9566 -0.7893 -0.7849 -0.7262 -0.7230 -0.3214 -0.3142 -0.0723 -0.0696 0.1704 0.1730 0.4919 0.4979 0.9048 0.9073 1.2640 1.2729 1.3527 1.3616 1.4223 1.4230 7.3632 7.3632 9.5456 9.5463 9.6046 9.6078 10.6444 10.6466 11.2221 11.2226 11.4980 11.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1791 ( 6343 PWs) bands (ev): -18.2905 -18.2904 -17.8318 -17.8314 -17.0630 -17.0624 -16.3812 -16.3801 -16.1040 -16.1019 -16.0984 -16.0966 -16.0595 -16.0568 -16.0474 -16.0458 -8.2906 -8.2905 -7.1672 -7.1668 -5.6956 -5.6949 -4.8491 -4.8469 -4.5242 -4.5181 -4.4220 -4.4164 -4.2075 -4.2038 -3.9683 -3.9659 -1.8603 -1.8564 -1.6175 -1.6133 -1.5761 -1.5721 -1.3532 -1.3494 -1.1566 -1.1540 -0.9203 -0.9139 -0.8520 -0.8459 -0.7470 -0.7421 -0.4280 -0.4189 -0.2427 -0.2374 0.3876 0.3924 0.6379 0.6461 1.0000 1.0033 1.0827 1.0924 1.2094 1.2192 1.4352 1.4371 7.6289 7.6292 8.9870 8.9916 10.2161 10.2219 10.6958 10.6982 11.1050 11.1076 11.3798 11.3936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3583 ( 6336 PWs) bands (ev): -18.1115 -18.1115 -18.1113 -18.1113 -16.6843 -16.6843 -16.6832 -16.6832 -16.0932 -16.0932 -16.0898 -16.0898 -16.0527 -16.0527 -16.0498 -16.0498 -7.8256 -7.8256 -7.8251 -7.8251 -5.1721 -5.1721 -5.1705 -5.1705 -4.3817 -4.3817 -4.3754 -4.3753 -4.2011 -4.2011 -4.1961 -4.1961 -1.6677 -1.6677 -1.6644 -1.6644 -1.4856 -1.4856 -1.4799 -1.4799 -1.0269 -1.0269 -1.0255 -1.0255 -0.8135 -0.8135 -0.8007 -0.8007 -0.4255 -0.4255 -0.4154 -0.4154 0.7081 0.7081 0.7158 0.7158 0.9330 0.9330 0.9430 0.9430 1.2673 1.2673 1.2716 1.2716 8.2843 8.2843 8.2859 8.2859 10.7166 10.7166 10.7177 10.7177 11.0952 11.0952 11.0999 11.0999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6338 PWs) bands (ev): -18.1866 -18.1865 -17.7119 -17.7119 -17.1850 -17.1848 -16.5165 -16.5162 -16.1503 -16.1491 -16.1307 -16.1284 -16.0601 -16.0577 -16.0520 -16.0509 -8.0179 -8.0177 -6.9387 -6.9382 -5.7917 -5.7913 -4.8484 -4.8480 -4.5325 -4.5262 -4.3661 -4.3606 -4.2094 -4.2062 -3.9741 -3.9719 -2.0210 -2.0189 -1.6190 -1.6156 -1.5670 -1.5648 -1.3973 -1.3963 -1.1551 -1.1550 -1.0275 -1.0226 -0.8454 -0.8382 -0.5977 -0.5882 -0.3241 -0.3180 -0.0856 -0.0812 0.0027 0.0111 0.4209 0.4231 0.8435 0.8446 1.0287 1.0343 1.1196 1.1232 1.3419 1.3425 8.0740 8.0742 9.8008 9.8024 10.0154 10.0217 10.2133 10.2134 10.6392 10.6458 11.6193 11.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1791 ( 6337 PWs) bands (ev): -18.1400 -18.1400 -17.8274 -17.8272 -17.0491 -17.0487 -16.6051 -16.6045 -16.1316 -16.1309 -16.1253 -16.1229 -16.0612 -16.0591 -16.0537 -16.0535 -7.9092 -7.9091 -7.1947 -7.1943 -5.5335 -5.5327 -4.9022 -4.9003 -4.4810 -4.4785 -4.3505 -4.3480 -4.2586 -4.2542 -4.0548 -4.0518 -1.9876 -1.9859 -1.6083 -1.6074 -1.5393 -1.5370 -1.4745 -1.4727 -1.1570 -1.1558 -0.9637 -0.9610 -0.8577 -0.8517 -0.6331 -0.6268 -0.3568 -0.3504 -0.2321 -0.2261 0.2263 0.2290 0.4306 0.4341 0.7781 0.7852 0.8647 0.8734 1.2031 1.2043 1.4392 1.4394 8.2736 8.2737 9.3938 9.3982 10.1995 10.2011 10.3722 10.3733 10.5769 10.5820 11.3142 11.3194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3583 ( 6340 PWs) bands (ev): -18.0091 -18.0091 -18.0089 -18.0089 -16.8107 -16.8107 -16.8099 -16.8099 -16.1183 -16.1183 -16.1167 -16.1167 -16.0594 -16.0594 -16.0581 -16.0581 -7.6069 -7.6069 -7.6063 -7.6063 -5.1378 -5.1378 -5.1359 -5.1359 -4.3718 -4.3718 -4.3668 -4.3668 -4.2310 -4.2310 -4.2272 -4.2272 -1.8426 -1.8426 -1.8408 -1.8408 -1.4422 -1.4422 -1.4397 -1.4397 -1.0888 -1.0888 -1.0883 -1.0883 -0.7388 -0.7388 -0.7275 -0.7275 -0.3466 -0.3466 -0.3372 -0.3372 0.4679 0.4679 0.4763 0.4763 0.6549 0.6549 0.6647 0.6647 1.4005 1.4005 1.4017 1.4017 8.7926 8.7926 8.7948 8.7948 10.3065 10.3065 10.3104 10.3104 10.8906 10.8906 10.8943 10.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6316 PWs) bands (ev): -17.9526 -17.9526 -17.9526 -17.9526 -16.8697 -16.8697 -16.8694 -16.8694 -16.1474 -16.1474 -16.1456 -16.1456 -16.0569 -16.0569 -16.0551 -16.0551 -7.4614 -7.4614 -7.4610 -7.4610 -5.2597 -5.2597 -5.2594 -5.2594 -4.3523 -4.3523 -4.3467 -4.3467 -4.1594 -4.1594 -4.1549 -4.1549 -1.8420 -1.8420 -1.8399 -1.8399 -1.5655 -1.5655 -1.5639 -1.5639 -1.0047 -1.0047 -1.0025 -1.0025 -0.6617 -0.6617 -0.6533 -0.6533 -0.4249 -0.4249 -0.4138 -0.4138 0.3730 0.3730 0.3750 0.3750 0.7447 0.7447 0.7455 0.7455 1.2166 1.2166 1.2176 1.2176 9.0594 9.0594 9.0600 9.0600 10.1219 10.1219 10.1253 10.1253 10.9222 10.9222 10.9272 10.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1791 ( 6350 PWs) bands (ev): -17.9503 -17.9503 -17.9503 -17.9503 -16.8783 -16.8783 -16.8781 -16.8781 -16.1386 -16.1386 -16.1371 -16.1371 -16.0587 -16.0587 -16.0572 -16.0572 -7.4780 -7.4780 -7.4777 -7.4777 -5.1902 -5.1902 -5.1893 -5.1893 -4.3597 -4.3597 -4.3538 -4.3538 -4.2027 -4.2027 -4.1980 -4.1980 -1.8966 -1.8966 -1.8951 -1.8951 -1.4844 -1.4844 -1.4824 -1.4824 -1.0488 -1.0488 -1.0421 -1.0421 -0.6453 -0.6453 -0.6370 -0.6370 -0.4451 -0.4451 -0.4345 -0.4345 0.4117 0.4117 0.4168 0.4168 0.5967 0.5967 0.6022 0.6022 1.3532 1.3532 1.3540 1.3540 9.1636 9.1636 9.1647 9.1647 9.9855 9.9855 9.9909 9.9909 10.7763 10.7763 10.7839 10.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3583 ( 6352 PWs) bands (ev): -17.9479 -17.9479 -17.9479 -17.9479 -16.8866 -16.8866 -16.8866 -16.8866 -16.1289 -16.1289 -16.1289 -16.1289 -16.0602 -16.0602 -16.0602 -16.0602 -7.4941 -7.4941 -7.4941 -7.4941 -5.1126 -5.1126 -5.1126 -5.1126 -4.3671 -4.3671 -4.3671 -4.3671 -4.2484 -4.2484 -4.2484 -4.2484 -1.9459 -1.9459 -1.9459 -1.9459 -1.3711 -1.3711 -1.3711 -1.3711 -1.1224 -1.1224 -1.1224 -1.1224 -0.6294 -0.6294 -0.6294 -0.6294 -0.4550 -0.4550 -0.4550 -0.4550 0.4641 0.4641 0.4641 0.4641 0.4825 0.4825 0.4825 0.4825 1.4506 1.4506 1.4506 1.4506 9.3163 9.3163 9.3163 9.3163 9.8150 9.8150 9.8150 9.8150 10.6428 10.6428 10.6428 10.6428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 6357 PWs) bands (ev): -18.2920 -18.2920 -17.4644 -17.4630 -17.4608 -17.4595 -16.3263 -16.3259 -16.1485 -16.1476 -16.1138 -16.1113 -16.0648 -16.0621 -16.0618 -16.0614 -8.2899 -8.2898 -6.4069 -6.4019 -6.3774 -6.3731 -4.7444 -4.7443 -4.6341 -4.6306 -4.4080 -4.4045 -4.1306 -4.1289 -3.8835 -3.8825 -1.9350 -1.9244 -1.8210 -1.8090 -1.5374 -1.5350 -1.2037 -1.1975 -1.1643 -1.1638 -1.0132 -1.0124 -0.8599 -0.8513 -0.7108 -0.7037 -0.3920 -0.3835 -0.0362 -0.0322 0.1114 0.1175 0.5819 0.5901 0.7445 0.7505 1.2156 1.2290 1.2468 1.2496 1.3045 1.3154 7.6220 7.6221 9.5934 9.5949 9.8199 9.8246 10.6412 10.6451 11.1692 11.1717 11.4378 11.4460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1791 ( 6359 PWs) bands (ev): -18.2337 -18.2336 -17.7981 -17.7978 -17.0930 -17.0924 -16.4575 -16.4566 -16.1123 -16.1118 -16.1091 -16.1061 -16.0708 -16.0690 -16.0611 -16.0596 -8.1357 -8.1356 -7.0904 -7.0899 -5.7226 -5.7219 -4.8779 -4.8757 -4.5338 -4.5326 -4.3534 -4.3516 -4.2088 -4.2053 -3.9765 -3.9743 -1.9064 -1.9015 -1.6886 -1.6828 -1.5226 -1.5222 -1.3732 -1.3717 -1.1569 -1.1525 -0.9579 -0.9470 -0.8470 -0.8416 -0.7412 -0.7346 -0.4063 -0.3979 -0.1423 -0.1383 0.2108 0.2128 0.6766 0.6820 0.8797 0.8829 0.9843 0.9903 1.1772 1.1837 1.3616 1.3619 7.8665 7.8668 9.1375 9.1420 10.2992 10.3046 10.6830 10.6860 11.0639 11.0681 11.2668 11.2726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3583 ( 6326 PWs) bands (ev): -18.0639 -18.0639 -18.0637 -18.0637 -16.7393 -16.7393 -16.7383 -16.7383 -16.0998 -16.0998 -16.0960 -16.0960 -16.0687 -16.0687 -16.0652 -16.0652 -7.7077 -7.7077 -7.7071 -7.7071 -5.1996 -5.1996 -5.1975 -5.1975 -4.3774 -4.3774 -4.3723 -4.3723 -4.1807 -4.1807 -4.1770 -4.1770 -1.7238 -1.7238 -1.7198 -1.7198 -1.4962 -1.4962 -1.4907 -1.4907 -1.0988 -1.0988 -1.0967 -1.0967 -0.7503 -0.7503 -0.7393 -0.7393 -0.3383 -0.3383 -0.3284 -0.3284 0.5226 0.5226 0.5270 0.5270 0.9150 0.9150 0.9225 0.9225 1.2383 1.2383 1.2419 1.2419 8.4759 8.4759 8.4778 8.4778 10.7366 10.7367 10.7412 10.7412 10.9732 10.9732 10.9766 10.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 6339 PWs) bands (ev): -18.1244 -18.1244 -17.6420 -17.6420 -17.2533 -17.2532 -16.6011 -16.6008 -16.1513 -16.1501 -16.1319 -16.1294 -16.0767 -16.0743 -16.0714 -16.0703 -7.8512 -7.8511 -6.7718 -6.7711 -5.9447 -5.9447 -5.0110 -5.0109 -4.4576 -4.4526 -4.2647 -4.2597 -4.1736 -4.1711 -3.9527 -3.9508 -1.9828 -1.9778 -1.7435 -1.7379 -1.5901 -1.5867 -1.3791 -1.3764 -1.1118 -1.1107 -0.9916 -0.9867 -0.8703 -0.8642 -0.6979 -0.6882 -0.4635 -0.4590 -0.1019 -0.0982 0.0894 0.0937 0.5099 0.5117 0.7811 0.7836 0.9260 0.9334 1.0615 1.0672 1.1918 1.1971 8.2994 8.2997 9.8306 9.8334 10.1979 10.2010 10.2145 10.2158 10.8545 10.8593 11.4053 11.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1791 ( 6336 PWs) bands (ev): -18.0794 -18.0793 -17.7692 -17.7690 -17.1076 -17.1072 -16.6808 -16.6803 -16.1351 -16.1343 -16.1272 -16.1245 -16.0796 -16.0778 -16.0738 -16.0732 -7.7479 -7.7478 -7.0507 -7.0502 -5.6610 -5.6604 -5.0554 -5.0542 -4.4288 -4.4262 -4.2496 -4.2471 -4.2251 -4.2218 -4.0210 -4.0186 -1.9903 -1.9874 -1.6442 -1.6420 -1.6068 -1.6039 -1.4659 -1.4614 -1.1633 -1.1608 -1.0247 -1.0228 -0.8223 -0.8190 -0.6412 -0.6390 -0.3492 -0.3434 -0.1642 -0.1614 0.1240 0.1250 0.4415 0.4423 0.6879 0.6903 0.8600 0.8634 1.1057 1.1066 1.3135 1.3145 8.4906 8.4909 9.5240 9.5280 10.2331 10.2352 10.4237 10.4252 10.7798 10.7858 11.2406 11.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3583 ( 6344 PWs) bands (ev): -17.9518 -17.9518 -17.9516 -17.9516 -16.8738 -16.8738 -16.8731 -16.8731 -16.1209 -16.1209 -16.1191 -16.1191 -16.0806 -16.0806 -16.0790 -16.0790 -7.4584 -7.4584 -7.4577 -7.4577 -5.2686 -5.2686 -5.2668 -5.2668 -4.3411 -4.3411 -4.3380 -4.3380 -4.1587 -4.1587 -4.1567 -4.1567 -1.8766 -1.8766 -1.8743 -1.8743 -1.4287 -1.4287 -1.4258 -1.4258 -1.2060 -1.2060 -1.2044 -1.2044 -0.6475 -0.6475 -0.6377 -0.6377 -0.2681 -0.2681 -0.2591 -0.2591 0.2944 0.2944 0.2985 0.2985 0.6642 0.6642 0.6707 0.6707 1.2978 1.2978 1.2993 1.2993 8.9791 8.9791 8.9815 8.9815 10.3651 10.3651 10.3686 10.3686 10.9684 10.9684 10.9731 10.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 6342 PWs) bands (ev): -17.8869 -17.8869 -17.8869 -17.8869 -16.9443 -16.9443 -16.9441 -16.9441 -16.1479 -16.1479 -16.1461 -16.1461 -16.0764 -16.0764 -16.0746 -16.0746 -7.2966 -7.2966 -7.2959 -7.2959 -5.4268 -5.4268 -5.4251 -5.4251 -4.2823 -4.2823 -4.2777 -4.2777 -4.0927 -4.0927 -4.0887 -4.0887 -1.8250 -1.8250 -1.8199 -1.8199 -1.6242 -1.6242 -1.6194 -1.6194 -1.0162 -1.0162 -1.0108 -1.0108 -0.6926 -0.6926 -0.6882 -0.6882 -0.4850 -0.4850 -0.4764 -0.4764 0.4015 0.4015 0.4059 0.4059 0.7542 0.7542 0.7571 0.7571 1.0704 1.0704 1.0729 1.0729 9.2214 9.2214 9.2229 9.2229 10.1755 10.1755 10.1809 10.1809 11.0711 11.0711 11.0772 11.0772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1791 ( 6334 PWs) bands (ev): -17.8847 -17.8847 -17.8846 -17.8846 -16.9507 -16.9507 -16.9506 -16.9506 -16.1403 -16.1403 -16.1387 -16.1387 -16.0793 -16.0793 -16.0776 -16.0776 -7.3109 -7.3109 -7.3104 -7.3104 -5.3709 -5.3709 -5.3694 -5.3694 -4.2933 -4.2933 -4.2889 -4.2889 -4.1262 -4.1262 -4.1226 -4.1226 -1.8992 -1.8992 -1.8966 -1.8966 -1.5150 -1.5150 -1.5114 -1.5114 -1.1215 -1.1215 -1.1148 -1.1148 -0.6156 -0.6156 -0.6095 -0.6095 -0.4359 -0.4359 -0.4277 -0.4277 0.3960 0.3960 0.4019 0.4019 0.5519 0.5519 0.5577 0.5577 1.2339 1.2339 1.2352 1.2352 9.3309 9.3309 9.3326 9.3326 10.0647 10.0647 10.0698 10.0698 10.9421 10.9421 10.9497 10.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3583 ( 6336 PWs) bands (ev): -17.8825 -17.8825 -17.8824 -17.8824 -16.9571 -16.9571 -16.9570 -16.9570 -16.1312 -16.1312 -16.1312 -16.1312 -16.0823 -16.0823 -16.0823 -16.0823 -7.3246 -7.3246 -7.3245 -7.3245 -5.3110 -5.3110 -5.3109 -5.3109 -4.3051 -4.3051 -4.3050 -4.3050 -4.1592 -4.1592 -4.1590 -4.1590 -1.9551 -1.9551 -1.9538 -1.9538 -1.3598 -1.3598 -1.3584 -1.3584 -1.2615 -1.2615 -1.2611 -1.2611 -0.5827 -0.5827 -0.5824 -0.5824 -0.3441 -0.3441 -0.3440 -0.3440 0.3092 0.3092 0.3098 0.3098 0.4884 0.4884 0.4885 0.4885 1.3303 1.3303 1.3309 1.3309 9.5013 9.5014 9.5026 9.5026 9.8973 9.8973 9.8980 9.8980 10.8289 10.8289 10.8308 10.8308 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 0.3333-0.0000 ( 6322 PWs) bands (ev): -17.9500 -17.9500 -17.4498 -17.4483 -17.4386 -17.4372 -16.8396 -16.8394 -16.1526 -16.1513 -16.1381 -16.1357 -16.1023 -16.1000 -16.0976 -16.0965 -7.4192 -7.4191 -6.3934 -6.3883 -6.2933 -6.2887 -5.3573 -5.3571 -4.2950 -4.2909 -4.1295 -4.1264 -4.0913 -4.0887 -3.9259 -3.9248 -1.9202 -1.9090 -1.7839 -1.7724 -1.6833 -1.6830 -1.4362 -1.4359 -1.1302 -1.1215 -1.0284 -1.0238 -1.0226 -1.0190 -0.6988 -0.6983 -0.6197 -0.6182 -0.0270 -0.0237 0.0511 0.0534 0.5667 0.5702 0.6538 0.6589 0.8288 0.8326 0.9087 0.9162 1.0001 1.0079 8.8727 8.8729 9.9809 9.9872 10.1314 10.1340 10.3953 10.3965 11.1763 11.1837 11.3232 11.3235 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 0.3333 0.1791 ( 6349 PWs) bands (ev): -17.9127 -17.9126 -17.6425 -17.6423 -17.2329 -17.2327 -16.8945 -16.8942 -16.1428 -16.1415 -16.1344 -16.1314 -16.1065 -16.1040 -16.1020 -16.1011 -7.3385 -7.3385 -6.7651 -6.7644 -5.9060 -5.9053 -5.3947 -5.3940 -4.2805 -4.2776 -4.1630 -4.1605 -4.1009 -4.0984 -3.9774 -3.9758 -1.9890 -1.9854 -1.7292 -1.7254 -1.5902 -1.5858 -1.5586 -1.5520 -1.2183 -1.2158 -1.1322 -1.1254 -0.8590 -0.8563 -0.5540 -0.5527 -0.4197 -0.4182 -0.1701 -0.1676 0.1949 0.1953 0.2843 0.2847 0.5143 0.5165 0.8351 0.8374 1.0150 1.0155 1.0762 1.0781 9.0387 9.0391 9.8380 9.8421 10.1793 10.1796 10.4407 10.4423 11.1066 11.1158 11.2759 11.2787 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 0.3333-0.3583 ( 6350 PWs) bands (ev): -17.8056 -17.8056 -17.8054 -17.8054 -17.0387 -17.0387 -17.0381 -17.0381 -16.1291 -16.1291 -16.1274 -16.1274 -16.1110 -16.1110 -16.1094 -16.1094 -7.1099 -7.1099 -7.1092 -7.1092 -5.5643 -5.5643 -5.5630 -5.5630 -4.2337 -4.2337 -4.2321 -4.2321 -4.0673 -4.0673 -4.0663 -4.0663 -1.9300 -1.9300 -1.9277 -1.9277 -1.4316 -1.4316 -1.4291 -1.4291 -1.3295 -1.3295 -1.3251 -1.3251 -0.5863 -0.5863 -0.5792 -0.5792 -0.1291 -0.1291 -0.1227 -0.1227 0.0285 0.0285 0.0312 0.0312 0.6085 0.6085 0.6145 0.6145 1.1258 1.1258 1.1278 1.1278 9.4451 9.4451 9.4477 9.4477 10.3346 10.3346 10.3363 10.3363 11.1964 11.1964 11.2013 11.2014 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 = 0.3333-0.5000 0.0000 ( 6334 PWs) bands (ev): -17.7016 -17.7016 -17.7015 -17.7015 -17.1532 -17.1532 -17.1530 -17.1530 -16.1486 -16.1486 -16.1471 -16.1471 -16.1080 -16.1080 -16.1065 -16.1065 -6.8717 -6.8717 -6.8705 -6.8705 -5.8184 -5.8184 -5.8164 -5.8164 -4.1544 -4.1544 -4.1517 -4.1517 -3.9680 -3.9680 -3.9655 -3.9655 -1.8137 -1.8137 -1.8059 -1.8059 -1.6458 -1.6458 -1.6380 -1.6380 -1.1602 -1.1602 -1.1521 -1.1521 -0.9170 -0.9170 -0.9086 -0.9086 -0.3341 -0.3341 -0.3330 -0.3330 0.2931 0.2931 0.2971 0.2971 0.7708 0.7708 0.7743 0.7743 0.8889 0.8889 0.8928 0.8928 9.5812 9.5812 9.5831 9.5831 10.2494 10.2494 10.2542 10.2542 11.3857 11.3857 11.3891 11.3891 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 = 0.3333-0.5000 0.1791 ( 6352 PWs) bands (ev): -17.6999 -17.6999 -17.6998 -17.6998 -17.1557 -17.1557 -17.1555 -17.1555 -16.1439 -16.1439 -16.1421 -16.1421 -16.1126 -16.1126 -16.1107 -16.1107 -6.8772 -6.8772 -6.8763 -6.8763 -5.7889 -5.7889 -5.7873 -5.7873 -4.1586 -4.1586 -4.1559 -4.1559 -4.0035 -4.0035 -4.0011 -4.0011 -1.8878 -1.8878 -1.8840 -1.8840 -1.5794 -1.5794 -1.5730 -1.5730 -1.2283 -1.2283 -1.2217 -1.2217 -0.7668 -0.7668 -0.7634 -0.7634 -0.2811 -0.2811 -0.2800 -0.2800 0.2310 0.2310 0.2340 0.2340 0.6120 0.6120 0.6137 0.6137 1.0057 1.0057 1.0071 1.0071 9.6965 9.6965 9.6985 9.6985 10.2158 10.2158 10.2197 10.2197 11.2998 11.2998 11.3062 11.3062 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 = 0.3333-0.5000-0.3583 ( 6332 PWs) bands (ev): -17.6982 -17.6982 -17.6981 -17.6981 -17.1581 -17.1581 -17.1580 -17.1580 -16.1360 -16.1360 -16.1359 -16.1359 -16.1182 -16.1182 -16.1181 -16.1181 -6.8823 -6.8823 -6.8821 -6.8821 -5.7583 -5.7583 -5.7583 -5.7583 -4.1579 -4.1579 -4.1578 -4.1578 -4.0424 -4.0424 -4.0420 -4.0420 -1.9396 -1.9396 -1.9377 -1.9377 -1.5379 -1.5379 -1.5367 -1.5367 -1.2511 -1.2511 -1.2491 -1.2491 -0.6678 -0.6678 -0.6670 -0.6670 -0.1351 -0.1351 -0.1349 -0.1349 0.0585 0.0586 0.0590 0.0590 0.5486 0.5486 0.5487 0.5487 1.0546 1.0546 1.0552 1.0552 9.9035 9.9035 9.9060 9.9060 10.0812 10.0812 10.0828 10.0828 11.2622 11.2622 11.2644 11.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6404 PWs) bands (ev): -17.4421 -17.4421 -17.4421 -17.4421 -17.4268 -17.4268 -17.4268 -17.4268 -16.1482 -16.1482 -16.1482 -16.1482 -16.1203 -16.1203 -16.1203 -16.1203 -6.4001 -6.4001 -6.4001 -6.4001 -6.2605 -6.2605 -6.2605 -6.2605 -4.0865 -4.0865 -4.0865 -4.0865 -3.9093 -3.9093 -3.9093 -3.9093 -1.8038 -1.8038 -1.8038 -1.8038 -1.6095 -1.6095 -1.6095 -1.6095 -1.2723 -1.2723 -1.2723 -1.2723 -1.0581 -1.0581 -1.0581 -1.0581 -0.0707 -0.0707 -0.0707 -0.0707 0.0146 0.0146 0.0146 0.0146 0.7922 0.7922 0.7922 0.7922 0.8589 0.8589 0.8589 0.8589 9.8145 9.8145 9.8145 9.8145 10.2381 10.2381 10.2381 10.2381 11.5237 11.5237 11.5237 11.5237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1791 ( 6368 PWs) bands (ev): -17.4401 -17.4401 -17.4390 -17.4390 -17.4293 -17.4293 -17.4281 -17.4281 -16.1455 -16.1455 -16.1438 -16.1438 -16.1258 -16.1258 -16.1241 -16.1241 -6.3740 -6.3740 -6.3706 -6.3706 -6.2744 -6.2744 -6.2707 -6.2707 -4.0812 -4.0812 -4.0797 -4.0797 -3.9548 -3.9548 -3.9537 -3.9537 -1.8180 -1.8180 -1.8098 -1.8098 -1.7181 -1.7181 -1.7063 -1.7063 -1.1288 -1.1288 -1.1174 -1.1174 -1.0177 -1.0177 -1.0096 -1.0096 -0.0627 -0.0627 -0.0613 -0.0613 0.0144 0.0144 0.0158 0.0158 0.7578 0.7578 0.7618 0.7619 0.8159 0.8159 0.8200 0.8200 9.9232 9.9232 9.9243 9.9243 10.2633 10.2633 10.2641 10.2641 11.4896 11.4896 11.4949 11.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3583 ( 6320 PWs) bands (ev): -17.4347 -17.4347 -17.4345 -17.4345 -17.4330 -17.4330 -17.4330 -17.4330 -16.1366 -16.1366 -16.1366 -16.1366 -16.1342 -16.1342 -16.1341 -16.1341 -6.3172 -6.3172 -6.3169 -6.3169 -6.3120 -6.3120 -6.3120 -6.3120 -4.0377 -4.0377 -4.0377 -4.0377 -4.0360 -4.0360 -4.0355 -4.0355 -1.8068 -1.8068 -1.8068 -1.8068 -1.7966 -1.7966 -1.7931 -1.7931 -0.9961 -0.9961 -0.9930 -0.9930 -0.9829 -0.9829 -0.9829 -0.9829 -0.0206 -0.0206 -0.0202 -0.0202 -0.0183 -0.0183 -0.0183 -0.0183 0.7482 0.7482 0.7482 0.7482 0.7539 0.7539 0.7546 0.7546 10.1569 10.1569 10.1596 10.1596 10.1596 10.1596 10.1621 10.1621 11.6854 11.6882 11.6900 11.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.1791 ( 6343 PWs) bands (ev): -18.2905 -18.2904 -17.8318 -17.8314 -17.0630 -17.0624 -16.3812 -16.3801 -16.1040 -16.1019 -16.0984 -16.0966 -16.0595 -16.0568 -16.0474 -16.0458 -8.2906 -8.2905 -7.1672 -7.1668 -5.6956 -5.6949 -4.8491 -4.8469 -4.5242 -4.5181 -4.4220 -4.4164 -4.2075 -4.2038 -3.9683 -3.9659 -1.8603 -1.8564 -1.6175 -1.6133 -1.5761 -1.5721 -1.3532 -1.3494 -1.1566 -1.1540 -0.9203 -0.9139 -0.8520 -0.8459 -0.7470 -0.7421 -0.4280 -0.4189 -0.2427 -0.2374 0.3876 0.3924 0.6379 0.6461 1.0000 1.0033 1.0827 1.0924 1.2094 1.2192 1.4352 1.4371 7.6289 7.6292 8.9870 8.9916 10.2161 10.2219 10.6958 10.6982 11.1050 11.1076 11.3798 11.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.1791 ( 6337 PWs) bands (ev): -18.1400 -18.1400 -17.8274 -17.8272 -17.0491 -17.0487 -16.6051 -16.6045 -16.1316 -16.1309 -16.1253 -16.1229 -16.0612 -16.0591 -16.0537 -16.0535 -7.9092 -7.9091 -7.1947 -7.1943 -5.5335 -5.5327 -4.9022 -4.9003 -4.4810 -4.4785 -4.3505 -4.3480 -4.2586 -4.2542 -4.0548 -4.0518 -1.9876 -1.9859 -1.6083 -1.6074 -1.5393 -1.5370 -1.4745 -1.4727 -1.1570 -1.1558 -0.9637 -0.9610 -0.8577 -0.8517 -0.6331 -0.6268 -0.3568 -0.3504 -0.2321 -0.2261 0.2263 0.2290 0.4306 0.4341 0.7781 0.7852 0.8647 0.8734 1.2031 1.2043 1.4392 1.4394 8.2736 8.2737 9.3938 9.3982 10.1995 10.2011 10.3722 10.3733 10.5769 10.5820 11.3142 11.3194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.0000 ( 6357 PWs) bands (ev): -18.2920 -18.2920 -17.4644 -17.4630 -17.4608 -17.4595 -16.3263 -16.3259 -16.1485 -16.1476 -16.1138 -16.1113 -16.0648 -16.0621 -16.0618 -16.0614 -8.2899 -8.2898 -6.4069 -6.4019 -6.3774 -6.3731 -4.7444 -4.7443 -4.6341 -4.6306 -4.4080 -4.4045 -4.1306 -4.1289 -3.8835 -3.8825 -1.9350 -1.9244 -1.8210 -1.8090 -1.5374 -1.5350 -1.2037 -1.1975 -1.1643 -1.1638 -1.0132 -1.0124 -0.8599 -0.8513 -0.7108 -0.7037 -0.3920 -0.3835 -0.0362 -0.0322 0.1114 0.1175 0.5819 0.5901 0.7445 0.7505 1.2156 1.2290 1.2468 1.2496 1.3045 1.3154 7.6220 7.6221 9.5934 9.5949 9.8199 9.8246 10.6412 10.6451 11.1692 11.1718 11.4378 11.4460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667-0.1791 ( 6359 PWs) bands (ev): -18.2337 -18.2336 -17.7981 -17.7978 -17.0930 -17.0924 -16.4575 -16.4566 -16.1123 -16.1118 -16.1091 -16.1061 -16.0708 -16.0690 -16.0611 -16.0596 -8.1357 -8.1356 -7.0904 -7.0899 -5.7226 -5.7219 -4.8779 -4.8757 -4.5338 -4.5326 -4.3534 -4.3516 -4.2088 -4.2053 -3.9765 -3.9743 -1.9064 -1.9015 -1.6886 -1.6828 -1.5226 -1.5222 -1.3732 -1.3717 -1.1569 -1.1525 -0.9579 -0.9470 -0.8470 -0.8416 -0.7412 -0.7346 -0.4063 -0.3979 -0.1423 -0.1383 0.2108 0.2128 0.6766 0.6820 0.8797 0.8829 0.9843 0.9903 1.1772 1.1837 1.3616 1.3619 7.8665 7.8668 9.1375 9.1420 10.2992 10.3046 10.6830 10.6860 11.0639 11.0681 11.2668 11.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.1791 ( 6359 PWs) bands (ev): -18.2337 -18.2336 -17.7981 -17.7978 -17.0930 -17.0924 -16.4575 -16.4566 -16.1123 -16.1117 -16.1091 -16.1061 -16.0708 -16.0690 -16.0611 -16.0596 -8.1357 -8.1356 -7.0904 -7.0899 -5.7226 -5.7219 -4.8779 -4.8757 -4.5338 -4.5326 -4.3534 -4.3516 -4.2088 -4.2053 -3.9765 -3.9743 -1.9064 -1.9015 -1.6886 -1.6828 -1.5226 -1.5222 -1.3732 -1.3717 -1.1569 -1.1525 -0.9579 -0.9470 -0.8470 -0.8416 -0.7412 -0.7346 -0.4063 -0.3979 -0.1423 -0.1383 0.2108 0.2128 0.6766 0.6820 0.8797 0.8829 0.9843 0.9903 1.1772 1.1837 1.3616 1.3619 7.8665 7.8668 9.1375 9.1420 10.2992 10.3046 10.6830 10.6860 11.0639 11.0681 11.2668 11.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.3583 ( 6326 PWs) bands (ev): -18.0639 -18.0639 -18.0637 -18.0637 -16.7393 -16.7393 -16.7383 -16.7383 -16.0998 -16.0998 -16.0960 -16.0960 -16.0687 -16.0687 -16.0652 -16.0652 -7.7077 -7.7077 -7.7071 -7.7071 -5.1996 -5.1996 -5.1975 -5.1975 -4.3774 -4.3774 -4.3723 -4.3723 -4.1807 -4.1807 -4.1770 -4.1770 -1.7238 -1.7238 -1.7198 -1.7198 -1.4962 -1.4962 -1.4907 -1.4907 -1.0988 -1.0988 -1.0967 -1.0967 -0.7503 -0.7503 -0.7393 -0.7393 -0.3383 -0.3383 -0.3284 -0.3284 0.5226 0.5226 0.5270 0.5270 0.9150 0.9150 0.9225 0.9225 1.2383 1.2383 1.2419 1.2419 8.4759 8.4759 8.4778 8.4778 10.7366 10.7367 10.7412 10.7412 10.9732 10.9732 10.9766 10.9766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.0000 ( 6339 PWs) bands (ev): -18.1244 -18.1244 -17.6420 -17.6420 -17.2533 -17.2532 -16.6011 -16.6008 -16.1513 -16.1501 -16.1319 -16.1294 -16.0767 -16.0743 -16.0714 -16.0703 -7.8512 -7.8511 -6.7718 -6.7711 -5.9447 -5.9447 -5.0110 -5.0109 -4.4576 -4.4526 -4.2647 -4.2597 -4.1736 -4.1711 -3.9527 -3.9508 -1.9828 -1.9778 -1.7435 -1.7379 -1.5901 -1.5867 -1.3791 -1.3764 -1.1118 -1.1107 -0.9916 -0.9867 -0.8703 -0.8642 -0.6979 -0.6882 -0.4635 -0.4590 -0.1019 -0.0982 0.0894 0.0937 0.5099 0.5117 0.7811 0.7836 0.9260 0.9334 1.0615 1.0672 1.1918 1.1971 8.2994 8.2997 9.8306 9.8334 10.1979 10.2010 10.2145 10.2158 10.8545 10.8593 11.4053 11.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333-0.1791 ( 6336 PWs) bands (ev): -18.0794 -18.0793 -17.7692 -17.7690 -17.1076 -17.1072 -16.6808 -16.6803 -16.1351 -16.1343 -16.1272 -16.1245 -16.0796 -16.0778 -16.0738 -16.0732 -7.7479 -7.7478 -7.0507 -7.0502 -5.6610 -5.6604 -5.0554 -5.0542 -4.4288 -4.4262 -4.2496 -4.2471 -4.2251 -4.2218 -4.0210 -4.0186 -1.9903 -1.9874 -1.6442 -1.6420 -1.6068 -1.6039 -1.4659 -1.4614 -1.1633 -1.1608 -1.0247 -1.0228 -0.8223 -0.8190 -0.6412 -0.6390 -0.3492 -0.3434 -0.1642 -0.1614 0.1240 0.1250 0.4415 0.4423 0.6879 0.6903 0.8600 0.8634 1.1057 1.1066 1.3135 1.3145 8.4906 8.4909 9.5240 9.5280 10.2331 10.2352 10.4237 10.4252 10.7798 10.7858 11.2406 11.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3333-0.1791 ( 6336 PWs) bands (ev): -18.0794 -18.0793 -17.7692 -17.7690 -17.1076 -17.1072 -16.6808 -16.6803 -16.1351 -16.1343 -16.1272 -16.1245 -16.0796 -16.0778 -16.0738 -16.0732 -7.7479 -7.7478 -7.0507 -7.0502 -5.6610 -5.6604 -5.0554 -5.0542 -4.4288 -4.4262 -4.2496 -4.2471 -4.2251 -4.2218 -4.0210 -4.0186 -1.9903 -1.9874 -1.6442 -1.6420 -1.6068 -1.6039 -1.4659 -1.4614 -1.1633 -1.1608 -1.0247 -1.0228 -0.8223 -0.8190 -0.6412 -0.6390 -0.3492 -0.3434 -0.1642 -0.1614 0.1240 0.1250 0.4415 0.4423 0.6879 0.6903 0.8600 0.8634 1.1057 1.1066 1.3135 1.3145 8.4906 8.4909 9.5240 9.5280 10.2331 10.2352 10.4237 10.4252 10.7798 10.7858 11.2406 11.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1791 ( 6336 PWs) bands (ev): -18.0794 -18.0793 -17.7692 -17.7690 -17.1076 -17.1072 -16.6808 -16.6803 -16.1351 -16.1343 -16.1272 -16.1245 -16.0796 -16.0778 -16.0738 -16.0732 -7.7479 -7.7478 -7.0507 -7.0502 -5.6610 -5.6604 -5.0554 -5.0542 -4.4288 -4.4262 -4.2496 -4.2471 -4.2251 -4.2218 -4.0210 -4.0186 -1.9903 -1.9874 -1.6442 -1.6420 -1.6068 -1.6039 -1.4659 -1.4614 -1.1633 -1.1608 -1.0247 -1.0228 -0.8223 -0.8190 -0.6412 -0.6390 -0.3492 -0.3434 -0.1642 -0.1614 0.1240 0.1250 0.4415 0.4423 0.6879 0.6903 0.8600 0.8634 1.1057 1.1066 1.3135 1.3145 8.4906 8.4909 9.5240 9.5280 10.2331 10.2352 10.4237 10.4252 10.7798 10.7858 11.2406 11.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3333 0.3583 ( 6344 PWs) bands (ev): -17.9518 -17.9518 -17.9516 -17.9516 -16.8738 -16.8738 -16.8731 -16.8731 -16.1209 -16.1209 -16.1191 -16.1191 -16.0806 -16.0806 -16.0790 -16.0790 -7.4584 -7.4584 -7.4577 -7.4577 -5.2686 -5.2686 -5.2668 -5.2668 -4.3411 -4.3411 -4.3380 -4.3380 -4.1587 -4.1587 -4.1567 -4.1567 -1.8766 -1.8766 -1.8743 -1.8743 -1.4287 -1.4287 -1.4258 -1.4258 -1.2060 -1.2060 -1.2044 -1.2044 -0.6475 -0.6475 -0.6378 -0.6377 -0.2681 -0.2681 -0.2591 -0.2591 0.2944 0.2944 0.2985 0.2985 0.6642 0.6642 0.6707 0.6707 1.2978 1.2978 1.2993 1.2993 8.9791 8.9791 8.9815 8.9815 10.3651 10.3651 10.3686 10.3686 10.9684 10.9684 10.9731 10.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5000-0.1791 ( 6334 PWs) bands (ev): -17.8847 -17.8847 -17.8846 -17.8846 -16.9507 -16.9507 -16.9506 -16.9506 -16.1403 -16.1403 -16.1387 -16.1387 -16.0793 -16.0793 -16.0776 -16.0776 -7.3109 -7.3109 -7.3104 -7.3104 -5.3709 -5.3709 -5.3694 -5.3694 -4.2933 -4.2933 -4.2889 -4.2889 -4.1262 -4.1262 -4.1226 -4.1226 -1.8992 -1.8992 -1.8966 -1.8966 -1.5150 -1.5150 -1.5114 -1.5114 -1.1215 -1.1215 -1.1148 -1.1148 -0.6156 -0.6156 -0.6095 -0.6095 -0.4359 -0.4359 -0.4277 -0.4277 0.3960 0.3960 0.4019 0.4019 0.5519 0.5519 0.5577 0.5577 1.2339 1.2339 1.2352 1.2352 9.3309 9.3309 9.3326 9.3326 10.0647 10.0647 10.0698 10.0698 10.9421 10.9421 10.9497 10.9497 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 0.3333-0.0000 ( 6322 PWs) bands (ev): -17.9500 -17.9500 -17.4498 -17.4483 -17.4386 -17.4372 -16.8396 -16.8394 -16.1526 -16.1513 -16.1381 -16.1357 -16.1023 -16.1000 -16.0976 -16.0965 -7.4192 -7.4191 -6.3934 -6.3883 -6.2933 -6.2887 -5.3573 -5.3571 -4.2950 -4.2909 -4.1295 -4.1264 -4.0913 -4.0887 -3.9259 -3.9248 -1.9202 -1.9090 -1.7839 -1.7724 -1.6833 -1.6830 -1.4362 -1.4359 -1.1302 -1.1215 -1.0284 -1.0238 -1.0226 -1.0190 -0.6988 -0.6983 -0.6197 -0.6182 -0.0270 -0.0237 0.0511 0.0534 0.5667 0.5702 0.6538 0.6589 0.8288 0.8326 0.9087 0.9162 1.0001 1.0079 8.8727 8.8729 9.9809 9.9872 10.1314 10.1340 10.3953 10.3965 11.1763 11.1837 11.3232 11.3235 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 0.3333-0.1791 ( 6349 PWs) bands (ev): -17.9127 -17.9126 -17.6425 -17.6423 -17.2329 -17.2327 -16.8945 -16.8942 -16.1428 -16.1416 -16.1344 -16.1314 -16.1065 -16.1040 -16.1020 -16.1011 -7.3385 -7.3385 -6.7651 -6.7644 -5.9060 -5.9053 -5.3947 -5.3940 -4.2805 -4.2776 -4.1630 -4.1605 -4.1009 -4.0984 -3.9774 -3.9758 -1.9890 -1.9854 -1.7292 -1.7254 -1.5902 -1.5858 -1.5586 -1.5520 -1.2183 -1.2158 -1.1322 -1.1254 -0.8590 -0.8563 -0.5540 -0.5527 -0.4198 -0.4182 -0.1701 -0.1676 0.1949 0.1953 0.2843 0.2847 0.5143 0.5165 0.8351 0.8374 1.0150 1.0155 1.0762 1.0781 9.0387 9.0391 9.8380 9.8421 10.1793 10.1796 10.4407 10.4423 11.1066 11.1158 11.2759 11.2787 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 = 0.3333-0.3333-0.1791 ( 6349 PWs) bands (ev): -17.9127 -17.9126 -17.6425 -17.6423 -17.2329 -17.2327 -16.8945 -16.8942 -16.1428 -16.1415 -16.1344 -16.1314 -16.1065 -16.1040 -16.1020 -16.1011 -7.3385 -7.3385 -6.7651 -6.7644 -5.9060 -5.9053 -5.3947 -5.3940 -4.2805 -4.2776 -4.1630 -4.1605 -4.1009 -4.0984 -3.9774 -3.9758 -1.9890 -1.9854 -1.7292 -1.7254 -1.5902 -1.5858 -1.5586 -1.5520 -1.2183 -1.2158 -1.1322 -1.1254 -0.8590 -0.8563 -0.5540 -0.5527 -0.4197 -0.4182 -0.1701 -0.1676 0.1949 0.1953 0.2843 0.2847 0.5143 0.5165 0.8351 0.8374 1.0150 1.0155 1.0762 1.0781 9.0387 9.0391 9.8380 9.8421 10.1793 10.1796 10.4407 10.4423 11.1066 11.1158 11.2759 11.2787 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 0.3333 0.3583 ( 6350 PWs) bands (ev): -17.8056 -17.8056 -17.8054 -17.8054 -17.0387 -17.0387 -17.0381 -17.0381 -16.1291 -16.1291 -16.1274 -16.1274 -16.1110 -16.1110 -16.1094 -16.1094 -7.1099 -7.1099 -7.1092 -7.1092 -5.5643 -5.5643 -5.5630 -5.5630 -4.2337 -4.2337 -4.2321 -4.2321 -4.0673 -4.0673 -4.0663 -4.0663 -1.9300 -1.9300 -1.9277 -1.9277 -1.4316 -1.4316 -1.4291 -1.4291 -1.3295 -1.3295 -1.3251 -1.3251 -0.5863 -0.5863 -0.5792 -0.5792 -0.1291 -0.1291 -0.1227 -0.1227 0.0285 0.0285 0.0312 0.0312 0.6085 0.6085 0.6145 0.6145 1.1258 1.1258 1.1278 1.1278 9.4451 9.4451 9.4477 9.4477 10.3346 10.3346 10.3363 10.3363 11.1964 11.1964 11.2013 11.2014 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 0.5000-0.1791 ( 6352 PWs) bands (ev): -17.6999 -17.6999 -17.6998 -17.6998 -17.1557 -17.1557 -17.1555 -17.1555 -16.1439 -16.1439 -16.1421 -16.1421 -16.1126 -16.1126 -16.1107 -16.1107 -6.8772 -6.8772 -6.8763 -6.8763 -5.7889 -5.7889 -5.7873 -5.7873 -4.1586 -4.1586 -4.1559 -4.1559 -4.0035 -4.0035 -4.0011 -4.0011 -1.8878 -1.8878 -1.8840 -1.8840 -1.5794 -1.5794 -1.5730 -1.5730 -1.2283 -1.2283 -1.2217 -1.2217 -0.7668 -0.7668 -0.7634 -0.7634 -0.2811 -0.2811 -0.2800 -0.2800 0.2310 0.2310 0.2340 0.2340 0.6120 0.6120 0.6137 0.6137 1.0057 1.0057 1.0071 1.0071 9.6965 9.6965 9.6985 9.6985 10.2158 10.2158 10.2197 10.2197 11.2998 11.2998 11.3062 11.3062 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 4.1797 ev ! total energy = -301.30764865 Ry Harris-Foulkes estimate = -301.30764866 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.37558988 Ry hartree contribution = 131.97138296 Ry xc contribution = -81.82832870 Ry ewald contribution = -151.07511303 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SiO2.save init_run : 9.33s CPU 20.70s WALL ( 1 calls) electrons : 548.08s CPU 557.97s WALL ( 1 calls) Called by init_run: wfcinit : 8.03s CPU 9.58s WALL ( 1 calls) potinit : 0.31s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 495.57s CPU 503.31s WALL ( 18 calls) sum_band : 49.63s CPU 50.12s WALL ( 18 calls) v_of_rho : 0.29s CPU 1.09s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.27s CPU 0.74s WALL ( 19 calls) newd : 2.20s CPU 2.47s WALL ( 19 calls) mix_rho : 0.32s CPU 1.22s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.75s WALL ( 1739 calls) cegterg : 486.82s CPU 494.36s WALL ( 846 calls) Called by sum_band: sum_band:bec : 2.63s CPU 2.85s WALL ( 846 calls) addusdens : 0.89s CPU 0.92s WALL ( 18 calls) Called by *egterg: h_psi : 252.60s CPU 256.38s WALL ( 3549 calls) s_psi : 19.00s CPU 19.17s WALL ( 3549 calls) g_psi : 0.54s CPU 0.56s WALL ( 2656 calls) cdiaghg : 133.96s CPU 133.45s WALL ( 3502 calls) cegterg:over : 41.20s CPU 40.82s WALL ( 2656 calls) cegterg:upda : 11.38s CPU 12.09s WALL ( 2656 calls) cegterg:last : 6.54s CPU 6.83s WALL ( 940 calls) Called by h_psi: h_psi:vloc : 205.51s CPU 207.69s WALL ( 3549 calls) h_psi:vnl : 46.72s CPU 48.07s WALL ( 3549 calls) add_vuspsi : 15.93s CPU 16.92s WALL ( 3549 calls) General routines calbec : 40.58s CPU 40.77s WALL ( 4395 calls) fft : 0.66s CPU 1.45s WALL ( 573 calls) ffts : 0.06s CPU 0.06s WALL ( 148 calls) fftw : 228.69s CPU 229.62s WALL ( 917780 calls) interpolate : 0.22s CPU 0.26s WALL ( 148 calls) Parallel routines fft_scatter : 134.71s CPU 132.57s WALL ( 918501 calls) PWSCF : 9m29.29s CPU 10m23.12s WALL This run was terminated on: 21:51:25 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=