Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:26:45 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 49 14 5873 2586 397 Max 86 50 15 5878 2608 402 Sum 3077 1789 513 211475 93475 14351 bravais-lattice index = 14 lattice parameter (alat) = 6.9279 a.u. unit-cell volume = 2148.2674 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.927943 celldm(2)= 2.484437 celldm(3)= 2.600443 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 2.484437 0.000000 ) a(3) = ( 0.000000 0.000000 2.600443 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.402506 -0.000000 ) b(3) = ( 0.000000 0.000000 0.384550 ) PseudoPot. # 1 for O read from file: /users/gautes/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: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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, 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) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.2422186 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3002215 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.2422186 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3002215 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.2422186 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3002215 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.2422186 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3002215 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1281833), wk = 0.0277778 k( 3) = ( 0.0000000 0.1341685 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1341685 0.1281833), wk = 0.0555556 k( 5) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0277778 k( 6) = ( 0.1250000 -0.0000000 0.1281833), wk = 0.0555556 k( 7) = ( 0.1250000 0.1341685 -0.0000000), wk = 0.0555556 k( 8) = ( 0.1250000 0.1341685 0.1281833), wk = 0.1111111 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( 0.2500000 -0.0000000 0.1281833), wk = 0.0555556 k( 11) = ( 0.2500000 0.1341685 -0.0000000), wk = 0.0555556 k( 12) = ( 0.2500000 0.1341685 0.1281833), wk = 0.1111111 k( 13) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3750000 -0.0000000 0.1281833), wk = 0.0555556 k( 15) = ( 0.3750000 0.1341685 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3750000 0.1341685 0.1281833), wk = 0.1111111 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 18) = ( -0.5000000 0.0000000 0.1281833), wk = 0.0277778 k( 19) = ( -0.5000000 0.1341685 0.0000000), wk = 0.0277778 k( 20) = ( -0.5000000 0.1341685 0.1281833), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0277778 k( 6) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.1250000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3750000 0.3333333 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3750000 0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 19) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0277778 k( 20) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 Dense grid: 211475 G-vectors FFT dimensions: ( 40, 100, 108) Smooth grid: 93475 G-vectors FFT dimensions: ( 32, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 688, 154) NL pseudopotentials 2.60 Mb ( 344, 496) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 5878) G-vector shells 0.02 Mb ( 2884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.47 Mb ( 688, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.33 Mb ( 496, 2, 154) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.99557, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 35.9 secs total energy = -607.80969144 Ry Harris-Foulkes estimate = -613.14959721 Ry estimated scf accuracy < 7.41400508 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 4.0 total cpu time spent up to now is 63.2 secs total energy = -609.12746287 Ry Harris-Foulkes estimate = -612.77311166 Ry estimated scf accuracy < 7.68467872 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 1.2 total cpu time spent up to now is 77.9 secs total energy = -610.14606926 Ry Harris-Foulkes estimate = -610.31371875 Ry estimated scf accuracy < 0.63753409 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 5.0 total cpu time spent up to now is 108.0 secs total energy = -610.86339830 Ry Harris-Foulkes estimate = -611.02656468 Ry estimated scf accuracy < 0.31771111 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 3.4 total cpu time spent up to now is 125.0 secs total energy = -610.89991462 Ry Harris-Foulkes estimate = -610.90980181 Ry estimated scf accuracy < 0.01895467 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.48E-05, avg # of iterations = 7.1 total cpu time spent up to now is 158.3 secs total energy = -610.93986798 Ry Harris-Foulkes estimate = -610.95323984 Ry estimated scf accuracy < 0.06783514 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.8 total cpu time spent up to now is 175.3 secs total energy = -610.92573031 Ry Harris-Foulkes estimate = -610.94078333 Ry estimated scf accuracy < 0.03811041 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 4.4 total cpu time spent up to now is 202.9 secs total energy = -610.93391922 Ry Harris-Foulkes estimate = -610.93404289 Ry estimated scf accuracy < 0.00036720 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.87E-07, avg # of iterations = 5.0 total cpu time spent up to now is 222.9 secs total energy = -610.93394740 Ry Harris-Foulkes estimate = -610.93397063 Ry estimated scf accuracy < 0.00010304 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-08, avg # of iterations = 5.2 total cpu time spent up to now is 250.3 secs total energy = -610.93394094 Ry Harris-Foulkes estimate = -610.93398860 Ry estimated scf accuracy < 0.00010449 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-08, avg # of iterations = 2.4 total cpu time spent up to now is 266.0 secs total energy = -610.93394178 Ry Harris-Foulkes estimate = -610.93394938 Ry estimated scf accuracy < 0.00001595 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 4.0 total cpu time spent up to now is 293.8 secs total energy = -610.93395737 Ry Harris-Foulkes estimate = -610.93396105 Ry estimated scf accuracy < 0.00001027 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-09, avg # of iterations = 1.2 total cpu time spent up to now is 308.6 secs total energy = -610.93395603 Ry Harris-Foulkes estimate = -610.93395779 Ry estimated scf accuracy < 0.00000321 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 332.2 secs total energy = -610.93395820 Ry Harris-Foulkes estimate = -610.93395846 Ry estimated scf accuracy < 0.00000148 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 346.9 secs total energy = -610.93395780 Ry Harris-Foulkes estimate = -610.93395822 Ry estimated scf accuracy < 0.00000094 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 366.2 secs total energy = -610.93395804 Ry Harris-Foulkes estimate = -610.93395805 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 4.0 total cpu time spent up to now is 394.1 secs total energy = -610.93395805 Ry Harris-Foulkes estimate = -610.93395805 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 1.4 total cpu time spent up to now is 409.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11673 PWs) bands (ev): -17.7623 -17.7623 -17.4321 -17.4321 -17.0258 -17.0258 -16.6382 -16.6382 -16.6053 -16.6053 -16.0862 -16.0862 -15.8450 -15.8450 -15.5552 -15.5552 -15.5309 -15.5309 -15.3534 -15.3534 -15.2625 -15.2625 -15.1063 -15.1063 -13.6951 -13.6951 -13.5083 -13.5083 -13.4557 -13.4557 -13.3660 -13.3660 -7.3158 -7.3158 -6.1351 -6.1351 -5.9757 -5.9757 -5.7518 -5.7518 -4.7179 -4.7179 -4.6628 -4.6628 -4.3820 -4.3820 -3.9572 -3.9572 -3.6918 -3.6918 -3.4584 -3.4584 -3.4216 -3.4216 -2.9290 -2.9290 -1.7863 -1.7863 -1.6928 -1.6928 -1.6537 -1.6537 -1.4511 -1.4511 -1.2931 -1.2931 -1.0167 -1.0167 -0.7901 -0.7901 -0.7638 -0.7638 -0.7270 -0.7270 -0.5392 -0.5392 -0.4579 -0.4579 -0.3534 -0.3534 -0.3433 -0.3433 0.1176 0.1176 0.1373 0.1373 0.3009 0.3009 0.3320 0.3320 0.3440 0.3440 0.4137 0.4137 0.5069 0.5069 0.7423 0.7423 0.8298 0.8298 0.8990 0.8990 1.1547 1.1547 1.2240 1.2240 1.3214 1.3214 1.5039 1.5039 2.0100 2.0100 2.0475 2.0475 2.1404 2.1404 2.1828 2.1828 2.2867 2.2867 3.4610 3.4610 3.5640 3.5640 3.8817 3.8817 3.8839 3.8839 4.7871 4.7871 6.0508 6.0508 6.8752 6.8752 7.1472 7.1472 7.3720 7.3720 8.9274 8.9274 9.2479 9.2479 10.0479 10.0479 10.3940 10.3940 11.0443 11.0443 11.1433 11.1433 11.1785 11.1785 11.4099 11.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1282 ( 11741 PWs) bands (ev): -17.6993 -17.6993 -17.5417 -17.5417 -16.9495 -16.9495 -16.7526 -16.7526 -16.4846 -16.4846 -16.2201 -16.2201 -15.6570 -15.6570 -15.5489 -15.5489 -15.5364 -15.5364 -15.3789 -15.3789 -15.2775 -15.2775 -15.1578 -15.1578 -13.6494 -13.6494 -13.5562 -13.5562 -13.4367 -13.4367 -13.3922 -13.3922 -7.1050 -7.1050 -6.5932 -6.5932 -5.7530 -5.7530 -5.3419 -5.3419 -5.2063 -5.2063 -4.8906 -4.8906 -4.0313 -4.0313 -3.7795 -3.7795 -3.7676 -3.7676 -3.5231 -3.5231 -3.3607 -3.3607 -3.1080 -3.1080 -1.8661 -1.8661 -1.7765 -1.7765 -1.4873 -1.4873 -1.4088 -1.4088 -1.3318 -1.3318 -1.2045 -1.2045 -0.7803 -0.7803 -0.7509 -0.7509 -0.6530 -0.6530 -0.5553 -0.5553 -0.4527 -0.4527 -0.3869 -0.3869 -0.2069 -0.2069 -0.0163 -0.0163 0.2240 0.2240 0.3105 0.3105 0.3823 0.3823 0.3935 0.3935 0.5678 0.5678 0.6187 0.6187 0.6818 0.6818 0.7580 0.7580 1.0267 1.0267 1.2405 1.2405 1.2418 1.2418 1.2687 1.2687 1.5520 1.5520 2.0110 2.0110 2.0294 2.0294 2.0664 2.0664 2.0747 2.0747 2.1114 2.1114 3.5520 3.5520 3.6245 3.6245 3.7589 3.7589 3.7808 3.7808 5.1092 5.1092 5.9228 5.9228 6.2878 6.2878 6.8883 6.8883 8.1254 8.1254 8.9291 8.9291 9.5737 9.5737 10.2992 10.2992 10.4424 10.4424 10.5627 10.5627 11.1574 11.1574 11.1740 11.1740 11.2801 11.2801 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1342-0.0000 ( 11714 PWs) bands (ev): -17.7047 -17.7047 -17.5537 -17.5537 -16.8834 -16.8834 -16.6873 -16.6873 -16.5583 -16.5583 -16.3331 -16.3331 -15.5536 -15.5536 -15.5480 -15.5480 -15.5354 -15.5354 -15.3305 -15.3305 -15.2850 -15.2850 -15.2348 -15.2348 -13.6594 -13.6594 -13.5758 -13.5758 -13.4130 -13.4130 -13.3779 -13.3779 -7.1000 -7.1000 -6.5497 -6.5497 -5.9190 -5.9190 -5.3353 -5.3353 -5.2625 -5.2625 -4.8664 -4.8664 -3.9120 -3.9120 -3.7919 -3.7919 -3.7111 -3.7111 -3.4167 -3.4167 -3.3846 -3.3846 -3.1372 -3.1372 -1.7499 -1.7499 -1.6830 -1.6830 -1.6004 -1.6004 -1.3984 -1.3984 -1.3326 -1.3326 -1.1063 -1.1063 -0.7726 -0.7726 -0.7378 -0.7378 -0.7091 -0.7091 -0.5661 -0.5661 -0.5518 -0.5518 -0.4979 -0.4979 -0.0764 -0.0764 0.1121 0.1121 0.1346 0.1346 0.2084 0.2084 0.2639 0.2639 0.2879 0.2879 0.4459 0.4459 0.6442 0.6442 0.6892 0.6892 0.8154 0.8154 0.8981 0.8981 1.1716 1.1716 1.1859 1.1859 1.2704 1.2704 1.6933 1.6933 1.9588 1.9588 2.0418 2.0418 2.1023 2.1023 2.1969 2.1969 2.2492 2.2492 3.4896 3.4896 3.5412 3.5412 3.8799 3.8799 3.8812 3.8812 5.0217 5.0217 5.5903 5.5903 6.9699 6.9699 7.2085 7.2085 7.7099 7.7099 8.5277 8.5277 9.6093 9.6093 10.1641 10.1641 10.2609 10.2609 10.3820 10.3820 11.0323 11.0323 11.2396 11.2396 11.5109 11.5109 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1342 0.1282 ( 11701 PWs) bands (ev): -17.6613 -17.6613 -17.5816 -17.5816 -16.9308 -16.9308 -16.8326 -16.8326 -16.3874 -16.3874 -16.2484 -16.2484 -15.6099 -15.6099 -15.5468 -15.5468 -15.5347 -15.5347 -15.4596 -15.4596 -15.2343 -15.2343 -15.1739 -15.1739 -13.6343 -13.6343 -13.5896 -13.5896 -13.4193 -13.4193 -13.3992 -13.3992 -6.9174 -6.9174 -6.5774 -6.5774 -6.0174 -6.0174 -5.6674 -5.6674 -5.0063 -5.0063 -4.7697 -4.7697 -4.0309 -4.0309 -3.8981 -3.8981 -3.5347 -3.5347 -3.4149 -3.4149 -3.3552 -3.3552 -3.2136 -3.2136 -1.8601 -1.8601 -1.8117 -1.8117 -1.4337 -1.4337 -1.3517 -1.3517 -1.3360 -1.3360 -1.2264 -1.2264 -0.8095 -0.8095 -0.7837 -0.7837 -0.6218 -0.6218 -0.5837 -0.5837 -0.5367 -0.5367 -0.5162 -0.5162 -0.0206 -0.0206 0.0256 0.0256 0.2554 0.2554 0.3057 0.3057 0.3734 0.3734 0.3772 0.3772 0.4902 0.4902 0.5072 0.5072 0.7726 0.7726 0.8953 0.8953 0.9419 0.9419 1.0856 1.0856 1.2814 1.2814 1.3359 1.3359 1.6194 1.6194 1.8275 1.8275 2.0577 2.0577 2.0924 2.0924 2.1214 2.1214 2.1450 2.1450 3.5673 3.5673 3.6038 3.6038 3.7641 3.7641 3.7751 3.7751 5.2736 5.2736 5.6576 5.6576 6.4356 6.4356 6.7150 6.7150 8.4761 8.4761 9.1090 9.1090 9.3548 9.3548 10.0164 10.0164 10.3392 10.3392 10.3902 10.3902 11.0453 11.0453 11.1415 11.1415 11.5206 11.5206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 11711 PWs) bands (ev): -17.6869 -17.6869 -17.3448 -17.3448 -16.9529 -16.9529 -16.6382 -16.6382 -16.4987 -16.4987 -16.0759 -16.0759 -15.8356 -15.8356 -15.5413 -15.5413 -15.5193 -15.5193 -15.3474 -15.3474 -15.2434 -15.2434 -15.0989 -15.0989 -13.8610 -13.8610 -13.6621 -13.6621 -13.6018 -13.6018 -13.5019 -13.5019 -7.2286 -7.2286 -6.2707 -6.2707 -5.9647 -5.9647 -5.6434 -5.6434 -4.8205 -4.8205 -4.5292 -4.5292 -4.3953 -4.3953 -4.0141 -4.0141 -3.5396 -3.5396 -3.4882 -3.4882 -3.4736 -3.4736 -2.9484 -2.9484 -1.7635 -1.7635 -1.7093 -1.7093 -1.6808 -1.6808 -1.4197 -1.4197 -1.3967 -1.3967 -1.2793 -1.2793 -1.2571 -1.2571 -1.0621 -1.0621 -0.7096 -0.7096 -0.6491 -0.6491 -0.2367 -0.2367 -0.1849 -0.1849 -0.1622 -0.1622 -0.1114 -0.1114 0.0995 0.0995 0.1654 0.1654 0.3338 0.3338 0.3401 0.3401 0.3536 0.3536 0.5875 0.5875 0.7976 0.7976 0.9485 0.9485 1.0060 1.0060 1.1188 1.1188 1.3470 1.3470 1.4669 1.4669 1.6297 1.6297 1.8683 1.8683 2.0153 2.0153 2.0391 2.0391 2.2662 2.2662 2.3573 2.3573 3.4742 3.4742 3.7034 3.7034 3.8352 3.8352 3.9167 3.9167 5.1976 5.1976 6.2711 6.2711 6.9219 6.9219 7.1408 7.1408 7.7516 7.7516 8.7950 8.7950 9.2561 9.2561 10.1832 10.1832 10.4582 10.4582 10.6845 10.6845 11.3207 11.3210 11.3525 11.3525 11.4598 11.4598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1282 ( 11700 PWs) bands (ev): -17.6229 -17.6229 -17.4608 -17.4608 -16.8752 -16.8752 -16.6749 -16.6749 -16.4642 -16.4642 -16.2061 -16.2061 -15.6396 -15.6396 -15.5335 -15.5335 -15.5253 -15.5253 -15.3570 -15.3570 -15.2721 -15.2721 -15.1518 -15.1518 -13.8124 -13.8124 -13.7134 -13.7134 -13.5803 -13.5803 -13.5306 -13.5306 -7.0344 -7.0344 -6.5875 -6.5875 -5.7610 -5.7610 -5.4789 -5.4789 -5.0064 -5.0064 -4.9505 -4.9505 -3.9916 -3.9916 -3.9290 -3.9290 -3.5925 -3.5925 -3.5564 -3.5564 -3.3660 -3.3660 -3.1175 -3.1175 -1.8718 -1.8718 -1.7820 -1.7820 -1.5719 -1.5719 -1.5400 -1.5400 -1.3890 -1.3890 -1.1958 -1.1958 -1.1567 -1.1567 -1.1200 -1.1200 -0.6653 -0.6653 -0.6358 -0.6358 -0.2315 -0.2315 -0.1970 -0.1970 -0.1459 -0.1459 -0.1122 -0.1122 -0.0396 -0.0396 0.0400 0.0400 0.4140 0.4140 0.4475 0.4475 0.6141 0.6141 0.7216 0.7216 0.7454 0.7454 1.0323 1.0323 1.0581 1.0581 1.1871 1.1871 1.2672 1.2672 1.5196 1.5196 1.5669 1.5669 1.8953 1.8953 1.9923 1.9923 2.0422 2.0422 2.0757 2.0757 2.2221 2.2221 3.5417 3.5417 3.7163 3.7163 3.7451 3.7451 3.8499 3.8499 5.4495 5.4495 6.1074 6.1074 6.5119 6.5119 7.1416 7.1416 8.0849 8.0849 8.9081 8.9081 9.4446 9.4446 10.1596 10.1596 10.5309 10.5309 10.5830 10.5830 11.2744 11.2744 11.3340 11.3343 11.3589 11.3590 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1342-0.0000 ( 11708 PWs) bands (ev): -17.6280 -17.6280 -17.4726 -17.4726 -16.8039 -16.8039 -16.6178 -16.6178 -16.5253 -16.5253 -16.3195 -16.3195 -15.5583 -15.5583 -15.5250 -15.5250 -15.5218 -15.5218 -15.3226 -15.3226 -15.2682 -15.2682 -15.2249 -15.2249 -13.8232 -13.8232 -13.7342 -13.7342 -13.5547 -13.5547 -13.5152 -13.5152 -7.0145 -7.0145 -6.4734 -6.4734 -6.0713 -6.0713 -5.5991 -5.5991 -4.9892 -4.9892 -4.6756 -4.6756 -3.9636 -3.9636 -3.9588 -3.9588 -3.6478 -3.6478 -3.4796 -3.4796 -3.3174 -3.3174 -3.1070 -3.1070 -1.7637 -1.7637 -1.7563 -1.7563 -1.4788 -1.4788 -1.3949 -1.3949 -1.3784 -1.3784 -1.3359 -1.3359 -1.3115 -1.3115 -1.1651 -1.1651 -0.6865 -0.6865 -0.6836 -0.6836 -0.2081 -0.2081 -0.1995 -0.1995 -0.0653 -0.0653 -0.0564 -0.0564 0.0907 0.0907 0.1804 0.1804 0.1871 0.1871 0.2734 0.2734 0.3645 0.3645 0.5104 0.5104 0.8754 0.8754 0.9121 0.9121 1.1359 1.1359 1.1415 1.1415 1.3063 1.3063 1.3313 1.3313 1.7830 1.7830 1.9033 1.9033 1.9808 1.9808 1.9901 1.9901 2.2763 2.2763 2.3292 2.3292 3.5166 3.5166 3.6225 3.6225 3.8754 3.8754 3.9070 3.9070 5.3992 5.3992 5.8888 5.8888 7.0148 7.0148 7.2010 7.2010 7.9593 7.9593 8.5199 8.5199 9.5967 9.5967 10.1848 10.1848 10.4047 10.4047 10.4189 10.4189 11.1514 11.1515 11.2737 11.2737 11.5461 11.5461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1342 0.1282 ( 11712 PWs) bands (ev): -17.5838 -17.5838 -17.5009 -17.5009 -16.8680 -16.8680 -16.7562 -16.7562 -16.3685 -16.3685 -16.2136 -16.2136 -15.6052 -15.6052 -15.5304 -15.5304 -15.5230 -15.5230 -15.4414 -15.4414 -15.2252 -15.2252 -15.1631 -15.1631 -13.8024 -13.8024 -13.7437 -13.7437 -13.5630 -13.5630 -13.5366 -13.5366 -6.8429 -6.8429 -6.5073 -6.5073 -6.1378 -6.1378 -5.6307 -5.6307 -5.1830 -5.1830 -4.4648 -4.4648 -4.0676 -4.0676 -3.8738 -3.8738 -3.6884 -3.6884 -3.4522 -3.4522 -3.3852 -3.3852 -3.0754 -3.0754 -1.9948 -1.9948 -1.6316 -1.6316 -1.5439 -1.5439 -1.4559 -1.4559 -1.3779 -1.3779 -1.3211 -1.3211 -1.2116 -1.2116 -1.1545 -1.1545 -0.7007 -0.7007 -0.5921 -0.5921 -0.2711 -0.2711 -0.1840 -0.1840 -0.1254 -0.1254 -0.1165 -0.1165 -0.0733 -0.0733 0.2360 0.2360 0.2664 0.2664 0.5080 0.5080 0.6012 0.6012 0.6175 0.6175 0.7894 0.7894 0.9333 0.9333 1.1168 1.1168 1.2379 1.2379 1.2775 1.2775 1.4306 1.4306 1.6439 1.6439 1.8294 1.8294 1.9717 1.9717 2.0597 2.0597 2.1453 2.1453 2.2078 2.2078 3.5694 3.5694 3.6510 3.6510 3.7853 3.7853 3.8421 3.8421 5.5725 5.5725 5.9979 5.9979 6.4475 6.4475 7.0682 7.0682 8.2909 8.2909 9.1423 9.1423 9.3206 9.3206 9.9301 9.9301 10.4670 10.4670 10.5962 10.5962 11.0996 11.0996 11.2171 11.2171 11.4720 11.4720 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11715 PWs) bands (ev): -17.4818 -17.4818 -17.0991 -17.0991 -16.7552 -16.7552 -16.6093 -16.6093 -16.2244 -16.2244 -16.0525 -16.0525 -15.8157 -15.8157 -15.5031 -15.5031 -15.4904 -15.4904 -15.3375 -15.3375 -15.1840 -15.1840 -15.0811 -15.0811 -14.2903 -14.2903 -14.0431 -14.0431 -13.9984 -13.9984 -13.8614 -13.8614 -7.0105 -7.0105 -6.5013 -6.5013 -5.9222 -5.9222 -5.3538 -5.3538 -5.0669 -5.0669 -4.4279 -4.4279 -4.1662 -4.1662 -4.1234 -4.1234 -3.7800 -3.7800 -3.5684 -3.5684 -3.1242 -3.1242 -3.0260 -3.0260 -1.9127 -1.9127 -1.8967 -1.8967 -1.7995 -1.7995 -1.7943 -1.7943 -1.6918 -1.6918 -1.4517 -1.4517 -1.3557 -1.3557 -1.2297 -1.2297 -0.8781 -0.8781 -0.8605 -0.8605 -0.6450 -0.6450 -0.4032 -0.4032 -0.2919 -0.2919 0.0024 0.0024 0.1140 0.1140 0.1468 0.1468 0.2914 0.2914 0.3769 0.3769 0.4078 0.4078 0.7483 0.7483 0.9121 0.9121 1.0087 1.0087 1.1558 1.1558 1.3905 1.3905 1.4892 1.4892 1.5200 1.5200 1.9463 1.9463 1.9942 1.9942 2.0402 2.0402 2.0757 2.0757 2.2619 2.2619 2.4598 2.4598 3.5219 3.5219 3.7560 3.7560 3.9217 3.9217 4.0265 4.0265 6.1460 6.1460 6.8021 6.8021 6.8645 6.8645 7.2768 7.2768 8.4777 8.4777 8.7853 8.7853 9.2067 9.2067 9.8417 9.8417 10.5677 10.5677 10.7051 10.7051 10.7903 10.7903 11.4351 11.4351 11.6451 11.6451 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1282 ( 11676 PWs) bands (ev): -17.4150 -17.4150 -17.2397 -17.2397 -16.6733 -16.6733 -16.4851 -16.4851 -16.3852 -16.3852 -16.1701 -16.1701 -15.5879 -15.5879 -15.4978 -15.4978 -15.4861 -15.4861 -15.2912 -15.2912 -15.2609 -15.2609 -15.1409 -15.1409 -14.2280 -14.2280 -14.1060 -14.1060 -13.9688 -13.9688 -13.9003 -13.9003 -6.8722 -6.8722 -6.6169 -6.6169 -5.7392 -5.7392 -5.4248 -5.4248 -5.0521 -5.0521 -4.8572 -4.8572 -4.0714 -4.0714 -3.9681 -3.9681 -3.6634 -3.6634 -3.5233 -3.5233 -3.1986 -3.1986 -3.1547 -3.1547 -2.0082 -2.0082 -1.9439 -1.9439 -1.8964 -1.8964 -1.8584 -1.8584 -1.4359 -1.4359 -1.4316 -1.4316 -1.2733 -1.2733 -1.1899 -1.1899 -0.8489 -0.8489 -0.8164 -0.8164 -0.6116 -0.6116 -0.4054 -0.4054 -0.3582 -0.3582 -0.2907 -0.2907 -0.0732 -0.0732 0.0334 0.0334 0.4495 0.4495 0.4571 0.4571 0.7392 0.7392 0.8775 0.8775 1.0027 1.0027 1.1840 1.1840 1.2737 1.2737 1.3280 1.3280 1.4276 1.4276 1.6181 1.6181 1.8129 1.8129 1.9107 1.9107 2.0426 2.0426 2.0994 2.0994 2.1214 2.1214 2.2891 2.2891 3.5556 3.5556 3.6667 3.6667 3.9406 3.9406 3.9896 3.9896 6.1917 6.1917 6.4561 6.4561 7.1010 7.1010 7.7787 7.7787 7.9209 7.9209 8.7475 8.7475 9.3827 9.3827 9.7794 9.7794 10.6108 10.6108 10.6980 10.6980 10.9620 10.9620 11.3365 11.3365 11.6378 11.7589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1342-0.0000 ( 11685 PWs) bands (ev): -17.4188 -17.4188 -17.2492 -17.2492 -16.5843 -16.5843 -16.5399 -16.5399 -16.3154 -16.3154 -16.2842 -16.2842 -15.5555 -15.5555 -15.4964 -15.4964 -15.4755 -15.4755 -15.3050 -15.3050 -15.2180 -15.2180 -15.1986 -15.1986 -14.2447 -14.2447 -14.1386 -14.1386 -13.9295 -13.9295 -13.8783 -13.8783 -6.8000 -6.8000 -6.3114 -6.3114 -6.2886 -6.2886 -5.8188 -5.8188 -4.7019 -4.7019 -4.3449 -4.3449 -4.1399 -4.1399 -4.0605 -4.0605 -3.7822 -3.7822 -3.6034 -3.6034 -3.1175 -3.1175 -3.0930 -3.0930 -1.9351 -1.9351 -1.9087 -1.9087 -1.7972 -1.7972 -1.7456 -1.7456 -1.6080 -1.6080 -1.4314 -1.4314 -1.3991 -1.3991 -1.2927 -1.2927 -0.9236 -0.9236 -0.8709 -0.8709 -0.5343 -0.5343 -0.3681 -0.3681 -0.3233 -0.3233 -0.0655 -0.0655 0.1444 0.1444 0.2149 0.2149 0.2543 0.2543 0.3651 0.3651 0.3784 0.3784 0.5968 0.5968 0.9499 0.9499 1.0287 1.0287 1.2874 1.2874 1.3956 1.3956 1.4181 1.4181 1.5018 1.5018 1.9696 1.9696 2.0082 2.0082 2.0343 2.0343 2.0404 2.0404 2.3123 2.3123 2.4146 2.4146 3.5702 3.5702 3.6830 3.6830 3.9606 3.9606 4.0076 4.0076 6.2816 6.2816 6.5960 6.5960 6.9699 6.9699 7.1871 7.1871 8.5444 8.5444 8.7098 8.7098 9.4439 9.4439 9.7512 9.7512 10.6120 10.6120 10.7426 10.7426 10.9664 10.9664 11.2578 11.2578 11.5710 11.5711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1342 0.1282 ( 11695 PWs) bands (ev): -17.3719 -17.3719 -17.2788 -17.2788 -16.7124 -16.7124 -16.5641 -16.5641 -16.2990 -16.2990 -16.1004 -16.1004 -15.5909 -15.5909 -15.5024 -15.5024 -15.4826 -15.4826 -15.3885 -15.3885 -15.2006 -15.2006 -15.1320 -15.1320 -14.2273 -14.2273 -14.1391 -14.1391 -13.9457 -13.9457 -13.9051 -13.9051 -6.6775 -6.6775 -6.4333 -6.4333 -6.1505 -6.1505 -5.8102 -5.8102 -4.9989 -4.9989 -4.3528 -4.3528 -4.1257 -4.1257 -3.8890 -3.8890 -3.7412 -3.7412 -3.5613 -3.5613 -3.3914 -3.3914 -2.9643 -2.9643 -2.1156 -2.1156 -1.9360 -1.9360 -1.8521 -1.8521 -1.6826 -1.6826 -1.5473 -1.5473 -1.4352 -1.4352 -1.2714 -1.2714 -1.2108 -1.2108 -0.9878 -0.9878 -0.7705 -0.7705 -0.5650 -0.5650 -0.4201 -0.4201 -0.3267 -0.3267 -0.2299 -0.2299 -0.0378 -0.0378 0.1415 0.1415 0.2035 0.2035 0.5398 0.5398 0.7414 0.7414 0.8667 0.8667 0.9155 0.9155 1.1580 1.1580 1.3091 1.3091 1.3577 1.3577 1.4477 1.4477 1.5431 1.5431 1.8575 1.8575 1.9459 1.9459 2.0168 2.0168 2.0943 2.0943 2.1554 2.1554 2.2593 2.2593 3.5849 3.5849 3.6524 3.6524 3.9389 3.9389 3.9784 3.9784 6.2504 6.2504 6.5139 6.5139 6.9249 6.9249 7.7643 7.7643 7.9093 7.9093 8.9437 8.9437 9.3564 9.3564 9.7573 9.7573 10.6315 10.6315 10.8593 10.8593 10.9313 10.9313 11.3710 11.3710 11.5416 11.5416 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 11693 PWs) bands (ev): -17.2276 -17.2276 -16.7643 -16.7643 -16.5762 -16.5762 -16.5106 -16.5106 -16.0349 -16.0349 -15.8124 -15.8124 -15.8088 -15.8088 -15.4591 -15.4591 -15.4416 -15.4416 -15.3461 -15.3461 -15.0702 -15.0702 -15.0627 -15.0627 -14.8079 -14.8079 -14.5342 -14.5342 -14.4458 -14.4458 -14.3133 -14.3133 -6.7745 -6.7745 -6.6646 -6.6646 -5.8405 -5.8405 -5.2722 -5.2722 -4.9803 -4.9803 -4.4826 -4.4826 -4.2138 -4.2138 -4.0000 -4.0000 -3.8644 -3.8644 -3.6728 -3.6728 -3.1533 -3.1533 -2.9395 -2.9395 -2.2977 -2.2977 -2.0582 -2.0582 -1.9243 -1.9243 -1.8315 -1.8315 -1.7678 -1.7678 -1.6301 -1.6301 -1.5493 -1.5493 -1.4893 -1.4893 -1.1335 -1.1335 -0.9792 -0.9792 -0.8255 -0.8255 -0.7335 -0.7335 -0.4545 -0.4545 0.0041 0.0041 0.0619 0.0619 0.1548 0.1548 0.2432 0.2432 0.2967 0.2967 0.5381 0.5381 0.8223 0.8223 0.9545 0.9545 1.0026 1.0026 1.3532 1.3532 1.4313 1.4313 1.5230 1.5230 1.7617 1.7617 2.2148 2.2148 2.2540 2.2540 2.3203 2.3203 2.3611 2.3611 2.4811 2.4811 2.4928 2.4928 3.4791 3.4791 3.6703 3.6703 4.0418 4.0418 4.1400 4.1400 6.6428 6.6428 7.2438 7.2438 7.4303 7.4303 7.4340 7.4340 8.9126 8.9126 9.0742 9.0742 9.1194 9.1194 9.1601 9.1601 10.4775 10.4775 10.6807 10.6807 10.7206 10.7206 11.5623 11.5623 11.8176 11.8176 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1282 ( 11664 PWs) bands (ev): -17.1579 -17.1579 -16.9661 -16.9661 -16.4242 -16.4242 -16.3636 -16.3636 -16.1665 -16.1665 -16.1274 -16.1274 -15.5056 -15.5056 -15.4647 -15.4647 -15.3672 -15.3672 -15.2880 -15.2880 -15.1559 -15.1559 -15.1413 -15.1413 -14.6966 -14.6966 -14.5279 -14.5279 -14.4914 -14.4914 -14.3801 -14.3801 -6.7263 -6.7263 -6.6751 -6.6751 -5.6373 -5.6373 -5.1742 -5.1742 -5.1406 -5.1406 -4.8196 -4.8196 -4.1929 -4.1929 -4.0961 -4.0961 -3.6241 -3.6241 -3.6178 -3.6178 -3.2295 -3.2295 -3.0768 -3.0768 -2.2145 -2.2145 -2.0641 -2.0641 -2.0311 -2.0311 -1.9939 -1.9939 -1.6571 -1.6571 -1.5137 -1.5137 -1.4435 -1.4435 -1.3657 -1.3657 -1.0527 -1.0527 -0.9308 -0.9308 -0.8023 -0.8023 -0.7199 -0.7199 -0.5332 -0.5332 -0.4428 -0.4428 -0.2431 -0.2431 -0.1091 -0.1091 0.5137 0.5137 0.5597 0.5597 0.8121 0.8121 0.9839 0.9839 1.1311 1.1311 1.3120 1.3120 1.3539 1.3539 1.3938 1.3938 1.4913 1.4913 1.7802 1.7802 1.9916 1.9916 2.0782 2.0782 2.2562 2.2562 2.2866 2.2866 2.4574 2.4574 2.4813 2.4813 3.5046 3.5046 3.5935 3.5935 4.0588 4.0588 4.1047 4.1047 6.6934 6.6934 6.9174 6.9174 7.6858 7.6858 7.8531 7.8531 8.4227 8.4227 8.5928 8.5928 9.4004 9.4004 9.4233 9.4233 10.5156 10.5156 10.6222 10.6222 10.9024 10.9024 11.3577 11.3577 11.8165 11.8166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1342-0.0000 ( 11689 PWs) bands (ev): -17.1578 -17.1578 -16.9637 -16.9637 -16.5005 -16.5005 -16.3259 -16.3259 -16.2123 -16.2123 -15.9553 -15.9553 -15.5626 -15.5626 -15.4674 -15.4674 -15.4105 -15.4105 -15.2843 -15.2843 -15.1664 -15.1664 -15.1337 -15.1337 -14.7416 -14.7416 -14.6214 -14.6214 -14.3853 -14.3853 -14.3314 -14.3314 -6.5736 -6.5736 -6.4657 -6.4657 -6.1304 -6.1304 -5.8969 -5.8969 -4.4765 -4.4765 -4.2594 -4.2594 -4.2433 -4.2433 -3.9798 -3.9798 -3.9327 -3.9327 -3.7258 -3.7258 -3.1588 -3.1588 -3.0403 -3.0403 -2.2470 -2.2470 -2.1486 -2.1486 -1.8648 -1.8648 -1.7722 -1.7722 -1.7549 -1.7549 -1.6748 -1.6748 -1.5394 -1.5394 -1.4612 -1.4612 -1.0826 -1.0826 -0.9923 -0.9923 -0.9525 -0.9525 -0.7152 -0.7152 -0.3872 -0.3872 -0.0068 -0.0068 0.0779 0.0779 0.2276 0.2276 0.2507 0.2507 0.2805 0.2805 0.3831 0.3831 0.7152 0.7152 1.0285 1.0285 1.0801 1.0801 1.4203 1.4203 1.4504 1.4504 1.4940 1.4940 1.6656 1.6656 2.2320 2.2320 2.2589 2.2589 2.3427 2.3427 2.3618 2.3618 2.4585 2.4585 2.4703 2.4703 3.5305 3.5305 3.6260 3.6260 4.0671 4.0671 4.1160 4.1160 6.7967 6.7967 7.1487 7.1487 7.3154 7.3154 7.4470 7.4470 8.9845 8.9845 9.0638 9.0638 9.1270 9.1270 9.1521 9.1521 10.5468 10.5468 10.7140 10.7140 10.9253 10.9253 11.4167 11.4167 11.7061 11.7062 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1342 0.1282 ( 11659 PWs) bands (ev): -17.1057 -17.1057 -16.9976 -16.9976 -16.5603 -16.5603 -16.4166 -16.4166 -16.1073 -16.1073 -15.9040 -15.9040 -15.5646 -15.5646 -15.4781 -15.4781 -15.4252 -15.4252 -15.3151 -15.3151 -15.1569 -15.1569 -15.0686 -15.0686 -14.7114 -14.7114 -14.6015 -14.6015 -14.4338 -14.4338 -14.3817 -14.3817 -6.5663 -6.5663 -6.4575 -6.4575 -5.9803 -5.9803 -5.8741 -5.8741 -4.7040 -4.7040 -4.4411 -4.4411 -4.2143 -4.2143 -4.0707 -4.0707 -3.6940 -3.6940 -3.6615 -3.6615 -3.2734 -3.2734 -3.0554 -3.0554 -2.2208 -2.2208 -2.1851 -2.1851 -1.9912 -1.9912 -1.8220 -1.8220 -1.7389 -1.7389 -1.4685 -1.4685 -1.3976 -1.3976 -1.3923 -1.3923 -1.1126 -1.1126 -0.9565 -0.9565 -0.9510 -0.9510 -0.7311 -0.7311 -0.4632 -0.4632 -0.2979 -0.2979 -0.2003 -0.2003 0.1160 0.1160 0.2199 0.2199 0.4785 0.4785 0.8749 0.8749 0.9613 0.9613 1.0883 1.0883 1.2429 1.2429 1.4086 1.4086 1.4457 1.4457 1.5375 1.5375 1.6871 1.6871 2.0245 2.0245 2.1064 2.1064 2.2777 2.2777 2.2889 2.2889 2.4268 2.4268 2.4706 2.4706 3.5363 3.5363 3.5823 3.5823 4.0624 4.0624 4.0899 4.0899 6.7213 6.7213 7.0139 7.0139 7.4698 7.4698 7.8789 7.8789 8.4747 8.4747 8.6038 8.6038 9.3596 9.3596 9.4795 9.4795 10.5900 10.5900 10.8118 10.8118 10.8659 10.8659 11.2801 11.2801 11.7899 11.7899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11656 PWs) bands (ev): -17.0983 -17.0983 -16.5659 -16.5659 -16.5621 -16.5621 -16.3852 -16.3852 -16.0336 -16.0336 -15.8224 -15.8224 -15.4655 -15.4655 -15.4414 -15.4414 -15.3696 -15.3696 -15.3650 -15.3650 -15.1129 -15.1129 -15.0572 -15.0572 -14.9365 -14.9365 -14.9304 -14.9304 -14.6196 -14.6196 -14.6032 -14.6032 -6.7210 -6.7210 -6.6687 -6.6687 -5.7800 -5.7800 -5.3730 -5.3730 -4.7097 -4.7097 -4.5934 -4.5934 -4.2507 -4.2507 -4.0889 -4.0889 -3.7498 -3.7498 -3.7263 -3.7263 -3.2172 -3.2172 -2.9156 -2.9156 -2.4991 -2.4991 -2.0279 -2.0279 -1.9061 -1.9061 -1.7909 -1.7909 -1.7516 -1.7516 -1.6881 -1.6881 -1.6695 -1.6695 -1.6664 -1.6664 -1.3163 -1.3163 -1.0576 -1.0576 -1.0446 -1.0446 -0.5944 -0.5944 -0.5934 -0.5934 -0.0440 -0.0440 0.1218 0.1218 0.1588 0.1588 0.1699 0.1699 0.2260 0.2260 0.5898 0.5898 0.8279 0.8279 0.9343 0.9343 1.0341 1.0341 1.3474 1.3474 1.5059 1.5059 1.5303 1.5303 1.8129 1.8129 2.3265 2.3265 2.3840 2.3840 2.4357 2.4357 2.5148 2.5148 2.6101 2.6101 2.7179 2.7179 3.3736 3.3736 3.6071 3.6071 4.0648 4.0648 4.1814 4.1814 6.5327 6.5327 7.4982 7.4982 7.8385 7.8385 8.1873 8.1873 8.3426 8.3426 8.5949 8.5949 9.2451 9.2451 9.4433 9.4433 10.4191 10.4191 10.6267 10.6267 10.7701 10.7701 11.6801 11.6801 11.7987 11.7987 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1282 ( 11638 PWs) bands (ev): -17.0280 -17.0280 -16.8333 -16.8333 -16.2979 -16.2979 -16.2969 -16.2969 -16.1047 -16.1047 -16.0560 -16.0560 -15.4404 -15.4404 -15.4399 -15.4399 -15.3297 -15.3297 -15.2324 -15.2324 -15.1049 -15.1049 -14.9350 -14.9350 -14.9321 -14.9321 -14.8921 -14.8921 -14.7505 -14.7505 -14.7033 -14.7033 -6.7014 -6.7014 -6.6721 -6.6721 -5.5578 -5.5578 -5.1859 -5.1859 -4.9954 -4.9954 -4.8371 -4.8371 -4.2488 -4.2488 -4.1863 -4.1863 -3.6714 -3.6714 -3.6192 -3.6192 -3.2684 -3.2684 -3.0700 -3.0700 -2.2362 -2.2362 -2.1475 -2.1475 -2.0910 -2.0910 -1.9547 -1.9547 -1.6337 -1.6337 -1.5602 -1.5602 -1.5440 -1.5440 -1.5106 -1.5106 -1.2055 -1.2055 -0.9859 -0.9859 -0.8981 -0.8981 -0.7960 -0.7960 -0.5935 -0.5935 -0.4927 -0.4927 -0.3380 -0.3380 -0.1588 -0.1588 0.5563 0.5563 0.6039 0.6039 0.8138 0.8138 1.0156 1.0156 1.1532 1.1532 1.2937 1.2937 1.3654 1.3654 1.4563 1.4563 1.4901 1.4901 1.8192 1.8192 2.0159 2.0159 2.1331 2.1331 2.4287 2.4287 2.4853 2.4853 2.6466 2.6466 2.6959 2.6959 3.4117 3.4117 3.5215 3.5215 4.0863 4.0863 4.1416 4.1416 6.7568 6.7568 7.3207 7.3207 7.6209 7.6209 7.9303 7.9303 8.8141 8.8141 8.8325 8.8325 9.1196 9.1196 9.2753 9.2753 10.4826 10.4826 10.6610 10.6610 10.8192 10.8192 11.3096 11.3096 11.8698 11.8698 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1342 0.0000 ( 11660 PWs) bands (ev): -17.0240 -17.0240 -16.8129 -16.8129 -16.4854 -16.4854 -16.2700 -16.2700 -16.0807 -16.0807 -15.7154 -15.7154 -15.5788 -15.5788 -15.4542 -15.4542 -15.3349 -15.3349 -15.2262 -15.2262 -15.1632 -15.1632 -15.1380 -15.1380 -14.9350 -14.9350 -14.9320 -14.9320 -14.6154 -14.6154 -14.6072 -14.6072 -6.5453 -6.5453 -6.4426 -6.4426 -6.1064 -6.1064 -5.8653 -5.8653 -4.4644 -4.4644 -4.2851 -4.2851 -4.1948 -4.1948 -4.0179 -4.0179 -3.8338 -3.8338 -3.8149 -3.8149 -3.2079 -3.2079 -3.0494 -3.0494 -2.4240 -2.4240 -2.2105 -2.2105 -1.8078 -1.8078 -1.7655 -1.7655 -1.7418 -1.7418 -1.7273 -1.7273 -1.6146 -1.6146 -1.5971 -1.5971 -1.1687 -1.1687 -1.1565 -1.1565 -1.1220 -1.1220 -0.8069 -0.8069 -0.3797 -0.3797 0.0396 0.0396 0.0898 0.0898 0.1289 0.1289 0.2220 0.2220 0.2585 0.2585 0.3780 0.3780 0.7264 0.7264 1.0566 1.0566 1.1038 1.1038 1.4393 1.4393 1.4872 1.4872 1.4919 1.4919 1.7132 1.7132 2.3455 2.3455 2.3992 2.3992 2.4380 2.4380 2.5065 2.5065 2.6162 2.6162 2.6784 2.6784 3.4399 3.4399 3.5552 3.5552 4.0967 4.0967 4.1544 4.1544 6.7153 6.7153 7.1498 7.1498 8.0360 8.0360 8.1617 8.1617 8.4051 8.4051 8.5304 8.5304 9.2917 9.2917 9.3908 9.3908 10.5003 10.5003 10.6216 10.6216 10.9570 10.9570 11.5148 11.5148 11.8021 11.8036 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1342 0.1282 ( 11658 PWs) bands (ev): -16.9679 -16.9679 -16.8522 -16.8522 -16.5011 -16.5011 -16.3795 -16.3795 -15.9552 -15.9552 -15.7778 -15.7778 -15.5327 -15.5327 -15.4654 -15.4654 -15.3709 -15.3709 -15.3108 -15.3108 -15.0275 -15.0275 -14.9420 -14.9420 -14.9342 -14.9342 -14.9323 -14.9323 -14.7252 -14.7252 -14.7065 -14.7065 -6.5312 -6.5312 -6.4862 -6.4862 -5.9330 -5.9330 -5.8031 -5.8031 -4.5209 -4.5209 -4.4752 -4.4752 -4.2782 -4.2782 -4.2039 -4.2039 -3.7196 -3.7196 -3.6856 -3.6856 -3.2261 -3.2261 -3.1259 -3.1259 -2.2882 -2.2882 -2.2437 -2.2437 -1.9802 -1.9802 -1.9143 -1.9143 -1.6470 -1.6470 -1.6092 -1.6092 -1.4743 -1.4743 -1.4648 -1.4648 -1.1199 -1.1199 -1.0791 -1.0791 -1.0646 -1.0646 -0.8970 -0.8970 -0.5147 -0.5147 -0.4289 -0.4289 -0.1874 -0.1874 0.0755 0.0755 0.2971 0.2971 0.4341 0.4341 0.9061 0.9061 0.9869 0.9869 1.1506 1.1506 1.2241 1.2241 1.4183 1.4183 1.4415 1.4415 1.5744 1.5744 1.7447 1.7447 2.0630 2.0630 2.1166 2.1166 2.4669 2.4669 2.4985 2.4985 2.6325 2.6325 2.6627 2.6627 3.4470 3.4470 3.5020 3.5020 4.0977 4.0977 4.1256 4.1256 6.8803 6.8803 7.1525 7.1525 7.7176 7.7176 7.8642 7.8642 8.8247 8.8247 8.8306 8.8306 9.1574 9.1574 9.2363 9.2363 10.5863 10.5863 10.7684 10.7684 10.8204 10.8204 11.1690 11.1690 11.9050 11.9050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5018 ev ! total energy = -610.93395804 Ry Harris-Foulkes estimate = -610.93395805 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -472.97757480 Ry hartree contribution = 305.63055280 Ry xc contribution = -172.51914236 Ry ewald contribution = -271.06779368 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SiO2.save init_run : 14.67s CPU 8.17s WALL ( 1 calls) electrons : 555.62s CPU 399.38s WALL ( 1 calls) Called by init_run: wfcinit : 13.16s CPU 7.26s WALL ( 1 calls) potinit : 0.31s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 452.28s CPU 344.50s WALL ( 18 calls) sum_band : 91.93s CPU 48.29s WALL ( 18 calls) v_of_rho : 0.34s CPU 0.18s WALL ( 19 calls) v_h : 0.03s CPU 0.01s WALL ( 19 calls) v_xc : 0.32s CPU 0.16s WALL ( 19 calls) newd : 10.90s CPU 6.29s WALL ( 19 calls) mix_rho : 0.34s CPU 0.18s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.44s CPU 1.27s WALL ( 740 calls) cegterg : 425.33s CPU 330.52s WALL ( 360 calls) Called by sum_band: sum_band:bec : 14.14s CPU 7.17s WALL ( 360 calls) addusdens : 4.07s CPU 2.68s WALL ( 18 calls) Called by *egterg: h_psi : 256.32s CPU 175.47s WALL ( 1640 calls) s_psi : 40.03s CPU 31.51s WALL ( 1640 calls) g_psi : 0.50s CPU 0.43s WALL ( 1260 calls) cdiaghg : 78.44s CPU 77.32s WALL ( 1620 calls) cegterg:over : 18.03s CPU 18.07s WALL ( 1260 calls) cegterg:upda : 16.85s CPU 14.72s WALL ( 1260 calls) cegterg:last : 6.09s CPU 6.12s WALL ( 380 calls) cdiaghg:chol : 5.08s CPU 5.04s WALL ( 1620 calls) cdiaghg:inve : 3.84s CPU 3.75s WALL ( 1620 calls) cdiaghg:para : 7.24s CPU 7.09s WALL ( 3240 calls) Called by h_psi: h_psi:vloc : 171.28s CPU 114.76s WALL ( 1640 calls) h_psi:vnl : 83.72s CPU 59.78s WALL ( 1640 calls) add_vuspsi : 44.04s CPU 31.64s WALL ( 1640 calls) General routines calbec : 62.39s CPU 39.72s WALL ( 2000 calls) fft : 1.04s CPU 0.55s WALL ( 573 calls) ffts : 0.12s CPU 0.05s WALL ( 148 calls) fftw : 201.88s CPU 128.36s WALL ( 749732 calls) interpolate : 0.30s CPU 0.15s WALL ( 148 calls) Parallel routines fft_scatter : 85.60s CPU 58.67s WALL ( 750453 calls) PWSCF : 9m37.09s CPU 7m 3.22s WALL This run was terminated on: 1:33:48 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=