Program PWSCF v.5.1.1 starts on 10Dec2015 at 5:29:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 59 34 9 2615 1144 171 Max 60 35 10 2620 1167 178 Sum 2861 1659 471 125585 55473 8421 bravais-lattice index = 14 lattice parameter (alat) = 10.1329 a.u. unit-cell volume = 1275.3052 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 10.132900 celldm(2)= 1.080211 celldm(3)= 1.134761 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 1.080211 0.000000 ) a(3) = ( 0.000000 0.000000 1.134761 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.925745 -0.000000 ) b(3) = ( 0.000000 0.000000 0.881243 ) 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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/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) Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5673803 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5673803 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2203108), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4406216), wk = 0.0125000 k( 4) = ( 0.0000000 0.2314362 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2314362 0.2203108), wk = 0.0500000 k( 6) = ( 0.0000000 0.2314362 -0.4406216), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4628725 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4628725 0.2203108), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4628725 -0.4406216), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2203108), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4406216), wk = 0.0250000 k( 13) = ( 0.2000000 0.2314362 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2314362 0.2203108), wk = 0.1000000 k( 15) = ( 0.2000000 0.2314362 -0.4406216), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4628725 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4628725 0.2203108), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4628725 -0.4406216), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2203108), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4406216), wk = 0.0250000 k( 22) = ( 0.4000000 0.2314362 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2314362 0.2203108), wk = 0.1000000 k( 24) = ( 0.4000000 0.2314362 -0.4406216), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4628725 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4628725 0.2203108), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4628725 -0.4406216), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 125585 G-vectors FFT dimensions: ( 60, 64, 72) Smooth grid: 55473 G-vectors FFT dimensions: ( 45, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 86) NL pseudopotentials 0.60 Mb ( 158, 248) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2618) G-vector shells 0.01 Mb ( 1339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 316, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.99782, renormalised to 72.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 46.5 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 67.8 secs total energy = -402.43035702 Ry Harris-Foulkes estimate = -405.46981932 Ry estimated scf accuracy < 6.83101784 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-03, avg # of iterations = 3.0 total cpu time spent up to now is 91.2 secs total energy = -402.32544080 Ry Harris-Foulkes estimate = -406.41335881 Ry estimated scf accuracy < 21.78913266 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 108.2 secs total energy = -404.67953955 Ry Harris-Foulkes estimate = -404.88794145 Ry estimated scf accuracy < 1.38193022 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 1.0 total cpu time spent up to now is 122.9 secs total energy = -404.73223005 Ry Harris-Foulkes estimate = -404.76645293 Ry estimated scf accuracy < 0.18093569 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 3.1 total cpu time spent up to now is 143.3 secs total energy = -404.77344883 Ry Harris-Foulkes estimate = -404.77519259 Ry estimated scf accuracy < 0.02501724 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 5.7 total cpu time spent up to now is 171.8 secs total energy = -404.77648725 Ry Harris-Foulkes estimate = -404.77987040 Ry estimated scf accuracy < 0.01887271 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 186.5 secs total energy = -404.77778136 Ry Harris-Foulkes estimate = -404.77805970 Ry estimated scf accuracy < 0.00124951 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 4.5 total cpu time spent up to now is 218.0 secs total energy = -404.77799063 Ry Harris-Foulkes estimate = -404.77844315 Ry estimated scf accuracy < 0.00170196 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 232.7 secs total energy = -404.77815586 Ry Harris-Foulkes estimate = -404.77820183 Ry estimated scf accuracy < 0.00018751 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 259.6 secs total energy = -404.77823946 Ry Harris-Foulkes estimate = -404.77825665 Ry estimated scf accuracy < 0.00005876 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 274.5 secs total energy = -404.77823362 Ry Harris-Foulkes estimate = -404.77824354 Ry estimated scf accuracy < 0.00002382 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 301.4 secs total energy = -404.77824458 Ry Harris-Foulkes estimate = -404.77825168 Ry estimated scf accuracy < 0.00003116 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 316.1 secs total energy = -404.77824284 Ry Harris-Foulkes estimate = -404.77824664 Ry estimated scf accuracy < 0.00000917 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 340.9 secs total energy = -404.77824563 Ry Harris-Foulkes estimate = -404.77824574 Ry estimated scf accuracy < 0.00000057 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-10, avg # of iterations = 1.4 total cpu time spent up to now is 356.1 secs total energy = -404.77824554 Ry Harris-Foulkes estimate = -404.77824567 Ry estimated scf accuracy < 0.00000029 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 381.1 secs total energy = -404.77824564 Ry Harris-Foulkes estimate = -404.77824566 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 396.0 secs total energy = -404.77824564 Ry Harris-Foulkes estimate = -404.77824565 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 422.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6925 PWs) bands (ev): -17.6909 -17.6909 -17.2715 -17.2715 -16.3400 -16.3400 -16.2486 -16.2486 -16.1386 -16.1386 -16.0980 -16.0980 -16.0489 -16.0489 -16.0219 -16.0219 -5.6499 -5.6499 -5.5501 -5.5501 -4.2603 -4.2603 -3.9698 -3.9698 -3.8135 -3.8135 -3.5949 -3.5949 -3.5859 -3.5859 -3.0601 -3.0601 -2.5048 -2.5048 -2.2204 -2.2204 -1.9955 -1.9955 -1.9379 -1.9379 -1.6783 -1.6783 -1.5521 -1.5521 -1.3268 -1.3268 -1.3152 -1.3152 -0.8846 -0.8846 -0.7896 -0.7896 -0.3473 -0.3473 -0.2663 -0.2663 -0.0886 -0.0886 0.0889 0.0889 0.2723 0.2723 0.4028 0.4028 1.6562 1.6562 1.7732 1.7732 1.8376 1.8376 2.2956 2.2956 2.3715 2.3715 2.4734 2.4734 2.6157 2.6157 2.7405 2.7405 3.1283 3.1283 3.1407 3.1407 6.4091 6.4091 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 0.0000 0.0000 0.0000 0.0000 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 0.2203 ( 6931 PWs) bands (ev): -17.6164 -17.6162 -17.3053 -17.3045 -16.3622 -16.3617 -16.2319 -16.2319 -16.1423 -16.1385 -16.1321 -16.1279 -16.0666 -16.0650 -16.0377 -16.0373 -5.6051 -5.6048 -5.5419 -5.5409 -4.0712 -4.0695 -3.8728 -3.8710 -3.7794 -3.7786 -3.6401 -3.6398 -3.4187 -3.4167 -3.0397 -3.0395 -2.4005 -2.3921 -2.2029 -2.2026 -2.1281 -2.1207 -2.0599 -2.0472 -1.7917 -1.7882 -1.5926 -1.5695 -1.4128 -1.4039 -1.3528 -1.3522 -0.7351 -0.7335 -0.7226 -0.7214 -0.5645 -0.5585 -0.4720 -0.4637 -0.1361 -0.1326 0.1072 0.1074 0.1854 0.1922 0.3904 0.3905 1.6957 1.6964 1.7675 1.7729 1.8403 1.8527 1.9895 1.9950 2.1518 2.1592 2.2941 2.2989 2.6993 2.7140 2.7617 2.7687 3.3018 3.3057 3.3667 3.3777 6.8831 6.8834 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 0.9702 0.9560 0.0002 0.0001 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 0.0000-0.4406 ( 6914 PWs) bands (ev): -17.4430 -17.4430 -17.4425 -17.4425 -16.2936 -16.2936 -16.2925 -16.2925 -16.1758 -16.1758 -16.1752 -16.1752 -16.0488 -16.0488 -16.0477 -16.0477 -5.5501 -5.5501 -5.5492 -5.5492 -3.7803 -3.7803 -3.7764 -3.7764 -3.7165 -3.7165 -3.7142 -3.7142 -3.1284 -3.1284 -3.1275 -3.1275 -2.3732 -2.3732 -2.3660 -2.3660 -2.0584 -2.0584 -2.0582 -2.0582 -1.8694 -1.8694 -1.8514 -1.8514 -1.3010 -1.3010 -1.2998 -1.2998 -0.9901 -0.9901 -0.9880 -0.9880 -0.4549 -0.4549 -0.4501 -0.4501 -0.0145 -0.0145 -0.0096 -0.0096 0.2187 0.2187 0.2211 0.2211 1.7470 1.7470 1.7491 1.7491 1.8733 1.8733 1.8794 1.8794 2.0205 2.0205 2.0235 2.0235 2.7610 2.7610 2.7724 2.7724 3.4806 3.4806 3.4890 3.4890 7.9954 7.9956 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 0.7692 0.7692 0.7285 0.7285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2314-0.0000 ( 6950 PWs) bands (ev): -17.6804 -17.6804 -17.2761 -17.2761 -16.3543 -16.3542 -16.2475 -16.2473 -16.1373 -16.1372 -16.0910 -16.0910 -16.0556 -16.0555 -16.0192 -16.0189 -5.6565 -5.6565 -5.5466 -5.5465 -4.2300 -4.2296 -3.9695 -3.9689 -3.8225 -3.8221 -3.5917 -3.5915 -3.5809 -3.5808 -3.0746 -3.0743 -2.4959 -2.4955 -2.1731 -2.1728 -1.9626 -1.9607 -1.9505 -1.9498 -1.7479 -1.7463 -1.5454 -1.5417 -1.4213 -1.4192 -1.3613 -1.3610 -0.8178 -0.8169 -0.7807 -0.7797 -0.3646 -0.3627 -0.2711 -0.2702 -0.1080 -0.1077 0.1794 0.1807 0.2080 0.2086 0.4565 0.4572 1.6498 1.6554 1.7397 1.7449 1.8478 1.8489 2.2942 2.2948 2.3629 2.3718 2.4532 2.4619 2.5918 2.5946 2.7600 2.7625 3.0664 3.0698 3.2027 3.2064 6.8611 6.8612 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 0.0000 0.0000 0.0000 0.0000 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 0.2314 0.2203 ( 6918 PWs) bands (ev): -17.6069 -17.6068 -17.3062 -17.3055 -16.3752 -16.3748 -16.2313 -16.2310 -16.1530 -16.1495 -16.1366 -16.1327 -16.0546 -16.0529 -16.0334 -16.0326 -5.6067 -5.6064 -5.5382 -5.5371 -4.0459 -4.0443 -3.8728 -3.8709 -3.7872 -3.7861 -3.6334 -3.6329 -3.4155 -3.4138 -3.0518 -3.0513 -2.3773 -2.3706 -2.2075 -2.2059 -2.1137 -2.1081 -2.0303 -2.0194 -1.7898 -1.7866 -1.6470 -1.6235 -1.5206 -1.5077 -1.3479 -1.3354 -0.8430 -0.8414 -0.6867 -0.6807 -0.5311 -0.5238 -0.4508 -0.4426 -0.0465 -0.0436 0.0897 0.0918 0.1589 0.1629 0.4491 0.4504 1.6914 1.6956 1.7522 1.7570 1.8336 1.8463 1.9934 1.9988 2.1532 2.1617 2.2692 2.2766 2.6865 2.7017 2.7754 2.7824 3.2672 3.2698 3.4190 3.4290 7.2791 7.2793 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 0.9606 0.9429 0.0002 0.0001 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 0.2314-0.4406 ( 6906 PWs) bands (ev): -17.4373 -17.4373 -17.4368 -17.4368 -16.3082 -16.3082 -16.3074 -16.3074 -16.1755 -16.1755 -16.1749 -16.1749 -16.0414 -16.0414 -16.0402 -16.0402 -5.5465 -5.5465 -5.5456 -5.5456 -3.7724 -3.7724 -3.7684 -3.7684 -3.7153 -3.7153 -3.7126 -3.7126 -3.1267 -3.1267 -3.1257 -3.1257 -2.3663 -2.3663 -2.3604 -2.3604 -2.0553 -2.0553 -2.0544 -2.0544 -1.8722 -1.8722 -1.8530 -1.8530 -1.3539 -1.3539 -1.3472 -1.3472 -1.0591 -1.0591 -1.0516 -1.0516 -0.3875 -0.3875 -0.3811 -0.3811 -0.0278 -0.0278 -0.0241 -0.0241 0.2781 0.2781 0.2810 0.2810 1.7393 1.7393 1.7432 1.7432 1.8753 1.8753 1.8841 1.8841 1.9964 1.9964 2.0024 2.0024 2.7614 2.7614 2.7732 2.7732 3.4957 3.4957 3.5041 3.5041 8.2820 8.2826 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 0.9516 0.9516 0.9268 0.9268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4629 0.0000 ( 6920 PWs) bands (ev): -17.6695 -17.6695 -17.2811 -17.2811 -16.3678 -16.3678 -16.2462 -16.2462 -16.1365 -16.1365 -16.0777 -16.0777 -16.0685 -16.0685 -16.0163 -16.0163 -5.6629 -5.6629 -5.5429 -5.5429 -4.1980 -4.1980 -3.9693 -3.9693 -3.8314 -3.8314 -3.5876 -3.5876 -3.5762 -3.5762 -3.0904 -3.0904 -2.4849 -2.4849 -2.1187 -2.1187 -1.9626 -1.9626 -1.8739 -1.8739 -1.8597 -1.8597 -1.5557 -1.5557 -1.4950 -1.4950 -1.3973 -1.3973 -0.8437 -0.8437 -0.6954 -0.6954 -0.3700 -0.3700 -0.2702 -0.2702 -0.1263 -0.1263 0.1320 0.1320 0.2682 0.2682 0.5047 0.5047 1.6561 1.6561 1.7024 1.7024 1.8596 1.8596 2.2936 2.2936 2.3641 2.3641 2.4401 2.4401 2.5751 2.5751 2.7791 2.7791 3.0645 3.0645 3.2173 3.2173 7.8754 7.8754 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4629 0.2203 ( 6938 PWs) bands (ev): -17.5971 -17.5970 -17.3075 -17.3068 -16.3878 -16.3875 -16.2301 -16.2298 -16.1658 -16.1633 -16.1355 -16.1326 -16.0455 -16.0438 -16.0294 -16.0289 -5.6082 -5.6080 -5.5344 -5.5333 -4.0185 -4.0169 -3.8730 -3.8712 -3.7963 -3.7952 -3.6278 -3.6273 -3.4102 -3.4088 -3.0657 -3.0649 -2.3504 -2.3463 -2.2259 -2.2235 -2.0692 -2.0654 -1.9903 -1.9808 -1.7842 -1.7788 -1.7761 -1.7631 -1.4899 -1.4822 -1.4336 -1.4320 -0.8154 -0.8150 -0.7480 -0.7476 -0.5048 -0.4971 -0.4351 -0.4274 0.0379 0.0396 0.0730 0.0779 0.1399 0.1404 0.5008 0.5014 1.6915 1.6961 1.7333 1.7353 1.8298 1.8416 1.9978 2.0018 2.1562 2.1622 2.2449 2.2509 2.6765 2.6927 2.7859 2.7933 3.2577 3.2613 3.4452 3.4566 8.2507 8.2511 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 0.9466 0.9299 0.0002 0.0001 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 = 0.0000-0.4629-0.4406 ( 6964 PWs) bands (ev): -17.4315 -17.4315 -17.4310 -17.4310 -16.3223 -16.3223 -16.3218 -16.3218 -16.1748 -16.1748 -16.1747 -16.1747 -16.0349 -16.0349 -16.0336 -16.0336 -5.5429 -5.5429 -5.5420 -5.5420 -3.7628 -3.7628 -3.7592 -3.7592 -3.7155 -3.7155 -3.7129 -3.7129 -3.1243 -3.1243 -3.1232 -3.1232 -2.3552 -2.3552 -2.3515 -2.3515 -2.0486 -2.0486 -2.0475 -2.0475 -1.8970 -1.8970 -1.8778 -1.8778 -1.3617 -1.3617 -1.3542 -1.3542 -1.1389 -1.1389 -1.1383 -1.1383 -0.3238 -0.3238 -0.3165 -0.3165 -0.0421 -0.0421 -0.0394 -0.0394 0.3326 0.3326 0.3347 0.3347 1.7352 1.7352 1.7362 1.7362 1.8763 1.8763 1.8865 1.8865 1.9724 1.9724 1.9809 1.9809 2.7616 2.7616 2.7739 2.7739 3.5104 3.5104 3.5187 3.5187 8.9917 8.9919 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 0.9914 0.9914 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6930 PWs) bands (ev): -17.6450 -17.6450 -17.2984 -17.2984 -16.3522 -16.3522 -16.2151 -16.2151 -16.1564 -16.1564 -16.0931 -16.0931 -16.0591 -16.0591 -16.0514 -16.0514 -5.6187 -5.6187 -5.5321 -5.5321 -4.2332 -4.2332 -4.0057 -4.0057 -3.8179 -3.8179 -3.6595 -3.6595 -3.5568 -3.5568 -3.1369 -3.1369 -2.4530 -2.4530 -2.1565 -2.1565 -2.0286 -2.0286 -1.9992 -1.9992 -1.5897 -1.5897 -1.5047 -1.5047 -1.2785 -1.2785 -1.2161 -1.2161 -0.8457 -0.8457 -0.7643 -0.7643 -0.4658 -0.4658 -0.3672 -0.3672 -0.2147 -0.2147 0.1221 0.1221 0.2264 0.2264 0.4516 0.4516 1.7008 1.7008 1.7791 1.7791 1.8625 1.8625 2.2191 2.2191 2.3946 2.3946 2.4878 2.4878 2.5851 2.5851 2.6639 2.6639 3.1255 3.1255 3.1484 3.1484 6.7405 6.7405 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2203 ( 6939 PWs) bands (ev): -17.5747 -17.5746 -17.3143 -17.3137 -16.3907 -16.3903 -16.2053 -16.2050 -16.2001 -16.2000 -16.1161 -16.1158 -16.0633 -16.0619 -16.0383 -16.0383 -5.5750 -5.5747 -5.5199 -5.5189 -4.0558 -4.0540 -3.9231 -3.9222 -3.7689 -3.7688 -3.6959 -3.6953 -3.3906 -3.3893 -3.0818 -3.0817 -2.4131 -2.4069 -2.2308 -2.2300 -2.0747 -2.0720 -2.0081 -1.9973 -1.6780 -1.6742 -1.5103 -1.4983 -1.3952 -1.3921 -1.3830 -1.3814 -0.8244 -0.8227 -0.8074 -0.8053 -0.5012 -0.4962 -0.4866 -0.4800 -0.0856 -0.0845 0.0638 0.0683 0.0994 0.0996 0.4014 0.4018 1.7283 1.7285 1.7742 1.7893 1.8218 1.8407 1.9618 1.9665 2.1729 2.1837 2.2904 2.2912 2.6707 2.6832 2.7188 2.7235 3.3085 3.3097 3.3525 3.3630 7.1749 7.1758 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 0.9960 0.9944 0.0000 0.0000 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 = 0.2000-0.0000-0.4406 ( 6914 PWs) bands (ev): -17.4194 -17.4184 -17.4179 -17.4178 -16.3527 -16.3510 -16.3505 -16.3499 -16.1503 -16.1497 -16.1472 -16.1463 -16.0495 -16.0490 -16.0471 -16.0457 -5.5246 -5.5225 -5.5215 -5.5212 -3.8458 -3.8435 -3.8426 -3.8421 -3.6902 -3.6897 -3.6884 -3.6863 -3.1256 -3.1250 -3.1246 -3.1245 -2.3969 -2.3961 -2.3951 -2.3878 -2.0211 -2.0177 -2.0160 -2.0120 -1.7392 -1.7310 -1.7243 -1.7219 -1.3822 -1.3748 -1.3649 -1.3648 -1.0797 -1.0772 -1.0743 -1.0738 -0.3683 -0.3635 -0.3617 -0.3600 -0.0629 -0.0599 -0.0594 -0.0563 0.2023 0.2041 0.2051 0.2052 1.7438 1.7469 1.7634 1.7841 1.8094 1.8270 1.8622 1.8647 2.0167 2.0330 2.0537 2.0689 2.7354 2.7391 2.7437 2.7576 3.4679 3.4733 3.4759 3.4790 8.2079 8.2082 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 0.8154 0.5709 0.2256 0.0869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2314-0.0000 ( 6926 PWs) bands (ev): -17.6356 -17.6356 -17.3016 -17.3015 -16.3592 -16.3590 -16.2198 -16.2196 -16.1572 -16.1571 -16.0874 -16.0874 -16.0601 -16.0595 -16.0533 -16.0526 -5.6234 -5.6234 -5.5284 -5.5283 -4.2095 -4.2091 -4.0048 -4.0042 -3.8299 -3.8294 -3.6602 -3.6598 -3.5617 -3.5613 -3.1591 -3.1589 -2.4393 -2.4389 -2.0999 -2.0992 -2.0410 -2.0409 -1.9417 -1.9404 -1.6452 -1.6443 -1.5207 -1.5174 -1.3827 -1.3804 -1.2267 -1.2266 -0.7722 -0.7706 -0.7649 -0.7633 -0.4733 -0.4709 -0.3518 -0.3512 -0.1912 -0.1908 0.0777 0.0781 0.2264 0.2273 0.4710 0.4715 1.6879 1.6919 1.7504 1.7536 1.8749 1.8756 2.2133 2.2135 2.3946 2.3972 2.4827 2.4858 2.5758 2.5759 2.6894 2.6899 3.0815 3.0825 3.1851 3.1868 7.1556 7.1563 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2314 0.2203 ( 6950 PWs) bands (ev): -17.5663 -17.5662 -17.3148 -17.3141 -16.3961 -16.3957 -16.2109 -16.2101 -16.2044 -16.2040 -16.1202 -16.1195 -16.0562 -16.0549 -16.0373 -16.0369 -5.5756 -5.5753 -5.5161 -5.5152 -4.0362 -4.0344 -3.9232 -3.9221 -3.7798 -3.7794 -3.6970 -3.6960 -3.3930 -3.3918 -3.0994 -3.0990 -2.4002 -2.3957 -2.2528 -2.2509 -2.0321 -2.0299 -1.9561 -1.9474 -1.6844 -1.6796 -1.5908 -1.5804 -1.4458 -1.4384 -1.3620 -1.3526 -0.8957 -0.8935 -0.7149 -0.7125 -0.4992 -0.4931 -0.4617 -0.4554 -0.0656 -0.0643 0.0183 0.0230 0.0906 0.0929 0.4254 0.4265 1.7183 1.7218 1.7628 1.7744 1.8264 1.8419 1.9628 1.9677 2.1757 2.1865 2.2776 2.2809 2.6645 2.6777 2.7326 2.7375 3.2749 3.2767 3.3963 3.4061 7.5475 7.5483 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 0.9957 0.9939 0.0000 0.0000 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 = 0.2000 0.2314-0.4406 ( 6926 PWs) bands (ev): -17.4144 -17.4133 -17.4130 -17.4126 -16.3588 -16.3573 -16.3567 -16.3560 -16.1572 -16.1565 -16.1500 -16.1490 -16.0470 -16.0466 -16.0402 -16.0396 -5.5212 -5.5187 -5.5185 -5.5171 -3.8443 -3.8440 -3.8368 -3.8357 -3.6927 -3.6899 -3.6897 -3.6873 -3.1279 -3.1274 -3.1266 -3.1265 -2.4365 -2.4339 -2.3930 -2.3892 -2.0109 -2.0045 -1.9703 -1.9644 -1.7685 -1.7652 -1.6820 -1.6775 -1.4584 -1.4447 -1.3699 -1.3559 -1.1707 -1.1671 -0.9557 -0.9542 -0.3545 -0.3503 -0.3464 -0.3446 -0.1077 -0.1051 -0.0906 -0.0894 0.2255 0.2258 0.2462 0.2493 1.7364 1.7422 1.7567 1.7788 1.8152 1.8359 1.8703 1.8716 2.0013 2.0178 2.0389 2.0530 2.7356 2.7401 2.7433 2.7578 3.4809 3.4853 3.4895 3.4918 8.4702 8.4702 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 0.9319 0.8033 0.4637 0.2341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4629 0.0000 ( 6942 PWs) bands (ev): -17.6259 -17.6259 -17.3050 -17.3050 -16.3663 -16.3663 -16.2232 -16.2232 -16.1583 -16.1583 -16.0768 -16.0768 -16.0692 -16.0692 -16.0511 -16.0511 -5.6281 -5.6281 -5.5246 -5.5246 -4.1837 -4.1837 -4.0036 -4.0036 -3.8423 -3.8423 -3.6614 -3.6614 -3.5653 -3.5653 -3.1825 -3.1825 -2.4245 -2.4245 -2.0526 -2.0526 -2.0286 -2.0286 -1.7967 -1.7967 -1.7866 -1.7866 -1.5608 -1.5608 -1.4547 -1.4547 -1.2322 -1.2322 -0.7763 -0.7763 -0.7115 -0.7115 -0.4672 -0.4672 -0.3353 -0.3353 -0.1832 -0.1832 0.0253 0.0253 0.2750 0.2750 0.4607 0.4607 1.6824 1.6824 1.7216 1.7216 1.8874 1.8874 2.2089 2.2089 2.3996 2.3996 2.4781 2.4781 2.5680 2.5680 2.7114 2.7114 3.0708 3.0708 3.1969 3.1969 8.1467 8.1468 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4629 0.2203 ( 6948 PWs) bands (ev): -17.5575 -17.5574 -17.3155 -17.3149 -16.4018 -16.4014 -16.2157 -16.2148 -16.2083 -16.2080 -16.1241 -16.1229 -16.0475 -16.0460 -16.0387 -16.0384 -5.5762 -5.5759 -5.5123 -5.5114 -4.0138 -4.0120 -3.9233 -3.9226 -3.7920 -3.7919 -3.6992 -3.6983 -3.3937 -3.3927 -3.1185 -3.1180 -2.3863 -2.3839 -2.2753 -2.2744 -1.9671 -1.9652 -1.8751 -1.8683 -1.7136 -1.7026 -1.7001 -1.6968 -1.4319 -1.4314 -1.4045 -1.4001 -0.8124 -0.8121 -0.7792 -0.7772 -0.4842 -0.4780 -0.4523 -0.4465 -0.0322 -0.0302 -0.0219 -0.0208 0.1095 0.1103 0.4263 0.4264 1.7131 1.7134 1.7489 1.7567 1.8327 1.8451 1.9642 1.9673 2.1816 2.1920 2.2646 2.2664 2.6597 2.6736 2.7439 2.7495 3.2628 3.2642 3.4201 3.4309 8.5051 8.5059 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 0.9953 0.9940 0.0000 0.0000 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 = 0.2000-0.4629-0.4406 ( 6948 PWs) bands (ev): -17.4092 -17.4082 -17.4077 -17.4076 -16.3652 -16.3639 -16.3632 -16.3624 -16.1592 -16.1580 -16.1562 -16.1556 -16.0409 -16.0403 -16.0390 -16.0373 -5.5175 -5.5153 -5.5144 -5.5140 -3.8377 -3.8364 -3.8356 -3.8353 -3.6934 -3.6930 -3.6913 -3.6900 -3.1298 -3.1292 -3.1287 -3.1286 -2.4359 -2.4340 -2.4331 -2.4288 -1.9590 -1.9566 -1.9502 -1.9501 -1.7468 -1.7464 -1.7340 -1.7324 -1.4362 -1.4275 -1.4196 -1.4156 -1.0651 -1.0639 -1.0620 -1.0589 -0.3264 -0.3216 -0.3172 -0.3151 -0.1197 -0.1195 -0.1192 -0.1175 0.2508 0.2515 0.2525 0.2529 1.7304 1.7378 1.7529 1.7704 1.8259 1.8428 1.8782 1.8794 1.9860 2.0010 2.0239 2.0361 2.7359 2.7410 2.7430 2.7581 3.4938 3.4980 3.5018 3.5041 9.1637 9.1650 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 0.9768 0.9334 0.7223 0.5150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6946 PWs) bands (ev): -17.5265 -17.5265 -17.3898 -17.3898 -16.3195 -16.3195 -16.2279 -16.2279 -16.1645 -16.1645 -16.1169 -16.1169 -16.0804 -16.0804 -16.0650 -16.0650 -5.5521 -5.5521 -5.5152 -5.5152 -4.1808 -4.1808 -4.1053 -4.1053 -3.7944 -3.7944 -3.7542 -3.7542 -3.4506 -3.4506 -3.2961 -3.2961 -2.3388 -2.3388 -2.1915 -2.1915 -2.1036 -2.1036 -2.0595 -2.0595 -1.3771 -1.3771 -1.3743 -1.3743 -1.1407 -1.1407 -1.0002 -1.0002 -0.8449 -0.8449 -0.7961 -0.7961 -0.5687 -0.5687 -0.4676 -0.4676 -0.3735 -0.3735 -0.2320 -0.2320 0.3953 0.3953 0.4799 0.4799 1.7291 1.7291 1.7502 1.7502 1.9434 1.9434 2.0758 2.0758 2.4402 2.4402 2.4801 2.4801 2.5564 2.5564 2.5823 2.5823 3.1352 3.1352 3.1472 3.1472 7.5773 7.5773 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 0.9990 0.9990 0.0541 0.0541 0.0000 0.0000 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 = 0.4000-0.0000 0.2203 ( 6930 PWs) bands (ev): -17.4715 -17.4714 -17.3662 -17.3658 -16.3910 -16.3906 -16.3118 -16.3115 -16.1563 -16.1562 -16.1268 -16.1267 -16.0551 -16.0541 -16.0437 -16.0432 -5.5144 -5.5144 -5.4907 -5.4902 -4.0539 -4.0525 -4.0222 -4.0222 -3.7428 -3.7416 -3.7401 -3.7386 -3.3059 -3.3053 -3.1874 -3.1872 -2.3973 -2.3932 -2.3217 -2.3197 -2.0188 -2.0155 -1.9875 -1.9800 -1.5175 -1.5166 -1.4356 -1.4321 -1.2396 -1.2297 -1.2289 -1.2280 -0.9643 -0.9641 -0.9357 -0.9307 -0.5829 -0.5818 -0.4832 -0.4809 -0.1379 -0.1356 -0.1233 -0.1224 0.2435 0.2439 0.3734 0.3734 1.7428 1.7454 1.7617 1.7687 1.8274 1.8335 1.8956 1.8961 2.2160 2.2295 2.2646 2.2758 2.6527 2.6556 2.6750 2.6775 3.3168 3.3202 3.3323 3.3398 7.9356 7.9376 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 0.0000 0.0000 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 = 0.4000-0.0000-0.4406 ( 6952 PWs) bands (ev): -17.3763 -17.3755 -17.3752 -17.3747 -16.4297 -16.4286 -16.4282 -16.4274 -16.1270 -16.1267 -16.1221 -16.1217 -16.0498 -16.0497 -16.0451 -16.0445 -5.4774 -5.4756 -5.4751 -5.4741 -3.9554 -3.9543 -3.9535 -3.9530 -3.6314 -3.6304 -3.6301 -3.6288 -3.1205 -3.1201 -3.1199 -3.1198 -2.4405 -2.4404 -2.4371 -2.4340 -1.9488 -1.9474 -1.9459 -1.9415 -1.5944 -1.5941 -1.5930 -1.5892 -1.4298 -1.4257 -1.4177 -1.4168 -1.0742 -1.0711 -1.0631 -1.0586 -0.5092 -0.5049 -0.5046 -0.5031 -0.0033 0.0001 0.0017 0.0030 0.1900 0.1902 0.1912 0.1922 1.7318 1.7358 1.7405 1.7445 1.7784 1.7923 1.7985 1.8117 2.0405 2.0563 2.0780 2.0954 2.7198 2.7255 2.7299 2.7412 3.4541 3.4572 3.4612 3.4633 8.7854 8.7859 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 0.4340 0.1938 0.0464 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2314-0.0000 ( 6958 PWs) bands (ev): -17.5204 -17.5204 -17.3886 -17.3886 -16.3216 -16.3215 -16.2300 -16.2299 -16.1701 -16.1700 -16.1174 -16.1173 -16.0781 -16.0780 -16.0670 -16.0670 -5.5524 -5.5524 -5.5120 -5.5119 -4.1714 -4.1711 -4.1037 -4.1033 -3.8083 -3.8079 -3.7641 -3.7638 -3.4711 -3.4709 -3.3244 -3.3244 -2.3256 -2.3253 -2.1912 -2.1910 -2.0242 -2.0236 -1.9651 -1.9650 -1.4743 -1.4737 -1.4464 -1.4452 -1.1678 -1.1662 -0.9600 -0.9598 -0.8433 -0.8432 -0.7311 -0.7310 -0.5398 -0.5373 -0.4689 -0.4686 -0.3571 -0.3570 -0.2401 -0.2392 0.3396 0.3399 0.4407 0.4409 1.7113 1.7131 1.7330 1.7344 1.9541 1.9542 2.0759 2.0762 2.4495 2.4498 2.4889 2.4891 2.5647 2.5680 2.5964 2.5992 3.1174 3.1181 3.1523 3.1529 7.9000 7.9019 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 0.9977 0.9977 0.0537 0.0529 0.0000 0.0000 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 = 0.4000 0.2314 0.2203 ( 6944 PWs) bands (ev): -17.4659 -17.4658 -17.3643 -17.3640 -16.3905 -16.3900 -16.3120 -16.3116 -16.1624 -16.1621 -16.1300 -16.1299 -16.0549 -16.0540 -16.0452 -16.0446 -5.5126 -5.5126 -5.4872 -5.4866 -4.0486 -4.0473 -4.0234 -4.0228 -3.7545 -3.7533 -3.7482 -3.7470 -3.3233 -3.3227 -3.2115 -3.2114 -2.3996 -2.3968 -2.3404 -2.3386 -1.9426 -1.9402 -1.9059 -1.9000 -1.5753 -1.5698 -1.5086 -1.5027 -1.2159 -1.2120 -1.1829 -1.1770 -0.9579 -0.9478 -0.8805 -0.8716 -0.5443 -0.5423 -0.4682 -0.4664 -0.1768 -0.1709 -0.1470 -0.1418 0.1761 0.1770 0.3293 0.3298 1.7282 1.7328 1.7489 1.7587 1.8382 1.8455 1.8975 1.9013 2.2242 2.2379 2.2714 2.2830 2.6554 2.6591 2.6813 2.6842 3.3031 3.3079 3.3490 3.3572 8.2442 8.2468 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 0.0000 0.0000 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 = 0.4000 0.2314-0.4406 ( 6946 PWs) bands (ev): -17.3726 -17.3717 -17.3714 -17.3708 -16.4287 -16.4276 -16.4271 -16.4263 -16.1331 -16.1326 -16.1266 -16.1262 -16.0515 -16.0515 -16.0453 -16.0447 -5.4738 -5.4720 -5.4713 -5.4702 -3.9598 -3.9596 -3.9550 -3.9548 -3.6378 -3.6365 -3.6347 -3.6338 -3.1311 -3.1306 -3.1304 -3.1302 -2.4938 -2.4928 -2.4749 -2.4732 -1.8743 -1.8703 -1.8700 -1.8614 -1.7117 -1.7112 -1.6111 -1.6012 -1.3483 -1.3428 -1.3098 -1.3096 -1.0760 -1.0645 -1.0009 -0.9887 -0.4864 -0.4830 -0.4825 -0.4809 -0.0827 -0.0780 -0.0675 -0.0633 0.1308 0.1316 0.1616 0.1621 1.7242 1.7345 1.7366 1.7556 1.7940 1.7994 1.8148 1.8207 2.0381 2.0537 2.0751 2.0920 2.7188 2.7237 2.7287 2.7401 3.4630 3.4660 3.4700 3.4719 9.0018 9.0040 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 0.4786 0.2257 0.0572 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4629 0.0000 ( 6958 PWs) bands (ev): -17.5141 -17.5141 -17.3875 -17.3875 -16.3238 -16.3238 -16.2320 -16.2320 -16.1752 -16.1752 -16.1181 -16.1181 -16.0737 -16.0737 -16.0710 -16.0710 -5.5528 -5.5528 -5.5088 -5.5088 -4.1603 -4.1603 -4.1018 -4.1018 -3.8223 -3.8223 -3.7745 -3.7745 -3.4901 -3.4901 -3.3525 -3.3525 -2.3129 -2.3129 -2.1909 -2.1909 -1.8981 -1.8981 -1.7963 -1.7963 -1.6414 -1.6414 -1.5816 -1.5816 -1.1759 -1.1759 -0.9132 -0.9132 -0.8437 -0.8437 -0.6728 -0.6728 -0.5061 -0.5061 -0.4683 -0.4683 -0.3359 -0.3359 -0.2493 -0.2493 0.3060 0.3060 0.3734 0.3734 1.6957 1.6957 1.7165 1.7165 1.9634 1.9634 2.0772 2.0772 2.4608 2.4608 2.4963 2.4963 2.5769 2.5769 2.6129 2.6129 3.1057 3.1057 3.1527 3.1527 8.5541 8.5542 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 0.9955 0.9955 0.0491 0.0491 0.0000 0.0000 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 = 0.4000-0.4629 0.2203 ( 6964 PWs) bands (ev): -17.4602 -17.4601 -17.3626 -17.3623 -16.3900 -16.3896 -16.3122 -16.3117 -16.1679 -16.1676 -16.1336 -16.1335 -16.0533 -16.0530 -16.0476 -16.0472 -5.5109 -5.5108 -5.4837 -5.4831 -4.0412 -4.0400 -4.0250 -4.0249 -3.7666 -3.7658 -3.7571 -3.7561 -3.3393 -3.3389 -3.2356 -3.2356 -2.4003 -2.3990 -2.3550 -2.3545 -1.8225 -1.8209 -1.7755 -1.7703 -1.6590 -1.6539 -1.6517 -1.6480 -1.2006 -1.1990 -1.1277 -1.1246 -0.8981 -0.8904 -0.8583 -0.8583 -0.4898 -0.4884 -0.4658 -0.4650 -0.2090 -0.2058 -0.1712 -0.1683 0.1294 0.1302 0.2590 0.2591 1.7146 1.7196 1.7357 1.7459 1.8494 1.8561 1.9032 1.9036 2.2349 2.2485 2.2771 2.2881 2.6584 2.6624 2.6876 2.6908 3.2972 3.3007 3.3598 3.3681 8.8838 8.8853 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 0.9999 0.9999 0.0000 0.0000 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 = 0.4000-0.4629-0.4406 ( 6932 PWs) bands (ev): -17.3688 -17.3679 -17.3676 -17.3671 -16.4276 -16.4265 -16.4261 -16.4252 -16.1376 -16.1368 -16.1327 -16.1324 -16.0517 -16.0515 -16.0474 -16.0465 -5.4700 -5.4681 -5.4676 -5.4666 -3.9612 -3.9605 -3.9601 -3.9597 -3.6426 -3.6416 -3.6414 -3.6405 -3.1416 -3.1411 -3.1410 -3.1408 -2.5219 -2.5208 -2.5179 -2.5166 -1.8278 -1.8233 -1.8204 -1.8089 -1.6909 -1.6867 -1.6804 -1.6774 -1.2548 -1.2503 -1.2444 -1.2443 -1.0138 -1.0028 -0.9997 -0.9959 -0.4570 -0.4551 -0.4551 -0.4525 -0.1419 -0.1399 -0.1383 -0.1368 0.0841 0.0865 0.0895 0.0897 1.7124 1.7254 1.7305 1.7548 1.8079 1.8209 1.8358 1.8378 2.0354 2.0509 2.0718 2.0882 2.7178 2.7219 2.7276 2.7391 3.4722 3.4754 3.4778 3.4802 9.5681 9.5690 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 0.5273 0.2637 0.0714 0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0369 ev ! total energy = -404.77824564 Ry Harris-Foulkes estimate = -404.77824565 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -233.93022605 Ry hartree contribution = 159.12560139 Ry xc contribution = -133.14471411 Ry ewald contribution = -196.82841287 Ry smearing contrib. (-TS) = -0.00049400 Ry convergence has been achieved in 18 iterations Writing output data file FeSiO4.save init_run : 11.55s CPU 22.91s WALL ( 1 calls) electrons : 366.34s CPU 375.96s WALL ( 1 calls) Called by init_run: wfcinit : 6.79s CPU 7.70s WALL ( 1 calls) potinit : 0.43s CPU 2.01s WALL ( 1 calls) Called by electrons: c_bands : 311.57s CPU 317.88s WALL ( 18 calls) sum_band : 45.01s CPU 45.86s WALL ( 18 calls) v_of_rho : 0.37s CPU 1.22s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.34s CPU 0.83s WALL ( 19 calls) newd : 8.92s CPU 9.08s WALL ( 19 calls) mix_rho : 0.56s CPU 1.82s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.82s WALL ( 999 calls) cegterg : 300.85s CPU 306.99s WALL ( 486 calls) Called by sum_band: sum_band:bec : 4.48s CPU 4.55s WALL ( 486 calls) addusdens : 3.51s CPU 3.57s WALL ( 18 calls) Called by *egterg: h_psi : 162.48s CPU 164.95s WALL ( 1687 calls) s_psi : 21.39s CPU 21.54s WALL ( 1687 calls) g_psi : 0.25s CPU 0.34s WALL ( 1174 calls) cdiaghg : 71.18s CPU 71.89s WALL ( 1660 calls) cegterg:over : 22.85s CPU 22.71s WALL ( 1174 calls) cegterg:upda : 6.39s CPU 6.66s WALL ( 1174 calls) cegterg:last : 3.41s CPU 3.53s WALL ( 486 calls) Called by h_psi: h_psi:vloc : 120.11s CPU 121.17s WALL ( 1687 calls) h_psi:vnl : 42.12s CPU 43.42s WALL ( 1687 calls) add_vuspsi : 17.02s CPU 17.65s WALL ( 1687 calls) General routines calbec : 34.68s CPU 35.29s WALL ( 2173 calls) fft : 0.85s CPU 3.04s WALL ( 573 calls) ffts : 0.12s CPU 0.11s WALL ( 148 calls) fftw : 136.12s CPU 137.44s WALL ( 519648 calls) interpolate : 0.28s CPU 0.29s WALL ( 148 calls) Parallel routines fft_scatter : 79.64s CPU 80.59s WALL ( 520369 calls) PWSCF : 6m28.75s CPU 7m22.21s WALL This run was terminated on: 5:36:48 10Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=