Program PWSCF v.5.1.1 starts on 5Dec2015 at 4:39:32 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 48 28 8 4376 1931 292 Max 49 29 9 4393 1952 304 Sum 2347 1369 385 210687 93269 14405 bravais-lattice index = 14 lattice parameter (alat) = 10.2631 a.u. unit-cell volume = 2140.0664 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 10.263102 celldm(2)= 1.000000 celldm(3)= 2.310093 celldm(4)= -0.072215 celldm(5)= -0.072077 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( -0.166504 -0.288762 2.285918 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.145771 ) b(2) = ( 0.000000 1.154701 0.145864 ) b(3) = ( 0.000000 0.000000 0.437461 ) 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) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1458203), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 0.0291728), wk = 0.0266667 k( 4) = ( 0.0000000 0.2309401 0.1749931), wk = 0.0266667 k( 5) = ( 0.0000000 0.2309401 -0.1166475), wk = 0.0266667 k( 6) = ( 0.0000000 0.4618802 0.0583456), wk = 0.0266667 k( 7) = ( 0.0000000 0.4618802 0.2041660), wk = 0.0266667 k( 8) = ( 0.0000000 0.4618802 -0.0874747), wk = 0.0266667 k( 9) = ( 0.2000000 0.1154701 0.0291542), wk = 0.0266667 k( 10) = ( 0.2000000 0.1154701 0.1749745), wk = 0.0266667 k( 11) = ( 0.2000000 0.1154701 -0.1166661), wk = 0.0266667 k( 12) = ( 0.2000000 0.3464102 0.0583270), wk = 0.0266667 k( 13) = ( 0.2000000 0.3464102 0.2041473), wk = 0.0266667 k( 14) = ( 0.2000000 0.3464102 -0.0874933), wk = 0.0266667 k( 15) = ( 0.2000000 0.5773503 0.0874998), wk = 0.0266667 k( 16) = ( 0.2000000 0.5773503 0.2333201), wk = 0.0266667 k( 17) = ( 0.2000000 0.5773503 -0.0583205), wk = 0.0266667 k( 18) = ( 0.2000000 -0.3464102 -0.0291915), wk = 0.0266667 k( 19) = ( 0.2000000 -0.3464102 0.1166289), wk = 0.0266667 k( 20) = ( 0.2000000 -0.3464102 -0.1750118), wk = 0.0266667 k( 21) = ( 0.2000000 -0.1154701 -0.0000186), wk = 0.0266667 k( 22) = ( 0.2000000 -0.1154701 0.1458017), wk = 0.0266667 k( 23) = ( 0.2000000 -0.1154701 -0.1458390), wk = 0.0266667 k( 24) = ( 0.4000000 0.2309401 0.0583083), wk = 0.0266667 k( 25) = ( 0.4000000 0.2309401 0.2041287), wk = 0.0266667 k( 26) = ( 0.4000000 0.2309401 -0.0875120), wk = 0.0266667 k( 27) = ( 0.4000000 0.4618802 0.0874812), wk = 0.0266667 k( 28) = ( 0.4000000 0.4618802 0.2333015), wk = 0.0266667 k( 29) = ( 0.4000000 0.4618802 -0.0583392), wk = 0.0266667 k( 30) = ( 0.4000000 0.6928203 0.1166540), wk = 0.0266667 k( 31) = ( 0.4000000 0.6928203 0.2624743), wk = 0.0266667 k( 32) = ( 0.4000000 0.6928203 -0.0291663), wk = 0.0266667 k( 33) = ( 0.4000000 -0.2309401 -0.0000373), wk = 0.0266667 k( 34) = ( 0.4000000 -0.2309401 0.1457830), wk = 0.0266667 k( 35) = ( 0.4000000 -0.2309401 -0.1458576), wk = 0.0266667 k( 36) = ( 0.4000000 -0.0000000 0.0291355), wk = 0.0266667 k( 37) = ( 0.4000000 -0.0000000 0.1749559), wk = 0.0266667 k( 38) = ( 0.4000000 -0.0000000 -0.1166848), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 210687 G-vectors FFT dimensions: ( 60, 60, 135) Smooth grid: 93269 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 490, 72) NL pseudopotentials 0.95 Mb ( 245, 254) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4393) G-vector shells 0.03 Mb ( 4326) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 490, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.56 Mb ( 254, 2, 72) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.99725, renormalised to 60.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 69.6 secs per-process dynamical memory: 71.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 107.2 secs total energy = -296.29556313 Ry Harris-Foulkes estimate = -300.58100704 Ry estimated scf accuracy < 9.14537776 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 157.0 secs total energy = -296.47020795 Ry Harris-Foulkes estimate = -306.31343821 Ry estimated scf accuracy < 71.62431460 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 200.9 secs total energy = -298.95795226 Ry Harris-Foulkes estimate = -300.25946970 Ry estimated scf accuracy < 11.93258905 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 total cpu time spent up to now is 229.8 secs total energy = -299.42233562 Ry Harris-Foulkes estimate = -299.62091111 Ry estimated scf accuracy < 1.44679787 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 2.5 total cpu time spent up to now is 261.2 secs total energy = -299.61100375 Ry Harris-Foulkes estimate = -299.72092963 Ry estimated scf accuracy < 2.27269975 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 293.1 secs total energy = -299.59964395 Ry Harris-Foulkes estimate = -299.65616632 Ry estimated scf accuracy < 0.67560868 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.4 total cpu time spent up to now is 323.5 secs total energy = -299.54728370 Ry Harris-Foulkes estimate = -299.69286557 Ry estimated scf accuracy < 6.21433277 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 1.1 total cpu time spent up to now is 351.9 secs total energy = -299.58238518 Ry Harris-Foulkes estimate = -299.63089261 Ry estimated scf accuracy < 0.49417446 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 1.1 total cpu time spent up to now is 383.2 secs total energy = -299.58496955 Ry Harris-Foulkes estimate = -299.63609260 Ry estimated scf accuracy < 1.49459316 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 411.2 secs total energy = -299.61156773 Ry Harris-Foulkes estimate = -299.62064481 Ry estimated scf accuracy < 0.14419395 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 3.2 total cpu time spent up to now is 439.5 secs total energy = -299.61450982 Ry Harris-Foulkes estimate = -299.62242323 Ry estimated scf accuracy < 0.22215647 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 464.4 secs total energy = -299.61992584 Ry Harris-Foulkes estimate = -299.62183097 Ry estimated scf accuracy < 0.04228064 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-05, avg # of iterations = 5.4 total cpu time spent up to now is 497.9 secs total energy = -299.62345383 Ry Harris-Foulkes estimate = -299.62432436 Ry estimated scf accuracy < 0.01593486 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.66E-05, avg # of iterations = 4.6 total cpu time spent up to now is 529.3 secs total energy = -299.62393811 Ry Harris-Foulkes estimate = -299.62440985 Ry estimated scf accuracy < 0.00927772 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.9 total cpu time spent up to now is 555.4 secs total energy = -299.62392153 Ry Harris-Foulkes estimate = -299.62420515 Ry estimated scf accuracy < 0.00442167 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-06, avg # of iterations = 5.0 total cpu time spent up to now is 588.1 secs total energy = -299.62376488 Ry Harris-Foulkes estimate = -299.62414059 Ry estimated scf accuracy < 0.00256847 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.28E-06, avg # of iterations = 4.4 total cpu time spent up to now is 619.1 secs total energy = -299.62402260 Ry Harris-Foulkes estimate = -299.62414265 Ry estimated scf accuracy < 0.00106617 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 2.9 total cpu time spent up to now is 647.0 secs total energy = -299.62410472 Ry Harris-Foulkes estimate = -299.62411929 Ry estimated scf accuracy < 0.00015175 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 4.3 total cpu time spent up to now is 688.4 secs total energy = -299.62415002 Ry Harris-Foulkes estimate = -299.62415868 Ry estimated scf accuracy < 0.00007323 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 713.6 secs total energy = -299.62415356 Ry Harris-Foulkes estimate = -299.62415879 Ry estimated scf accuracy < 0.00006664 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 738.4 secs total energy = -299.62415403 Ry Harris-Foulkes estimate = -299.62415653 Ry estimated scf accuracy < 0.00001084 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 1.6 total cpu time spent up to now is 764.4 secs total energy = -299.62415486 Ry Harris-Foulkes estimate = -299.62415536 Ry estimated scf accuracy < 0.00000557 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-09, avg # of iterations = 1.2 total cpu time spent up to now is 789.5 secs total energy = -299.62415499 Ry Harris-Foulkes estimate = -299.62415559 Ry estimated scf accuracy < 0.00001462 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 814.3 secs total energy = -299.62415537 Ry Harris-Foulkes estimate = -299.62415552 Ry estimated scf accuracy < 0.00000454 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 839.2 secs total energy = -299.62415551 Ry Harris-Foulkes estimate = -299.62415555 Ry estimated scf accuracy < 0.00000066 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.9 total cpu time spent up to now is 876.6 secs total energy = -299.62415562 Ry Harris-Foulkes estimate = -299.62415569 Ry estimated scf accuracy < 0.00000038 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-10, avg # of iterations = 1.1 total cpu time spent up to now is 901.7 secs total energy = -299.62415562 Ry Harris-Foulkes estimate = -299.62415564 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 4.1 total cpu time spent up to now is 944.8 secs total energy = -299.62415565 Ry Harris-Foulkes estimate = -299.62415567 Ry estimated scf accuracy < 0.00000013 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 969.4 secs total energy = -299.62415564 Ry Harris-Foulkes estimate = -299.62415566 Ry estimated scf accuracy < 0.00000006 Ry iteration # 30 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1002.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11665 PWs) bands (ev): -19.6383 -19.6383 -19.3092 -19.3092 -18.6624 -18.6624 -17.9967 -17.9967 -17.3601 -17.3601 -16.2627 -16.2627 -10.4002 -10.4002 -8.5083 -8.5083 -6.5671 -6.5671 -6.0309 -6.0309 -5.5119 -5.5119 -4.8710 -4.8710 -4.6316 -4.6316 -4.5719 -4.5719 -4.3477 -4.3477 -4.1367 -4.1367 -3.7760 -3.7760 -3.2397 -3.2397 -3.0740 -3.0740 -2.9492 -2.9492 -2.5876 -2.5876 -2.5053 -2.5053 -2.0608 -2.0608 -1.8146 -1.8146 -1.5526 -1.5526 -1.2973 -1.2973 -1.1812 -1.1812 -1.0507 -1.0507 -0.9768 -0.9768 -0.8867 -0.8867 -0.7702 -0.7702 -0.7286 -0.7286 -0.2855 -0.2855 0.0230 0.0230 0.7794 0.7794 2.4168 2.4168 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 0.9725 0.9725 0.0067 0.0067 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1458 ( 11668 PWs) bands (ev): -19.6382 -19.6382 -19.3094 -19.3094 -18.6622 -18.6622 -17.9968 -17.9968 -17.3600 -17.3600 -16.2627 -16.2627 -10.4002 -10.4002 -8.5091 -8.5090 -6.5483 -6.5481 -6.0589 -6.0587 -5.5135 -5.5133 -4.8655 -4.8650 -4.6765 -4.6747 -4.5708 -4.5703 -4.2926 -4.2892 -4.0740 -4.0689 -3.7945 -3.7926 -3.3879 -3.3868 -3.0139 -3.0123 -2.9252 -2.9244 -2.5862 -2.5856 -2.5086 -2.5077 -2.0526 -2.0518 -1.8126 -1.8108 -1.5271 -1.5245 -1.3299 -1.3273 -1.1948 -1.1761 -1.0988 -1.0801 -0.9802 -0.9631 -0.8752 -0.8541 -0.7693 -0.7612 -0.7075 -0.6858 -0.2823 -0.2786 -0.0308 -0.0305 0.8189 0.8193 2.3840 2.3853 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 0.9999 0.9383 0.7632 0.0063 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0292 ( 11626 PWs) bands (ev): -19.6349 -19.6349 -19.3087 -19.3087 -18.6615 -18.6615 -17.9961 -17.9961 -17.3594 -17.3594 -16.2604 -16.2604 -10.4510 -10.4509 -8.5825 -8.5823 -6.5714 -6.5714 -6.0263 -6.0261 -5.3975 -5.3971 -4.8475 -4.8463 -4.6421 -4.6414 -4.5706 -4.5687 -4.3415 -4.3399 -4.1084 -4.1078 -3.7806 -3.7785 -3.2549 -3.2545 -3.0848 -3.0815 -2.8074 -2.8056 -2.6228 -2.6213 -2.5182 -2.5135 -2.0761 -2.0743 -1.8840 -1.8800 -1.5430 -1.5340 -1.2006 -1.1917 -1.1198 -1.1127 -1.0522 -1.0289 -0.9736 -0.9425 -0.8829 -0.8673 -0.7744 -0.7722 -0.7392 -0.7336 -0.2077 -0.2019 -0.0142 -0.0109 0.9046 0.9076 2.0002 2.0018 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 0.9995 0.9638 0.8949 0.0091 0.0078 0.0007 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1750 ( 11629 PWs) bands (ev): -19.6348 -19.6348 -19.3089 -19.3089 -18.6613 -18.6613 -17.9963 -17.9963 -17.3594 -17.3594 -16.2604 -16.2604 -10.4509 -10.4508 -8.5833 -8.5832 -6.5511 -6.5510 -6.0586 -6.0582 -5.3940 -5.3931 -4.8368 -4.8362 -4.6965 -4.6932 -4.5616 -4.5599 -4.2965 -4.2919 -4.0364 -4.0297 -3.8075 -3.8060 -3.3902 -3.3897 -3.0116 -3.0084 -2.7946 -2.7907 -2.6370 -2.6347 -2.5173 -2.5124 -2.0598 -2.0590 -1.8921 -1.8893 -1.5079 -1.5011 -1.2558 -1.2528 -1.1330 -1.1144 -1.0516 -1.0373 -0.9616 -0.9450 -0.8678 -0.8431 -0.7707 -0.7579 -0.7153 -0.6984 -0.2104 -0.2053 -0.0642 -0.0599 0.9516 0.9547 1.9920 1.9940 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 0.9999 0.9996 0.8979 0.5890 0.0070 0.0027 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1166 ( 11641 PWs) bands (ev): -19.6348 -19.6348 -19.3089 -19.3089 -18.6613 -18.6613 -17.9963 -17.9963 -17.3594 -17.3594 -16.2604 -16.2604 -10.4509 -10.4508 -8.5832 -8.5830 -6.5526 -6.5525 -6.0567 -6.0564 -5.3914 -5.3910 -4.8471 -4.8457 -4.6876 -4.6866 -4.5689 -4.5671 -4.2897 -4.2869 -4.0375 -4.0324 -3.8007 -3.7966 -3.3872 -3.3866 -3.0299 -3.0260 -2.7912 -2.7888 -2.6372 -2.6350 -2.5076 -2.5030 -2.0734 -2.0710 -1.8829 -1.8778 -1.5165 -1.5068 -1.2442 -1.2343 -1.1146 -1.0989 -1.0767 -1.0592 -0.9717 -0.9436 -0.8637 -0.8416 -0.7721 -0.7627 -0.7124 -0.6994 -0.2047 -0.1967 -0.0629 -0.0598 0.9311 0.9340 2.0270 2.0288 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 0.9999 0.9996 0.8672 0.5615 0.0077 0.0039 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0583 ( 11638 PWs) bands (ev): -19.6294 -19.6293 -19.3080 -19.3080 -18.6600 -18.6600 -17.9953 -17.9953 -17.3584 -17.3584 -16.2566 -16.2565 -10.5291 -10.5291 -8.6948 -8.6947 -6.5790 -6.5790 -6.0216 -6.0215 -5.2445 -5.2442 -4.8338 -4.8331 -4.6570 -4.6567 -4.5038 -4.5024 -4.3238 -4.3224 -4.0771 -4.0766 -3.7915 -3.7902 -3.2753 -3.2750 -3.0902 -3.0884 -2.7523 -2.7503 -2.6658 -2.6603 -2.4576 -2.4535 -2.0132 -2.0107 -1.7720 -1.7684 -1.5402 -1.5315 -1.1631 -1.1529 -1.0765 -1.0648 -1.0474 -1.0284 -0.9473 -0.9344 -0.8752 -0.8669 -0.8178 -0.8116 -0.6486 -0.6478 -0.0837 -0.0803 0.0698 0.0709 1.1982 1.2022 1.4401 1.4423 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 0.9997 0.9992 0.9382 0.8919 0.1828 0.1238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2042 ( 11651 PWs) bands (ev): -19.6293 -19.6293 -19.3082 -19.3082 -18.6598 -18.6598 -17.9954 -17.9954 -17.3584 -17.3584 -16.2566 -16.2565 -10.5290 -10.5290 -8.6956 -8.6955 -6.5582 -6.5580 -6.0569 -6.0566 -5.2292 -5.2282 -4.8272 -4.8264 -4.7119 -4.7100 -4.5043 -4.5029 -4.2758 -4.2712 -4.0021 -3.9942 -3.8198 -3.8168 -3.3980 -3.3975 -3.0288 -3.0267 -2.7488 -2.7456 -2.6671 -2.6620 -2.4546 -2.4507 -2.0206 -2.0179 -1.7585 -1.7546 -1.5416 -1.5345 -1.1769 -1.1737 -1.1178 -1.0940 -1.0199 -1.0097 -0.9426 -0.9386 -0.8576 -0.8411 -0.7926 -0.7714 -0.6484 -0.6455 -0.1234 -0.1205 0.0601 0.0612 1.2287 1.2328 1.4558 1.4581 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 0.9995 0.9994 0.8057 0.5534 0.0339 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0875 ( 11655 PWs) bands (ev): -19.6293 -19.6293 -19.3082 -19.3082 -18.6598 -18.6598 -17.9954 -17.9954 -17.3584 -17.3584 -16.2566 -16.2565 -10.5290 -10.5290 -8.6956 -8.6955 -6.5589 -6.5588 -6.0559 -6.0557 -5.2260 -5.2257 -4.8348 -4.8337 -4.7068 -4.7056 -4.5141 -4.5133 -4.2625 -4.2597 -4.0069 -4.0000 -3.8123 -3.8078 -3.4000 -3.3996 -3.0372 -3.0343 -2.7546 -2.7537 -2.6614 -2.6554 -2.4440 -2.4397 -2.0328 -2.0303 -1.7628 -1.7583 -1.5173 -1.5108 -1.2106 -1.2015 -1.0952 -1.0826 -1.0195 -1.0081 -0.9500 -0.9376 -0.8529 -0.8415 -0.7886 -0.7778 -0.6483 -0.6440 -0.1188 -0.1150 0.0597 0.0607 1.2049 1.2090 1.4694 1.4716 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 0.9997 0.9993 0.7469 0.5601 0.0255 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.0292 ( 11626 PWs) bands (ev): -19.6368 -19.6367 -19.3089 -19.3089 -18.6618 -18.6618 -17.9921 -17.9921 -17.3632 -17.3631 -16.2612 -16.2612 -10.3986 -10.3986 -8.5224 -8.5223 -6.6101 -6.6100 -6.0668 -6.0666 -5.5137 -5.5129 -4.8822 -4.8807 -4.6948 -4.6927 -4.5680 -4.5661 -4.3612 -4.3596 -4.1273 -4.1250 -3.8000 -3.7995 -3.2628 -3.2621 -3.0723 -3.0715 -2.9716 -2.9696 -2.6485 -2.6455 -2.4152 -2.4094 -2.0652 -2.0629 -1.8778 -1.8725 -1.5380 -1.5303 -1.2742 -1.2653 -1.1589 -1.1520 -1.0510 -1.0313 -0.9872 -0.9688 -0.8975 -0.8622 -0.8186 -0.7933 -0.6759 -0.6632 -0.3501 -0.3468 0.4530 0.4577 1.1052 1.1071 2.4125 2.4134 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 0.9999 0.9874 0.8537 0.1911 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.1750 ( 11630 PWs) bands (ev): -19.6367 -19.6367 -19.3091 -19.3091 -18.6616 -18.6616 -17.9922 -17.9922 -17.3631 -17.3631 -16.2612 -16.2612 -10.3986 -10.3985 -8.5232 -8.5231 -6.5894 -6.5891 -6.0993 -6.0989 -5.5161 -5.5151 -4.8748 -4.8742 -4.7256 -4.7218 -4.5558 -4.5541 -4.3100 -4.3060 -4.0892 -4.0827 -3.8224 -3.8193 -3.3928 -3.3916 -3.0296 -3.0269 -2.9382 -2.9358 -2.6408 -2.6390 -2.4219 -2.4162 -2.0525 -2.0510 -1.8763 -1.8712 -1.5172 -1.5138 -1.3103 -1.2987 -1.1645 -1.1493 -1.0893 -1.0617 -0.9821 -0.9615 -0.8765 -0.8588 -0.7972 -0.7836 -0.6647 -0.6502 -0.3346 -0.3307 0.4118 0.4166 1.1413 1.1431 2.3870 2.3882 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 0.9999 0.9436 0.8192 0.0467 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155-0.1167 ( 11641 PWs) bands (ev): -19.6367 -19.6367 -19.3091 -19.3091 -18.6616 -18.6616 -17.9922 -17.9922 -17.3631 -17.3631 -16.2612 -16.2612 -10.3986 -10.3985 -8.5233 -8.5232 -6.5893 -6.5892 -6.0974 -6.0973 -5.5145 -5.5139 -4.8609 -4.8598 -4.7500 -4.7489 -4.5648 -4.5640 -4.3286 -4.3256 -4.0382 -4.0340 -3.8107 -3.8091 -3.4179 -3.4172 -3.0210 -3.0194 -2.9482 -2.9461 -2.6315 -2.6278 -2.4241 -2.4194 -2.0667 -2.0657 -1.8724 -1.8662 -1.5225 -1.5166 -1.3002 -1.2946 -1.1411 -1.1222 -1.1024 -1.0738 -0.9823 -0.9433 -0.8813 -0.8579 -0.7960 -0.7804 -0.6858 -0.6659 -0.3485 -0.3381 0.4199 0.4251 1.1450 1.1470 2.4011 2.4022 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 0.9996 0.9595 0.8102 0.0430 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0583 ( 11633 PWs) bands (ev): -19.6327 -19.6327 -19.3086 -19.3086 -18.6607 -18.6607 -17.9911 -17.9911 -17.3619 -17.3619 -16.2582 -16.2582 -10.4489 -10.4488 -8.6267 -8.6266 -6.6207 -6.6206 -6.0610 -6.0608 -5.3984 -5.3976 -4.8812 -4.8795 -4.6909 -4.6904 -4.5663 -4.5645 -4.3536 -4.3520 -4.0980 -4.0974 -3.8044 -3.8026 -3.2804 -3.2796 -3.0846 -3.0808 -2.8533 -2.8520 -2.6191 -2.6170 -2.4295 -2.4237 -2.0775 -2.0741 -1.8421 -1.8382 -1.5251 -1.5180 -1.1526 -1.1293 -1.1042 -1.0854 -1.0322 -1.0221 -0.9486 -0.9339 -0.8773 -0.8507 -0.8253 -0.7928 -0.6964 -0.6736 -0.2950 -0.2880 0.5142 0.5171 1.2602 1.2636 1.9703 1.9729 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 0.9997 0.9991 0.9466 0.7151 0.2800 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2041 ( 11624 PWs) bands (ev): -19.6327 -19.6326 -19.3088 -19.3087 -18.6606 -18.6605 -17.9912 -17.9912 -17.3619 -17.3619 -16.2582 -16.2582 -10.4488 -10.4487 -8.6275 -8.6274 -6.5997 -6.5995 -6.0960 -6.0958 -5.3961 -5.3948 -4.8624 -4.8612 -4.7340 -4.7316 -4.5569 -4.5552 -4.3350 -4.3297 -4.0101 -4.0034 -3.8341 -3.8327 -3.4109 -3.4096 -3.0293 -3.0256 -2.8476 -2.8465 -2.5958 -2.5940 -2.4375 -2.4315 -2.0784 -2.0750 -1.8396 -1.8354 -1.5134 -1.5090 -1.1759 -1.1663 -1.1257 -1.0929 -1.0509 -1.0144 -0.9594 -0.9330 -0.8550 -0.8399 -0.7934 -0.7873 -0.6811 -0.6672 -0.2883 -0.2797 0.4794 0.4826 1.3040 1.3076 1.9798 1.9819 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 0.9999 0.9991 0.7742 0.5306 0.0358 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0875 ( 11645 PWs) bands (ev): -19.6327 -19.6326 -19.3088 -19.3087 -18.6605 -18.6605 -17.9912 -17.9912 -17.3619 -17.3619 -16.2582 -16.2582 -10.4488 -10.4487 -8.6277 -8.6276 -6.5997 -6.5996 -6.0943 -6.0941 -5.3917 -5.3910 -4.8636 -4.8617 -4.7551 -4.7539 -4.5563 -4.5550 -4.3092 -4.3071 -4.0486 -4.0430 -3.7911 -3.7865 -3.4145 -3.4140 -3.0235 -3.0198 -2.8674 -2.8642 -2.5988 -2.5972 -2.4266 -2.4216 -2.0932 -2.0897 -1.8396 -1.8350 -1.5041 -1.4988 -1.1728 -1.1667 -1.0999 -1.0789 -1.0429 -1.0331 -0.9600 -0.9216 -0.8611 -0.8427 -0.7911 -0.7684 -0.7080 -0.6878 -0.3021 -0.2893 0.4921 0.4953 1.2841 1.2879 1.9946 1.9968 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 0.9999 0.9978 0.8432 0.5827 0.0305 0.0059 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0875 ( 11645 PWs) bands (ev): -19.6288 -19.6288 -19.3074 -19.3074 -18.6597 -18.6596 -17.9915 -17.9915 -17.3625 -17.3625 -16.2561 -16.2560 -10.5284 -10.5283 -8.6604 -8.6602 -6.6100 -6.6099 -6.0457 -6.0456 -5.2507 -5.2505 -4.8542 -4.8535 -4.6975 -4.6963 -4.5046 -4.5031 -4.3441 -4.3425 -4.0936 -4.0928 -3.8144 -3.8139 -3.2921 -3.2911 -3.1389 -3.1351 -2.9175 -2.9154 -2.5812 -2.5772 -2.4328 -2.4307 -1.9660 -1.9651 -1.7075 -1.7047 -1.5361 -1.5328 -1.1872 -1.1774 -1.0969 -1.0722 -1.0595 -1.0341 -0.9570 -0.9321 -0.8948 -0.8725 -0.8449 -0.8159 -0.6750 -0.6491 -0.2703 -0.2650 0.6447 0.6487 1.3581 1.3598 1.5254 1.5265 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 0.9998 0.9990 0.9847 0.9256 0.6203 0.1625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2333 ( 11656 PWs) bands (ev): -19.6287 -19.6287 -19.3076 -19.3076 -18.6595 -18.6595 -17.9916 -17.9916 -17.3625 -17.3625 -16.2561 -16.2560 -10.5283 -10.5283 -8.6610 -8.6609 -6.5886 -6.5884 -6.0843 -6.0840 -5.2344 -5.2334 -4.8482 -4.8474 -4.7359 -4.7351 -4.5116 -4.5108 -4.3091 -4.3041 -3.9812 -3.9744 -3.8754 -3.8732 -3.4241 -3.4225 -3.0501 -3.0467 -2.9419 -2.9393 -2.5705 -2.5657 -2.4244 -2.4219 -1.9802 -1.9792 -1.6820 -1.6786 -1.5411 -1.5392 -1.2217 -1.2111 -1.1123 -1.0953 -1.0558 -1.0336 -0.9536 -0.9348 -0.8626 -0.8394 -0.8123 -0.7969 -0.6791 -0.6647 -0.2723 -0.2659 0.6261 0.6301 1.3598 1.3609 1.5474 1.5488 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 0.9998 0.9992 0.8575 0.5228 0.1299 0.0458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0583 ( 11662 PWs) bands (ev): -19.6288 -19.6287 -19.3076 -19.3076 -18.6595 -18.6594 -17.9916 -17.9916 -17.3625 -17.3625 -16.2561 -16.2560 -10.5283 -10.5282 -8.6613 -8.6612 -6.5874 -6.5873 -6.0842 -6.0838 -5.2276 -5.2272 -4.8613 -4.8603 -4.7525 -4.7511 -4.4922 -4.4916 -4.2716 -4.2699 -4.0707 -4.0639 -3.8222 -3.8173 -3.4152 -3.4145 -3.0421 -3.0392 -2.9459 -2.9450 -2.5847 -2.5806 -2.4271 -2.4246 -1.9716 -1.9697 -1.6894 -1.6862 -1.5544 -1.5498 -1.1767 -1.1674 -1.1322 -1.1048 -1.0494 -1.0354 -0.9480 -0.9181 -0.8723 -0.8417 -0.8082 -0.7975 -0.6904 -0.6812 -0.2882 -0.2782 0.6310 0.6351 1.3482 1.3500 1.5564 1.5575 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 0.9997 0.9972 0.9247 0.5631 0.0990 0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.0292 ( 11628 PWs) bands (ev): -19.6305 -19.6304 -19.3070 -19.3070 -18.6601 -18.6600 -17.9928 -17.9928 -17.3642 -17.3642 -16.2578 -16.2577 -10.5296 -10.5296 -8.5817 -8.5814 -6.5890 -6.5889 -6.0369 -6.0367 -5.2560 -5.2558 -4.8379 -4.8378 -4.6871 -4.6856 -4.5191 -4.5177 -4.3443 -4.3429 -4.1099 -4.1092 -3.8142 -3.8125 -3.2856 -3.2852 -3.1431 -3.1409 -2.9110 -2.9086 -2.7160 -2.7132 -2.4500 -2.4467 -2.0262 -2.0236 -1.8100 -1.8080 -1.5199 -1.5128 -1.2022 -1.1877 -1.1347 -1.1248 -1.0659 -1.0506 -0.9709 -0.9375 -0.9051 -0.8787 -0.8311 -0.8151 -0.6738 -0.6503 -0.2815 -0.2737 0.5939 0.5997 1.2476 1.2525 1.5429 1.5461 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 0.9999 0.9993 0.9927 0.9514 0.3725 0.1543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.1166 ( 11629 PWs) bands (ev): -19.6304 -19.6304 -19.3072 -19.3072 -18.6599 -18.6598 -17.9929 -17.9929 -17.3641 -17.3641 -16.2578 -16.2577 -10.5296 -10.5296 -8.5822 -8.5820 -6.5679 -6.5676 -6.0759 -6.0756 -5.2329 -5.2324 -4.8666 -4.8658 -4.7070 -4.7058 -4.5090 -4.5071 -4.2955 -4.2924 -4.0240 -4.0184 -3.8819 -3.8777 -3.4071 -3.4059 -3.0572 -3.0544 -2.9264 -2.9245 -2.7176 -2.7135 -2.4413 -2.4383 -2.0308 -2.0279 -1.7965 -1.7931 -1.5013 -1.4923 -1.2743 -1.2620 -1.1163 -1.0967 -1.0803 -1.0519 -0.9665 -0.9469 -0.8725 -0.8508 -0.8098 -0.7972 -0.6785 -0.6632 -0.2766 -0.2686 0.5746 0.5801 1.2369 1.2414 1.5726 1.5752 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 0.9999 0.9997 0.9256 0.7158 0.1106 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.1750 ( 11637 PWs) bands (ev): -19.6304 -19.6304 -19.3072 -19.3072 -18.6599 -18.6598 -17.9929 -17.9929 -17.3642 -17.3641 -16.2578 -16.2577 -10.5295 -10.5295 -8.5826 -8.5823 -6.5654 -6.5653 -6.0772 -6.0769 -5.2326 -5.2316 -4.8674 -4.8662 -4.7216 -4.7195 -4.4921 -4.4908 -4.2886 -4.2854 -4.0605 -4.0538 -3.8545 -3.8519 -3.4099 -3.4095 -3.0349 -3.0340 -2.9295 -2.9279 -2.7351 -2.7314 -2.4442 -2.4407 -2.0161 -2.0145 -1.8144 -1.8121 -1.4944 -1.4889 -1.2584 -1.2540 -1.1320 -1.1165 -1.0594 -1.0432 -0.9645 -0.9283 -0.8823 -0.8550 -0.7975 -0.7750 -0.6894 -0.6843 -0.2964 -0.2877 0.5733 0.5790 1.2608 1.2655 1.5706 1.5735 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 0.9999 0.9987 0.9625 0.7748 0.0479 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1155-0.0000 ( 11642 PWs) bands (ev): -19.6354 -19.6353 -19.3079 -19.3079 -18.6614 -18.6614 -17.9932 -17.9932 -17.3646 -17.3645 -16.2609 -16.2609 -10.4510 -10.4510 -8.4929 -8.4927 -6.5880 -6.5879 -6.0472 -6.0471 -5.4028 -5.4023 -4.8745 -4.8741 -4.6834 -4.6817 -4.5671 -4.5647 -4.3693 -4.3668 -4.1388 -4.1366 -3.8049 -3.8030 -3.2674 -3.2661 -3.1269 -3.1243 -2.9428 -2.9404 -2.7695 -2.7670 -2.4348 -2.4302 -2.0552 -2.0532 -1.7856 -1.7839 -1.5184 -1.5147 -1.2812 -1.2773 -1.1844 -1.1768 -1.0474 -1.0404 -1.0109 -0.9815 -0.9108 -0.8681 -0.8333 -0.8086 -0.6862 -0.6689 -0.3398 -0.3315 0.4855 0.4914 1.1339 1.1383 2.0290 2.0300 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 0.9952 0.9002 0.4115 0.1023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1155 0.1458 ( 11618 PWs) bands (ev): -19.6353 -19.6353 -19.3081 -19.3081 -18.6612 -18.6611 -17.9933 -17.9933 -17.3645 -17.3645 -16.2609 -16.2609 -10.4510 -10.4509 -8.4935 -8.4933 -6.5672 -6.5670 -6.0832 -6.0828 -5.3951 -5.3945 -4.8938 -4.8932 -4.7003 -4.6973 -4.5483 -4.5456 -4.3065 -4.3043 -4.1031 -4.0992 -3.8466 -3.8421 -3.3871 -3.3863 -3.0577 -3.0545 -2.9329 -2.9311 -2.7728 -2.7712 -2.4321 -2.4278 -2.0493 -2.0472 -1.7704 -1.7690 -1.5076 -1.5009 -1.3376 -1.3267 -1.1495 -1.1470 -1.0989 -1.0875 -0.9940 -0.9755 -0.8827 -0.8570 -0.8105 -0.8014 -0.6857 -0.6702 -0.3235 -0.3150 0.4521 0.4577 1.1486 1.1530 2.0481 2.0494 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 0.9635 0.7988 0.1155 0.0628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1155-0.1458 ( 11620 PWs) bands (ev): -19.6353 -19.6353 -19.3081 -19.3081 -18.6612 -18.6611 -17.9933 -17.9933 -17.3645 -17.3645 -16.2609 -16.2609 -10.4510 -10.4509 -8.4937 -8.4936 -6.5655 -6.5653 -6.0834 -6.0832 -5.3959 -5.3953 -4.8806 -4.8797 -4.7177 -4.7164 -4.5615 -4.5602 -4.3198 -4.3165 -4.0537 -4.0492 -3.8476 -3.8459 -3.4189 -3.4181 -3.0157 -3.0123 -2.9577 -2.9558 -2.7694 -2.7666 -2.4352 -2.4318 -2.0506 -2.0497 -1.7815 -1.7772 -1.4968 -1.4932 -1.3292 -1.3251 -1.1883 -1.1688 -1.0803 -1.0521 -0.9920 -0.9459 -0.8903 -0.8555 -0.7957 -0.7891 -0.7085 -0.6891 -0.3429 -0.3336 0.4531 0.4591 1.1778 1.1823 2.0180 2.0194 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 0.9996 0.9787 0.7806 0.0421 0.0264 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309 0.0583 ( 11638 PWs) bands (ev): -19.6343 -19.6343 -19.3084 -19.3084 -18.6608 -18.6608 -17.9846 -17.9846 -17.3683 -17.3683 -16.2587 -16.2586 -10.3959 -10.3959 -8.5444 -8.5444 -6.6847 -6.6846 -6.1106 -6.1105 -5.5132 -5.5126 -4.9342 -4.9332 -4.7535 -4.7528 -4.5714 -4.5707 -4.3827 -4.3819 -4.1207 -4.1195 -3.8341 -3.8338 -3.3066 -3.3060 -3.1297 -3.1292 -3.0093 -3.0084 -2.5620 -2.5603 -2.3665 -2.3632 -2.1151 -2.1135 -1.8339 -1.8318 -1.5208 -1.5192 -1.1999 -1.1827 -1.1288 -1.1187 -1.0308 -1.0181 -0.9659 -0.9464 -0.8869 -0.8705 -0.8088 -0.8003 -0.6580 -0.6532 -0.3837 -0.3820 1.1152 1.1181 1.8302 1.8338 2.2253 2.2309 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 0.9999 0.9996 0.9728 0.9151 0.1031 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309 0.2041 ( 11652 PWs) bands (ev): -19.6342 -19.6342 -19.3085 -19.3085 -18.6606 -18.6606 -17.9847 -17.9847 -17.3683 -17.3683 -16.2587 -16.2586 -10.3959 -10.3959 -8.5453 -8.5452 -6.6623 -6.6621 -6.1469 -6.1466 -5.5155 -5.5147 -4.9242 -4.9232 -4.7762 -4.7740 -4.5546 -4.5536 -4.3585 -4.3548 -4.0727 -4.0661 -3.8501 -3.8465 -3.4348 -3.4330 -3.0783 -3.0764 -2.9938 -2.9919 -2.5465 -2.5443 -2.3694 -2.3654 -2.1185 -2.1171 -1.8278 -1.8256 -1.5190 -1.5179 -1.2106 -1.1946 -1.1460 -1.1246 -1.0745 -1.0362 -0.9578 -0.9493 -0.8608 -0.8509 -0.7973 -0.7878 -0.6670 -0.6476 -0.3664 -0.3635 1.0958 1.0986 1.8511 1.8548 2.2306 2.2365 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 0.9998 0.9997 0.8401 0.7181 0.0471 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2309-0.0875 ( 11653 PWs) bands (ev): -19.6342 -19.6342 -19.3086 -19.3085 -18.6606 -18.6606 -17.9847 -17.9847 -17.3683 -17.3683 -16.2587 -16.2586 -10.3959 -10.3958 -8.5454 -8.5453 -6.6622 -6.6621 -6.1459 -6.1458 -5.5144 -5.5140 -4.9163 -4.9150 -4.7904 -4.7896 -4.5595 -4.5590 -4.3691 -4.3660 -4.0407 -4.0355 -3.8451 -3.8424 -3.4487 -3.4472 -3.0662 -3.0647 -3.0114 -3.0107 -2.5348 -2.5328 -2.3705 -2.3682 -2.1269 -2.1262 -1.8281 -1.8254 -1.5194 -1.5147 -1.2033 -1.1907 -1.1356 -1.1142 -1.0667 -1.0602 -0.9625 -0.9379 -0.8666 -0.8493 -0.8000 -0.7814 -0.6756 -0.6557 -0.3709 -0.3625 1.0975 1.1002 1.8524 1.8561 2.2257 2.2313 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 0.9999 0.9993 0.8898 0.6941 0.0568 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4619 0.0875 ( 11645 PWs) bands (ev): -19.6319 -19.6319 -19.3077 -19.3077 -18.6601 -18.6601 -17.9848 -17.9848 -17.3687 -17.3687 -16.2574 -16.2573 -10.4476 -10.4475 -8.5659 -8.5658 -6.6791 -6.6790 -6.0982 -6.0981 -5.4018 -5.4016 -4.9179 -4.9174 -4.7553 -4.7538 -4.5665 -4.5642 -4.3914 -4.3892 -4.1208 -4.1191 -3.8391 -3.8379 -3.3194 -3.3178 -3.1820 -3.1793 -2.9873 -2.9848 -2.5291 -2.5276 -2.3780 -2.3773 -2.0125 -2.0113 -1.7851 -1.7833 -1.5267 -1.5233 -1.2115 -1.2032 -1.1386 -1.1135 -1.0398 -1.0207 -0.9749 -0.9560 -0.9046 -0.8749 -0.8292 -0.8111 -0.6749 -0.6616 -0.3795 -0.3733 1.2482 1.2515 1.7876 1.7898 1.9990 2.0000 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 0.9998 0.9925 0.9369 0.3403 0.1200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4619 0.2333 ( 11656 PWs) bands (ev): -19.6318 -19.6318 -19.3078 -19.3078 -18.6599 -18.6599 -17.9850 -17.9850 -17.3687 -17.3687 -16.2574 -16.2573 -10.4476 -10.4475 -8.5666 -8.5665 -6.6562 -6.6560 -6.1380 -6.1378 -5.3975 -5.3968 -4.9047 -4.9035 -4.7808 -4.7802 -4.5595 -4.5581 -4.3819 -4.3772 -4.0013 -3.9966 -3.9002 -3.8993 -3.4561 -3.4537 -3.0971 -3.0959 -3.0007 -2.9989 -2.5088 -2.5070 -2.3768 -2.3762 -2.0253 -2.0244 -1.7690 -1.7668 -1.5324 -1.5277 -1.2282 -1.2177 -1.1486 -1.1085 -1.0788 -1.0583 -0.9642 -0.9431 -0.8753 -0.8434 -0.8217 -0.7966 -0.6913 -0.6721 -0.3621 -0.3557 1.2281 1.2312 1.8168 1.8182 1.9890 1.9903 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 0.9999 0.9996 0.9388 0.5952 0.2296 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4619-0.0583 ( 11662 PWs) bands (ev): -19.6318 -19.6318 -19.3078 -19.3078 -18.6599 -18.6599 -17.9850 -17.9850 -17.3687 -17.3687 -16.2574 -16.2573 -10.4475 -10.4475 -8.5669 -8.5667 -6.6558 -6.6556 -6.1375 -6.1371 -5.3933 -5.3930 -4.9142 -4.9131 -4.7974 -4.7955 -4.5395 -4.5383 -4.3358 -4.3344 -4.1186 -4.1132 -3.8332 -3.8280 -3.4375 -3.4362 -3.1023 -3.1008 -3.0040 -3.0012 -2.5255 -2.5235 -2.3735 -2.3718 -2.0177 -2.0164 -1.7752 -1.7736 -1.5320 -1.5290 -1.2122 -1.1985 -1.1555 -1.1317 -1.0721 -1.0337 -0.9596 -0.9460 -0.8732 -0.8564 -0.8165 -0.8047 -0.6961 -0.6713 -0.3726 -0.3595 1.2376 1.2408 1.7807 1.7821 2.0150 2.0166 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 0.9999 0.9996 0.9292 0.7918 0.1684 0.0788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6928 0.1167 ( 11650 PWs) bands (ev): -19.6296 -19.6296 -19.3061 -19.3061 -18.6594 -18.6594 -17.9866 -17.9866 -17.3709 -17.3709 -16.2570 -16.2569 -10.5285 -10.5284 -8.5175 -8.5173 -6.6508 -6.6507 -6.0782 -6.0780 -5.2695 -5.2692 -4.8579 -4.8571 -4.7634 -4.7618 -4.5237 -4.5219 -4.3811 -4.3795 -4.1313 -4.1296 -3.8508 -3.8503 -3.3362 -3.3346 -3.2031 -3.2012 -2.9866 -2.9838 -2.6909 -2.6884 -2.3739 -2.3718 -1.9963 -1.9946 -1.7623 -1.7600 -1.5250 -1.5181 -1.2297 -1.2183 -1.1697 -1.1593 -1.0650 -1.0553 -0.9724 -0.9460 -0.9201 -0.8921 -0.8583 -0.8343 -0.6769 -0.6665 -0.3683 -0.3649 1.3110 1.3133 1.4436 1.4461 1.9555 1.9587 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 0.9999 0.9996 0.9976 0.9813 0.8144 0.4285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6928 0.2625 ( 11638 PWs) bands (ev): -19.6295 -19.6295 -19.3062 -19.3062 -18.6592 -18.6592 -17.9867 -17.9867 -17.3709 -17.3709 -16.2570 -16.2569 -10.5285 -10.5285 -8.5180 -8.5178 -6.6268 -6.6266 -6.1236 -6.1234 -5.2439 -5.2427 -4.8866 -4.8850 -4.7727 -4.7722 -4.5008 -4.4996 -4.3606 -4.3564 -4.0236 -4.0195 -3.9364 -3.9356 -3.4496 -3.4471 -3.1185 -3.1169 -3.0015 -3.0006 -2.6858 -2.6825 -2.3709 -2.3689 -2.0027 -2.0009 -1.7441 -1.7402 -1.5135 -1.5060 -1.3015 -1.2929 -1.1398 -1.1211 -1.0880 -1.0654 -0.9730 -0.9525 -0.8880 -0.8496 -0.8257 -0.8137 -0.7229 -0.6980 -0.3509 -0.3474 1.3044 1.3069 1.4423 1.4444 1.9574 1.9608 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 0.9998 0.9750 0.6980 0.2851 0.1422 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6928-0.0292 ( 11661 PWs) bands (ev): -19.6295 -19.6295 -19.3062 -19.3062 -18.6593 -18.6592 -17.9867 -17.9867 -17.3709 -17.3709 -16.2570 -16.2569 -10.5284 -10.5284 -8.5183 -8.5182 -6.6255 -6.6254 -6.1242 -6.1238 -5.2363 -5.2354 -4.9097 -4.9080 -4.7769 -4.7753 -4.4676 -4.4669 -4.3299 -4.3280 -4.1338 -4.1304 -3.8757 -3.8716 -3.4309 -3.4297 -3.1377 -3.1359 -2.9874 -2.9853 -2.7002 -2.6973 -2.3714 -2.3690 -1.9884 -1.9875 -1.7578 -1.7560 -1.5172 -1.5118 -1.2809 -1.2746 -1.1447 -1.1337 -1.0708 -1.0548 -0.9748 -0.9369 -0.8937 -0.8609 -0.8366 -0.8226 -0.7212 -0.6947 -0.3611 -0.3498 1.3170 1.3194 1.4245 1.4276 1.9577 1.9602 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 0.9993 0.9833 0.8415 0.4710 0.2410 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309-0.0000 ( 11652 PWs) bands (ev): -19.6306 -19.6306 -19.3058 -19.3058 -18.6597 -18.6597 -17.9874 -17.9874 -17.3719 -17.3719 -16.2580 -16.2580 -10.5293 -10.5293 -8.4643 -8.4642 -6.6364 -6.6363 -6.0742 -6.0741 -5.2750 -5.2747 -4.8589 -4.8581 -4.7542 -4.7531 -4.5300 -4.5289 -4.3828 -4.3813 -4.1400 -4.1389 -3.8523 -3.8512 -3.3297 -3.3289 -3.1812 -3.1808 -2.9424 -2.9407 -2.8886 -2.8874 -2.3710 -2.3695 -2.0378 -2.0366 -1.7741 -1.7734 -1.4831 -1.4816 -1.2692 -1.2645 -1.1686 -1.1625 -1.0666 -1.0607 -0.9751 -0.9568 -0.9144 -0.9012 -0.8468 -0.8389 -0.6750 -0.6639 -0.3660 -0.3607 1.2256 1.2285 1.4731 1.4748 1.9675 1.9696 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 0.9998 0.9963 0.9904 0.6538 0.5131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309 0.1458 ( 11620 PWs) bands (ev): -19.6305 -19.6305 -19.3060 -19.3060 -18.6595 -18.6595 -17.9875 -17.9875 -17.3719 -17.3719 -16.2580 -16.2580 -10.5293 -10.5293 -8.4648 -8.4647 -6.6119 -6.6116 -6.1213 -6.1208 -5.2415 -5.2405 -4.9208 -4.9194 -4.7459 -4.7444 -4.4761 -4.4738 -4.3544 -4.3525 -4.1050 -4.1023 -3.9067 -3.9033 -3.4201 -3.4185 -3.1179 -3.1170 -2.9583 -2.9565 -2.8770 -2.8765 -2.3698 -2.3685 -2.0358 -2.0341 -1.7625 -1.7606 -1.4702 -1.4645 -1.3318 -1.3218 -1.1383 -1.1294 -1.0884 -1.0709 -0.9877 -0.9554 -0.8855 -0.8619 -0.8314 -0.8192 -0.7222 -0.6951 -0.3449 -0.3373 1.2242 1.2267 1.4609 1.4626 1.9618 1.9642 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 0.9998 0.9699 0.8506 0.3774 0.1984 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309-0.1459 ( 11620 PWs) bands (ev): -19.6305 -19.6305 -19.3060 -19.3060 -18.6595 -18.6595 -17.9875 -17.9875 -17.3719 -17.3719 -16.2580 -16.2580 -10.5293 -10.5292 -8.4650 -8.4649 -6.6107 -6.6106 -6.1214 -6.1211 -5.2430 -5.2419 -4.9157 -4.9137 -4.7543 -4.7530 -4.4807 -4.4800 -4.3600 -4.3572 -4.0764 -4.0728 -3.9134 -3.9123 -3.4360 -3.4343 -3.0994 -3.0975 -2.9698 -2.9694 -2.8735 -2.8730 -2.3700 -2.3690 -2.0351 -2.0346 -1.7692 -1.7659 -1.4656 -1.4613 -1.3219 -1.3159 -1.1568 -1.1493 -1.0815 -1.0668 -0.9782 -0.9508 -0.8876 -0.8602 -0.8203 -0.8040 -0.7266 -0.7038 -0.3537 -0.3477 1.2203 1.2229 1.4613 1.4631 1.9834 1.9851 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 0.9997 0.9743 0.8340 0.2117 0.0747 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.0291 ( 11630 PWs) bands (ev): -19.6335 -19.6335 -19.3073 -19.3072 -18.6605 -18.6605 -17.9861 -17.9861 -17.3703 -17.3703 -16.2591 -16.2591 -10.4490 -10.4489 -8.4797 -8.4795 -6.6624 -6.6623 -6.0955 -6.0953 -5.4068 -5.4060 -4.8950 -4.8938 -4.7672 -4.7656 -4.5684 -4.5661 -4.4013 -4.3984 -4.1401 -4.1372 -3.8414 -3.8402 -3.3184 -3.3164 -3.1891 -3.1880 -3.0059 -3.0035 -2.6531 -2.6506 -2.3552 -2.3517 -2.0051 -2.0034 -1.8032 -1.7972 -1.5442 -1.5383 -1.2978 -1.2899 -1.1823 -1.1784 -1.0448 -1.0300 -1.0070 -0.9943 -0.9080 -0.8864 -0.8323 -0.8278 -0.6687 -0.6588 -0.4012 -0.3948 1.1186 1.1207 1.8366 1.8410 2.0648 2.0671 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 0.9941 0.9719 0.3937 0.3172 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 0.1750 ( 11635 PWs) bands (ev): -19.6334 -19.6334 -19.3074 -19.3074 -18.6603 -18.6603 -17.9863 -17.9863 -17.3703 -17.3703 -16.2591 -16.2591 -10.4490 -10.4489 -8.4805 -8.4803 -6.6387 -6.6385 -6.1372 -6.1367 -5.3976 -5.3966 -4.9141 -4.9132 -4.7803 -4.7771 -4.5292 -4.5274 -4.3398 -4.3382 -4.1506 -4.1470 -3.8621 -3.8574 -3.4206 -3.4194 -3.1365 -3.1359 -2.9896 -2.9869 -2.6557 -2.6532 -2.3548 -2.3512 -1.9990 -1.9985 -1.7861 -1.7806 -1.5493 -1.5453 -1.3327 -1.3191 -1.1647 -1.1521 -1.0952 -1.0675 -0.9955 -0.9715 -0.8884 -0.8662 -0.8182 -0.8159 -0.6953 -0.6729 -0.3802 -0.3708 1.1049 1.1069 1.8286 1.8333 2.0802 2.0824 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 0.9999 0.9756 0.8869 0.1874 0.1630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.1167 ( 11628 PWs) bands (ev): -19.6334 -19.6334 -19.3074 -19.3074 -18.6603 -18.6603 -17.9863 -17.9863 -17.3703 -17.3703 -16.2591 -16.2590 -10.4490 -10.4489 -8.4805 -8.4803 -6.6384 -6.6382 -6.1364 -6.1363 -5.3991 -5.3983 -4.8897 -4.8885 -4.7983 -4.7975 -4.5557 -4.5547 -4.3780 -4.3744 -4.0247 -4.0217 -3.9088 -3.9067 -3.4563 -3.4545 -3.1110 -3.1082 -3.0049 -3.0032 -2.6422 -2.6392 -2.3558 -2.3533 -2.0122 -2.0107 -1.7837 -1.7766 -1.5388 -1.5339 -1.3521 -1.3458 -1.1403 -1.1338 -1.1032 -1.0778 -0.9890 -0.9565 -0.8980 -0.8520 -0.8260 -0.8054 -0.7026 -0.6810 -0.3848 -0.3773 1.0999 1.1019 1.8688 1.8732 2.0522 2.0546 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 0.9998 0.9879 0.7335 0.2890 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.8382 ev ! total energy = -299.62415565 Ry Harris-Foulkes estimate = -299.62415565 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -219.24281813 Ry hartree contribution = 136.11111166 Ry xc contribution = -98.98209122 Ry ewald contribution = -117.50905087 Ry smearing contrib. (-TS) = -0.00130708 Ry convergence has been achieved in 30 iterations Writing output data file FexSi2O3x2.save init_run : 17.27s CPU 35.11s WALL ( 1 calls) electrons : 916.92s CPU 933.46s WALL ( 1 calls) Called by init_run: wfcinit : 11.98s CPU 14.12s WALL ( 1 calls) potinit : 0.76s CPU 3.16s WALL ( 1 calls) Called by electrons: c_bands : 746.28s CPU 758.32s WALL ( 30 calls) sum_band : 139.59s CPU 141.05s WALL ( 30 calls) v_of_rho : 0.80s CPU 2.16s WALL ( 31 calls) v_h : 0.07s CPU 0.10s WALL ( 31 calls) v_xc : 0.72s CPU 1.53s WALL ( 31 calls) newd : 29.77s CPU 30.31s WALL ( 31 calls) mix_rho : 0.67s CPU 2.35s WALL ( 30 calls) Called by c_bands: init_us_2 : 2.38s CPU 2.85s WALL ( 2318 calls) cegterg : 703.57s CPU 715.20s WALL ( 1140 calls) Called by sum_band: sum_band:bec : 10.47s CPU 10.65s WALL ( 1140 calls) addusdens : 15.38s CPU 15.50s WALL ( 30 calls) Called by *egterg: h_psi : 431.46s CPU 435.96s WALL ( 4045 calls) s_psi : 50.49s CPU 50.61s WALL ( 4045 calls) g_psi : 0.77s CPU 0.89s WALL ( 2867 calls) cdiaghg : 99.50s CPU 100.12s WALL ( 4007 calls) cegterg:over : 58.59s CPU 58.01s WALL ( 2867 calls) cegterg:upda : 12.55s CPU 13.35s WALL ( 2867 calls) cegterg:last : 7.77s CPU 8.12s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 319.36s CPU 321.93s WALL ( 4045 calls) h_psi:vnl : 111.07s CPU 112.71s WALL ( 4045 calls) add_vuspsi : 41.63s CPU 43.22s WALL ( 4045 calls) General routines calbec : 99.53s CPU 99.53s WALL ( 5185 calls) fft : 2.10s CPU 3.36s WALL ( 945 calls) ffts : 0.20s CPU 0.34s WALL ( 244 calls) fftw : 371.76s CPU 373.19s WALL ( 908100 calls) interpolate : 0.58s CPU 0.99s WALL ( 244 calls) Parallel routines fft_scatter : 210.81s CPU 209.75s WALL ( 909289 calls) PWSCF : 15m49.45s CPU 17m53.93s WALL This run was terminated on: 4:57:22 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=