Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:18 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 16 2629 2629 371 Max 62 62 17 2632 2632 376 Sum 4345 4345 1177 189377 189377 26813 bravais-lattice index = 14 lattice parameter (alat) = 14.0548 a.u. unit-cell volume = 1963.1830 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.054819 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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: /users/gautes/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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 189377 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.63 Mb ( 666, 160) NL pseudopotentials 2.17 Mb ( 333, 428) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2630) G-vector shells 0.01 Mb ( 875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.50 Mb ( 666, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.09 Mb ( 428, 2, 160) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 133.92148, renormalised to 134.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 149.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 49.0 secs total energy = -907.70056960 Ry Harris-Foulkes estimate = -909.68689490 Ry estimated scf accuracy < 2.76072511 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.6 total cpu time spent up to now is 94.1 secs total energy = -903.10062925 Ry Harris-Foulkes estimate = -912.52733031 Ry estimated scf accuracy < 39.63955665 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 4.0 total cpu time spent up to now is 136.9 secs total energy = -909.11024288 Ry Harris-Foulkes estimate = -909.39327872 Ry estimated scf accuracy < 1.14369784 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-04, avg # of iterations = 3.7 total cpu time spent up to now is 171.3 secs total energy = -909.10559998 Ry Harris-Foulkes estimate = -909.18561265 Ry estimated scf accuracy < 0.38107339 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 3.0 total cpu time spent up to now is 203.5 secs total energy = -908.47433650 Ry Harris-Foulkes estimate = -909.64491108 Ry estimated scf accuracy < 42.37026834 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 234.5 secs total energy = -909.11504920 Ry Harris-Foulkes estimate = -909.13140651 Ry estimated scf accuracy < 0.52442103 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 263.6 secs total energy = -909.11765314 Ry Harris-Foulkes estimate = -909.12725498 Ry estimated scf accuracy < 0.15581779 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.2 total cpu time spent up to now is 292.9 secs total energy = -909.11666629 Ry Harris-Foulkes estimate = -909.12130640 Ry estimated scf accuracy < 0.03424166 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 6.2 total cpu time spent up to now is 330.3 secs total energy = -909.11835924 Ry Harris-Foulkes estimate = -909.11861459 Ry estimated scf accuracy < 0.00154240 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 7.3 total cpu time spent up to now is 371.6 secs total energy = -909.11850770 Ry Harris-Foulkes estimate = -909.11854732 Ry estimated scf accuracy < 0.00011960 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 2.5 total cpu time spent up to now is 407.8 secs total energy = -909.11852580 Ry Harris-Foulkes estimate = -909.11853949 Ry estimated scf accuracy < 0.00016527 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 436.8 secs total energy = -909.11853084 Ry Harris-Foulkes estimate = -909.11853412 Ry estimated scf accuracy < 0.00006241 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 466.0 secs total energy = -909.11853180 Ry Harris-Foulkes estimate = -909.11853267 Ry estimated scf accuracy < 0.00001606 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 495.0 secs total energy = -909.11853202 Ry Harris-Foulkes estimate = -909.11853230 Ry estimated scf accuracy < 0.00000662 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 524.1 secs total energy = -909.11853179 Ry Harris-Foulkes estimate = -909.11853222 Ry estimated scf accuracy < 0.00000385 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 631.9 secs total energy = -909.11853133 Ry Harris-Foulkes estimate = -909.11853290 Ry estimated scf accuracy < 0.00005129 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 660.8 secs total energy = -909.11853113 Ry Harris-Foulkes estimate = -909.11853325 Ry estimated scf accuracy < 0.00007781 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 690.0 secs total energy = -909.11853220 Ry Harris-Foulkes estimate = -909.11853220 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 3.1 total cpu time spent up to now is 730.0 secs total energy = -909.11853221 Ry Harris-Foulkes estimate = -909.11853221 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-12, avg # of iterations = 2.0 total cpu time spent up to now is 795.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23589 PWs) bands (ev): -19.1846 -19.1846 -18.7750 -18.7750 -18.7750 -18.7750 -18.7749 -18.7749 -18.7218 -18.7218 -18.7218 -18.7218 -18.6735 -18.6735 -18.6735 -18.6735 -18.6722 -18.6722 -18.5705 -18.5705 -18.5681 -18.5681 -18.5681 -18.5681 -14.8441 -14.8441 -14.8020 -14.8020 -3.8043 -3.8043 -3.5690 -3.5690 -2.6462 -2.6462 -2.6462 -2.6462 -2.4231 -2.4231 -2.3647 -2.3647 -2.3647 -2.3647 -2.2087 -2.2087 -2.2087 -2.2087 -1.4911 -1.4911 -1.4892 -1.4892 -1.4891 -1.4891 -1.3447 -1.3447 -1.3439 -1.3439 -1.3439 -1.3439 -1.3170 -1.3170 -0.9281 -0.9281 -0.7893 -0.7893 -0.7875 -0.7875 -0.7116 -0.7116 -0.7116 -0.7116 -0.7062 -0.7062 -0.7062 -0.7062 -0.1121 -0.1121 -0.1121 -0.1121 0.1477 0.1477 0.1477 0.1477 0.1503 0.1503 0.2327 0.2327 0.2426 0.2426 0.2426 0.2426 0.2530 0.2530 0.2530 0.2530 0.4311 0.4311 0.4502 0.4502 0.4502 0.4502 0.5657 0.5657 0.5657 0.5657 0.5724 0.5724 0.5802 0.5802 0.6800 0.6800 0.6800 0.6800 3.7648 3.7648 3.7648 3.7648 3.8644 3.8644 3.9339 3.9339 3.9339 3.9339 4.0034 4.0034 4.0157 4.0157 4.0158 4.0158 4.1793 4.1793 4.4028 4.4028 4.4028 4.4028 4.4667 4.4667 4.9007 4.9007 4.9007 4.9007 5.1971 5.1971 5.1971 5.1971 5.2401 5.2401 6.1204 6.1204 6.1204 6.1204 6.1404 6.1404 8.1585 8.1585 10.3159 10.3159 10.3159 10.3159 10.3221 10.3221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1236 0.1236 0.1236 0.1236 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 23685 PWs) bands (ev): -19.1453 -19.1453 -18.8555 -18.8555 -18.8021 -18.8021 -18.8012 -18.8012 -18.7105 -18.7105 -18.7087 -18.7087 -18.6491 -18.6491 -18.6490 -18.6490 -18.6349 -18.6349 -18.5772 -18.5772 -18.5772 -18.5772 -18.5698 -18.5698 -14.8396 -14.8396 -14.8067 -14.8067 -3.7664 -3.7664 -3.5910 -3.5910 -2.5770 -2.5770 -2.5358 -2.5358 -2.3954 -2.3954 -2.3700 -2.3700 -2.2738 -2.2738 -2.2296 -2.2296 -2.2169 -2.2169 -1.5161 -1.5161 -1.4946 -1.4946 -1.4907 -1.4907 -1.4332 -1.4332 -1.4247 -1.4247 -1.3298 -1.3298 -1.1962 -1.1962 -1.0361 -1.0361 -0.8696 -0.8696 -0.8186 -0.8186 -0.7670 -0.7670 -0.6996 -0.6996 -0.6484 -0.6484 -0.6448 -0.6448 -0.2639 -0.2639 -0.2535 -0.2535 0.0547 0.0547 0.0904 0.0904 0.1138 0.1138 0.2009 0.2009 0.2076 0.2076 0.2537 0.2537 0.3056 0.3056 0.3589 0.3589 0.3809 0.3809 0.3999 0.3999 0.4350 0.4350 0.4356 0.4356 0.5687 0.5687 0.6096 0.6096 0.7348 0.7348 0.7372 0.7372 0.7675 0.7675 3.8166 3.8166 3.8548 3.8548 3.9334 3.9334 3.9698 3.9698 3.9791 3.9791 4.0258 4.0258 4.0528 4.0528 4.0625 4.0625 4.1892 4.1892 4.3501 4.3501 4.3769 4.3769 4.4448 4.4448 4.9365 4.9365 4.9521 4.9521 5.2225 5.2225 5.2331 5.2331 5.2653 5.2653 5.9328 5.9328 5.9444 5.9444 6.1273 6.1273 8.6317 8.6317 10.3344 10.3344 10.3360 10.3435 10.3441 10.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8723 0.8723 0.4871 0.4871 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 23690 PWs) bands (ev): -19.0814 -19.0814 -18.9435 -18.9435 -18.8197 -18.8197 -18.8184 -18.8184 -18.7074 -18.7074 -18.7051 -18.7051 -18.6145 -18.6145 -18.6107 -18.6107 -18.6099 -18.6099 -18.6016 -18.6016 -18.6009 -18.6009 -18.5686 -18.5686 -14.8334 -14.8334 -14.8132 -14.8132 -3.7180 -3.7180 -3.6228 -3.6228 -2.4806 -2.4806 -2.4000 -2.4000 -2.3952 -2.3952 -2.3699 -2.3699 -2.3332 -2.3332 -2.2291 -2.2291 -2.0341 -2.0341 -1.5404 -1.5404 -1.5093 -1.5093 -1.5034 -1.5034 -1.4989 -1.4989 -1.4774 -1.4774 -1.3479 -1.3479 -1.3158 -1.3158 -0.9634 -0.9634 -0.8749 -0.8749 -0.7695 -0.7695 -0.7684 -0.7684 -0.7327 -0.7327 -0.6684 -0.6684 -0.6534 -0.6534 -0.4410 -0.4410 -0.4150 -0.4150 -0.1059 -0.1059 0.1287 0.1287 0.1585 0.1585 0.1891 0.1891 0.2037 0.2037 0.2352 0.2352 0.2750 0.2750 0.2876 0.2876 0.2885 0.2885 0.3538 0.3538 0.4446 0.4446 0.4896 0.4896 0.6318 0.6318 0.6559 0.6559 0.7808 0.7808 0.7910 0.7910 0.8740 0.8740 3.8382 3.8382 3.9054 3.9054 3.9547 3.9547 4.0046 4.0046 4.0574 4.0574 4.1198 4.1198 4.1228 4.1228 4.1259 4.1259 4.2162 4.2162 4.2557 4.2557 4.2899 4.2899 4.4332 4.4332 4.9833 4.9833 5.0236 5.0236 5.2566 5.2566 5.4011 5.4011 5.4054 5.4054 5.6107 5.6107 5.6231 5.6231 6.1269 6.1269 9.6636 9.6636 9.7570 9.7570 10.3964 10.3964 10.4030 10.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9982 0.9982 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 23685 PWs) bands (ev): -19.1453 -19.1453 -18.8555 -18.8555 -18.8021 -18.8021 -18.8012 -18.8012 -18.7105 -18.7105 -18.7087 -18.7087 -18.6491 -18.6491 -18.6490 -18.6490 -18.6349 -18.6349 -18.5772 -18.5772 -18.5772 -18.5772 -18.5698 -18.5698 -14.8396 -14.8396 -14.8067 -14.8067 -3.7664 -3.7664 -3.5910 -3.5910 -2.5770 -2.5770 -2.5358 -2.5358 -2.3954 -2.3954 -2.3700 -2.3700 -2.2738 -2.2738 -2.2296 -2.2296 -2.2169 -2.2169 -1.5161 -1.5161 -1.4947 -1.4947 -1.4907 -1.4907 -1.4332 -1.4332 -1.4247 -1.4247 -1.3298 -1.3298 -1.1963 -1.1963 -1.0361 -1.0361 -0.8695 -0.8695 -0.8186 -0.8186 -0.7670 -0.7670 -0.6996 -0.6996 -0.6484 -0.6484 -0.6448 -0.6448 -0.2639 -0.2639 -0.2535 -0.2535 0.0547 0.0547 0.0904 0.0904 0.1138 0.1138 0.2009 0.2009 0.2076 0.2076 0.2537 0.2537 0.3056 0.3056 0.3589 0.3589 0.3809 0.3809 0.3999 0.3999 0.4350 0.4350 0.4356 0.4356 0.5687 0.5687 0.6096 0.6096 0.7348 0.7348 0.7372 0.7372 0.7675 0.7675 3.8167 3.8167 3.8548 3.8548 3.9334 3.9334 3.9698 3.9698 3.9791 3.9791 4.0258 4.0258 4.0528 4.0528 4.0625 4.0625 4.1892 4.1892 4.3500 4.3500 4.3769 4.3769 4.4448 4.4448 4.9365 4.9365 4.9521 4.9521 5.2225 5.2225 5.2331 5.2331 5.2653 5.2653 5.9328 5.9328 5.9444 5.9444 6.1273 6.1273 8.6317 8.6317 10.3344 10.3344 10.3360 10.3360 10.3441 10.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8723 0.8723 0.4871 0.4871 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 23700 PWs) bands (ev): -19.1312 -19.1312 -18.8538 -18.8538 -18.8221 -18.8221 -18.8220 -18.8220 -18.6997 -18.6997 -18.6986 -18.6986 -18.6765 -18.6765 -18.6244 -18.6244 -18.6239 -18.6239 -18.5910 -18.5910 -18.5698 -18.5698 -18.5680 -18.5680 -14.8379 -14.8379 -14.8085 -14.8085 -3.7536 -3.7536 -3.5975 -3.5975 -2.5672 -2.5672 -2.5137 -2.5137 -2.3869 -2.3869 -2.3615 -2.3615 -2.2470 -2.2470 -2.2352 -2.2352 -2.1603 -2.1603 -1.5381 -1.5381 -1.5219 -1.5219 -1.4658 -1.4658 -1.4395 -1.4395 -1.4389 -1.4389 -1.3787 -1.3787 -1.1712 -1.1712 -0.9822 -0.9822 -0.9792 -0.9792 -0.8522 -0.8522 -0.8031 -0.8031 -0.7831 -0.7831 -0.5983 -0.5983 -0.5546 -0.5546 -0.2685 -0.2685 -0.0870 -0.0870 -0.0849 -0.0849 -0.0285 -0.0285 0.0842 0.0842 0.1722 0.1722 0.1891 0.1891 0.2101 0.2101 0.2193 0.2193 0.4033 0.4033 0.4273 0.4273 0.4400 0.4400 0.4473 0.4473 0.4923 0.4923 0.5382 0.5382 0.5859 0.5859 0.6714 0.6714 0.8310 0.8310 0.8356 0.8356 3.8625 3.8625 3.8913 3.8913 3.9383 3.9383 3.9765 3.9765 4.0094 4.0094 4.0139 4.0139 4.0522 4.0522 4.0827 4.0827 4.1843 4.1843 4.3359 4.3359 4.3771 4.3771 4.4302 4.4302 4.9525 4.9525 4.9748 4.9748 5.1483 5.1483 5.2875 5.2875 5.3132 5.3132 5.8546 5.8546 6.0061 6.0061 6.0188 6.0188 8.7682 8.7682 10.1541 10.1541 10.3985 10.3985 10.4033 10.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9508 0.9508 0.4842 0.4842 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 23720 PWs) bands (ev): -19.0603 -19.0603 -18.9391 -18.9391 -18.8537 -18.8537 -18.8379 -18.8379 -18.6919 -18.6919 -18.6813 -18.6813 -18.6523 -18.6523 -18.6219 -18.6219 -18.6029 -18.6029 -18.5952 -18.5952 -18.5772 -18.5772 -18.5685 -18.5685 -14.8305 -14.8305 -14.8161 -14.8161 -3.7019 -3.7019 -3.6316 -3.6315 -2.4783 -2.4783 -2.4371 -2.4371 -2.3889 -2.3889 -2.3446 -2.3446 -2.2987 -2.2987 -2.2071 -2.2071 -1.8731 -1.8731 -1.5664 -1.5664 -1.5537 -1.5537 -1.5268 -1.5268 -1.5140 -1.5140 -1.4440 -1.4440 -1.3630 -1.3630 -1.2898 -1.2898 -1.0695 -1.0695 -0.9811 -0.9811 -0.9382 -0.9382 -0.7471 -0.7471 -0.6719 -0.6719 -0.5808 -0.5808 -0.5655 -0.5655 -0.4644 -0.4644 -0.4216 -0.4216 -0.1698 -0.1698 -0.0174 -0.0174 0.0237 0.0237 0.0818 0.0818 0.2080 0.2080 0.2860 0.2860 0.3275 0.3275 0.3914 0.3914 0.4029 0.4029 0.4494 0.4494 0.4665 0.4665 0.5064 0.5064 0.5790 0.5790 0.5914 0.5914 0.7050 0.7050 0.8667 0.8667 0.9224 0.9224 3.9002 3.9002 3.9517 3.9517 3.9732 3.9732 4.0061 4.0061 4.0591 4.0591 4.0992 4.0992 4.1295 4.1295 4.1452 4.1452 4.1895 4.1895 4.2571 4.2571 4.3203 4.3203 4.3982 4.3982 5.0154 5.0154 5.0755 5.0755 5.1513 5.1513 5.3960 5.3960 5.4015 5.4015 5.5943 5.5943 5.7623 5.7623 5.9732 5.9732 9.5729 9.5729 10.0049 10.0049 10.3969 10.3969 10.4441 10.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9838 0.9838 0.1659 0.1659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 23724 PWs) bands (ev): -19.0889 -19.0889 -18.9096 -18.9096 -18.8528 -18.8528 -18.8227 -18.8227 -18.7017 -18.7017 -18.6749 -18.6749 -18.6609 -18.6609 -18.6123 -18.6123 -18.6106 -18.6106 -18.6002 -18.6002 -18.5784 -18.5784 -18.5688 -18.5688 -14.8335 -14.8335 -14.8130 -14.8130 -3.7214 -3.7214 -3.6185 -3.6185 -2.5052 -2.5052 -2.4377 -2.4377 -2.3901 -2.3901 -2.3673 -2.3673 -2.3051 -2.3051 -2.2084 -2.2084 -2.0024 -2.0024 -1.5531 -1.5531 -1.5257 -1.5257 -1.5159 -1.5159 -1.5114 -1.5114 -1.4359 -1.4359 -1.3458 -1.3458 -1.1758 -1.1758 -1.0658 -1.0658 -1.0355 -1.0355 -0.8416 -0.8416 -0.7708 -0.7708 -0.6609 -0.6609 -0.6539 -0.6539 -0.6017 -0.6017 -0.4310 -0.4310 -0.2521 -0.2521 -0.2324 -0.2324 -0.0139 -0.0139 0.0490 0.0490 0.1981 0.1981 0.2625 0.2625 0.2857 0.2857 0.2970 0.2970 0.3645 0.3645 0.3728 0.3728 0.4117 0.4117 0.4744 0.4744 0.5219 0.5219 0.5352 0.5352 0.5742 0.5742 0.7588 0.7588 0.8076 0.8076 0.8852 0.8852 3.8842 3.8842 3.9298 3.9298 3.9594 3.9594 3.9806 3.9806 4.0453 4.0453 4.0676 4.0676 4.1112 4.1112 4.1393 4.1393 4.2022 4.2022 4.2718 4.2718 4.3419 4.3419 4.4099 4.4099 4.9968 4.9968 5.0231 5.0231 5.2207 5.2207 5.2390 5.2390 5.4358 5.4358 5.6114 5.6114 5.9028 5.9028 5.9920 5.9920 9.2660 9.2660 10.2591 10.2592 10.3560 10.3560 10.3841 10.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9254 0.9254 0.0772 0.0772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 23690 PWs) bands (ev): -19.0814 -19.0814 -18.9435 -18.9435 -18.8197 -18.8197 -18.8184 -18.8184 -18.7074 -18.7074 -18.7051 -18.7051 -18.6146 -18.6146 -18.6106 -18.6106 -18.6099 -18.6099 -18.6016 -18.6016 -18.6009 -18.6009 -18.5686 -18.5686 -14.8334 -14.8334 -14.8132 -14.8132 -3.7180 -3.7180 -3.6228 -3.6228 -2.4806 -2.4806 -2.4000 -2.4000 -2.3952 -2.3952 -2.3699 -2.3699 -2.3332 -2.3332 -2.2291 -2.2291 -2.0341 -2.0341 -1.5404 -1.5404 -1.5093 -1.5093 -1.5034 -1.5034 -1.4990 -1.4990 -1.4774 -1.4774 -1.3479 -1.3479 -1.3158 -1.3158 -0.9634 -0.9634 -0.8749 -0.8749 -0.7695 -0.7695 -0.7684 -0.7684 -0.7327 -0.7327 -0.6684 -0.6684 -0.6534 -0.6534 -0.4409 -0.4409 -0.4150 -0.4150 -0.1059 -0.1059 0.1287 0.1287 0.1585 0.1585 0.1891 0.1891 0.2037 0.2037 0.2352 0.2352 0.2750 0.2750 0.2876 0.2876 0.2885 0.2885 0.3538 0.3538 0.4446 0.4446 0.4896 0.4896 0.6318 0.6318 0.6559 0.6559 0.7808 0.7808 0.7910 0.7910 0.8740 0.8740 3.8382 3.8382 3.9054 3.9054 3.9547 3.9547 4.0046 4.0046 4.0574 4.0574 4.1198 4.1198 4.1228 4.1228 4.1258 4.1258 4.2162 4.2162 4.2558 4.2558 4.2899 4.2899 4.4332 4.4332 4.9833 4.9833 5.0236 5.0236 5.2566 5.2566 5.4011 5.4011 5.4054 5.4054 5.6107 5.6107 5.6231 5.6231 6.1269 6.1269 9.6636 9.6636 9.7570 9.7570 10.3964 10.4012 10.4030 10.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9982 0.9982 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 23720 PWs) bands (ev): -19.0603 -19.0603 -18.9391 -18.9391 -18.8537 -18.8537 -18.8379 -18.8379 -18.6919 -18.6919 -18.6813 -18.6813 -18.6523 -18.6523 -18.6219 -18.6219 -18.6029 -18.6029 -18.5952 -18.5952 -18.5772 -18.5772 -18.5685 -18.5685 -14.8305 -14.8305 -14.8161 -14.8161 -3.7019 -3.7019 -3.6316 -3.6316 -2.4783 -2.4783 -2.4371 -2.4371 -2.3889 -2.3889 -2.3446 -2.3446 -2.2987 -2.2987 -2.2071 -2.2071 -1.8731 -1.8731 -1.5664 -1.5664 -1.5537 -1.5537 -1.5268 -1.5268 -1.5140 -1.5140 -1.4440 -1.4440 -1.3630 -1.3630 -1.2898 -1.2898 -1.0695 -1.0695 -0.9811 -0.9811 -0.9381 -0.9381 -0.7472 -0.7472 -0.6719 -0.6719 -0.5808 -0.5808 -0.5655 -0.5655 -0.4644 -0.4644 -0.4216 -0.4216 -0.1698 -0.1698 -0.0174 -0.0174 0.0237 0.0237 0.0818 0.0818 0.2080 0.2080 0.2860 0.2860 0.3275 0.3275 0.3914 0.3914 0.4029 0.4029 0.4494 0.4494 0.4665 0.4665 0.5064 0.5064 0.5790 0.5790 0.5914 0.5914 0.7050 0.7050 0.8667 0.8667 0.9224 0.9224 3.9002 3.9002 3.9517 3.9517 3.9732 3.9732 4.0061 4.0061 4.0591 4.0591 4.0992 4.0992 4.1295 4.1295 4.1452 4.1452 4.1895 4.1895 4.2571 4.2571 4.3203 4.3203 4.3982 4.3982 5.0154 5.0154 5.0755 5.0755 5.1513 5.1513 5.3960 5.3960 5.4015 5.4015 5.5943 5.5943 5.7623 5.7623 5.9732 5.9732 9.5729 9.5729 10.0049 10.0049 10.3969 10.3970 10.4440 10.5612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9838 0.9838 0.1658 0.1658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 23676 PWs) bands (ev): -18.9984 -18.9984 -18.9984 -18.9984 -18.8525 -18.8525 -18.8525 -18.8525 -18.6845 -18.6845 -18.6845 -18.6845 -18.6456 -18.6456 -18.6456 -18.6456 -18.5918 -18.5918 -18.5918 -18.5918 -18.5685 -18.5685 -18.5685 -18.5685 -14.8233 -14.8233 -14.8233 -14.8233 -3.6631 -3.6631 -3.6631 -3.6631 -2.4545 -2.4545 -2.4545 -2.4545 -2.3531 -2.3531 -2.3531 -2.3531 -2.2370 -2.2370 -2.2370 -2.2370 -1.5758 -1.5758 -1.5757 -1.5757 -1.5572 -1.5572 -1.5572 -1.5572 -1.5342 -1.5342 -1.5342 -1.5342 -1.4244 -1.4244 -1.4244 -1.4244 -1.0843 -1.0843 -1.0843 -1.0843 -0.7614 -0.7614 -0.7614 -0.7614 -0.7156 -0.7156 -0.7156 -0.7156 -0.4584 -0.4584 -0.4584 -0.4584 -0.3472 -0.3472 -0.3472 -0.3472 -0.0098 -0.0098 -0.0098 -0.0098 0.1688 0.1688 0.1689 0.1689 0.2061 0.2061 0.2061 0.2061 0.4748 0.4748 0.4748 0.4748 0.4849 0.4849 0.4849 0.4849 0.5251 0.5251 0.5251 0.5251 0.6080 0.6080 0.6080 0.6080 0.9629 0.9629 0.9629 0.9629 3.9526 3.9526 3.9526 3.9526 4.0137 4.0137 4.0137 4.0137 4.0996 4.0996 4.0996 4.0996 4.1532 4.1532 4.1533 4.1533 4.1693 4.1693 4.1693 4.1693 4.3631 4.3631 4.3631 4.3631 5.0507 5.0507 5.0507 5.0507 5.3241 5.3241 5.3241 5.3241 5.4808 5.4808 5.4808 5.4808 5.8130 5.8130 5.8130 5.8130 9.9002 9.9002 9.9002 9.9002 10.3541 10.3541 10.3541 10.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7242 0.7242 0.7242 0.7242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 23720 PWs) bands (ev): -19.0603 -19.0603 -18.9391 -18.9391 -18.8537 -18.8537 -18.8379 -18.8379 -18.6919 -18.6919 -18.6813 -18.6813 -18.6523 -18.6523 -18.6219 -18.6219 -18.6029 -18.6029 -18.5952 -18.5952 -18.5772 -18.5772 -18.5685 -18.5685 -14.8305 -14.8305 -14.8161 -14.8161 -3.7019 -3.7019 -3.6316 -3.6316 -2.4783 -2.4783 -2.4371 -2.4371 -2.3889 -2.3889 -2.3446 -2.3446 -2.2987 -2.2987 -2.2071 -2.2071 -1.8731 -1.8731 -1.5664 -1.5664 -1.5537 -1.5537 -1.5268 -1.5268 -1.5140 -1.5140 -1.4440 -1.4440 -1.3630 -1.3630 -1.2898 -1.2898 -1.0695 -1.0695 -0.9811 -0.9811 -0.9382 -0.9382 -0.7471 -0.7471 -0.6719 -0.6719 -0.5808 -0.5808 -0.5655 -0.5655 -0.4644 -0.4644 -0.4216 -0.4216 -0.1698 -0.1698 -0.0174 -0.0174 0.0237 0.0237 0.0817 0.0817 0.2080 0.2080 0.2860 0.2860 0.3275 0.3275 0.3914 0.3914 0.4029 0.4029 0.4494 0.4494 0.4665 0.4665 0.5064 0.5064 0.5790 0.5790 0.5914 0.5914 0.7050 0.7050 0.8667 0.8667 0.9224 0.9224 3.9002 3.9002 3.9517 3.9517 3.9732 3.9732 4.0061 4.0061 4.0591 4.0591 4.0992 4.0992 4.1295 4.1295 4.1452 4.1452 4.1895 4.1895 4.2571 4.2571 4.3203 4.3203 4.3982 4.3982 5.0154 5.0154 5.0755 5.0755 5.1513 5.1513 5.3960 5.3960 5.4015 5.4015 5.5943 5.5943 5.7623 5.7623 5.9732 5.9732 9.5729 9.5729 10.0049 10.0049 10.3969 10.3969 10.4440 10.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9838 0.9838 0.1658 0.1658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 23724 PWs) bands (ev): -19.0889 -19.0889 -18.9096 -18.9096 -18.8528 -18.8528 -18.8227 -18.8227 -18.7017 -18.7017 -18.6749 -18.6749 -18.6609 -18.6609 -18.6123 -18.6123 -18.6106 -18.6106 -18.6001 -18.6001 -18.5784 -18.5784 -18.5688 -18.5688 -14.8335 -14.8335 -14.8130 -14.8130 -3.7214 -3.7214 -3.6185 -3.6185 -2.5052 -2.5052 -2.4377 -2.4377 -2.3901 -2.3901 -2.3673 -2.3673 -2.3051 -2.3051 -2.2084 -2.2084 -2.0024 -2.0024 -1.5531 -1.5531 -1.5257 -1.5257 -1.5159 -1.5159 -1.5114 -1.5114 -1.4359 -1.4359 -1.3457 -1.3457 -1.1758 -1.1758 -1.0658 -1.0658 -1.0355 -1.0355 -0.8416 -0.8416 -0.7708 -0.7708 -0.6609 -0.6609 -0.6539 -0.6539 -0.6017 -0.6017 -0.4310 -0.4310 -0.2521 -0.2521 -0.2324 -0.2324 -0.0139 -0.0139 0.0490 0.0490 0.1981 0.1981 0.2625 0.2625 0.2857 0.2857 0.2970 0.2970 0.3645 0.3645 0.3729 0.3729 0.4117 0.4117 0.4745 0.4745 0.5219 0.5219 0.5352 0.5352 0.5742 0.5742 0.7588 0.7588 0.8076 0.8076 0.8852 0.8852 3.8842 3.8842 3.9298 3.9298 3.9594 3.9594 3.9806 3.9806 4.0453 4.0453 4.0676 4.0676 4.1112 4.1112 4.1393 4.1393 4.2022 4.2022 4.2718 4.2718 4.3419 4.3419 4.4099 4.4099 4.9968 4.9968 5.0231 5.0231 5.2207 5.2207 5.2390 5.2390 5.4358 5.4358 5.6114 5.6114 5.9028 5.9028 5.9920 5.9920 9.2660 9.2660 10.2592 10.2592 10.3560 10.3560 10.3841 10.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9254 0.9254 0.0772 0.0772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 23780 PWs) bands (ev): -18.9955 -18.9955 -18.9948 -18.9948 -18.8622 -18.8622 -18.8611 -18.8611 -18.6633 -18.6633 -18.6611 -18.6611 -18.6590 -18.6590 -18.6587 -18.6587 -18.5922 -18.5922 -18.5907 -18.5907 -18.5721 -18.5721 -18.5720 -18.5720 -14.8233 -14.8233 -14.8233 -14.8233 -3.6637 -3.6637 -3.6630 -3.6630 -2.4544 -2.4544 -2.4280 -2.4280 -2.3995 -2.3995 -2.3206 -2.3206 -2.3099 -2.3099 -2.1841 -2.1841 -1.5831 -1.5831 -1.5710 -1.5710 -1.5645 -1.5645 -1.5478 -1.5478 -1.5449 -1.5449 -1.5439 -1.5439 -1.3995 -1.3995 -1.3970 -1.3970 -1.0256 -1.0256 -1.0205 -1.0205 -0.8940 -0.8940 -0.8732 -0.8732 -0.6420 -0.6420 -0.6305 -0.6305 -0.4895 -0.4895 -0.4344 -0.4344 -0.4252 -0.4252 -0.4230 -0.4230 0.0011 0.0011 0.0043 0.0043 0.0973 0.0973 0.1355 0.1355 0.3548 0.3548 0.3712 0.3712 0.3920 0.3920 0.4052 0.4052 0.5296 0.5296 0.5371 0.5371 0.5443 0.5443 0.5466 0.5466 0.5891 0.5891 0.5913 0.5913 0.9171 0.9171 0.9204 0.9204 3.9190 3.9190 3.9557 3.9557 4.0125 4.0125 4.0404 4.0404 4.0985 4.0985 4.1069 4.1069 4.1279 4.1279 4.1304 4.1304 4.2055 4.2055 4.2483 4.2483 4.3325 4.3325 4.3480 4.3480 5.0833 5.0833 5.1020 5.1020 5.1929 5.1929 5.1984 5.1984 5.5798 5.5798 5.5821 5.5821 5.7820 5.7820 5.7852 5.7852 9.9253 9.9253 9.9341 9.9341 10.4018 10.4018 10.4112 10.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9611 0.9611 0.8880 0.8880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.1021 ( 23685 PWs) bands (ev): -19.1453 -19.1453 -18.8555 -18.8555 -18.8021 -18.8021 -18.8012 -18.8012 -18.7105 -18.7105 -18.7087 -18.7087 -18.6491 -18.6491 -18.6490 -18.6490 -18.6349 -18.6349 -18.5772 -18.5772 -18.5772 -18.5772 -18.5698 -18.5698 -14.8396 -14.8396 -14.8067 -14.8067 -3.7664 -3.7664 -3.5910 -3.5910 -2.5770 -2.5770 -2.5358 -2.5358 -2.3954 -2.3954 -2.3700 -2.3700 -2.2738 -2.2738 -2.2297 -2.2297 -2.2169 -2.2169 -1.5161 -1.5161 -1.4946 -1.4946 -1.4907 -1.4907 -1.4332 -1.4332 -1.4247 -1.4247 -1.3298 -1.3298 -1.1962 -1.1962 -1.0361 -1.0361 -0.8696 -0.8696 -0.8186 -0.8186 -0.7670 -0.7670 -0.6996 -0.6996 -0.6484 -0.6484 -0.6448 -0.6448 -0.2639 -0.2639 -0.2535 -0.2535 0.0547 0.0547 0.0904 0.0904 0.1137 0.1137 0.2010 0.2010 0.2076 0.2076 0.2537 0.2537 0.3056 0.3056 0.3589 0.3589 0.3809 0.3809 0.3999 0.3999 0.4350 0.4350 0.4356 0.4356 0.5687 0.5687 0.6096 0.6096 0.7348 0.7348 0.7372 0.7372 0.7675 0.7675 3.8166 3.8166 3.8548 3.8548 3.9334 3.9334 3.9698 3.9698 3.9791 3.9791 4.0258 4.0258 4.0528 4.0528 4.0625 4.0625 4.1892 4.1892 4.3500 4.3500 4.3769 4.3769 4.4448 4.4448 4.9365 4.9365 4.9521 4.9521 5.2225 5.2225 5.2331 5.2331 5.2653 5.2653 5.9328 5.9328 5.9444 5.9444 6.1273 6.1273 8.6317 8.6317 10.3344 10.3344 10.3360 10.3438 10.3441 10.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8723 0.8723 0.4871 0.4871 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.2041 ( 23700 PWs) bands (ev): -19.1312 -19.1312 -18.8538 -18.8538 -18.8221 -18.8221 -18.8220 -18.8220 -18.6997 -18.6997 -18.6986 -18.6986 -18.6765 -18.6765 -18.6244 -18.6244 -18.6239 -18.6239 -18.5910 -18.5910 -18.5698 -18.5698 -18.5680 -18.5680 -14.8379 -14.8379 -14.8085 -14.8085 -3.7536 -3.7536 -3.5975 -3.5975 -2.5672 -2.5672 -2.5137 -2.5137 -2.3869 -2.3869 -2.3615 -2.3615 -2.2470 -2.2470 -2.2352 -2.2352 -2.1603 -2.1603 -1.5381 -1.5381 -1.5219 -1.5219 -1.4659 -1.4659 -1.4395 -1.4395 -1.4389 -1.4389 -1.3787 -1.3787 -1.1712 -1.1712 -0.9822 -0.9822 -0.9792 -0.9792 -0.8522 -0.8522 -0.8031 -0.8031 -0.7831 -0.7831 -0.5983 -0.5983 -0.5546 -0.5546 -0.2684 -0.2684 -0.0870 -0.0870 -0.0849 -0.0849 -0.0285 -0.0285 0.0842 0.0842 0.1722 0.1722 0.1891 0.1891 0.2101 0.2101 0.2193 0.2193 0.4033 0.4033 0.4273 0.4273 0.4400 0.4400 0.4473 0.4473 0.4923 0.4923 0.5382 0.5382 0.5859 0.5859 0.6714 0.6714 0.8310 0.8310 0.8356 0.8356 3.8625 3.8625 3.8913 3.8913 3.9383 3.9383 3.9765 3.9765 4.0094 4.0094 4.0139 4.0139 4.0522 4.0522 4.0827 4.0827 4.1843 4.1843 4.3359 4.3359 4.3771 4.3771 4.4302 4.4302 4.9525 4.9525 4.9748 4.9748 5.1483 5.1483 5.2875 5.2875 5.3132 5.3132 5.8546 5.8546 6.0061 6.0061 6.0188 6.0188 8.7682 8.7682 10.1542 10.1542 10.3990 10.4008 10.6977 10.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9508 0.9508 0.4841 0.4841 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.7144 ( 23720 PWs) bands (ev): -19.0603 -19.0603 -18.9391 -18.9391 -18.8538 -18.8538 -18.8379 -18.8379 -18.6919 -18.6919 -18.6813 -18.6813 -18.6523 -18.6523 -18.6219 -18.6219 -18.6029 -18.6029 -18.5952 -18.5952 -18.5772 -18.5772 -18.5685 -18.5685 -14.8305 -14.8305 -14.8161 -14.8161 -3.7019 -3.7019 -3.6316 -3.6315 -2.4783 -2.4783 -2.4371 -2.4371 -2.3889 -2.3889 -2.3446 -2.3446 -2.2987 -2.2987 -2.2071 -2.2071 -1.8731 -1.8731 -1.5664 -1.5664 -1.5537 -1.5537 -1.5268 -1.5268 -1.5140 -1.5140 -1.4440 -1.4440 -1.3630 -1.3630 -1.2898 -1.2898 -1.0695 -1.0695 -0.9811 -0.9811 -0.9381 -0.9381 -0.7471 -0.7471 -0.6719 -0.6719 -0.5808 -0.5808 -0.5655 -0.5655 -0.4644 -0.4644 -0.4216 -0.4216 -0.1698 -0.1698 -0.0174 -0.0174 0.0237 0.0237 0.0818 0.0818 0.2080 0.2080 0.2860 0.2860 0.3275 0.3275 0.3914 0.3914 0.4029 0.4029 0.4494 0.4494 0.4665 0.4665 0.5064 0.5064 0.5790 0.5790 0.5914 0.5914 0.7050 0.7050 0.8668 0.8668 0.9224 0.9224 3.9002 3.9002 3.9517 3.9517 3.9732 3.9732 4.0061 4.0061 4.0591 4.0591 4.0992 4.0992 4.1295 4.1295 4.1452 4.1452 4.1895 4.1895 4.2571 4.2571 4.3203 4.3203 4.3982 4.3982 5.0154 5.0154 5.0755 5.0755 5.1513 5.1513 5.3959 5.3959 5.4015 5.4015 5.5943 5.5943 5.7623 5.7623 5.9732 5.9732 9.5729 9.5729 10.0049 10.0049 10.3969 10.3969 10.4440 10.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9838 0.9838 0.1659 0.1659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.4082 ( 23724 PWs) bands (ev): -19.0889 -19.0889 -18.9096 -18.9096 -18.8528 -18.8528 -18.8227 -18.8227 -18.7017 -18.7017 -18.6749 -18.6749 -18.6610 -18.6610 -18.6123 -18.6123 -18.6106 -18.6106 -18.6001 -18.6001 -18.5784 -18.5784 -18.5689 -18.5689 -14.8335 -14.8335 -14.8130 -14.8130 -3.7214 -3.7214 -3.6185 -3.6185 -2.5052 -2.5052 -2.4378 -2.4378 -2.3901 -2.3901 -2.3673 -2.3673 -2.3051 -2.3051 -2.2084 -2.2084 -2.0024 -2.0024 -1.5531 -1.5531 -1.5257 -1.5257 -1.5159 -1.5159 -1.5114 -1.5114 -1.4359 -1.4359 -1.3457 -1.3457 -1.1758 -1.1758 -1.0658 -1.0658 -1.0355 -1.0355 -0.8416 -0.8416 -0.7708 -0.7708 -0.6609 -0.6609 -0.6539 -0.6539 -0.6018 -0.6018 -0.4310 -0.4310 -0.2521 -0.2521 -0.2324 -0.2324 -0.0139 -0.0139 0.0490 0.0490 0.1981 0.1981 0.2625 0.2625 0.2857 0.2857 0.2970 0.2970 0.3645 0.3645 0.3729 0.3729 0.4117 0.4117 0.4745 0.4745 0.5218 0.5218 0.5351 0.5351 0.5742 0.5742 0.7588 0.7588 0.8076 0.8076 0.8852 0.8852 3.8842 3.8842 3.9298 3.9298 3.9594 3.9594 3.9806 3.9806 4.0453 4.0453 4.0676 4.0676 4.1112 4.1112 4.1393 4.1393 4.2022 4.2022 4.2718 4.2718 4.3419 4.3419 4.4099 4.4099 4.9968 4.9968 5.0231 5.0231 5.2207 5.2207 5.2390 5.2390 5.4358 5.4358 5.6114 5.6114 5.9028 5.9028 5.9920 5.9920 9.2660 9.2660 10.2592 10.2592 10.3560 10.3560 10.3841 10.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9254 0.9254 0.0772 0.0772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.2041 ( 23690 PWs) bands (ev): -19.0814 -19.0814 -18.9435 -18.9435 -18.8197 -18.8197 -18.8184 -18.8184 -18.7074 -18.7074 -18.7051 -18.7051 -18.6145 -18.6145 -18.6107 -18.6107 -18.6099 -18.6099 -18.6016 -18.6016 -18.6009 -18.6009 -18.5686 -18.5686 -14.8334 -14.8334 -14.8132 -14.8132 -3.7180 -3.7180 -3.6228 -3.6228 -2.4806 -2.4806 -2.4000 -2.4000 -2.3952 -2.3952 -2.3699 -2.3699 -2.3332 -2.3332 -2.2291 -2.2291 -2.0341 -2.0341 -1.5405 -1.5405 -1.5093 -1.5093 -1.5034 -1.5034 -1.4989 -1.4989 -1.4774 -1.4774 -1.3479 -1.3479 -1.3158 -1.3158 -0.9634 -0.9634 -0.8749 -0.8749 -0.7695 -0.7695 -0.7684 -0.7684 -0.7327 -0.7327 -0.6684 -0.6684 -0.6534 -0.6534 -0.4410 -0.4410 -0.4150 -0.4150 -0.1059 -0.1059 0.1287 0.1287 0.1584 0.1584 0.1891 0.1891 0.2037 0.2037 0.2352 0.2352 0.2750 0.2750 0.2877 0.2877 0.2885 0.2885 0.3538 0.3538 0.4447 0.4447 0.4896 0.4896 0.6318 0.6318 0.6559 0.6559 0.7808 0.7808 0.7910 0.7910 0.8740 0.8740 3.8382 3.8382 3.9054 3.9054 3.9547 3.9547 4.0046 4.0046 4.0574 4.0574 4.1198 4.1198 4.1228 4.1228 4.1259 4.1259 4.2162 4.2162 4.2557 4.2557 4.2899 4.2899 4.4332 4.4332 4.9833 4.9833 5.0236 5.0236 5.2566 5.2566 5.4011 5.4011 5.4054 5.4054 5.6107 5.6107 5.6231 5.6231 6.1269 6.1269 9.6636 9.6636 9.7570 9.7570 10.3964 10.3999 10.4030 10.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9982 0.9982 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.5103 ( 23720 PWs) bands (ev): -19.0603 -19.0603 -18.9392 -18.9392 -18.8538 -18.8538 -18.8379 -18.8379 -18.6919 -18.6919 -18.6813 -18.6813 -18.6523 -18.6523 -18.6219 -18.6219 -18.6028 -18.6028 -18.5952 -18.5952 -18.5772 -18.5772 -18.5685 -18.5685 -14.8305 -14.8305 -14.8161 -14.8161 -3.7019 -3.7019 -3.6315 -3.6315 -2.4783 -2.4783 -2.4371 -2.4371 -2.3889 -2.3889 -2.3446 -2.3446 -2.2987 -2.2987 -2.2071 -2.2071 -1.8731 -1.8731 -1.5664 -1.5664 -1.5537 -1.5537 -1.5268 -1.5268 -1.5140 -1.5140 -1.4440 -1.4440 -1.3630 -1.3630 -1.2898 -1.2898 -1.0695 -1.0695 -0.9811 -0.9811 -0.9382 -0.9382 -0.7471 -0.7471 -0.6719 -0.6719 -0.5808 -0.5808 -0.5655 -0.5655 -0.4644 -0.4644 -0.4216 -0.4216 -0.1698 -0.1698 -0.0174 -0.0174 0.0237 0.0237 0.0817 0.0817 0.2080 0.2080 0.2860 0.2860 0.3275 0.3275 0.3914 0.3914 0.4029 0.4029 0.4494 0.4494 0.4665 0.4665 0.5064 0.5064 0.5790 0.5790 0.5914 0.5914 0.7050 0.7050 0.8668 0.8668 0.9224 0.9224 3.9002 3.9002 3.9517 3.9517 3.9732 3.9732 4.0061 4.0061 4.0591 4.0591 4.0992 4.0992 4.1295 4.1295 4.1452 4.1452 4.1895 4.1895 4.2570 4.2570 4.3203 4.3203 4.3982 4.3982 5.0154 5.0154 5.0755 5.0755 5.1513 5.1513 5.3959 5.3959 5.4015 5.4015 5.5943 5.5943 5.7623 5.7623 5.9732 5.9732 9.5729 9.5729 10.0049 10.0049 10.3969 10.3970 10.4441 10.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9838 0.9838 0.1658 0.1658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 23676 PWs) bands (ev): -18.9984 -18.9984 -18.9984 -18.9984 -18.8526 -18.8526 -18.8526 -18.8526 -18.6845 -18.6845 -18.6844 -18.6844 -18.6457 -18.6457 -18.6457 -18.6457 -18.5918 -18.5918 -18.5918 -18.5918 -18.5685 -18.5685 -18.5684 -18.5684 -14.8233 -14.8233 -14.8233 -14.8233 -3.6631 -3.6631 -3.6631 -3.6631 -2.4545 -2.4545 -2.4545 -2.4545 -2.3531 -2.3531 -2.3531 -2.3531 -2.2370 -2.2370 -2.2370 -2.2370 -1.5758 -1.5758 -1.5757 -1.5757 -1.5572 -1.5572 -1.5572 -1.5572 -1.5342 -1.5342 -1.5342 -1.5342 -1.4244 -1.4244 -1.4244 -1.4244 -1.0843 -1.0843 -1.0843 -1.0843 -0.7614 -0.7614 -0.7614 -0.7614 -0.7156 -0.7156 -0.7156 -0.7156 -0.4584 -0.4584 -0.4584 -0.4584 -0.3472 -0.3472 -0.3472 -0.3472 -0.0098 -0.0098 -0.0098 -0.0098 0.1688 0.1688 0.1689 0.1689 0.2061 0.2061 0.2062 0.2062 0.4748 0.4748 0.4748 0.4748 0.4849 0.4849 0.4849 0.4849 0.5251 0.5251 0.5251 0.5251 0.6080 0.6080 0.6080 0.6080 0.9629 0.9629 0.9629 0.9629 3.9526 3.9526 3.9526 3.9526 4.0137 4.0137 4.0137 4.0137 4.0996 4.0996 4.0996 4.0996 4.1532 4.1532 4.1533 4.1533 4.1693 4.1693 4.1693 4.1693 4.3631 4.3631 4.3631 4.3631 5.0507 5.0507 5.0507 5.0507 5.3241 5.3241 5.3241 5.3241 5.4808 5.4808 5.4808 5.4808 5.8130 5.8130 5.8130 5.8130 9.9002 9.9002 9.9002 9.9002 10.3541 10.3541 10.3541 10.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7242 0.7242 0.7241 0.7241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.1021 ( 23720 PWs) bands (ev): -19.0603 -19.0603 -18.9392 -18.9392 -18.8537 -18.8537 -18.8379 -18.8379 -18.6919 -18.6919 -18.6813 -18.6813 -18.6523 -18.6523 -18.6219 -18.6219 -18.6028 -18.6028 -18.5952 -18.5952 -18.5772 -18.5772 -18.5685 -18.5685 -14.8305 -14.8305 -14.8161 -14.8161 -3.7019 -3.7019 -3.6316 -3.6315 -2.4783 -2.4783 -2.4371 -2.4371 -2.3889 -2.3889 -2.3446 -2.3446 -2.2987 -2.2987 -2.2071 -2.2071 -1.8731 -1.8731 -1.5664 -1.5664 -1.5537 -1.5537 -1.5268 -1.5268 -1.5140 -1.5140 -1.4440 -1.4440 -1.3629 -1.3629 -1.2898 -1.2898 -1.0695 -1.0695 -0.9811 -0.9811 -0.9382 -0.9382 -0.7471 -0.7471 -0.6719 -0.6719 -0.5808 -0.5808 -0.5655 -0.5655 -0.4644 -0.4644 -0.4216 -0.4216 -0.1698 -0.1698 -0.0174 -0.0174 0.0237 0.0237 0.0818 0.0818 0.2080 0.2080 0.2860 0.2860 0.3275 0.3275 0.3914 0.3914 0.4029 0.4029 0.4494 0.4494 0.4665 0.4665 0.5064 0.5064 0.5790 0.5790 0.5914 0.5914 0.7050 0.7050 0.8668 0.8668 0.9224 0.9224 3.9002 3.9002 3.9517 3.9517 3.9732 3.9732 4.0061 4.0061 4.0591 4.0591 4.0992 4.0992 4.1295 4.1295 4.1452 4.1452 4.1895 4.1895 4.2571 4.2571 4.3203 4.3203 4.3982 4.3982 5.0154 5.0154 5.0755 5.0755 5.1513 5.1513 5.3959 5.3959 5.4015 5.4015 5.5943 5.5943 5.7623 5.7623 5.9732 5.9732 9.5729 9.5729 10.0049 10.0049 10.3969 10.3970 10.4440 10.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9838 0.9838 0.1658 0.1658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.7500 0.1443 0.1021 ( 23720 PWs) bands (ev): -19.0603 -19.0603 -18.9391 -18.9391 -18.8538 -18.8538 -18.8379 -18.8379 -18.6919 -18.6919 -18.6813 -18.6813 -18.6523 -18.6523 -18.6219 -18.6219 -18.6029 -18.6029 -18.5952 -18.5952 -18.5772 -18.5772 -18.5685 -18.5685 -14.8305 -14.8305 -14.8161 -14.8161 -3.7019 -3.7019 -3.6316 -3.6316 -2.4783 -2.4783 -2.4371 -2.4371 -2.3889 -2.3889 -2.3446 -2.3446 -2.2987 -2.2987 -2.2071 -2.2071 -1.8731 -1.8731 -1.5664 -1.5664 -1.5537 -1.5537 -1.5268 -1.5268 -1.5140 -1.5140 -1.4440 -1.4440 -1.3630 -1.3630 -1.2898 -1.2898 -1.0695 -1.0695 -0.9811 -0.9811 -0.9381 -0.9381 -0.7471 -0.7471 -0.6719 -0.6719 -0.5808 -0.5808 -0.5655 -0.5655 -0.4644 -0.4644 -0.4216 -0.4216 -0.1698 -0.1698 -0.0174 -0.0174 0.0237 0.0237 0.0818 0.0818 0.2080 0.2080 0.2860 0.2860 0.3275 0.3275 0.3914 0.3914 0.4029 0.4029 0.4494 0.4494 0.4665 0.4665 0.5064 0.5064 0.5790 0.5790 0.5914 0.5914 0.7050 0.7050 0.8668 0.8668 0.9224 0.9224 3.9002 3.9002 3.9517 3.9517 3.9732 3.9732 4.0061 4.0061 4.0591 4.0591 4.0992 4.0992 4.1295 4.1295 4.1452 4.1452 4.1895 4.1895 4.2571 4.2571 4.3203 4.3203 4.3982 4.3982 5.0154 5.0154 5.0755 5.0755 5.1513 5.1513 5.3959 5.3959 5.4015 5.4015 5.5943 5.5943 5.7623 5.7623 5.9732 5.9732 9.5729 9.5729 10.0049 10.0049 10.3969 10.3969 10.4440 10.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9838 0.9838 0.1658 0.1658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.7500 0.1443 0.4082 ( 23724 PWs) bands (ev): -19.0889 -19.0889 -18.9096 -18.9096 -18.8528 -18.8528 -18.8227 -18.8227 -18.7017 -18.7017 -18.6749 -18.6749 -18.6610 -18.6610 -18.6123 -18.6123 -18.6106 -18.6106 -18.6002 -18.6002 -18.5784 -18.5784 -18.5688 -18.5688 -14.8335 -14.8335 -14.8130 -14.8130 -3.7214 -3.7214 -3.6185 -3.6185 -2.5052 -2.5052 -2.4378 -2.4378 -2.3901 -2.3901 -2.3673 -2.3673 -2.3051 -2.3051 -2.2084 -2.2084 -2.0024 -2.0024 -1.5531 -1.5531 -1.5257 -1.5257 -1.5158 -1.5158 -1.5114 -1.5114 -1.4359 -1.4359 -1.3458 -1.3458 -1.1758 -1.1758 -1.0658 -1.0658 -1.0355 -1.0355 -0.8416 -0.8416 -0.7708 -0.7708 -0.6609 -0.6609 -0.6539 -0.6539 -0.6017 -0.6017 -0.4310 -0.4310 -0.2521 -0.2521 -0.2324 -0.2324 -0.0139 -0.0139 0.0490 0.0490 0.1981 0.1981 0.2625 0.2625 0.2857 0.2857 0.2970 0.2970 0.3645 0.3645 0.3728 0.3728 0.4117 0.4117 0.4744 0.4744 0.5218 0.5218 0.5351 0.5351 0.5742 0.5742 0.7588 0.7588 0.8076 0.8076 0.8852 0.8852 3.8842 3.8842 3.9298 3.9298 3.9594 3.9594 3.9806 3.9806 4.0453 4.0453 4.0676 4.0676 4.1112 4.1112 4.1393 4.1393 4.2022 4.2022 4.2718 4.2718 4.3419 4.3419 4.4099 4.4099 4.9968 4.9968 5.0231 5.0231 5.2207 5.2207 5.2390 5.2390 5.4358 5.4358 5.6114 5.6114 5.9028 5.9028 5.9920 5.9920 9.2660 9.2660 10.2592 10.2592 10.3560 10.3561 10.3841 10.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9254 0.9254 0.0772 0.0772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.7500 0.1443-0.2041 ( 23780 PWs) bands (ev): -18.9955 -18.9955 -18.9948 -18.9948 -18.8622 -18.8622 -18.8611 -18.8611 -18.6634 -18.6634 -18.6611 -18.6611 -18.6590 -18.6590 -18.6587 -18.6587 -18.5922 -18.5922 -18.5907 -18.5907 -18.5721 -18.5721 -18.5720 -18.5720 -14.8233 -14.8233 -14.8233 -14.8233 -3.6637 -3.6637 -3.6630 -3.6630 -2.4544 -2.4544 -2.4280 -2.4280 -2.3995 -2.3995 -2.3206 -2.3206 -2.3099 -2.3099 -2.1841 -2.1841 -1.5831 -1.5831 -1.5710 -1.5710 -1.5645 -1.5645 -1.5478 -1.5478 -1.5449 -1.5449 -1.5439 -1.5439 -1.3995 -1.3995 -1.3970 -1.3970 -1.0256 -1.0256 -1.0205 -1.0205 -0.8940 -0.8940 -0.8732 -0.8732 -0.6420 -0.6420 -0.6305 -0.6305 -0.4895 -0.4895 -0.4344 -0.4344 -0.4252 -0.4252 -0.4230 -0.4230 0.0011 0.0011 0.0043 0.0043 0.0973 0.0973 0.1355 0.1355 0.3548 0.3548 0.3712 0.3712 0.3920 0.3920 0.4052 0.4052 0.5296 0.5296 0.5371 0.5371 0.5443 0.5443 0.5466 0.5466 0.5891 0.5891 0.5913 0.5913 0.9171 0.9171 0.9204 0.9204 3.9190 3.9190 3.9557 3.9557 4.0125 4.0125 4.0404 4.0404 4.0985 4.0985 4.1069 4.1069 4.1279 4.1279 4.1304 4.1304 4.2055 4.2055 4.2483 4.2483 4.3325 4.3325 4.3480 4.3480 5.0833 5.0833 5.1020 5.1020 5.1929 5.1929 5.1984 5.1984 5.5799 5.5799 5.5821 5.5821 5.7820 5.7820 5.7852 5.7852 9.9253 9.9253 9.9341 9.9341 10.4017 10.4018 10.4112 10.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9612 0.9612 0.8881 0.8881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3762 ev ! total energy = -909.11853221 Ry Harris-Foulkes estimate = -909.11853221 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -480.88361104 Ry hartree contribution = 333.25855237 Ry xc contribution = -249.96840641 Ry ewald contribution = -511.52375908 Ry smearing contrib. (-TS) = -0.00130804 Ry convergence has been achieved in 20 iterations Writing output data file CsFe2F6.save init_run : 13.30s CPU 13.55s WALL ( 1 calls) electrons : 696.62s CPU 781.61s WALL ( 1 calls) Called by init_run: wfcinit : 12.53s CPU 12.68s WALL ( 1 calls) potinit : 0.05s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 563.60s CPU 567.03s WALL ( 20 calls) sum_band : 127.20s CPU 127.87s WALL ( 20 calls) v_of_rho : 0.28s CPU 0.27s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.26s CPU 0.24s WALL ( 21 calls) newd : 5.43s CPU 5.47s WALL ( 21 calls) mix_rho : 0.18s CPU 0.19s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.29s CPU 1.45s WALL ( 984 calls) cegterg : 542.36s CPU 545.66s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.56s CPU 3.61s WALL ( 480 calls) addusdens : 0.86s CPU 0.87s WALL ( 20 calls) Called by *egterg: h_psi : 410.84s CPU 413.92s WALL ( 1725 calls) s_psi : 21.96s CPU 21.89s WALL ( 1725 calls) g_psi : 0.40s CPU 0.40s WALL ( 1221 calls) cdiaghg : 68.03s CPU 68.27s WALL ( 1701 calls) cegterg:over : 17.56s CPU 17.52s WALL ( 1221 calls) cegterg:upda : 13.15s CPU 13.12s WALL ( 1221 calls) cegterg:last : 6.76s CPU 6.72s WALL ( 480 calls) cdiaghg:chol : 2.70s CPU 2.79s WALL ( 1701 calls) cdiaghg:inve : 2.28s CPU 2.23s WALL ( 1701 calls) cdiaghg:para : 4.60s CPU 4.67s WALL ( 3402 calls) Called by h_psi: h_psi:vloc : 359.21s CPU 362.37s WALL ( 1725 calls) h_psi:vnl : 50.45s CPU 50.40s WALL ( 1725 calls) add_vuspsi : 26.14s CPU 26.02s WALL ( 1725 calls) General routines calbec : 34.82s CPU 34.88s WALL ( 2205 calls) fft : 0.43s CPU 0.43s WALL ( 395 calls) fftw : 453.12s CPU 456.72s WALL ( 851096 calls) Parallel routines fft_scatter : 239.17s CPU 240.34s WALL ( 851491 calls) PWSCF : 12m 8.15s CPU 13m38.38s WALL This run was terminated on: 14:45:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=