Program PWSCF v.5.1.1 starts on 12Oct2015 at 0:54: 5 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 43 22 6 5177 1918 300 Max 44 23 7 5188 1957 313 Sum 2073 1081 319 248671 93053 14723 bravais-lattice index = 14 lattice parameter (alat) = 8.2485 a.u. unit-cell volume = 1734.8130 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 416.0000 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)= 8.248536 celldm(2)= 1.000000 celldm(3)= 3.351251 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.386257 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.386257 0.922391 0.000000 ) a(3) = ( 0.000000 0.000000 3.351251 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.418756 -0.000000 ) b(2) = ( 0.000000 1.084139 -0.000000 ) b(3) = ( 0.000000 0.000000 0.298396 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 3 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6756253 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0994654), wk = 0.0136054 k( 3) = ( 0.0000000 0.1548770 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1548770 0.0994654), wk = 0.0272109 k( 5) = ( 0.0000000 0.3097539 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3097539 0.0994654), wk = 0.0272109 k( 7) = ( 0.0000000 0.4646309 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4646309 0.0994654), wk = 0.0272109 k( 9) = ( 0.1428571 0.0598223 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0598223 0.0994654), wk = 0.0272109 k( 11) = ( 0.1428571 0.2146993 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.2146993 0.0994654), wk = 0.0272109 k( 13) = ( 0.1428571 0.3695762 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.3695762 0.0994654), wk = 0.0272109 k( 15) = ( 0.1428571 0.5244532 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.5244532 0.0994654), wk = 0.0272109 k( 17) = ( 0.1428571 -0.4048086 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4048086 0.0994654), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2499316 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2499316 0.0994654), wk = 0.0272109 k( 21) = ( 0.1428571 -0.0950546 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.0950546 0.0994654), wk = 0.0272109 k( 23) = ( 0.2857143 0.1196446 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.1196446 0.0994654), wk = 0.0272109 k( 25) = ( 0.2857143 0.2745216 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.2745216 0.0994654), wk = 0.0272109 k( 27) = ( 0.2857143 0.4293986 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.4293986 0.0994654), wk = 0.0272109 k( 29) = ( 0.2857143 0.5842755 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.5842755 0.0994654), wk = 0.0272109 k( 31) = ( 0.2857143 -0.3449862 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3449862 0.0994654), wk = 0.0272109 k( 33) = ( 0.2857143 -0.1901093 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1901093 0.0994654), wk = 0.0272109 k( 35) = ( 0.2857143 -0.0352323 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0352323 0.0994654), wk = 0.0272109 k( 37) = ( 0.4285714 0.1794670 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.1794670 0.0994654), wk = 0.0272109 k( 39) = ( 0.4285714 0.3343439 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.3343439 0.0994654), wk = 0.0272109 k( 41) = ( 0.4285714 0.4892209 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.4892209 0.0994654), wk = 0.0272109 k( 43) = ( 0.4285714 0.6440978 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.6440978 0.0994654), wk = 0.0272109 k( 45) = ( 0.4285714 -0.2851639 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.2851639 0.0994654), wk = 0.0272109 k( 47) = ( 0.4285714 -0.1302870 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.1302870 0.0994654), wk = 0.0272109 k( 49) = ( 0.4285714 0.0245900 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.0245900 0.0994654), wk = 0.0272109 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 15) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 17) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 21) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0272109 k( 23) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0272109 k( 25) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 27) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 31) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 37) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0272109 k( 39) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 41) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 43) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 45) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0272109 k( 47) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 49) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 Dense grid: 248671 G-vectors FFT dimensions: ( 54, 54, 180) Smooth grid: 93053 G-vectors FFT dimensions: ( 40, 40, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 482, 62) NL pseudopotentials 0.47 Mb ( 241, 128) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 5179) G-vector shells 0.02 Mb ( 2489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 482, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.24 Mb ( 128, 2, 62) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 51.99963, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 67.8 secs per-process dynamical memory: 67.6 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 117.5 secs total energy = -305.05951153 Ry Harris-Foulkes estimate = -305.18983820 Ry estimated scf accuracy < 0.29556728 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 2.4 total cpu time spent up to now is 143.0 secs total energy = -305.10800553 Ry Harris-Foulkes estimate = -305.11511696 Ry estimated scf accuracy < 0.03035457 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 5.0 total cpu time spent up to now is 175.8 secs total energy = -305.11317054 Ry Harris-Foulkes estimate = -305.11527021 Ry estimated scf accuracy < 0.00993760 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 1.8 total cpu time spent up to now is 197.4 secs total energy = -305.11345907 Ry Harris-Foulkes estimate = -305.11371308 Ry estimated scf accuracy < 0.00182574 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 8.6 total cpu time spent up to now is 237.5 secs total energy = -305.11364493 Ry Harris-Foulkes estimate = -305.11367749 Ry estimated scf accuracy < 0.00012437 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 4.1 total cpu time spent up to now is 277.0 secs total energy = -305.11373023 Ry Harris-Foulkes estimate = -305.11373378 Ry estimated scf accuracy < 0.00002165 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 297.4 secs total energy = -305.11372738 Ry Harris-Foulkes estimate = -305.11373099 Ry estimated scf accuracy < 0.00000759 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 4.0 total cpu time spent up to now is 330.6 secs total energy = -305.11372972 Ry Harris-Foulkes estimate = -305.11372993 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 355.1 secs total energy = -305.11372984 Ry Harris-Foulkes estimate = -305.11372983 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.46E-11, avg # of iterations = 4.0 total cpu time spent up to now is 392.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11639 PWs) bands (ev): -11.6526 -11.6526 -11.6438 -11.6438 -9.9382 -9.9382 -9.9168 -9.9168 -5.1342 -5.1342 -5.1215 -5.1215 -4.8441 -4.8441 -4.8437 -4.8437 -3.5780 -3.5780 -3.5368 -3.5368 -3.1869 -3.1869 -3.1838 -3.1838 -2.9519 -2.9519 -2.9498 -2.9498 -1.8339 -1.8339 -1.6458 -1.6458 -0.2512 -0.2512 0.1973 0.1973 0.9046 0.9046 1.0264 1.0264 1.0890 1.0890 1.1951 1.1951 1.2671 1.2671 1.3720 1.3720 1.8172 1.8172 1.8266 1.8266 3.2233 3.2233 4.0242 4.0242 6.0440 6.0440 6.1515 6.1515 7.4898 7.4900 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 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 0.0995 ( 11646 PWs) bands (ev): -11.6504 -11.6504 -11.6460 -11.6460 -9.9328 -9.9328 -9.9222 -9.9222 -5.1309 -5.1309 -5.1246 -5.1246 -4.8440 -4.8440 -4.8438 -4.8438 -3.5676 -3.5676 -3.5469 -3.5469 -3.1862 -3.1862 -3.1846 -3.1846 -2.9514 -2.9514 -2.9504 -2.9504 -1.7953 -1.7953 -1.7029 -1.7029 -0.1269 -0.1269 0.0971 0.0971 0.9305 0.9305 0.9952 0.9952 1.1059 1.1059 1.1557 1.1557 1.2863 1.2863 1.3303 1.3303 1.8236 1.8236 1.8292 1.8292 3.4296 3.4296 3.8242 3.8242 6.0878 6.0878 6.1391 6.1391 7.5033 7.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1549-0.0000 ( 11651 PWs) bands (ev): -11.6371 -11.6359 -11.6297 -11.6285 -9.9060 -9.9032 -9.8880 -9.8852 -5.1284 -5.1248 -5.1151 -5.1102 -4.8413 -4.8411 -4.8356 -4.8353 -3.5741 -3.5601 -3.5376 -3.5212 -3.1841 -3.1810 -3.1738 -3.1715 -2.9524 -2.9514 -2.9442 -2.9429 -1.8109 -1.7815 -1.6886 -1.6434 -0.2784 -0.2341 0.1071 0.1187 0.7152 0.7485 0.8102 0.8499 0.8931 0.9407 1.0314 1.0714 1.1596 1.2128 1.2467 1.3614 1.5538 1.6158 1.7035 1.7335 3.4288 3.5171 3.9700 4.0334 6.3571 6.4171 6.4561 6.5171 7.2378 7.2951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1549 0.0995 ( 11647 PWs) bands (ev): -11.6353 -11.6341 -11.6316 -11.6303 -9.9016 -9.8987 -9.8925 -9.8897 -5.1256 -5.1227 -5.1168 -5.1132 -4.8413 -4.8411 -4.8356 -4.8354 -3.5651 -3.5513 -3.5459 -3.5309 -3.1834 -3.1819 -3.1733 -3.1721 -2.9522 -2.9517 -2.9438 -2.9432 -1.7842 -1.7519 -1.7235 -1.6836 -0.1814 -0.1477 0.0149 0.0282 0.7398 0.7587 0.8177 0.8459 0.9002 0.9441 1.0087 1.0417 1.1665 1.1936 1.2761 1.3244 1.5790 1.6068 1.7115 1.7265 3.5642 3.6443 3.8351 3.9029 6.3795 6.4130 6.4702 6.5043 7.2619 7.2923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3098-0.0000 ( 11637 PWs) bands (ev): -11.6011 -11.5995 -11.5966 -11.5951 -9.8285 -9.8248 -9.8178 -9.8141 -5.1118 -5.1075 -5.0983 -5.0924 -4.8292 -4.8285 -4.8208 -4.8189 -3.5646 -3.5422 -3.5349 -3.5124 -3.1686 -3.1658 -3.1501 -3.1492 -2.9447 -2.9431 -2.9305 -2.9281 -1.7558 -1.7116 -1.6908 -1.6438 -0.4195 -0.3041 -0.1447 -0.1016 0.1056 0.2002 0.3409 0.3830 0.6766 0.6824 0.9087 0.9848 1.0600 1.1085 1.1534 1.1951 1.4640 1.4823 1.5467 1.6370 3.5857 3.6867 3.8566 3.8900 6.2694 6.4204 6.5245 6.6493 7.1918 7.3207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3098 0.0995 ( 11622 PWs) bands (ev): -11.6000 -11.5985 -11.5976 -11.5961 -9.8259 -9.8224 -9.8202 -9.8167 -5.1096 -5.1068 -5.0985 -5.0950 -4.8290 -4.8287 -4.8204 -4.8194 -3.5577 -3.5442 -3.5331 -3.5195 -3.1679 -3.1665 -3.1498 -3.1494 -2.9444 -2.9436 -2.9300 -2.9288 -1.7455 -1.7234 -1.6806 -1.6571 -0.3503 -0.2589 -0.1846 -0.1606 0.1564 0.1904 0.2643 0.3025 0.7333 0.7745 0.8867 0.9214 1.0716 1.0937 1.1807 1.2058 1.4720 1.4825 1.5758 1.6195 3.6416 3.7264 3.7792 3.8319 6.3470 6.4578 6.5087 6.6059 7.2233 7.2882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4646-0.0000 ( 11654 PWs) bands (ev): -11.5713 -11.5706 -11.5694 -11.5688 -9.7621 -9.7603 -9.7573 -9.7555 -5.0955 -5.0937 -5.0878 -5.0849 -4.8141 -4.8131 -4.8097 -4.8076 -3.5583 -3.5441 -3.5395 -3.5279 -3.1511 -3.1491 -3.1408 -3.1395 -2.9253 -2.9243 -2.9167 -2.9152 -1.7192 -1.6723 -1.6520 -1.6147 -0.5339 -0.5084 -0.4818 -0.3885 -0.1956 -0.1713 0.0244 0.0353 0.6550 0.6859 0.8423 0.8864 1.0190 1.0434 1.1135 1.1517 1.4220 1.4402 1.5177 1.5844 3.4399 3.4903 3.7373 3.7417 6.1397 6.1764 6.3114 6.3771 7.2689 7.3055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4646 0.0995 ( 11619 PWs) bands (ev): -11.5709 -11.5702 -11.5698 -11.5692 -9.7609 -9.7593 -9.7583 -9.7567 -5.0943 -5.0929 -5.0884 -5.0864 -4.8138 -4.8133 -4.8092 -4.8081 -3.5542 -3.5454 -3.5390 -3.5314 -3.1509 -3.1498 -3.1402 -3.1393 -2.9252 -2.9247 -2.9162 -2.9154 -1.7028 -1.6698 -1.6569 -1.6286 -0.5498 -0.5135 -0.4855 -0.4285 -0.1355 -0.1135 -0.0174 0.0304 0.7004 0.7498 0.8142 0.8485 1.0163 1.0434 1.0719 1.1218 1.4230 1.4772 1.5047 1.5578 3.5190 3.5649 3.6664 3.6947 6.1715 6.2149 6.2642 6.3189 7.2838 7.3134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0598-0.0000 ( 11651 PWs) bands (ev): -11.6371 -11.6359 -11.6297 -11.6285 -9.9060 -9.9032 -9.8880 -9.8852 -5.1284 -5.1248 -5.1151 -5.1102 -4.8413 -4.8411 -4.8356 -4.8353 -3.5741 -3.5601 -3.5376 -3.5212 -3.1841 -3.1810 -3.1738 -3.1715 -2.9524 -2.9514 -2.9442 -2.9429 -1.8109 -1.7815 -1.6886 -1.6434 -0.2784 -0.2341 0.1071 0.1187 0.7152 0.7485 0.8102 0.8499 0.8931 0.9407 1.0314 1.0714 1.1596 1.2128 1.2467 1.3614 1.5538 1.6158 1.7035 1.7335 3.4288 3.5171 3.9700 4.0334 6.3571 6.4171 6.4561 6.5171 7.2378 7.2951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0598 0.0995 ( 11647 PWs) bands (ev): -11.6353 -11.6341 -11.6316 -11.6303 -9.9016 -9.8987 -9.8925 -9.8897 -5.1256 -5.1227 -5.1168 -5.1132 -4.8413 -4.8411 -4.8356 -4.8354 -3.5651 -3.5513 -3.5459 -3.5309 -3.1834 -3.1819 -3.1733 -3.1721 -2.9522 -2.9517 -2.9438 -2.9432 -1.7842 -1.7519 -1.7235 -1.6836 -0.1814 -0.1477 0.0149 0.0282 0.7398 0.7587 0.8177 0.8459 0.9002 0.9441 1.0087 1.0417 1.1665 1.1936 1.2761 1.3244 1.5790 1.6068 1.7115 1.7265 3.5642 3.6443 3.8351 3.9029 6.3795 6.4130 6.4702 6.5043 7.2620 7.2923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2147-0.0000 ( 11653 PWs) bands (ev): -11.6165 -11.6150 -11.6107 -11.6093 -9.8607 -9.8572 -9.8468 -9.8433 -5.1208 -5.1181 -5.1046 -5.1019 -4.8343 -4.8341 -4.8256 -4.8244 -3.5679 -3.5451 -3.5342 -3.5108 -3.1827 -3.1789 -3.1678 -3.1656 -2.9447 -2.9431 -2.9318 -2.9286 -1.7544 -1.7123 -1.7015 -1.6445 -0.3161 -0.2433 0.0257 0.0257 0.4824 0.5211 0.5861 0.6267 0.8111 0.8593 0.9047 0.9158 0.9817 0.9993 1.0812 1.1735 1.3122 1.3390 1.4319 1.4529 3.6549 3.7511 3.9377 3.9934 6.5501 6.6351 6.7434 6.7937 7.2182 7.2927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2147 0.0995 ( 11649 PWs) bands (ev): -11.6151 -11.6138 -11.6120 -11.6107 -9.8573 -9.8541 -9.8499 -9.8467 -5.1186 -5.1169 -5.1057 -5.1040 -4.8343 -4.8342 -4.8253 -4.8247 -3.5603 -3.5459 -3.5334 -3.5188 -3.1819 -3.1800 -3.1671 -3.1660 -2.9443 -2.9435 -2.9309 -2.9293 -1.7447 -1.7231 -1.6900 -1.6611 -0.2446 -0.1875 -0.0635 -0.0392 0.5114 0.5237 0.6115 0.6426 0.7666 0.8142 0.9009 0.9045 1.0052 1.0101 1.1232 1.1652 1.2870 1.3011 1.4688 1.4784 3.7181 3.7938 3.8796 3.9349 6.5579 6.5960 6.7613 6.7829 7.2243 7.2594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3696-0.0000 ( 11634 PWs) bands (ev): -11.5822 -11.5808 -11.5788 -11.5774 -9.7854 -9.7821 -9.7775 -9.7742 -5.1022 -5.0998 -5.0855 -5.0834 -4.8230 -4.8228 -4.8136 -4.8119 -3.5564 -3.5348 -3.5218 -3.5021 -3.1679 -3.1640 -3.1473 -3.1460 -2.9378 -2.9366 -2.9278 -2.9241 -1.7268 -1.6833 -1.6491 -1.6081 -0.4367 -0.3241 -0.2205 -0.1702 0.0170 0.1292 0.2192 0.2766 0.5591 0.5815 0.7340 0.7661 0.8254 0.8846 0.9973 1.0819 1.1950 1.2690 1.2761 1.3514 3.6908 3.7661 3.8477 3.9055 6.4600 6.4797 6.5377 6.5893 7.3767 7.4419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3696 0.0995 ( 11619 PWs) bands (ev): -11.5815 -11.5805 -11.5791 -11.5781 -9.7837 -9.7815 -9.7781 -9.7758 -5.1008 -5.0994 -5.0860 -5.0848 -4.8229 -4.8228 -4.8132 -4.8123 -3.5511 -3.5403 -3.5170 -3.5071 -3.1670 -3.1651 -3.1468 -3.1462 -2.9376 -2.9370 -2.9268 -2.9249 -1.7154 -1.6927 -1.6417 -1.6202 -0.3864 -0.3031 -0.2322 -0.2107 0.0562 0.0972 0.1613 0.2147 0.6117 0.6374 0.7337 0.7459 0.8660 0.9050 0.9971 1.0537 1.1728 1.2285 1.3208 1.3495 3.7180 3.7693 3.8318 3.8756 6.4612 6.4725 6.5706 6.5948 7.3982 7.4409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5245-0.0000 ( 11617 PWs) bands (ev): -11.5597 -11.5590 -11.5580 -11.5573 -9.7359 -9.7344 -9.7316 -9.7301 -5.0854 -5.0842 -5.0751 -5.0723 -4.8143 -4.8137 -4.8082 -4.8071 -3.5485 -3.5360 -3.5253 -3.5130 -3.1497 -3.1461 -3.1373 -3.1351 -2.9285 -2.9273 -2.9242 -2.9230 -1.6854 -1.6741 -1.6268 -1.6140 -0.5382 -0.5032 -0.4663 -0.4065 -0.2019 -0.1554 -0.0388 -0.0126 0.6048 0.6197 0.6795 0.7240 0.8885 0.9181 0.9547 1.1407 1.1990 1.2598 1.2746 1.4577 3.5443 3.5986 3.7085 3.7671 6.3381 6.3662 6.4873 6.5217 7.3646 7.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5245 0.0995 ( 11625 PWs) bands (ev): -11.5594 -11.5591 -11.5579 -11.5576 -9.7353 -9.7344 -9.7316 -9.7307 -5.0847 -5.0839 -5.0749 -5.0734 -4.8142 -4.8139 -4.8079 -4.8074 -3.5457 -3.5394 -3.5220 -3.5158 -3.1491 -3.1473 -3.1364 -3.1352 -2.9286 -2.9280 -2.9235 -2.9229 -1.6785 -1.6720 -1.6268 -1.6198 -0.5512 -0.5148 -0.4770 -0.4356 -0.1584 -0.1286 -0.0537 -0.0004 0.6032 0.6345 0.6905 0.7251 0.9055 0.9351 0.9801 1.0993 1.1793 1.2327 1.3047 1.4004 3.5867 3.6335 3.6941 3.7428 6.3590 6.3794 6.4668 6.4861 7.3856 7.4128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4048 0.0000 ( 11613 PWs) bands (ev): -11.5669 -11.5655 -11.5648 -11.5634 -9.7545 -9.7510 -9.7492 -9.7458 -5.0869 -5.0805 -5.0792 -5.0688 -4.8206 -4.8201 -4.8133 -4.8115 -3.5490 -3.5324 -3.5285 -3.5058 -3.1476 -3.1439 -3.1335 -3.1328 -2.9418 -2.9415 -2.9277 -2.9263 -1.7372 -1.6892 -1.6621 -1.6249 -0.5507 -0.4605 -0.4250 -0.4125 -0.1480 -0.1063 0.0748 0.1169 0.6290 0.6624 0.7802 0.8016 0.9543 1.0024 1.0971 1.2084 1.2639 1.2962 1.3609 1.5362 3.5605 3.6541 3.6972 3.7475 6.4274 6.5070 6.6458 6.7414 7.2868 7.3813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4048 0.0995 ( 11619 PWs) bands (ev): -11.5664 -11.5655 -11.5648 -11.5639 -9.7532 -9.7509 -9.7494 -9.7470 -5.0853 -5.0821 -5.0766 -5.0714 -4.8204 -4.8202 -4.8128 -4.8120 -3.5450 -3.5368 -3.5227 -3.5115 -3.1467 -3.1448 -3.1332 -3.1328 -2.9417 -2.9416 -2.9274 -2.9267 -1.7251 -1.7008 -1.6535 -1.6346 -0.5442 -0.4996 -0.4349 -0.4160 -0.0819 -0.0531 0.0448 0.0987 0.6374 0.6942 0.7321 0.7687 0.9591 0.9921 1.1077 1.1581 1.2701 1.3007 1.4319 1.5098 3.5926 3.6442 3.7057 3.7362 6.4336 6.4799 6.6396 6.6942 7.2918 7.3444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2499 0.0000 ( 11630 PWs) bands (ev): -11.5980 -11.5958 -11.5936 -11.5914 -9.8248 -9.8198 -9.8143 -9.8092 -5.1035 -5.0939 -5.0911 -5.0779 -4.8340 -4.8337 -4.8264 -4.8256 -3.5543 -3.5287 -3.5261 -3.4934 -3.1588 -3.1553 -3.1423 -3.1401 -2.9598 -2.9591 -2.9498 -2.9494 -1.7686 -1.7479 -1.7044 -1.6796 -0.4110 -0.3351 -0.1741 -0.1489 0.2687 0.3296 0.4487 0.5071 0.6600 0.6779 0.8866 0.9624 1.0445 1.0663 1.1681 1.2346 1.3648 1.4383 1.4445 1.6076 3.6851 3.7804 3.8050 3.8906 6.5200 6.7001 6.8132 6.8471 7.2830 7.3724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2499 0.0995 ( 11638 PWs) bands (ev): -11.5969 -11.5948 -11.5947 -11.5925 -9.8222 -9.8172 -9.8169 -9.8119 -5.1008 -5.0955 -5.0886 -5.0815 -4.8339 -4.8338 -4.8262 -4.8258 -3.5477 -3.5341 -3.5193 -3.5022 -3.1579 -3.1562 -3.1417 -3.1406 -2.9597 -2.9593 -2.9497 -2.9495 -1.7632 -1.7529 -1.6983 -1.6858 -0.3590 -0.2938 -0.2370 -0.1982 0.3080 0.3365 0.3919 0.4312 0.7439 0.7812 0.8534 0.9118 1.0444 1.0702 1.1745 1.2133 1.3823 1.4054 1.5083 1.5771 3.7064 3.7550 3.8219 3.8655 6.5581 6.6411 6.8358 6.8514 7.3170 7.3588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0951 0.0000 ( 11622 PWs) bands (ev): -11.6291 -11.6272 -11.6223 -11.6204 -9.8911 -9.8868 -9.8746 -9.8704 -5.1211 -5.1129 -5.1089 -5.0980 -4.8418 -4.8414 -4.8366 -4.8362 -3.5653 -3.5470 -3.5320 -3.5065 -3.1747 -3.1711 -3.1631 -3.1599 -2.9594 -2.9592 -2.9581 -2.9578 -1.8146 -1.7834 -1.7118 -1.6609 -0.2650 -0.2439 0.0299 0.0530 0.6609 0.6980 0.8110 0.8265 0.8576 0.9430 0.9978 1.0723 1.1353 1.1733 1.2038 1.3141 1.5360 1.5475 1.6252 1.6320 3.5298 3.6421 3.9231 4.0335 6.4405 6.4863 6.5220 6.5593 7.6963 7.7058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0951 0.0995 ( 11646 PWs) bands (ev): -11.6274 -11.6255 -11.6240 -11.6221 -9.8869 -9.8827 -9.8787 -9.8745 -5.1181 -5.1120 -5.1091 -5.1017 -4.8417 -4.8415 -4.8365 -4.8363 -3.5570 -3.5404 -3.5370 -3.5168 -3.1737 -3.1720 -3.1623 -3.1607 -2.9590 -2.9589 -2.9583 -2.9582 -1.7910 -1.7556 -1.7398 -1.6948 -0.1958 -0.1767 -0.0513 -0.0316 0.7130 0.7627 0.7831 0.8327 0.8580 0.9471 0.9834 1.0461 1.1697 1.1808 1.1957 1.2578 1.5567 1.5605 1.5982 1.6023 3.6349 3.7452 3.8306 3.9402 6.4517 6.4912 6.4954 6.5305 7.7167 7.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1196-0.0000 ( 11637 PWs) bands (ev): -11.6011 -11.5995 -11.5966 -11.5951 -9.8285 -9.8248 -9.8178 -9.8141 -5.1118 -5.1075 -5.0983 -5.0924 -4.8292 -4.8285 -4.8208 -4.8189 -3.5646 -3.5422 -3.5349 -3.5124 -3.1686 -3.1658 -3.1501 -3.1492 -2.9447 -2.9431 -2.9305 -2.9281 -1.7558 -1.7116 -1.6908 -1.6438 -0.4195 -0.3041 -0.1447 -0.1016 0.1056 0.2002 0.3409 0.3830 0.6766 0.6824 0.9087 0.9848 1.0600 1.1085 1.1534 1.1951 1.4640 1.4823 1.5467 1.6370 3.5857 3.6867 3.8566 3.8900 6.2694 6.4204 6.5245 6.6493 7.1918 7.3207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1196 0.0995 ( 11622 PWs) bands (ev): -11.6000 -11.5985 -11.5976 -11.5961 -9.8259 -9.8224 -9.8202 -9.8167 -5.1096 -5.1068 -5.0985 -5.0950 -4.8290 -4.8287 -4.8204 -4.8194 -3.5577 -3.5442 -3.5331 -3.5195 -3.1679 -3.1665 -3.1498 -3.1494 -2.9444 -2.9436 -2.9300 -2.9288 -1.7455 -1.7234 -1.6806 -1.6571 -0.3503 -0.2589 -0.1846 -0.1606 0.1564 0.1904 0.2643 0.3025 0.7333 0.7745 0.8867 0.9214 1.0716 1.0937 1.1807 1.2058 1.4720 1.4825 1.5758 1.6195 3.6416 3.7264 3.7792 3.8319 6.3470 6.4578 6.5087 6.6059 7.2233 7.2882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2745-0.0000 ( 11634 PWs) bands (ev): -11.5822 -11.5808 -11.5788 -11.5774 -9.7854 -9.7821 -9.7775 -9.7742 -5.1022 -5.0998 -5.0855 -5.0834 -4.8230 -4.8228 -4.8136 -4.8119 -3.5564 -3.5348 -3.5218 -3.5021 -3.1679 -3.1640 -3.1473 -3.1460 -2.9378 -2.9366 -2.9278 -2.9241 -1.7268 -1.6833 -1.6491 -1.6081 -0.4367 -0.3241 -0.2205 -0.1702 0.0170 0.1292 0.2192 0.2766 0.5591 0.5815 0.7340 0.7661 0.8254 0.8846 0.9973 1.0819 1.1950 1.2690 1.2761 1.3514 3.6908 3.7661 3.8477 3.9055 6.4600 6.4797 6.5377 6.5893 7.3767 7.4414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2745 0.0995 ( 11619 PWs) bands (ev): -11.5815 -11.5805 -11.5791 -11.5781 -9.7837 -9.7815 -9.7781 -9.7758 -5.1008 -5.0994 -5.0860 -5.0848 -4.8229 -4.8228 -4.8132 -4.8123 -3.5511 -3.5403 -3.5170 -3.5071 -3.1670 -3.1651 -3.1468 -3.1462 -2.9376 -2.9370 -2.9268 -2.9249 -1.7154 -1.6927 -1.6417 -1.6202 -0.3864 -0.3031 -0.2322 -0.2107 0.0562 0.0972 0.1613 0.2147 0.6117 0.6374 0.7337 0.7459 0.8660 0.9050 0.9971 1.0537 1.1728 1.2285 1.3208 1.3495 3.7180 3.7693 3.8318 3.8756 6.4612 6.4725 6.5706 6.5948 7.3982 7.4409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4294-0.0000 ( 11601 PWs) bands (ev): -11.5552 -11.5545 -11.5527 -11.5520 -9.7253 -9.7239 -9.7194 -9.7181 -5.0801 -5.0789 -5.0621 -5.0617 -4.8191 -4.8186 -4.8099 -4.8087 -3.5404 -3.5271 -3.4999 -3.4904 -3.1546 -3.1508 -3.1332 -3.1323 -2.9385 -2.9363 -2.9361 -2.9354 -1.7003 -1.6694 -1.6033 -1.5774 -0.5181 -0.4357 -0.3686 -0.3682 0.0552 0.0714 0.1586 0.1957 0.2734 0.2910 0.3651 0.4038 0.7111 0.7807 0.8897 0.9011 1.0269 1.1072 1.2404 1.3609 3.6622 3.6830 3.8008 3.8839 6.4594 6.4919 6.6892 6.7359 7.3026 7.3777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4294 0.0995 ( 11627 PWs) bands (ev): -11.5550 -11.5546 -11.5526 -11.5522 -9.7249 -9.7241 -9.7192 -9.7185 -5.0794 -5.0788 -5.0624 -5.0622 -4.8190 -4.8187 -4.8096 -4.8090 -3.5373 -3.5307 -3.4972 -3.4926 -3.1537 -3.1518 -3.1329 -3.1324 -2.9383 -2.9372 -2.9357 -2.9352 -1.6904 -1.6737 -1.6019 -1.5877 -0.4862 -0.4379 -0.3638 -0.3571 0.0843 0.0868 0.1526 0.1555 0.2401 0.2452 0.2962 0.3246 0.8335 0.8500 0.9665 1.0188 1.0249 1.0759 1.1677 1.2696 3.6813 3.7033 3.7831 3.8361 6.5238 6.5460 6.6847 6.6993 7.3527 7.4166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5843-0.0000 ( 11597 PWs) bands (ev): -11.5402 -11.5399 -11.5384 -11.5382 -9.6935 -9.6926 -9.6890 -9.6881 -5.0619 -5.0610 -5.0501 -5.0456 -4.8195 -4.8189 -4.8119 -4.8109 -3.5318 -3.5276 -3.5040 -3.4937 -3.1379 -3.1350 -3.1238 -3.1226 -2.9462 -2.9457 -2.9332 -2.9321 -1.6987 -1.6794 -1.6111 -1.6041 -0.6290 -0.5875 -0.5552 -0.5024 -0.0929 -0.0454 -0.0110 0.0761 0.3283 0.3677 0.4334 0.4857 0.7607 0.7957 0.9440 1.0349 1.0734 1.1290 1.2722 1.4120 3.5242 3.5480 3.6481 3.7201 6.5816 6.5976 6.7556 6.8361 7.2389 7.3169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5843 0.0995 ( 11595 PWs) bands (ev): -11.5401 -11.5400 -11.5384 -11.5382 -9.6932 -9.6928 -9.6888 -9.6884 -5.0616 -5.0611 -5.0491 -5.0469 -4.8193 -4.8190 -4.8116 -4.8111 -3.5308 -3.5286 -3.5014 -3.4963 -3.1372 -3.1358 -3.1233 -3.1227 -2.9461 -2.9459 -2.9329 -2.9323 -1.6929 -1.6831 -1.6105 -1.6069 -0.6261 -0.6051 -0.5445 -0.5170 -0.0698 -0.0276 0.0175 0.0663 0.3242 0.3647 0.3969 0.4442 0.8037 0.8123 0.9185 0.9793 1.1318 1.1931 1.2660 1.3595 3.5479 3.5684 3.6384 3.6838 6.5628 6.5811 6.8019 6.8307 7.2231 7.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3450 0.0000 ( 11615 PWs) bands (ev): -11.5491 -11.5478 -11.5472 -11.5459 -9.7167 -9.7133 -9.7118 -9.7084 -5.0648 -5.0585 -5.0531 -5.0411 -4.8260 -4.8258 -4.8193 -4.8186 -3.5368 -3.5237 -3.5077 -3.4821 -3.1328 -3.1295 -3.1209 -3.1190 -2.9577 -2.9568 -2.9460 -2.9455 -1.7638 -1.7084 -1.6784 -1.6260 -0.6645 -0.5988 -0.5468 -0.4826 -0.0071 0.0219 0.1791 0.2222 0.5302 0.5382 0.6073 0.6437 0.8698 0.8951 0.9347 1.0533 1.1949 1.2422 1.3551 1.4866 3.4782 3.5425 3.6279 3.7151 6.4703 6.6061 6.7556 6.8080 7.4245 7.4385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3450 0.0995 ( 11624 PWs) bands (ev): -11.5488 -11.5481 -11.5469 -11.5462 -9.7158 -9.7140 -9.7112 -9.7094 -5.0632 -5.0599 -5.0502 -5.0442 -4.8260 -4.8258 -4.8192 -4.8188 -3.5336 -3.5271 -3.5014 -3.4886 -3.1319 -3.1302 -3.1203 -3.1194 -2.9575 -2.9570 -2.9459 -2.9456 -1.7497 -1.7211 -1.6680 -1.6408 -0.6430 -0.5946 -0.5610 -0.5127 0.0377 0.0768 0.1451 0.1975 0.5191 0.5577 0.6132 0.6502 0.8321 0.8636 0.9414 0.9853 1.2507 1.2926 1.3701 1.4503 3.5149 3.5685 3.6130 3.6777 6.5029 6.5777 6.7435 6.7747 7.4113 7.4448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1901-0.0000 ( 11638 PWs) bands (ev): -11.5749 -11.5726 -11.5719 -11.5695 -9.7759 -9.7702 -9.7687 -9.7630 -5.0836 -5.0728 -5.0692 -5.0533 -4.8332 -4.8328 -4.8266 -4.8264 -3.5425 -3.5197 -3.5072 -3.4733 -3.1418 -3.1383 -3.1271 -3.1245 -2.9658 -2.9646 -2.9643 -2.9636 -1.7842 -1.7480 -1.7066 -1.6683 -0.5501 -0.4730 -0.3503 -0.3181 0.2663 0.2888 0.4064 0.4808 0.6500 0.6862 0.7624 0.8013 0.8844 0.9131 0.9595 1.0850 1.2100 1.2881 1.5004 1.5387 3.6041 3.6981 3.7405 3.8592 6.3169 6.4740 6.7819 6.8251 7.7567 7.7793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1901 0.0995 ( 11641 PWs) bands (ev): -11.5742 -11.5727 -11.5718 -11.5703 -9.7741 -9.7705 -9.7684 -9.7648 -5.0809 -5.0755 -5.0652 -5.0573 -4.8331 -4.8329 -4.8266 -4.8265 -3.5370 -3.5256 -3.4990 -3.4821 -3.1408 -3.1391 -3.1264 -3.1251 -2.9655 -2.9649 -2.9641 -2.9638 -1.7753 -1.7572 -1.6971 -1.6779 -0.5035 -0.4318 -0.4032 -0.3530 0.2852 0.3016 0.3597 0.3702 0.6967 0.7670 0.7957 0.8095 0.8838 0.8990 0.9733 1.0272 1.3093 1.3306 1.4412 1.4676 3.6355 3.7040 3.7369 3.8176 6.4350 6.5713 6.6684 6.7490 7.7919 7.8831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0352-0.0000 ( 11630 PWs) bands (ev): -11.5980 -11.5958 -11.5936 -11.5914 -9.8248 -9.8198 -9.8143 -9.8092 -5.1035 -5.0939 -5.0911 -5.0779 -4.8340 -4.8337 -4.8264 -4.8256 -3.5543 -3.5287 -3.5261 -3.4934 -3.1588 -3.1553 -3.1423 -3.1401 -2.9598 -2.9591 -2.9498 -2.9494 -1.7686 -1.7479 -1.7044 -1.6796 -0.4110 -0.3351 -0.1741 -0.1489 0.2687 0.3296 0.4487 0.5071 0.6600 0.6779 0.8866 0.9624 1.0445 1.0663 1.1681 1.2346 1.3648 1.4383 1.4445 1.6076 3.6851 3.7804 3.8050 3.8906 6.5200 6.7001 6.8132 6.8471 7.2830 7.3724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0352 0.0995 ( 11638 PWs) bands (ev): -11.5969 -11.5948 -11.5947 -11.5925 -9.8222 -9.8172 -9.8169 -9.8119 -5.1008 -5.0955 -5.0886 -5.0815 -4.8339 -4.8338 -4.8262 -4.8258 -3.5477 -3.5341 -3.5193 -3.5022 -3.1579 -3.1562 -3.1417 -3.1406 -2.9597 -2.9593 -2.9497 -2.9495 -1.7632 -1.7529 -1.6983 -1.6858 -0.3590 -0.2938 -0.2370 -0.1982 0.3080 0.3365 0.3919 0.4312 0.7439 0.7812 0.8534 0.9118 1.0444 1.0702 1.1745 1.2133 1.3823 1.4054 1.5083 1.5771 3.7064 3.7550 3.8219 3.8655 6.5581 6.6411 6.8358 6.8514 7.3170 7.3588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1795-0.0000 ( 11654 PWs) bands (ev): -11.5713 -11.5706 -11.5694 -11.5688 -9.7621 -9.7603 -9.7573 -9.7555 -5.0955 -5.0937 -5.0878 -5.0849 -4.8141 -4.8131 -4.8097 -4.8076 -3.5583 -3.5441 -3.5395 -3.5279 -3.1511 -3.1491 -3.1408 -3.1395 -2.9253 -2.9243 -2.9167 -2.9152 -1.7192 -1.6723 -1.6520 -1.6147 -0.5339 -0.5084 -0.4818 -0.3885 -0.1956 -0.1713 0.0244 0.0353 0.6550 0.6859 0.8423 0.8864 1.0190 1.0434 1.1135 1.1517 1.4220 1.4402 1.5177 1.5844 3.4399 3.4903 3.7373 3.7417 6.1397 6.1764 6.3114 6.3771 7.2689 7.3055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1795 0.0995 ( 11619 PWs) bands (ev): -11.5709 -11.5702 -11.5698 -11.5692 -9.7609 -9.7593 -9.7583 -9.7567 -5.0943 -5.0929 -5.0884 -5.0864 -4.8138 -4.8133 -4.8092 -4.8081 -3.5542 -3.5454 -3.5390 -3.5314 -3.1509 -3.1498 -3.1402 -3.1393 -2.9252 -2.9247 -2.9162 -2.9154 -1.7028 -1.6698 -1.6569 -1.6286 -0.5498 -0.5135 -0.4855 -0.4285 -0.1355 -0.1135 -0.0174 0.0304 0.7004 0.7498 0.8142 0.8485 1.0163 1.0434 1.0719 1.1218 1.4230 1.4772 1.5047 1.5578 3.5190 3.5649 3.6664 3.6947 6.1715 6.2149 6.2642 6.3189 7.2838 7.3134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3343-0.0000 ( 11617 PWs) bands (ev): -11.5597 -11.5590 -11.5580 -11.5573 -9.7359 -9.7344 -9.7316 -9.7301 -5.0854 -5.0842 -5.0751 -5.0723 -4.8143 -4.8137 -4.8082 -4.8071 -3.5485 -3.5360 -3.5253 -3.5130 -3.1497 -3.1461 -3.1373 -3.1351 -2.9285 -2.9273 -2.9242 -2.9230 -1.6854 -1.6741 -1.6268 -1.6140 -0.5382 -0.5032 -0.4663 -0.4065 -0.2019 -0.1554 -0.0388 -0.0126 0.6048 0.6197 0.6795 0.7240 0.8885 0.9181 0.9547 1.1407 1.1990 1.2598 1.2746 1.4577 3.5443 3.5986 3.7085 3.7671 6.3382 6.3662 6.4873 6.5217 7.3646 7.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3343 0.0995 ( 11625 PWs) bands (ev): -11.5594 -11.5591 -11.5579 -11.5576 -9.7353 -9.7344 -9.7316 -9.7307 -5.0847 -5.0839 -5.0749 -5.0734 -4.8142 -4.8139 -4.8079 -4.8074 -3.5457 -3.5394 -3.5220 -3.5158 -3.1491 -3.1473 -3.1364 -3.1352 -2.9286 -2.9280 -2.9235 -2.9229 -1.6785 -1.6720 -1.6268 -1.6198 -0.5512 -0.5148 -0.4770 -0.4356 -0.1584 -0.1286 -0.0537 -0.0004 0.6032 0.6345 0.6905 0.7251 0.9055 0.9351 0.9801 1.0993 1.1793 1.2327 1.3047 1.4004 3.5867 3.6335 3.6941 3.7428 6.3590 6.3794 6.4668 6.4861 7.3856 7.4128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4892-0.0000 ( 11597 PWs) bands (ev): -11.5402 -11.5399 -11.5384 -11.5382 -9.6935 -9.6926 -9.6890 -9.6881 -5.0619 -5.0610 -5.0501 -5.0456 -4.8195 -4.8189 -4.8119 -4.8109 -3.5318 -3.5276 -3.5040 -3.4937 -3.1379 -3.1350 -3.1238 -3.1226 -2.9462 -2.9457 -2.9332 -2.9321 -1.6987 -1.6794 -1.6111 -1.6041 -0.6290 -0.5875 -0.5552 -0.5024 -0.0929 -0.0454 -0.0110 0.0761 0.3283 0.3677 0.4334 0.4857 0.7607 0.7957 0.9440 1.0349 1.0734 1.1290 1.2722 1.4120 3.5242 3.5480 3.6481 3.7201 6.5816 6.5976 6.7556 6.8361 7.2389 7.3168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4892 0.0995 ( 11595 PWs) bands (ev): -11.5401 -11.5400 -11.5384 -11.5382 -9.6932 -9.6928 -9.6888 -9.6884 -5.0616 -5.0611 -5.0491 -5.0469 -4.8193 -4.8190 -4.8116 -4.8111 -3.5308 -3.5286 -3.5014 -3.4963 -3.1372 -3.1358 -3.1233 -3.1227 -2.9461 -2.9459 -2.9329 -2.9323 -1.6929 -1.6831 -1.6105 -1.6069 -0.6261 -0.6051 -0.5445 -0.5170 -0.0698 -0.0276 0.0175 0.0663 0.3242 0.3647 0.3969 0.4442 0.8037 0.8123 0.9185 0.9793 1.1318 1.1931 1.2660 1.3595 3.5479 3.5684 3.6384 3.6838 6.5628 6.5811 6.8019 6.8307 7.2231 7.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6441-0.0000 ( 11588 PWs) bands (ev): -11.5273 -11.5271 -11.5262 -11.5260 -9.6654 -9.6647 -9.6624 -9.6616 -5.0432 -5.0390 -5.0352 -5.0301 -4.8233 -4.8228 -4.8180 -4.8177 -3.5277 -3.5229 -3.5091 -3.4995 -3.1229 -3.1222 -3.1150 -3.1146 -2.9510 -2.9496 -2.9386 -2.9386 -1.7179 -1.7012 -1.6505 -1.6444 -0.7595 -0.7472 -0.6802 -0.6216 0.0258 0.0290 0.0593 0.0703 0.3487 0.3499 0.4006 0.4216 0.8379 0.8712 0.8797 0.9557 1.2498 1.3184 1.3516 1.3653 3.3512 3.3517 3.4805 3.5267 6.4700 6.5395 6.5994 6.7049 7.3809 7.4051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6441 0.0995 ( 11593 PWs) bands (ev): -11.5272 -11.5271 -11.5262 -11.5260 -9.6651 -9.6647 -9.6624 -9.6620 -5.0421 -5.0400 -5.0339 -5.0314 -4.8232 -4.8229 -4.8179 -4.8178 -3.5259 -3.5232 -3.5077 -3.5025 -3.1226 -3.1223 -3.1148 -3.1146 -2.9507 -2.9500 -2.9386 -2.9386 -1.7103 -1.7011 -1.6521 -1.6482 -0.7505 -0.7310 -0.7026 -0.6603 0.0209 0.0303 0.0901 0.0972 0.3405 0.3545 0.4334 0.4582 0.8139 0.8338 0.8736 0.9112 1.2596 1.2879 1.3719 1.3742 3.3893 3.3963 3.4632 3.4935 6.4655 6.4972 6.6049 6.6526 7.3746 7.4050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2852-0.0000 ( 11624 PWs) bands (ev): -11.5313 -11.5304 -11.5302 -11.5294 -9.6761 -9.6734 -9.6734 -9.6707 -5.0443 -5.0393 -5.0369 -5.0266 -4.8253 -4.8250 -4.8225 -4.8222 -3.5314 -3.5224 -3.5126 -3.4904 -3.1204 -3.1184 -3.1145 -3.1132 -2.9516 -2.9511 -2.9497 -2.9489 -1.7608 -1.6988 -1.6958 -1.6478 -0.7741 -0.7565 -0.6892 -0.6102 -0.0191 0.0189 0.1085 0.1832 0.4694 0.5164 0.6315 0.6477 0.7577 0.7665 0.9135 0.9865 1.2332 1.2753 1.4618 1.4906 3.3044 3.3456 3.4590 3.5075 6.2466 6.3213 6.5611 6.5621 7.5678 7.5754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2852 0.0995 ( 11624 PWs) bands (ev): -11.5311 -11.5306 -11.5300 -11.5296 -9.6754 -9.6741 -9.6727 -9.6714 -5.0431 -5.0406 -5.0344 -5.0292 -4.8252 -4.8251 -4.8224 -4.8222 -3.5292 -3.5247 -3.5072 -3.4961 -3.1198 -3.1188 -3.1141 -3.1134 -2.9515 -2.9512 -2.9495 -2.9491 -1.7451 -1.7125 -1.6857 -1.6601 -0.7615 -0.7283 -0.7178 -0.6554 0.0385 0.0559 0.1073 0.1399 0.5121 0.5223 0.5821 0.5965 0.8166 0.8208 0.8982 0.9312 1.2935 1.3035 1.4011 1.4225 3.3553 3.3988 3.4337 3.4806 6.3060 6.3644 6.4637 6.4865 7.6396 7.6426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1303-0.0000 ( 11615 PWs) bands (ev): -11.5491 -11.5478 -11.5472 -11.5459 -9.7167 -9.7133 -9.7118 -9.7084 -5.0648 -5.0585 -5.0531 -5.0411 -4.8260 -4.8258 -4.8193 -4.8186 -3.5368 -3.5237 -3.5077 -3.4821 -3.1328 -3.1295 -3.1209 -3.1190 -2.9577 -2.9568 -2.9460 -2.9455 -1.7638 -1.7084 -1.6784 -1.6260 -0.6645 -0.5988 -0.5468 -0.4826 -0.0071 0.0219 0.1791 0.2222 0.5302 0.5382 0.6073 0.6437 0.8698 0.8951 0.9347 1.0533 1.1949 1.2422 1.3551 1.4866 3.4782 3.5425 3.6279 3.7151 6.4703 6.6061 6.7556 6.8080 7.4245 7.4385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1303 0.0995 ( 11624 PWs) bands (ev): -11.5488 -11.5481 -11.5469 -11.5462 -9.7158 -9.7140 -9.7112 -9.7094 -5.0632 -5.0599 -5.0502 -5.0442 -4.8260 -4.8258 -4.8192 -4.8188 -3.5336 -3.5271 -3.5014 -3.4886 -3.1319 -3.1302 -3.1203 -3.1194 -2.9575 -2.9570 -2.9459 -2.9456 -1.7497 -1.7211 -1.6680 -1.6408 -0.6430 -0.5946 -0.5610 -0.5127 0.0377 0.0768 0.1451 0.1975 0.5191 0.5577 0.6132 0.6502 0.8321 0.8636 0.9414 0.9853 1.2507 1.2926 1.3701 1.4503 3.5149 3.5685 3.6130 3.6777 6.5029 6.5777 6.7435 6.7747 7.4113 7.4448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0246-0.0000 ( 11613 PWs) bands (ev): -11.5669 -11.5655 -11.5648 -11.5634 -9.7545 -9.7510 -9.7492 -9.7458 -5.0869 -5.0805 -5.0792 -5.0688 -4.8206 -4.8201 -4.8133 -4.8115 -3.5490 -3.5324 -3.5285 -3.5058 -3.1476 -3.1439 -3.1335 -3.1328 -2.9418 -2.9415 -2.9277 -2.9263 -1.7372 -1.6892 -1.6621 -1.6249 -0.5507 -0.4605 -0.4250 -0.4125 -0.1480 -0.1063 0.0748 0.1169 0.6290 0.6624 0.7802 0.8016 0.9543 1.0024 1.0971 1.2084 1.2639 1.2962 1.3609 1.5362 3.5605 3.6541 3.6972 3.7475 6.4274 6.5070 6.6458 6.7414 7.2868 7.3813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0246 0.0995 ( 11619 PWs) bands (ev): -11.5664 -11.5655 -11.5648 -11.5639 -9.7532 -9.7509 -9.7494 -9.7470 -5.0853 -5.0821 -5.0766 -5.0714 -4.8204 -4.8202 -4.8128 -4.8120 -3.5450 -3.5368 -3.5227 -3.5115 -3.1467 -3.1448 -3.1332 -3.1328 -2.9417 -2.9416 -2.9274 -2.9267 -1.7251 -1.7008 -1.6535 -1.6346 -0.5442 -0.4996 -0.4349 -0.4160 -0.0819 -0.0531 0.0448 0.0987 0.6374 0.6942 0.7321 0.7687 0.9591 0.9921 1.1077 1.1581 1.2701 1.3007 1.4319 1.5098 3.5926 3.6442 3.7057 3.7362 6.4336 6.4799 6.6396 6.6942 7.2918 7.3444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4006 ev ! total energy = -305.11372987 Ry Harris-Foulkes estimate = -305.11372986 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.05609614 Ry hartree contribution = 84.70845843 Ry xc contribution = -89.98520971 Ry ewald contribution = -181.78088245 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HgIBr.save init_run : 13.37s CPU 32.65s WALL ( 1 calls) electrons : 319.04s CPU 324.75s WALL ( 1 calls) Called by init_run: wfcinit : 7.70s CPU 9.76s WALL ( 1 calls) potinit : 0.71s CPU 2.87s WALL ( 1 calls) Called by electrons: c_bands : 272.83s CPU 275.09s WALL ( 11 calls) sum_band : 41.26s CPU 42.36s WALL ( 11 calls) v_of_rho : 0.50s CPU 1.87s WALL ( 11 calls) v_h : 0.11s CPU 0.13s WALL ( 11 calls) v_xc : 0.39s CPU 1.23s WALL ( 11 calls) newd : 4.14s CPU 5.37s WALL ( 11 calls) mix_rho : 0.49s CPU 1.60s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.81s WALL ( 1150 calls) cegterg : 262.39s CPU 264.46s WALL ( 550 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.58s WALL ( 550 calls) addusdens : 2.36s CPU 2.47s WALL ( 11 calls) Called by *egterg: h_psi : 153.11s CPU 155.57s WALL ( 2505 calls) s_psi : 10.52s CPU 10.64s WALL ( 2505 calls) g_psi : 0.41s CPU 0.52s WALL ( 1905 calls) cdiaghg : 52.84s CPU 53.45s WALL ( 2405 calls) cegterg:over : 22.88s CPU 22.29s WALL ( 1905 calls) cegterg:upda : 6.83s CPU 7.46s WALL ( 1905 calls) cegterg:last : 2.95s CPU 3.17s WALL ( 550 calls) Called by h_psi: h_psi:vloc : 127.37s CPU 128.78s WALL ( 2505 calls) h_psi:vnl : 25.34s CPU 26.24s WALL ( 2505 calls) add_vuspsi : 8.86s CPU 9.72s WALL ( 2505 calls) General routines calbec : 22.61s CPU 22.33s WALL ( 3055 calls) fft : 1.92s CPU 4.04s WALL ( 335 calls) ffts : 0.13s CPU 0.13s WALL ( 88 calls) fftw : 143.86s CPU 145.09s WALL ( 438884 calls) interpolate : 0.31s CPU 0.32s WALL ( 88 calls) Parallel routines fft_scatter : 92.11s CPU 93.49s WALL ( 439307 calls) PWSCF : 5m48.44s CPU 7m 5.22s WALL This run was terminated on: 1: 1: 6 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=