Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:19:53 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 71 29 8 3634 952 148 Max 72 30 9 3637 982 152 Sum 5133 2111 611 261777 69599 10785 bravais-lattice index = 14 lattice parameter (alat) = 12.9730 a.u. unit-cell volume = 1827.4445 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 1 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 12.972969 celldm(2)= 0.920029 celldm(3)= 0.998980 celldm(4)= 0.413104 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.920029 0.000000 ) a(3) = ( 0.000000 0.412683 0.909755 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.086922 -0.493050 ) b(3) = ( 0.000000 0.000000 1.099197 ) PseudoPot. # 1 for Hg read from file: /users/gautes/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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2063416 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4548775 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2063416 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4548775 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2747992), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5495985), wk = 0.0125000 k( 4) = ( 0.0000000 0.2173844 -0.0986099), wk = 0.0250000 k( 5) = ( 0.0000000 0.2173844 0.1761893), wk = 0.0250000 k( 6) = ( 0.0000000 0.2173844 -0.6482084), wk = 0.0250000 k( 7) = ( 0.0000000 0.2173844 -0.3734092), wk = 0.0250000 k( 8) = ( 0.0000000 0.4347688 -0.1972199), wk = 0.0250000 k( 9) = ( 0.0000000 0.4347688 0.0775793), wk = 0.0250000 k( 10) = ( 0.0000000 0.4347688 -0.7468184), wk = 0.0250000 k( 11) = ( 0.0000000 0.4347688 -0.4720191), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2747992), wk = 0.0500000 k( 14) = ( 0.2500000 -0.0000000 -0.5495985), wk = 0.0250000 k( 15) = ( 0.2500000 0.2173844 -0.0986099), wk = 0.0500000 k( 16) = ( 0.2500000 0.2173844 0.1761893), wk = 0.0500000 k( 17) = ( 0.2500000 0.2173844 -0.6482084), wk = 0.0500000 k( 18) = ( 0.2500000 0.2173844 -0.3734092), wk = 0.0500000 k( 19) = ( 0.2500000 0.4347688 -0.1972199), wk = 0.0500000 k( 20) = ( 0.2500000 0.4347688 0.0775793), wk = 0.0500000 k( 21) = ( 0.2500000 0.4347688 -0.7468184), wk = 0.0500000 k( 22) = ( 0.2500000 0.4347688 -0.4720191), wk = 0.0500000 k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 0.0000000 0.2747992), wk = 0.0250000 k( 25) = ( -0.5000000 0.0000000 -0.5495985), wk = 0.0125000 k( 26) = ( -0.5000000 0.2173844 -0.0986099), wk = 0.0250000 k( 27) = ( -0.5000000 0.2173844 0.1761893), wk = 0.0250000 k( 28) = ( -0.5000000 0.2173844 -0.6482084), wk = 0.0250000 k( 29) = ( -0.5000000 0.2173844 -0.3734092), wk = 0.0250000 k( 30) = ( -0.5000000 0.4347688 -0.1972199), wk = 0.0250000 k( 31) = ( -0.5000000 0.4347688 0.0775793), wk = 0.0250000 k( 32) = ( -0.5000000 0.4347688 -0.7468184), wk = 0.0250000 k( 33) = ( -0.5000000 0.4347688 -0.4720191), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0250000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0500000 k( 14) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0500000 k( 16) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 17) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0500000 k( 18) = ( 0.2500000 0.2000000 -0.2500000), wk = 0.0500000 k( 19) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0500000 k( 20) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0500000 k( 22) = ( 0.2500000 0.4000000 -0.2500000), wk = 0.0500000 k( 23) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0250000 k( 25) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0125000 k( 26) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0250000 k( 27) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 28) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0250000 k( 29) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0250000 k( 30) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0250000 k( 31) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 32) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0250000 Dense grid: 261777 G-vectors FFT dimensions: ( 90, 80, 90) Smooth grid: 69599 G-vectors FFT dimensions: ( 60, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 248, 86) NL pseudopotentials 0.39 Mb ( 124, 204) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 3637) G-vector shells 0.03 Mb ( 3566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 248, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 71.99952, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 10.4 total cpu time spent up to now is 42.8 secs total energy = -597.96378590 Ry Harris-Foulkes estimate = -597.96739981 Ry estimated scf accuracy < 0.00710251 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 55.0 secs total energy = -597.96555006 Ry Harris-Foulkes estimate = -597.96620019 Ry estimated scf accuracy < 0.00109741 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 3.2 total cpu time spent up to now is 68.7 secs total energy = -597.96595526 Ry Harris-Foulkes estimate = -597.96594494 Ry estimated scf accuracy < 0.00006541 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 86.8 secs total energy = -597.96598065 Ry Harris-Foulkes estimate = -597.96598365 Ry estimated scf accuracy < 0.00000496 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 2.5 total cpu time spent up to now is 99.5 secs total energy = -597.96598210 Ry Harris-Foulkes estimate = -597.96598233 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.4 secs total energy = -597.96598240 Ry Harris-Foulkes estimate = -597.96598243 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 130.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8737 PWs) bands (ev): -3.1624 -3.1624 -3.1450 -3.1450 -3.1329 -3.1329 -3.1216 -3.1216 -3.1094 -3.1094 -3.0929 -3.0929 -3.0694 -3.0694 -3.0546 -3.0546 -3.0538 -3.0538 -3.0383 -3.0383 -3.0222 -3.0222 -3.0040 -3.0040 -1.7973 -1.7973 -1.4438 -1.4438 -1.4381 -1.4381 -1.3806 -1.3806 -1.3662 -1.3662 -1.3220 -1.3220 -1.3141 -1.3141 -1.2940 -1.2940 -1.2598 -1.2598 -1.2227 -1.2227 -1.2135 -1.2135 -1.1908 -1.1908 -1.1843 -1.1843 -1.1511 -1.1511 -1.1417 -1.1417 -1.0929 -1.0929 -1.0924 -1.0924 -1.0096 -1.0096 -0.9446 -0.9446 0.9320 0.9320 1.5894 1.5894 1.6914 1.6914 2.6632 2.6632 2.7469 2.7469 5.0444 5.0444 5.0890 5.0890 5.7753 5.7753 6.0046 6.0046 6.4661 6.4661 7.3136 7.3136 7.9661 7.9663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2748 ( 8729 PWs) bands (ev): -3.1582 -3.1582 -3.1407 -3.1407 -3.1346 -3.1346 -3.1195 -3.1195 -3.1104 -3.1104 -3.0902 -3.0902 -3.0837 -3.0837 -3.0645 -3.0645 -3.0514 -3.0514 -3.0362 -3.0362 -3.0176 -3.0176 -3.0054 -3.0054 -1.6688 -1.6688 -1.4508 -1.4508 -1.4255 -1.4255 -1.3767 -1.3767 -1.3620 -1.3620 -1.3343 -1.3343 -1.3216 -1.3216 -1.2913 -1.2913 -1.2714 -1.2714 -1.2334 -1.2334 -1.2043 -1.2043 -1.1926 -1.1926 -1.1556 -1.1556 -1.1376 -1.1376 -1.1230 -1.1230 -1.0754 -1.0754 -1.0562 -1.0562 -1.0020 -1.0020 -0.9469 -0.9469 0.3042 0.3042 1.7967 1.7967 1.8490 1.8490 2.5104 2.5104 2.5882 2.5882 5.2897 5.2897 5.3996 5.3996 5.5061 5.5061 5.9393 5.9393 6.1881 6.1881 7.5297 7.5297 7.8201 7.8201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5496 ( 8700 PWs) bands (ev): -3.1489 -3.1489 -3.1489 -3.1489 -3.1199 -3.1199 -3.1199 -3.1199 -3.1112 -3.1112 -3.1112 -3.1112 -3.0776 -3.0776 -3.0776 -3.0776 -3.0414 -3.0414 -3.0414 -3.0414 -3.0105 -3.0105 -3.0105 -3.0105 -1.5031 -1.5031 -1.5031 -1.5031 -1.3929 -1.3929 -1.3929 -1.3929 -1.3570 -1.3570 -1.3570 -1.3570 -1.3112 -1.3112 -1.3112 -1.3112 -1.2432 -1.2432 -1.2432 -1.2432 -1.1969 -1.1969 -1.1969 -1.1969 -1.1232 -1.1232 -1.1232 -1.1232 -1.0891 -1.0891 -1.0891 -1.0891 -0.9994 -0.9994 -0.9994 -0.9994 -0.5878 -0.5878 -0.5878 -0.5878 2.0922 2.0922 2.0922 2.0922 2.3141 2.3141 2.3141 2.3141 4.9201 4.9201 4.9201 4.9201 5.9215 5.9215 5.9215 5.9215 7.4266 7.4266 7.4267 7.4267 7.9946 7.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2174-0.0986 ( 8707 PWs) bands (ev): -3.1506 -3.1506 -3.1430 -3.1430 -3.1361 -3.1361 -3.1152 -3.1152 -3.1114 -3.1114 -3.0984 -3.0984 -3.0825 -3.0825 -3.0664 -3.0664 -3.0498 -3.0498 -3.0423 -3.0423 -3.0214 -3.0214 -3.0025 -3.0025 -1.6896 -1.6896 -1.4496 -1.4496 -1.4210 -1.4210 -1.3658 -1.3658 -1.3564 -1.3564 -1.3508 -1.3508 -1.3193 -1.3193 -1.3057 -1.3057 -1.2806 -1.2806 -1.2494 -1.2494 -1.2219 -1.2219 -1.2065 -1.2065 -1.1550 -1.1550 -1.1178 -1.1178 -1.1114 -1.1114 -1.0682 -1.0682 -1.0247 -1.0247 -1.0135 -1.0135 -0.9768 -0.9768 0.9141 0.9141 1.3905 1.3905 1.7522 1.7522 2.2287 2.2287 2.6629 2.6629 4.8152 4.8152 5.6949 5.6949 5.9804 5.9804 6.2796 6.2796 6.3814 6.3814 7.0388 7.0388 7.1755 7.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2174 0.1762 ( 8712 PWs) bands (ev): -3.1647 -3.1647 -3.1479 -3.1479 -3.1341 -3.1341 -3.1182 -3.1182 -3.1106 -3.1106 -3.0918 -3.0918 -3.0736 -3.0736 -3.0688 -3.0688 -3.0533 -3.0533 -3.0353 -3.0353 -3.0199 -3.0199 -3.0053 -3.0053 -1.6519 -1.6519 -1.4429 -1.4429 -1.4209 -1.4209 -1.3812 -1.3812 -1.3675 -1.3675 -1.3588 -1.3588 -1.3128 -1.3128 -1.2852 -1.2852 -1.2719 -1.2719 -1.2336 -1.2336 -1.2184 -1.2184 -1.1886 -1.1886 -1.1546 -1.1546 -1.1230 -1.1230 -1.1025 -1.1025 -1.0730 -1.0730 -1.0458 -1.0458 -0.9910 -0.9910 -0.9394 -0.9394 0.7373 0.7373 1.1999 1.1999 1.7916 1.7916 2.4338 2.4338 2.4866 2.4866 5.2934 5.2934 5.6485 5.6485 5.7506 5.7506 5.8851 5.8851 6.6134 6.6134 6.9780 6.9780 7.3069 7.3069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2174-0.6482 ( 8722 PWs) bands (ev): -3.1681 -3.1681 -3.1479 -3.1479 -3.1351 -3.1351 -3.1185 -3.1185 -3.1072 -3.1072 -3.0941 -3.0941 -3.0821 -3.0821 -3.0693 -3.0693 -3.0525 -3.0525 -3.0325 -3.0325 -3.0136 -3.0136 -3.0094 -3.0094 -1.5292 -1.5292 -1.4576 -1.4576 -1.4055 -1.4055 -1.3941 -1.3941 -1.3708 -1.3708 -1.3504 -1.3504 -1.3275 -1.3275 -1.2725 -1.2725 -1.2580 -1.2580 -1.2266 -1.2266 -1.2158 -1.2158 -1.1648 -1.1648 -1.1491 -1.1491 -1.1289 -1.1289 -1.0953 -1.0953 -1.0609 -1.0609 -1.0069 -1.0069 -0.9539 -0.9539 -0.6699 -0.6699 -0.2592 -0.2592 1.1077 1.1077 2.2456 2.2456 2.3865 2.3865 2.7251 2.7251 4.5145 4.5145 4.9997 4.9997 5.8971 5.8971 6.4980 6.4980 6.8064 6.8064 7.3529 7.3529 7.9644 7.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2174-0.3734 ( 8710 PWs) bands (ev): -3.1542 -3.1542 -3.1437 -3.1437 -3.1324 -3.1324 -3.1247 -3.1247 -3.1005 -3.1005 -3.0974 -3.0974 -3.0892 -3.0892 -3.0713 -3.0713 -3.0509 -3.0509 -3.0395 -3.0395 -3.0174 -3.0174 -3.0047 -3.0047 -1.5526 -1.5526 -1.4587 -1.4587 -1.4053 -1.4053 -1.3885 -1.3885 -1.3644 -1.3644 -1.3455 -1.3455 -1.3101 -1.3101 -1.3017 -1.3017 -1.2765 -1.2765 -1.2416 -1.2416 -1.2207 -1.2207 -1.1942 -1.1942 -1.1446 -1.1446 -1.1291 -1.1291 -1.0642 -1.0642 -1.0462 -1.0462 -1.0318 -1.0318 -0.9806 -0.9806 -0.8806 -0.8806 0.1369 0.1369 1.1289 1.1289 2.2638 2.2638 2.3014 2.3014 2.7251 2.7251 4.8806 4.8806 5.1190 5.1190 5.5892 5.5892 6.1957 6.1957 6.6946 6.6946 7.1213 7.1213 7.4871 7.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4348-0.1972 ( 8703 PWs) bands (ev): -3.1633 -3.1633 -3.1453 -3.1453 -3.1373 -3.1373 -3.1237 -3.1237 -3.1163 -3.1163 -3.0833 -3.0833 -3.0799 -3.0799 -3.0645 -3.0645 -3.0610 -3.0610 -3.0447 -3.0447 -3.0181 -3.0181 -3.0019 -3.0019 -1.5302 -1.5302 -1.4688 -1.4688 -1.4182 -1.4182 -1.3853 -1.3853 -1.3604 -1.3604 -1.3382 -1.3382 -1.3218 -1.3218 -1.3135 -1.3135 -1.2774 -1.2774 -1.2441 -1.2441 -1.2111 -1.2111 -1.1731 -1.1731 -1.1454 -1.1454 -1.1252 -1.1252 -1.0835 -1.0835 -1.0425 -1.0425 -0.9984 -0.9984 -0.9506 -0.9506 -0.8500 -0.8500 0.4393 0.4393 0.9242 0.9242 1.8732 1.8732 2.3280 2.3280 2.6982 2.6982 4.5805 4.5805 5.2782 5.2782 5.5024 5.5024 6.0200 6.0200 6.8351 6.8351 7.5108 7.5108 7.6657 7.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4348 0.0776 ( 8701 PWs) bands (ev): -3.1562 -3.1562 -3.1488 -3.1488 -3.1346 -3.1346 -3.1253 -3.1253 -3.1128 -3.1128 -3.0942 -3.0942 -3.0778 -3.0778 -3.0660 -3.0660 -3.0566 -3.0566 -3.0503 -3.0503 -3.0174 -3.0174 -3.0042 -3.0042 -1.5259 -1.5259 -1.4532 -1.4532 -1.4151 -1.4151 -1.4022 -1.4022 -1.3614 -1.3614 -1.3453 -1.3453 -1.3302 -1.3302 -1.3059 -1.3059 -1.2827 -1.2827 -1.2612 -1.2612 -1.1891 -1.1891 -1.1686 -1.1686 -1.1239 -1.1239 -1.1103 -1.1103 -1.0730 -1.0730 -1.0202 -1.0202 -1.0089 -1.0089 -0.9820 -0.9820 -0.8461 -0.8461 0.5838 0.5838 0.9850 0.9850 1.5196 1.5196 2.3132 2.3132 2.4672 2.4672 5.3580 5.3580 5.4126 5.4126 5.5761 5.5761 6.0548 6.0548 6.4712 6.4712 7.0203 7.0203 7.7162 7.7163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4348-0.7468 ( 8687 PWs) bands (ev): -3.1658 -3.1658 -3.1510 -3.1510 -3.1342 -3.1342 -3.1236 -3.1236 -3.1048 -3.1048 -3.1024 -3.1024 -3.0766 -3.0766 -3.0661 -3.0661 -3.0589 -3.0589 -3.0438 -3.0438 -3.0130 -3.0130 -3.0094 -3.0094 -1.4970 -1.4970 -1.4481 -1.4481 -1.4101 -1.4101 -1.4035 -1.4035 -1.3685 -1.3685 -1.3515 -1.3515 -1.3171 -1.3171 -1.3059 -1.3059 -1.2946 -1.2946 -1.2580 -1.2580 -1.1516 -1.1516 -1.1486 -1.1486 -1.1390 -1.1390 -1.1029 -1.1029 -1.0725 -1.0725 -1.0401 -1.0401 -1.0074 -1.0074 -0.9577 -0.9577 -0.5024 -0.5024 -0.1156 -0.1156 0.8836 0.8836 1.8137 1.8137 2.3713 2.3713 2.4189 2.4189 4.9556 4.9556 5.1307 5.1307 5.8806 5.8806 6.2878 6.2878 7.0494 7.0494 7.4603 7.4603 7.5340 7.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4348-0.4720 ( 8689 PWs) bands (ev): -3.1694 -3.1694 -3.1503 -3.1503 -3.1348 -3.1348 -3.1249 -3.1249 -3.1098 -3.1098 -3.0904 -3.0904 -3.0744 -3.0744 -3.0692 -3.0692 -3.0589 -3.0589 -3.0422 -3.0422 -3.0169 -3.0169 -3.0038 -3.0038 -1.4910 -1.4910 -1.4652 -1.4652 -1.4196 -1.4196 -1.3919 -1.3919 -1.3637 -1.3637 -1.3427 -1.3427 -1.3242 -1.3242 -1.3013 -1.3013 -1.2796 -1.2796 -1.2265 -1.2265 -1.2020 -1.2020 -1.1685 -1.1685 -1.1517 -1.1517 -1.1226 -1.1226 -1.0860 -1.0860 -1.0351 -1.0351 -0.9957 -0.9957 -0.9463 -0.9463 -0.5900 -0.5900 0.2355 0.2355 0.3831 0.3831 2.2360 2.2360 2.4092 2.4092 2.5841 2.5841 4.7291 4.7291 5.3141 5.3141 5.4092 5.4092 5.6519 5.6519 6.6694 6.6694 7.8449 7.8449 8.1959 8.1959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8699 PWs) bands (ev): -3.1522 -3.1522 -3.1416 -3.1416 -3.1299 -3.1299 -3.1172 -3.1172 -3.1071 -3.1071 -3.0907 -3.0907 -3.0845 -3.0845 -3.0632 -3.0632 -3.0494 -3.0494 -3.0358 -3.0358 -3.0193 -3.0193 -3.0058 -3.0058 -1.6719 -1.6719 -1.4517 -1.4517 -1.4108 -1.4108 -1.3852 -1.3852 -1.3672 -1.3672 -1.3394 -1.3394 -1.3151 -1.3151 -1.2877 -1.2877 -1.2667 -1.2667 -1.2141 -1.2141 -1.2056 -1.2056 -1.1883 -1.1883 -1.1624 -1.1624 -1.1362 -1.1362 -1.1263 -1.1263 -1.1020 -1.1020 -1.0841 -1.0841 -0.9966 -0.9966 -0.9536 -0.9536 0.1512 0.1512 1.7482 1.7482 2.2131 2.2131 2.6340 2.6340 2.6628 2.6628 4.8343 4.8343 5.2063 5.2063 5.8084 5.8084 6.1248 6.1248 6.6693 6.6693 7.0829 7.0830 7.2731 7.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2748 ( 8714 PWs) bands (ev): -3.1552 -3.1552 -3.1427 -3.1427 -3.1261 -3.1261 -3.1180 -3.1180 -3.1069 -3.1069 -3.0927 -3.0927 -3.0863 -3.0863 -3.0652 -3.0652 -3.0507 -3.0507 -3.0387 -3.0387 -3.0162 -3.0162 -3.0071 -3.0071 -1.5894 -1.5894 -1.4526 -1.4526 -1.4157 -1.4157 -1.3876 -1.3876 -1.3693 -1.3693 -1.3416 -1.3416 -1.3135 -1.3135 -1.2951 -1.2951 -1.2617 -1.2617 -1.2235 -1.2235 -1.1998 -1.1998 -1.1652 -1.1652 -1.1606 -1.1606 -1.1342 -1.1342 -1.1069 -1.1069 -1.0720 -1.0720 -1.0509 -1.0509 -0.9870 -0.9870 -0.9056 -0.9056 0.1347 0.1347 1.1791 1.1791 2.1623 2.1623 2.4400 2.4400 2.6299 2.6299 5.0561 5.0561 5.5567 5.5567 5.6841 5.6841 6.1845 6.1845 6.8968 6.8968 7.2648 7.2648 7.5575 7.5575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.5496 ( 8718 PWs) bands (ev): -3.1525 -3.1525 -3.1513 -3.1513 -3.1195 -3.1195 -3.1136 -3.1136 -3.1112 -3.1112 -3.1016 -3.1016 -3.0791 -3.0791 -3.0727 -3.0727 -3.0476 -3.0476 -3.0438 -3.0438 -3.0114 -3.0114 -3.0106 -3.0106 -1.5014 -1.5014 -1.4835 -1.4835 -1.4063 -1.4063 -1.3960 -1.3960 -1.3793 -1.3793 -1.3475 -1.3475 -1.3124 -1.3124 -1.2942 -1.2942 -1.2576 -1.2576 -1.2374 -1.2374 -1.1854 -1.1854 -1.1540 -1.1540 -1.1466 -1.1466 -1.1266 -1.1266 -1.0893 -1.0893 -1.0789 -1.0789 -1.0139 -1.0139 -0.9787 -0.9787 -0.4458 -0.4458 -0.4405 -0.4405 1.3980 1.3980 1.4029 1.4029 2.5205 2.5205 2.5273 2.5273 5.3904 5.3904 5.4127 5.4127 5.8490 5.8490 5.8921 5.8921 7.7559 7.7559 7.7888 7.7888 8.0907 8.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2174-0.0986 ( 8715 PWs) bands (ev): -3.1528 -3.1528 -3.1449 -3.1449 -3.1294 -3.1294 -3.1178 -3.1178 -3.1082 -3.1082 -3.0912 -3.0912 -3.0835 -3.0835 -3.0669 -3.0669 -3.0511 -3.0511 -3.0423 -3.0423 -3.0178 -3.0178 -3.0048 -3.0048 -1.5894 -1.5894 -1.4461 -1.4461 -1.4055 -1.4055 -1.3851 -1.3851 -1.3637 -1.3637 -1.3402 -1.3402 -1.3194 -1.3194 -1.2983 -1.2983 -1.2725 -1.2725 -1.2402 -1.2402 -1.2172 -1.2172 -1.1989 -1.1989 -1.1450 -1.1450 -1.1214 -1.1214 -1.1007 -1.1007 -1.0683 -1.0683 -1.0347 -1.0347 -0.9908 -0.9908 -0.9487 -0.9487 0.2868 0.2868 1.4921 1.4921 1.8229 1.8229 2.4713 2.4713 2.5662 2.5662 4.7101 4.7101 5.6132 5.6132 5.8692 5.8692 6.0964 6.0964 6.6623 6.6623 7.2514 7.2514 7.3006 7.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2174 0.1762 ( 8697 PWs) bands (ev): -3.1563 -3.1563 -3.1430 -3.1430 -3.1355 -3.1355 -3.1169 -3.1169 -3.1072 -3.1072 -3.0927 -3.0927 -3.0803 -3.0803 -3.0696 -3.0696 -3.0518 -3.0518 -3.0365 -3.0365 -3.0183 -3.0183 -3.0070 -3.0070 -1.5743 -1.5743 -1.4453 -1.4453 -1.4115 -1.4115 -1.3849 -1.3849 -1.3606 -1.3606 -1.3477 -1.3477 -1.3118 -1.3118 -1.2903 -1.2903 -1.2622 -1.2622 -1.2411 -1.2411 -1.2106 -1.2106 -1.1768 -1.1768 -1.1484 -1.1484 -1.1225 -1.1225 -1.1063 -1.1063 -1.0768 -1.0768 -1.0164 -1.0164 -0.9790 -0.9790 -0.9017 -0.9017 0.3009 0.3009 1.1680 1.1680 1.9426 1.9426 2.3698 2.3698 2.4315 2.4315 4.9514 4.9514 5.7123 5.7123 6.0518 6.0518 6.1966 6.1966 6.6431 6.6431 6.9462 6.9462 7.4535 7.4535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2174-0.6482 ( 8685 PWs) bands (ev): -3.1615 -3.1615 -3.1442 -3.1442 -3.1313 -3.1313 -3.1179 -3.1179 -3.1035 -3.1035 -3.0970 -3.0970 -3.0840 -3.0840 -3.0711 -3.0711 -3.0532 -3.0532 -3.0370 -3.0370 -3.0145 -3.0145 -3.0101 -3.0101 -1.5110 -1.5110 -1.4624 -1.4624 -1.4118 -1.4118 -1.3889 -1.3889 -1.3650 -1.3650 -1.3502 -1.3502 -1.3199 -1.3199 -1.2799 -1.2799 -1.2599 -1.2599 -1.2396 -1.2396 -1.1960 -1.1960 -1.1760 -1.1760 -1.1367 -1.1367 -1.1190 -1.1190 -1.0845 -1.0845 -1.0670 -1.0670 -1.0077 -1.0077 -0.9577 -0.9577 -0.5222 -0.5222 -0.1274 -0.1274 0.9797 0.9797 1.6457 1.6457 2.0513 2.0513 2.5689 2.5689 5.1238 5.1238 5.7669 5.7669 6.1387 6.1387 6.4933 6.4933 6.8816 6.8816 7.3032 7.3032 7.7539 7.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2174-0.3734 ( 8712 PWs) bands (ev): -3.1571 -3.1571 -3.1456 -3.1456 -3.1291 -3.1291 -3.1173 -3.1173 -3.1061 -3.1061 -3.0939 -3.0939 -3.0827 -3.0827 -3.0711 -3.0711 -3.0525 -3.0525 -3.0431 -3.0431 -3.0154 -3.0154 -3.0068 -3.0068 -1.5135 -1.5135 -1.4590 -1.4590 -1.4104 -1.4104 -1.3800 -1.3800 -1.3708 -1.3708 -1.3514 -1.3514 -1.3300 -1.3300 -1.3017 -1.3017 -1.2543 -1.2543 -1.2364 -1.2364 -1.2044 -1.2044 -1.1779 -1.1779 -1.1461 -1.1461 -1.1126 -1.1126 -1.0987 -1.0987 -1.0503 -1.0503 -1.0148 -1.0148 -0.9770 -0.9770 -0.7474 -0.7474 0.1428 0.1428 1.0666 1.0666 1.5779 1.5779 2.2294 2.2294 2.6137 2.6137 5.1285 5.1285 5.7459 5.7459 5.9969 5.9969 6.2344 6.2344 6.7900 6.7900 7.2583 7.2583 7.6827 7.6827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4348-0.1972 ( 8705 PWs) bands (ev): -3.1626 -3.1626 -3.1443 -3.1443 -3.1334 -3.1334 -3.1206 -3.1206 -3.1122 -3.1122 -3.0868 -3.0868 -3.0817 -3.0817 -3.0673 -3.0673 -3.0580 -3.0580 -3.0453 -3.0453 -3.0159 -3.0159 -3.0048 -3.0048 -1.4966 -1.4966 -1.4547 -1.4547 -1.4048 -1.4048 -1.3886 -1.3886 -1.3569 -1.3569 -1.3400 -1.3400 -1.3132 -1.3132 -1.3014 -1.3014 -1.2948 -1.2948 -1.2435 -1.2435 -1.2205 -1.2205 -1.1747 -1.1747 -1.1543 -1.1543 -1.1164 -1.1164 -1.0825 -1.0825 -1.0356 -1.0356 -0.9942 -0.9942 -0.9723 -0.9723 -0.6933 -0.6933 0.4484 0.4484 0.9062 0.9062 1.2664 1.2664 2.3999 2.3999 2.4881 2.4881 4.4994 4.4994 5.5324 5.5324 5.9911 5.9911 6.5166 6.5166 6.7773 6.7773 7.3813 7.3813 7.6040 7.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4348 0.0776 ( 8682 PWs) bands (ev): -3.1602 -3.1602 -3.1475 -3.1475 -3.1322 -3.1322 -3.1261 -3.1261 -3.1077 -3.1077 -3.0909 -3.0909 -3.0790 -3.0790 -3.0645 -3.0645 -3.0570 -3.0570 -3.0485 -3.0485 -3.0162 -3.0162 -3.0062 -3.0062 -1.5030 -1.5030 -1.4476 -1.4476 -1.4030 -1.4030 -1.3838 -1.3838 -1.3638 -1.3638 -1.3472 -1.3472 -1.3238 -1.3238 -1.2916 -1.2916 -1.2714 -1.2714 -1.2473 -1.2473 -1.2010 -1.2010 -1.1737 -1.1737 -1.1369 -1.1369 -1.1162 -1.1162 -1.0752 -1.0752 -1.0545 -1.0545 -1.0016 -1.0016 -0.9619 -0.9619 -0.7044 -0.7044 0.6407 0.6407 0.7219 0.7219 1.2562 1.2562 2.2830 2.2830 2.3692 2.3692 5.1393 5.1393 5.2877 5.2877 5.8941 5.8941 6.1755 6.1755 6.8870 6.8870 7.3342 7.3342 7.8181 7.8181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4348-0.7468 ( 8694 PWs) bands (ev): -3.1627 -3.1627 -3.1460 -3.1460 -3.1368 -3.1368 -3.1256 -3.1256 -3.1031 -3.1031 -3.0982 -3.0982 -3.0791 -3.0791 -3.0638 -3.0638 -3.0572 -3.0572 -3.0447 -3.0447 -3.0154 -3.0154 -3.0091 -3.0091 -1.4922 -1.4922 -1.4572 -1.4572 -1.4027 -1.4027 -1.3839 -1.3839 -1.3707 -1.3707 -1.3525 -1.3525 -1.3090 -1.3090 -1.2881 -1.2881 -1.2705 -1.2705 -1.2420 -1.2420 -1.1815 -1.1815 -1.1586 -1.1586 -1.1455 -1.1455 -1.1103 -1.1103 -1.0825 -1.0825 -1.0560 -1.0560 -0.9987 -0.9987 -0.9441 -0.9441 -0.3434 -0.3434 0.0576 0.0576 0.7293 0.7293 1.3918 1.3918 2.0592 2.0592 2.2624 2.2624 5.1136 5.1136 5.6885 5.6885 5.9215 5.9215 6.1959 6.1959 7.3331 7.3331 7.5688 7.5688 7.8153 7.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4348-0.4720 ( 8697 PWs) bands (ev): -3.1649 -3.1649 -3.1459 -3.1459 -3.1320 -3.1320 -3.1236 -3.1236 -3.1084 -3.1084 -3.0924 -3.0924 -3.0792 -3.0792 -3.0671 -3.0671 -3.0584 -3.0584 -3.0444 -3.0444 -3.0159 -3.0159 -3.0065 -3.0065 -1.4826 -1.4826 -1.4659 -1.4659 -1.3999 -1.3999 -1.3851 -1.3851 -1.3590 -1.3590 -1.3473 -1.3473 -1.3255 -1.3255 -1.2942 -1.2942 -1.2774 -1.2774 -1.2397 -1.2397 -1.1979 -1.1979 -1.1695 -1.1695 -1.1545 -1.1545 -1.1126 -1.1126 -1.0884 -1.0884 -1.0383 -1.0383 -0.9980 -0.9980 -0.9517 -0.9517 -0.4176 -0.4176 0.3165 0.3165 0.4960 0.4960 1.4115 1.4115 2.1976 2.1976 2.3038 2.3038 5.2341 5.2341 5.4678 5.4678 6.0242 6.0242 6.2641 6.2641 7.0491 7.0491 7.3844 7.3844 7.6143 7.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8688 PWs) bands (ev): -3.1410 -3.1410 -3.1410 -3.1410 -3.1147 -3.1147 -3.1147 -3.1147 -3.1084 -3.1084 -3.1084 -3.1084 -3.0741 -3.0741 -3.0741 -3.0741 -3.0436 -3.0436 -3.0436 -3.0436 -3.0121 -3.0121 -3.0121 -3.0121 -1.4893 -1.4893 -1.4893 -1.4893 -1.3899 -1.3899 -1.3899 -1.3899 -1.3487 -1.3487 -1.3487 -1.3487 -1.3247 -1.3247 -1.3247 -1.3247 -1.2416 -1.2416 -1.2416 -1.2416 -1.1893 -1.1893 -1.1893 -1.1893 -1.1355 -1.1355 -1.1355 -1.1355 -1.0883 -1.0883 -1.0883 -1.0883 -1.0184 -1.0184 -1.0184 -1.0184 -0.6896 -0.6896 -0.6896 -0.6896 2.1820 2.1820 2.1820 2.1820 2.5479 2.5479 2.5479 2.5479 5.1751 5.1751 5.1751 5.1751 5.7977 5.7977 5.7977 5.7977 6.6908 6.6908 6.6908 6.6908 7.4690 7.4690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2748 ( 8700 PWs) bands (ev): -3.1484 -3.1484 -3.1473 -3.1473 -3.1175 -3.1175 -3.1164 -3.1164 -3.1027 -3.1027 -3.0998 -3.0998 -3.0780 -3.0780 -3.0732 -3.0732 -3.0486 -3.0486 -3.0445 -3.0445 -3.0123 -3.0123 -3.0112 -3.0112 -1.4967 -1.4967 -1.4797 -1.4797 -1.4047 -1.4047 -1.3929 -1.3929 -1.3723 -1.3723 -1.3507 -1.3507 -1.3194 -1.3194 -1.2997 -1.2997 -1.2438 -1.2438 -1.2331 -1.2331 -1.1894 -1.1894 -1.1675 -1.1675 -1.1284 -1.1284 -1.1236 -1.1236 -1.0827 -1.0827 -1.0799 -1.0799 -1.0368 -1.0368 -0.9868 -0.9868 -0.5179 -0.5179 -0.5157 -0.5157 1.4713 1.4713 1.4815 1.4815 2.6415 2.6415 2.6444 2.6444 5.2055 5.2055 5.2154 5.2154 6.2023 6.2023 6.2657 6.2657 7.1022 7.1022 7.1897 7.1897 8.0092 8.0092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.5496 ( 8680 PWs) bands (ev): -3.1542 -3.1542 -3.1519 -3.1519 -3.1160 -3.1160 -3.1113 -3.1113 -3.1036 -3.1036 -3.1007 -3.1007 -3.0790 -3.0790 -3.0704 -3.0704 -3.0539 -3.0539 -3.0478 -3.0478 -3.0121 -3.0121 -3.0108 -3.0108 -1.4986 -1.4986 -1.4837 -1.4837 -1.3974 -1.3974 -1.3971 -1.3971 -1.3783 -1.3783 -1.3740 -1.3740 -1.2979 -1.2979 -1.2706 -1.2706 -1.2655 -1.2655 -1.2510 -1.2510 -1.1874 -1.1874 -1.1682 -1.1682 -1.1074 -1.1074 -1.0949 -1.0949 -1.0836 -1.0836 -1.0815 -1.0815 -1.0335 -1.0335 -0.9740 -0.9740 -0.2090 -0.2090 -0.2087 -0.2087 0.8296 0.8296 0.8389 0.8389 2.6364 2.6364 2.6407 2.6407 5.0508 5.0508 5.0660 5.0660 7.2090 7.2090 7.2514 7.2514 7.5001 7.5001 7.6232 7.6232 8.4203 8.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2174-0.0986 ( 8724 PWs) bands (ev): -3.1542 -3.1542 -3.1483 -3.1483 -3.1223 -3.1223 -3.1156 -3.1156 -3.0994 -3.0994 -3.0979 -3.0979 -3.0752 -3.0752 -3.0747 -3.0747 -3.0481 -3.0481 -3.0453 -3.0453 -3.0123 -3.0123 -3.0095 -3.0095 -1.4757 -1.4757 -1.4696 -1.4696 -1.3936 -1.3936 -1.3821 -1.3821 -1.3550 -1.3550 -1.3369 -1.3369 -1.3191 -1.3191 -1.3188 -1.3188 -1.2556 -1.2556 -1.2498 -1.2498 -1.2090 -1.2090 -1.1924 -1.1924 -1.1432 -1.1432 -1.1300 -1.1300 -1.0802 -1.0802 -1.0578 -1.0578 -1.0206 -1.0206 -0.9890 -0.9890 -0.5586 -0.5586 -0.5532 -0.5532 1.7753 1.7753 1.7900 1.7900 2.4322 2.4322 2.4471 2.4471 5.1167 5.1167 5.1757 5.1757 5.6653 5.6653 5.7648 5.7648 7.3205 7.3205 7.3289 7.3289 7.9229 7.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2174 0.1762 ( 8684 PWs) bands (ev): -3.1479 -3.1479 -3.1417 -3.1417 -3.1249 -3.1249 -3.1235 -3.1235 -3.1034 -3.1034 -3.0968 -3.0968 -3.0824 -3.0824 -3.0713 -3.0713 -3.0447 -3.0447 -3.0447 -3.0447 -3.0160 -3.0160 -3.0101 -3.0101 -1.4761 -1.4761 -1.4753 -1.4753 -1.3899 -1.3899 -1.3848 -1.3848 -1.3619 -1.3619 -1.3519 -1.3519 -1.3107 -1.3107 -1.3084 -1.3084 -1.2553 -1.2553 -1.2425 -1.2425 -1.2106 -1.2106 -1.1734 -1.1734 -1.1341 -1.1341 -1.1091 -1.1091 -1.0765 -1.0765 -1.0712 -1.0712 -1.0189 -1.0189 -0.9838 -0.9838 -0.4988 -0.4988 -0.4956 -0.4956 1.6278 1.6278 1.6409 1.6409 2.2913 2.2913 2.3050 2.3050 5.3840 5.3840 5.4003 5.4003 5.9552 5.9552 5.9760 5.9760 6.9015 6.9015 6.9157 6.9157 8.1192 8.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2174-0.6482 ( 8684 PWs) bands (ev): -3.1467 -3.1467 -3.1423 -3.1423 -3.1276 -3.1276 -3.1208 -3.1208 -3.1055 -3.1055 -3.0973 -3.0973 -3.0868 -3.0868 -3.0731 -3.0731 -3.0487 -3.0487 -3.0457 -3.0457 -3.0156 -3.0156 -3.0110 -3.0110 -1.4849 -1.4849 -1.4808 -1.4808 -1.4000 -1.4000 -1.3891 -1.3891 -1.3636 -1.3636 -1.3542 -1.3542 -1.3072 -1.3072 -1.3048 -1.3048 -1.2614 -1.2614 -1.2577 -1.2577 -1.1846 -1.1846 -1.1537 -1.1537 -1.1257 -1.1257 -1.1095 -1.1095 -1.0720 -1.0720 -1.0614 -1.0614 -0.9987 -0.9987 -0.9859 -0.9859 -0.1484 -0.1484 -0.1448 -0.1448 0.9186 0.9186 0.9326 0.9326 2.1634 2.1634 2.1716 2.1716 5.8878 5.8878 5.9064 5.9064 6.3063 6.3063 6.3264 6.3264 7.5636 7.5636 7.6390 7.6390 7.9103 7.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2174-0.3734 ( 8696 PWs) bands (ev): -3.1524 -3.1524 -3.1505 -3.1505 -3.1253 -3.1253 -3.1160 -3.1160 -3.1012 -3.1012 -3.0985 -3.0985 -3.0806 -3.0806 -3.0687 -3.0687 -3.0532 -3.0532 -3.0468 -3.0468 -3.0117 -3.0117 -3.0111 -3.0111 -1.4825 -1.4825 -1.4723 -1.4723 -1.4052 -1.4052 -1.3848 -1.3848 -1.3712 -1.3712 -1.3452 -1.3452 -1.3119 -1.3119 -1.2995 -1.2995 -1.2628 -1.2628 -1.2613 -1.2613 -1.1849 -1.1849 -1.1700 -1.1700 -1.1292 -1.1292 -1.1217 -1.1217 -1.0809 -1.0809 -1.0657 -1.0657 -1.0025 -1.0025 -0.9812 -0.9812 -0.2781 -0.2781 -0.2768 -0.2768 1.1584 1.1584 1.1736 1.1736 2.2115 2.2115 2.2205 2.2205 5.7236 5.7236 5.7671 5.7671 6.1303 6.1303 6.1963 6.1963 7.6281 7.6281 7.7543 7.7543 7.9638 7.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4348-0.1972 ( 8702 PWs) bands (ev): -3.1529 -3.1529 -3.1472 -3.1472 -3.1297 -3.1297 -3.1227 -3.1227 -3.1015 -3.1015 -3.1008 -3.1008 -3.0760 -3.0760 -3.0735 -3.0735 -3.0520 -3.0520 -3.0489 -3.0489 -3.0112 -3.0112 -3.0105 -3.0105 -1.4637 -1.4637 -1.4635 -1.4635 -1.3924 -1.3924 -1.3815 -1.3815 -1.3527 -1.3527 -1.3437 -1.3437 -1.3120 -1.3120 -1.2977 -1.2977 -1.2606 -1.2606 -1.2598 -1.2598 -1.2209 -1.2209 -1.2203 -1.2203 -1.1350 -1.1350 -1.1206 -1.1206 -1.0412 -1.0412 -1.0403 -1.0403 -1.0091 -1.0091 -0.9873 -0.9873 -0.1657 -0.1657 -0.1647 -0.1647 1.0592 1.0592 1.0648 1.0648 2.2140 2.2140 2.2183 2.2183 5.0164 5.0164 5.0198 5.0198 6.3628 6.3628 6.3666 6.3666 7.7551 7.7551 7.8221 7.8221 8.3883 8.3908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4348 0.0776 ( 8700 PWs) bands (ev): -3.1593 -3.1593 -3.1545 -3.1545 -3.1245 -3.1245 -3.1227 -3.1227 -3.0993 -3.0993 -3.0984 -3.0984 -3.0795 -3.0795 -3.0645 -3.0645 -3.0533 -3.0533 -3.0486 -3.0486 -3.0143 -3.0143 -3.0092 -3.0092 -1.4694 -1.4694 -1.4539 -1.4539 -1.3971 -1.3971 -1.3812 -1.3812 -1.3639 -1.3639 -1.3463 -1.3463 -1.3133 -1.3133 -1.2925 -1.2925 -1.2393 -1.2393 -1.2350 -1.2350 -1.2054 -1.2054 -1.1815 -1.1815 -1.1507 -1.1507 -1.1408 -1.1408 -1.0650 -1.0650 -1.0602 -1.0602 -1.0135 -1.0135 -0.9427 -0.9427 -0.1876 -0.1876 -0.1837 -0.1837 1.0582 1.0582 1.0628 1.0628 2.1852 2.1852 2.1967 2.1967 5.1895 5.1895 5.2536 5.2536 5.8209 5.8209 5.8540 5.8540 8.1578 8.1578 8.1833 8.1833 8.4613 8.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4348-0.7468 ( 8676 PWs) bands (ev): -3.1554 -3.1554 -3.1521 -3.1521 -3.1305 -3.1305 -3.1226 -3.1226 -3.1028 -3.1028 -3.1006 -3.1006 -3.0807 -3.0807 -3.0611 -3.0611 -3.0534 -3.0534 -3.0485 -3.0485 -3.0174 -3.0174 -3.0099 -3.0099 -1.4780 -1.4780 -1.4486 -1.4486 -1.4080 -1.4080 -1.3959 -1.3959 -1.3679 -1.3679 -1.3465 -1.3465 -1.3070 -1.3070 -1.2847 -1.2847 -1.2388 -1.2388 -1.2254 -1.2254 -1.1948 -1.1948 -1.1781 -1.1781 -1.1354 -1.1354 -1.1030 -1.1030 -1.0874 -1.0874 -1.0735 -1.0735 -1.0147 -1.0147 -0.9278 -0.9278 0.1156 0.1156 0.1218 0.1218 0.6306 0.6306 0.6412 0.6412 2.0596 2.0596 2.0768 2.0768 5.0768 5.0768 5.1193 5.1193 6.9667 6.9667 7.0738 7.0738 7.4527 7.4527 7.6585 7.6585 8.4200 8.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4348-0.4720 ( 8694 PWs) bands (ev): -3.1478 -3.1478 -3.1454 -3.1454 -3.1337 -3.1337 -3.1268 -3.1268 -3.1020 -3.1020 -3.1018 -3.1018 -3.0835 -3.0835 -3.0661 -3.0661 -3.0514 -3.0514 -3.0508 -3.0508 -3.0144 -3.0144 -3.0101 -3.0101 -1.4763 -1.4763 -1.4633 -1.4633 -1.3837 -1.3837 -1.3836 -1.3836 -1.3590 -1.3590 -1.3499 -1.3499 -1.3239 -1.3239 -1.3018 -1.3018 -1.2633 -1.2633 -1.2384 -1.2384 -1.2086 -1.2086 -1.1839 -1.1839 -1.1331 -1.1331 -1.1100 -1.1100 -1.0666 -1.0666 -1.0528 -1.0528 -1.0047 -1.0047 -0.9585 -0.9585 0.0821 0.0821 0.0921 0.0921 0.7589 0.7589 0.7668 0.7668 1.9301 1.9301 1.9415 1.9415 5.7181 5.7181 5.7513 5.7513 6.3182 6.3182 6.3266 6.3266 7.4068 7.4068 7.4674 7.4674 8.4370 8.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1066 ev ! total energy = -597.96598242 Ry Harris-Foulkes estimate = -597.96598242 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -201.59858465 Ry hartree contribution = 152.27688310 Ry xc contribution = -191.29391538 Ry ewald contribution = -357.35036550 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Hg.save init_run : 4.44s CPU 4.57s WALL ( 1 calls) electrons : 123.00s CPU 124.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.97s CPU 4.02s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 109.32s CPU 110.44s WALL ( 8 calls) sum_band : 12.70s CPU 13.12s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.11s CPU 0.11s WALL ( 8 calls) newd : 0.79s CPU 1.09s WALL ( 8 calls) mix_rho : 0.08s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 561 calls) cegterg : 107.27s CPU 108.35s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.81s WALL ( 264 calls) addusdens : 0.38s CPU 0.63s WALL ( 8 calls) Called by *egterg: h_psi : 69.52s CPU 70.67s WALL ( 1295 calls) s_psi : 3.29s CPU 3.18s WALL ( 1295 calls) g_psi : 0.09s CPU 0.08s WALL ( 998 calls) cdiaghg : 27.78s CPU 27.79s WALL ( 1229 calls) cegterg:over : 4.47s CPU 4.39s WALL ( 998 calls) cegterg:upda : 2.45s CPU 2.52s WALL ( 998 calls) cegterg:last : 1.30s CPU 1.32s WALL ( 330 calls) cdiaghg:chol : 1.08s CPU 1.06s WALL ( 1229 calls) cdiaghg:inve : 0.70s CPU 0.75s WALL ( 1229 calls) cdiaghg:para : 1.59s CPU 1.66s WALL ( 2458 calls) Called by h_psi: h_psi:vloc : 62.26s CPU 63.25s WALL ( 1295 calls) h_psi:vnl : 7.14s CPU 7.28s WALL ( 1295 calls) add_vuspsi : 3.63s CPU 3.79s WALL ( 1295 calls) General routines calbec : 4.55s CPU 4.47s WALL ( 1559 calls) fft : 0.36s CPU 0.35s WALL ( 242 calls) ffts : 0.01s CPU 0.02s WALL ( 64 calls) fftw : 67.21s CPU 68.25s WALL ( 367836 calls) interpolate : 0.10s CPU 0.10s WALL ( 64 calls) Parallel routines fft_scatter : 48.45s CPU 49.20s WALL ( 368142 calls) PWSCF : 2m15.87s CPU 2m20.06s WALL This run was terminated on: 23:22:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=