Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:25 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 87 67 18 5051 3396 497 Max 88 68 19 5057 3420 503 Sum 6299 4865 1361 363831 245507 36045 bravais-lattice index = 14 lattice parameter (alat) = 13.5191 a.u. unit-cell volume = 2539.2820 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 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)= 13.519100 celldm(2)= 1.044171 celldm(3)= 1.067235 celldm(4)= -0.306028 celldm(5)= -0.230729 celldm(6)= -0.016580 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.017312 1.044028 0.000000 ) a(3) = ( -0.246242 -0.330732 0.984364 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.016582 0.255725 ) b(2) = ( 0.000000 0.957829 0.321816 ) b(3) = ( 0.000000 0.000000 1.015885 ) 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 PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2539711), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5079423), wk = 0.0156250 k( 4) = ( 0.0000000 0.2394573 0.0804541), wk = 0.0312500 k( 5) = ( 0.0000000 0.2394573 0.3344252), wk = 0.0312500 k( 6) = ( 0.0000000 0.2394573 -0.4274882), wk = 0.0312500 k( 7) = ( 0.0000000 0.2394573 -0.1735171), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4789146 -0.1609081), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4789146 0.0930630), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4789146 -0.6688504), wk = 0.0156250 k( 11) = ( 0.2500000 0.0041455 0.0639312), wk = 0.0312500 k( 12) = ( 0.2500000 0.0041455 0.3179024), wk = 0.0312500 k( 13) = ( 0.2500000 0.0041455 -0.4440110), wk = 0.0312500 k( 14) = ( 0.2500000 0.0041455 -0.1900399), wk = 0.0312500 k( 15) = ( 0.2500000 0.2436028 0.1443853), wk = 0.0312500 k( 16) = ( 0.2500000 0.2436028 0.3983564), wk = 0.0312500 k( 17) = ( 0.2500000 0.2436028 -0.3635569), wk = 0.0312500 k( 18) = ( 0.2500000 0.2436028 -0.1095858), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4747690 -0.0969769), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4747690 0.1569942), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4747690 -0.6049192), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4747690 -0.3509480), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2353117 -0.0165228), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2353117 0.2374483), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2353117 -0.5244651), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2353117 -0.2704940), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0082911 -0.1278625), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0082911 0.1261086), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0082911 -0.6358047), wk = 0.0156250 k( 30) = ( -0.5000000 0.2311662 -0.0474084), wk = 0.0312500 k( 31) = ( -0.5000000 0.2311662 0.2065627), wk = 0.0312500 k( 32) = ( -0.5000000 0.2311662 -0.5553507), wk = 0.0312500 k( 33) = ( -0.5000000 0.2311662 -0.3013795), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4872056 -0.2887706), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4872056 -0.0347995), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4872056 -0.7967129), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 363831 G-vectors FFT dimensions: ( 90, 96, 96) Smooth grid: 245507 G-vectors FFT dimensions: ( 80, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 860, 100) NL pseudopotentials 2.52 Mb ( 430, 384) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5054) G-vector shells 0.04 Mb ( 5054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.25 Mb ( 860, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.17 Mb ( 384, 2, 100) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 83.84693, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 13.9 secs per-process dynamical memory: 130.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 6.3 total cpu time spent up to now is 97.7 secs total energy = -556.47768829 Ry Harris-Foulkes estimate = -556.66169320 Ry estimated scf accuracy < 0.28445110 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 130.8 secs total energy = -556.53979577 Ry Harris-Foulkes estimate = -556.54406586 Ry estimated scf accuracy < 0.00835228 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 7.4 total cpu time spent up to now is 188.8 secs total energy = -556.54493475 Ry Harris-Foulkes estimate = -556.54605805 Ry estimated scf accuracy < 0.00246209 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 6.4 total cpu time spent up to now is 235.4 secs total energy = -556.54544980 Ry Harris-Foulkes estimate = -556.54557219 Ry estimated scf accuracy < 0.00037179 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 4.0 total cpu time spent up to now is 283.6 secs total energy = -556.54557313 Ry Harris-Foulkes estimate = -556.54565759 Ry estimated scf accuracy < 0.00019962 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 317.6 secs total energy = -556.54560072 Ry Harris-Foulkes estimate = -556.54561028 Ry estimated scf accuracy < 0.00001917 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 364.7 secs total energy = -556.54560762 Ry Harris-Foulkes estimate = -556.54560882 Ry estimated scf accuracy < 0.00000269 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 403.9 secs total energy = -556.54560834 Ry Harris-Foulkes estimate = -556.54560860 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 440.4 secs total energy = -556.54560845 Ry Harris-Foulkes estimate = -556.54560851 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.7 total cpu time spent up to now is 479.3 secs total energy = -556.54560849 Ry Harris-Foulkes estimate = -556.54560849 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 4.0 total cpu time spent up to now is 577.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30679 PWs) bands (ev): -15.5040 -15.5040 -15.4392 -15.4392 -15.4348 -15.4348 -15.4266 -15.4266 -4.3392 -4.3392 -4.3340 -4.3340 -4.3125 -4.3125 -4.0993 -4.0993 -3.0720 -3.0720 -3.0094 -3.0094 -3.0013 -3.0013 -2.8819 -2.8819 -2.7883 -2.7883 -2.7047 -2.7047 -2.6414 -2.6414 -2.5829 -2.5829 -1.7600 -1.7600 -1.7212 -1.7212 -1.6958 -1.6958 -1.6911 -1.6911 -1.6392 -1.6392 -1.5966 -1.5966 -1.5823 -1.5823 -1.5564 -1.5564 -0.1291 -0.1291 -0.0402 -0.0402 -0.0259 -0.0259 0.0352 0.0352 0.0783 0.0783 0.1506 0.1506 0.1951 0.1951 0.2684 0.2684 0.4097 0.4097 0.4431 0.4431 0.5554 0.5554 0.5685 0.5685 0.6202 0.6202 2.4380 2.4380 2.5791 2.5791 3.7734 3.7734 5.8729 5.8729 6.6898 6.6898 6.9362 6.9362 7.1632 7.1632 7.3011 7.3011 7.3916 7.3916 7.5748 7.5748 8.0803 8.0803 8.4240 8.4240 8.5870 8.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2540 ( 30682 PWs) bands (ev): -15.4975 -15.4975 -15.4482 -15.4482 -15.4353 -15.4353 -15.4236 -15.4236 -4.3423 -4.3423 -4.3304 -4.3304 -4.2862 -4.2862 -4.1307 -4.1307 -3.0659 -3.0659 -2.9973 -2.9973 -2.9654 -2.9654 -2.9082 -2.9082 -2.7922 -2.7922 -2.7286 -2.7286 -2.6807 -2.6807 -2.6124 -2.6124 -1.7643 -1.7643 -1.7212 -1.7212 -1.6960 -1.6960 -1.6901 -1.6901 -1.6313 -1.6313 -1.6016 -1.6016 -1.5703 -1.5703 -1.5451 -1.5451 -0.1118 -0.1118 -0.0391 -0.0391 -0.0088 -0.0088 0.0388 0.0388 0.0790 0.0790 0.1538 0.1538 0.1992 0.1992 0.2757 0.2757 0.4073 0.4073 0.4433 0.4433 0.5572 0.5572 0.5917 0.5917 0.7062 0.7062 2.3710 2.3710 2.6083 2.6083 3.8033 3.8033 6.1319 6.1319 6.5656 6.5656 6.8421 6.8421 7.0146 7.0146 7.2278 7.2278 7.4028 7.4028 7.6265 7.6265 8.0060 8.0060 8.2979 8.2979 8.5369 8.5369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4926 0.4926 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5079 ( 30658 PWs) bands (ev): -15.4881 -15.4881 -15.4593 -15.4593 -15.4349 -15.4349 -15.4222 -15.4222 -4.3384 -4.3384 -4.3337 -4.3337 -4.2406 -4.2406 -4.1816 -4.1816 -3.0439 -3.0439 -3.0000 -3.0000 -2.9251 -2.9251 -2.9122 -2.9122 -2.8126 -2.8126 -2.7857 -2.7857 -2.6914 -2.6914 -2.6464 -2.6464 -1.7677 -1.7677 -1.7218 -1.7218 -1.6926 -1.6926 -1.6924 -1.6924 -1.6274 -1.6274 -1.5901 -1.5901 -1.5698 -1.5698 -1.5360 -1.5360 -0.1004 -0.1004 -0.0365 -0.0365 0.0046 0.0046 0.0414 0.0414 0.0794 0.0794 0.1570 0.1570 0.2041 0.2041 0.2832 0.2832 0.4029 0.4029 0.4451 0.4451 0.5535 0.5535 0.5990 0.5990 0.8348 0.8348 2.2794 2.2794 2.6523 2.6523 3.8498 3.8498 6.4206 6.4206 6.6092 6.6092 6.6745 6.6745 6.9131 6.9131 6.9880 6.9880 7.2990 7.2990 7.4726 7.4726 7.9202 7.9202 8.3996 8.3996 8.4587 8.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0379 0.0379 0.0003 0.0003 0.0000 0.0000 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 0.2395 0.0805 ( 30711 PWs) bands (ev): -15.4947 -15.4947 -15.4487 -15.4487 -15.4437 -15.4437 -15.4174 -15.4174 -4.3583 -4.3583 -4.3064 -4.3064 -4.2916 -4.2916 -4.1348 -4.1348 -3.0714 -3.0714 -2.9952 -2.9952 -2.9574 -2.9574 -2.9195 -2.9195 -2.7767 -2.7767 -2.7209 -2.7209 -2.6743 -2.6743 -2.6128 -2.6128 -1.7663 -1.7663 -1.7151 -1.7151 -1.6968 -1.6968 -1.6905 -1.6905 -1.6330 -1.6330 -1.6032 -1.6032 -1.5770 -1.5770 -1.5546 -1.5546 -0.1142 -0.1142 -0.0351 -0.0351 -0.0103 -0.0103 0.0396 0.0396 0.0786 0.0786 0.1545 0.1545 0.1846 0.1846 0.2763 0.2763 0.4132 0.4132 0.4326 0.4326 0.5547 0.5547 0.5882 0.5882 0.7114 0.7114 2.3999 2.3999 2.4931 2.4931 3.8720 3.8720 6.1278 6.1278 6.4569 6.4569 6.8954 6.8954 7.1521 7.1521 7.2812 7.2812 7.5137 7.5137 7.7424 7.7424 8.0785 8.0785 8.5418 8.5418 8.5712 8.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 0.2395 0.3344 ( 30703 PWs) bands (ev): -15.4852 -15.4852 -15.4553 -15.4553 -15.4485 -15.4485 -15.4155 -15.4155 -4.3614 -4.3614 -4.2912 -4.2912 -4.2621 -4.2621 -4.1816 -4.1816 -3.0589 -3.0589 -2.9788 -2.9788 -2.9293 -2.9293 -2.9150 -2.9150 -2.8138 -2.8138 -2.7625 -2.7625 -2.7238 -2.7238 -2.6097 -2.6097 -1.7697 -1.7697 -1.7159 -1.7159 -1.6950 -1.6950 -1.6900 -1.6900 -1.6271 -1.6271 -1.6023 -1.6023 -1.5723 -1.5723 -1.5410 -1.5410 -0.1033 -0.1033 -0.0341 -0.0341 0.0044 0.0044 0.0421 0.0421 0.0791 0.0791 0.1566 0.1566 0.1911 0.1911 0.2833 0.2833 0.4098 0.4098 0.4340 0.4340 0.5562 0.5562 0.5937 0.5937 0.8194 0.8194 2.3707 2.3707 2.4768 2.4768 3.9151 3.9151 6.2753 6.2753 6.6335 6.6335 6.7796 6.7796 7.0790 7.0790 7.2542 7.2542 7.5233 7.5233 7.7076 7.7076 7.8442 7.8442 8.1750 8.1750 8.4771 8.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 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 0.2395-0.4275 ( 30669 PWs) bands (ev): -15.4858 -15.4858 -15.4567 -15.4567 -15.4479 -15.4479 -15.4139 -15.4139 -4.3670 -4.3670 -4.2925 -4.2925 -4.2682 -4.2682 -4.1899 -4.1899 -3.0667 -3.0667 -2.9977 -2.9977 -2.9532 -2.9532 -2.9115 -2.9115 -2.8421 -2.8421 -2.7457 -2.7457 -2.6791 -2.6791 -2.6183 -2.6183 -1.7683 -1.7683 -1.7170 -1.7170 -1.6976 -1.6976 -1.6888 -1.6888 -1.6098 -1.6098 -1.5862 -1.5862 -1.5703 -1.5703 -1.5425 -1.5425 -0.0942 -0.0942 -0.0318 -0.0318 0.0090 0.0090 0.0414 0.0414 0.0802 0.0802 0.1600 0.1600 0.1903 0.1903 0.2937 0.2937 0.4034 0.4034 0.4335 0.4335 0.5576 0.5576 0.6005 0.6005 0.8697 0.8697 2.3921 2.3921 2.5632 2.5632 4.0508 4.0508 6.0091 6.0091 6.3909 6.3909 6.6000 6.6000 6.9479 6.9479 7.0389 7.0389 7.4146 7.4146 7.6150 7.6150 7.9808 7.9808 8.1925 8.1925 8.4113 8.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0719 0.0719 0.0000 0.0000 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 0.2395-0.1735 ( 30693 PWs) bands (ev): -15.4951 -15.4951 -15.4511 -15.4511 -15.4425 -15.4425 -15.4156 -15.4156 -4.3635 -4.3635 -4.3121 -4.3121 -4.2944 -4.2944 -4.1423 -4.1423 -3.0739 -3.0739 -3.0222 -3.0222 -2.9770 -2.9770 -2.9178 -2.9178 -2.7778 -2.7778 -2.7161 -2.7161 -2.6622 -2.6622 -2.6046 -2.6046 -1.7654 -1.7654 -1.7168 -1.7168 -1.6998 -1.6998 -1.6886 -1.6886 -1.6152 -1.6152 -1.5890 -1.5890 -1.5733 -1.5733 -1.5555 -1.5555 -0.1042 -0.1042 -0.0336 -0.0336 -0.0035 -0.0035 0.0393 0.0393 0.0804 0.0804 0.1576 0.1576 0.1835 0.1835 0.2858 0.2858 0.4084 0.4084 0.4317 0.4317 0.5597 0.5597 0.5954 0.5954 0.7494 0.7494 2.4390 2.4390 2.5715 2.5715 3.9902 3.9902 5.7886 5.7886 6.3679 6.3679 6.7340 6.7340 6.9002 6.9002 7.2345 7.2345 7.4872 7.4872 7.8367 7.8367 8.0827 8.0827 8.3550 8.3550 8.6111 8.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4789-0.1609 ( 30712 PWs) bands (ev): -15.4741 -15.4741 -15.4699 -15.4699 -15.4482 -15.4482 -15.4124 -15.4124 -4.3676 -4.3676 -4.2948 -4.2948 -4.2217 -4.2217 -4.2131 -4.2131 -3.0577 -3.0577 -3.0063 -3.0063 -2.9312 -2.9312 -2.8772 -2.8772 -2.8122 -2.8122 -2.7481 -2.7481 -2.7241 -2.7241 -2.6148 -2.6148 -1.7713 -1.7713 -1.7074 -1.7074 -1.6959 -1.6959 -1.6935 -1.6935 -1.6272 -1.6272 -1.5989 -1.5989 -1.5868 -1.5868 -1.5496 -1.5496 -0.1056 -0.1056 -0.0296 -0.0296 0.0020 0.0020 0.0438 0.0438 0.0779 0.0779 0.1517 0.1517 0.1841 0.1841 0.2811 0.2811 0.4094 0.4094 0.4311 0.4311 0.5506 0.5506 0.5887 0.5887 0.8473 0.8473 2.2542 2.2542 2.5093 2.5093 3.9792 3.9792 6.2747 6.2747 6.6384 6.6384 6.7205 6.7205 7.0387 7.0387 7.2507 7.2507 7.5757 7.5757 7.7146 7.7146 8.0979 8.0979 8.3265 8.3265 8.6238 8.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4789 0.0931 ( 30696 PWs) bands (ev): -15.4770 -15.4770 -15.4682 -15.4682 -15.4477 -15.4477 -15.4113 -15.4113 -4.3721 -4.3721 -4.2899 -4.2899 -4.2543 -4.2543 -4.2026 -4.2026 -3.0685 -3.0685 -3.0052 -3.0052 -2.9473 -2.9473 -2.9142 -2.9142 -2.8303 -2.8303 -2.7289 -2.7289 -2.6881 -2.6881 -2.6093 -2.6093 -1.7707 -1.7707 -1.7099 -1.7099 -1.6977 -1.6977 -1.6902 -1.6902 -1.6111 -1.6111 -1.5902 -1.5902 -1.5747 -1.5747 -1.5528 -1.5528 -0.0967 -0.0967 -0.0288 -0.0288 0.0089 0.0089 0.0431 0.0431 0.0799 0.0799 0.1559 0.1559 0.1823 0.1823 0.2910 0.2910 0.4065 0.4065 0.4278 0.4278 0.5564 0.5564 0.5950 0.5950 0.8795 0.8795 2.3399 2.3399 2.5287 2.5287 4.1166 4.1166 5.9705 5.9705 6.3339 6.3339 6.6980 6.6980 7.0026 7.0026 7.2024 7.2024 7.5575 7.5575 7.7361 7.7361 7.9415 7.9415 8.2061 8.2061 8.4503 8.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4789-0.6689 ( 30672 PWs) bands (ev): -15.4771 -15.4771 -15.4704 -15.4704 -15.4459 -15.4459 -15.4105 -15.4105 -4.3740 -4.3740 -4.3054 -4.3054 -4.2462 -4.2462 -4.2151 -4.2151 -3.0671 -3.0671 -3.0314 -3.0314 -2.9371 -2.9371 -2.9281 -2.9281 -2.8775 -2.8775 -2.7115 -2.7115 -2.6551 -2.6551 -2.6041 -2.6041 -1.7698 -1.7698 -1.7119 -1.7119 -1.6945 -1.6945 -1.6903 -1.6903 -1.5923 -1.5923 -1.5775 -1.5775 -1.5672 -1.5672 -1.5610 -1.5610 -0.0879 -0.0879 -0.0274 -0.0274 0.0153 0.0153 0.0420 0.0420 0.0820 0.0820 0.1595 0.1595 0.1807 0.1807 0.3024 0.3024 0.4014 0.4014 0.4257 0.4257 0.5600 0.5600 0.6010 0.6010 0.9201 0.9201 2.3738 2.3738 2.6034 2.6034 4.2795 4.2795 5.7322 5.7322 6.1860 6.1860 6.7319 6.7319 6.7539 6.7539 7.1453 7.1453 7.2522 7.2522 7.3169 7.3169 8.0132 8.0132 8.2495 8.2495 8.8051 8.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0041 0.0639 ( 30683 PWs) bands (ev): -15.4945 -15.4945 -15.4483 -15.4483 -15.4374 -15.4374 -15.4243 -15.4243 -4.3483 -4.3483 -4.3229 -4.3229 -4.2928 -4.2928 -4.1364 -4.1364 -3.0783 -3.0783 -3.0343 -3.0343 -2.9779 -2.9779 -2.8599 -2.8599 -2.7558 -2.7558 -2.7191 -2.7191 -2.6700 -2.6700 -2.6033 -2.6033 -1.7626 -1.7626 -1.7213 -1.7213 -1.6946 -1.6946 -1.6909 -1.6909 -1.6414 -1.6414 -1.6189 -1.6189 -1.5766 -1.5766 -1.5506 -1.5506 -0.1140 -0.1140 -0.0412 -0.0412 -0.0131 -0.0131 0.0358 0.0358 0.0783 0.0783 0.1540 0.1540 0.1925 0.1925 0.2635 0.2635 0.4117 0.4117 0.4409 0.4409 0.5559 0.5559 0.5894 0.5894 0.7157 0.7157 2.4018 2.4018 2.5928 2.5928 3.7157 3.7157 5.9677 5.9677 6.5021 6.5021 6.8998 6.8998 7.2471 7.2471 7.3719 7.3719 7.4917 7.4917 7.7598 7.7598 8.1563 8.1563 8.4174 8.4174 8.6362 8.6362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 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 0.0041 0.3179 ( 30667 PWs) bands (ev): -15.4852 -15.4852 -15.4566 -15.4566 -15.4410 -15.4410 -15.4217 -15.4217 -4.3510 -4.3510 -4.3123 -4.3123 -4.2679 -4.2679 -4.1751 -4.1751 -3.0678 -3.0678 -3.0234 -3.0234 -2.9547 -2.9547 -2.8803 -2.8803 -2.7741 -2.7741 -2.7407 -2.7407 -2.6771 -2.6771 -2.6403 -2.6403 -1.7665 -1.7665 -1.7213 -1.7213 -1.6945 -1.6945 -1.6896 -1.6896 -1.6362 -1.6362 -1.6157 -1.6157 -1.5650 -1.5650 -1.5453 -1.5453 -0.1045 -0.1045 -0.0396 -0.0396 0.0007 0.0007 0.0400 0.0400 0.0789 0.0789 0.1564 0.1564 0.1964 0.1964 0.2706 0.2706 0.4098 0.4098 0.4406 0.4406 0.5564 0.5564 0.5954 0.5954 0.8182 0.8182 2.3306 2.3306 2.6326 2.6326 3.7443 3.7443 6.2342 6.2342 6.5760 6.5760 6.7217 6.7217 7.1154 7.1154 7.2537 7.2537 7.4290 7.4290 7.5863 7.5863 8.1465 8.1465 8.3850 8.3850 8.5779 8.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3117 0.3117 0.0000 0.0000 0.0000 0.0000 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 0.0041-0.4440 ( 30657 PWs) bands (ev): -15.4825 -15.4825 -15.4551 -15.4551 -15.4410 -15.4410 -15.4257 -15.4257 -4.3390 -4.3390 -4.3153 -4.3153 -4.2619 -4.2619 -4.1973 -4.1973 -3.0573 -3.0573 -3.0124 -3.0124 -2.9527 -2.9527 -2.8679 -2.8679 -2.8147 -2.8147 -2.7658 -2.7658 -2.7080 -2.7080 -2.6334 -2.6334 -1.7678 -1.7678 -1.7195 -1.7195 -1.6938 -1.6938 -1.6886 -1.6886 -1.6314 -1.6314 -1.6077 -1.6077 -1.5586 -1.5586 -1.5390 -1.5390 -0.0999 -0.0999 -0.0339 -0.0339 0.0043 0.0043 0.0418 0.0418 0.0801 0.0801 0.1594 0.1594 0.2011 0.2011 0.2786 0.2786 0.4058 0.4058 0.4425 0.4425 0.5557 0.5557 0.5928 0.5928 0.8855 0.8855 2.3764 2.3764 2.6721 2.6721 3.8433 3.8433 6.0733 6.0733 6.3896 6.3896 6.6525 6.6525 7.0114 7.0114 7.1009 7.1009 7.3519 7.3519 7.7988 7.7988 8.0572 8.0572 8.4445 8.4445 8.5650 8.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 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 0.0041-0.1900 ( 30684 PWs) bands (ev): -15.4926 -15.4926 -15.4438 -15.4438 -15.4369 -15.4369 -15.4311 -15.4311 -4.3287 -4.3287 -4.3239 -4.3239 -4.3049 -4.3049 -4.1499 -4.1499 -3.0707 -3.0707 -3.0303 -3.0303 -2.9660 -2.9660 -2.8669 -2.8669 -2.7708 -2.7708 -2.7443 -2.7443 -2.6982 -2.6982 -2.6064 -2.6064 -1.7643 -1.7643 -1.7195 -1.7195 -1.6954 -1.6954 -1.6887 -1.6887 -1.6345 -1.6345 -1.6178 -1.6178 -1.5645 -1.5645 -1.5442 -1.5442 -0.1084 -0.1084 -0.0369 -0.0369 -0.0059 -0.0059 0.0383 0.0383 0.0797 0.0797 0.1566 0.1566 0.1961 0.1961 0.2718 0.2718 0.4092 0.4092 0.4421 0.4421 0.5579 0.5579 0.5876 0.5876 0.7717 0.7717 2.4643 2.4643 2.6230 2.6230 3.8029 3.8029 5.7552 5.7552 6.5129 6.5129 6.8118 6.8118 7.0134 7.0134 7.2913 7.2913 7.4348 7.4348 7.9064 7.9064 8.1938 8.1938 8.4846 8.4846 8.6749 8.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.0000 0.0000 0.0000 0.0000 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 0.2436 0.1444 ( 30663 PWs) bands (ev): -15.4857 -15.4857 -15.4531 -15.4531 -15.4435 -15.4435 -15.4223 -15.4223 -4.3447 -4.3447 -4.3086 -4.3086 -4.2827 -4.2827 -4.1719 -4.1719 -3.0514 -3.0514 -3.0272 -3.0272 -2.9527 -2.9527 -2.8662 -2.8662 -2.8308 -2.8308 -2.7053 -2.7053 -2.6743 -2.6743 -2.6306 -2.6306 -1.7661 -1.7661 -1.7172 -1.7172 -1.6969 -1.6969 -1.6878 -1.6878 -1.6373 -1.6373 -1.6200 -1.6200 -1.5668 -1.5668 -1.5573 -1.5573 -0.1070 -0.1070 -0.0373 -0.0373 -0.0013 -0.0013 0.0391 0.0391 0.0788 0.0788 0.1576 0.1576 0.1815 0.1815 0.2719 0.2719 0.4154 0.4154 0.4288 0.4288 0.5579 0.5579 0.5923 0.5923 0.8160 0.8160 2.3940 2.3940 2.5203 2.5203 3.8273 3.8273 5.9141 5.9141 6.5032 6.5032 6.9406 6.9406 7.1019 7.1019 7.3918 7.3918 7.5364 7.5364 7.8881 7.8881 8.2131 8.2131 8.4630 8.4630 8.6230 8.6230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 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 0.2436 0.3984 ( 30677 PWs) bands (ev): -15.4773 -15.4773 -15.4558 -15.4558 -15.4473 -15.4473 -15.4239 -15.4239 -4.3390 -4.3390 -4.3025 -4.3025 -4.2585 -4.2585 -4.2131 -4.2131 -3.0468 -3.0468 -3.0017 -3.0017 -2.9481 -2.9481 -2.8633 -2.8633 -2.8192 -2.8192 -2.7752 -2.7752 -2.6858 -2.6858 -2.6561 -2.6561 -1.7686 -1.7686 -1.7175 -1.7175 -1.6979 -1.6979 -1.6880 -1.6880 -1.6266 -1.6266 -1.6137 -1.6137 -1.5643 -1.5643 -1.5456 -1.5456 -0.0992 -0.0992 -0.0362 -0.0362 0.0061 0.0061 0.0398 0.0398 0.0782 0.0782 0.1589 0.1589 0.1858 0.1858 0.2797 0.2797 0.4083 0.4083 0.4293 0.4293 0.5570 0.5570 0.5964 0.5964 0.8905 0.8905 2.3988 2.3988 2.5333 2.5333 3.9111 3.9111 6.2920 6.2920 6.5706 6.5706 6.8643 6.8643 6.9848 6.9848 7.2524 7.2524 7.3151 7.3151 7.7385 7.7385 8.0957 8.0957 8.1594 8.1594 8.3289 8.3289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4023 0.4023 0.0000 0.0000 0.0000 0.0000 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 0.2436-0.3636 ( 30671 PWs) bands (ev): -15.4842 -15.4842 -15.4505 -15.4505 -15.4449 -15.4449 -15.4244 -15.4244 -4.3440 -4.3440 -4.3068 -4.3068 -4.2893 -4.2893 -4.1986 -4.1986 -3.0713 -3.0713 -3.0111 -3.0111 -2.9516 -2.9516 -2.8946 -2.8946 -2.8384 -2.8384 -2.7575 -2.7575 -2.6634 -2.6634 -2.6191 -2.6191 -1.7663 -1.7663 -1.7169 -1.7169 -1.6983 -1.6983 -1.6852 -1.6852 -1.6127 -1.6127 -1.5966 -1.5966 -1.5659 -1.5659 -1.5451 -1.5451 -0.0936 -0.0936 -0.0309 -0.0309 0.0090 0.0090 0.0397 0.0397 0.0810 0.0810 0.1612 0.1612 0.1874 0.1874 0.2890 0.2890 0.4050 0.4050 0.4298 0.4298 0.5606 0.5606 0.5957 0.5957 0.9081 0.9081 2.4961 2.4961 2.6237 2.6237 4.0375 4.0375 5.6957 5.6957 6.2409 6.2409 6.7586 6.7586 6.8285 6.8285 7.1579 7.1579 7.4279 7.4279 7.6638 7.6638 8.1488 8.1488 8.2999 8.2999 8.5684 8.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2436-0.1096 ( 30640 PWs) bands (ev): -15.4903 -15.4903 -15.4518 -15.4518 -15.4391 -15.4391 -15.4230 -15.4230 -4.3476 -4.3476 -4.3212 -4.3212 -4.2972 -4.2972 -4.1674 -4.1674 -3.0682 -3.0682 -3.0437 -3.0437 -2.9711 -2.9711 -2.8680 -2.8680 -2.8390 -2.8390 -2.7220 -2.7220 -2.6457 -2.6457 -2.5915 -2.5915 -1.7644 -1.7644 -1.7166 -1.7166 -1.6985 -1.6985 -1.6847 -1.6847 -1.6251 -1.6251 -1.6029 -1.6029 -1.5664 -1.5664 -1.5560 -1.5560 -0.1014 -0.1014 -0.0327 -0.0327 0.0026 0.0026 0.0397 0.0397 0.0815 0.0815 0.1600 0.1600 0.1823 0.1823 0.2807 0.2807 0.4130 0.4130 0.4293 0.4293 0.5635 0.5635 0.5920 0.5920 0.8272 0.8272 2.5064 2.5064 2.6074 2.6074 3.9375 3.9375 5.4182 5.4182 6.1979 6.1979 6.8144 6.8144 7.0037 7.0037 7.2945 7.2945 7.6888 7.6888 7.9227 7.9227 8.2337 8.2337 8.5761 8.5761 8.6727 8.6727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4748-0.0970 ( 30687 PWs) bands (ev): -15.4682 -15.4682 -15.4656 -15.4656 -15.4495 -15.4495 -15.4211 -15.4211 -4.3478 -4.3478 -4.2915 -4.2915 -4.2452 -4.2452 -4.2294 -4.2294 -3.0495 -3.0495 -2.9894 -2.9894 -2.9449 -2.9449 -2.8847 -2.8847 -2.8007 -2.8007 -2.7801 -2.7801 -2.6967 -2.6967 -2.6319 -2.6319 -1.7697 -1.7697 -1.7110 -1.7110 -1.6990 -1.6990 -1.6887 -1.6887 -1.6331 -1.6331 -1.6103 -1.6103 -1.5686 -1.5686 -1.5570 -1.5570 -0.1021 -0.1021 -0.0320 -0.0320 0.0045 0.0045 0.0416 0.0416 0.0780 0.0780 0.1554 0.1554 0.1793 0.1793 0.2773 0.2773 0.4083 0.4083 0.4270 0.4270 0.5554 0.5554 0.5914 0.5914 0.9064 0.9064 2.3319 2.3319 2.5233 2.5233 3.9980 3.9980 6.1311 6.1311 6.5610 6.5610 6.7773 6.7773 6.9131 6.9131 7.2947 7.2947 7.6404 7.6404 7.9145 7.9145 7.9760 7.9760 8.1365 8.1365 8.6185 8.6186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5768 0.5768 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4748 0.1570 ( 30688 PWs) bands (ev): -15.4718 -15.4718 -15.4656 -15.4656 -15.4459 -15.4459 -15.4208 -15.4208 -4.3504 -4.3504 -4.2990 -4.2990 -4.2599 -4.2599 -4.2282 -4.2282 -3.0629 -3.0629 -3.0017 -3.0017 -2.9481 -2.9481 -2.8904 -2.8904 -2.8619 -2.8619 -2.7256 -2.7256 -2.6823 -2.6823 -2.6197 -2.6197 -1.7693 -1.7693 -1.7132 -1.7132 -1.7002 -1.7002 -1.6868 -1.6868 -1.6122 -1.6122 -1.5965 -1.5965 -1.5660 -1.5660 -1.5583 -1.5583 -0.0933 -0.0933 -0.0311 -0.0311 0.0106 0.0106 0.0411 0.0411 0.0794 0.0794 0.1593 0.1593 0.1767 0.1767 0.2875 0.2875 0.4050 0.4050 0.4236 0.4236 0.5597 0.5597 0.5975 0.5975 0.9297 0.9297 2.4039 2.4039 2.5560 2.5560 4.1249 4.1249 6.1032 6.1032 6.1978 6.1978 6.6440 6.6440 6.9650 6.9650 7.3396 7.3396 7.4394 7.4394 7.7261 7.7261 7.8713 7.8713 8.1986 8.1986 8.3241 8.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 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 = 0.2500-0.4748-0.6049 ( 30659 PWs) bands (ev): -15.4751 -15.4751 -15.4654 -15.4654 -15.4459 -15.4459 -15.4173 -15.4173 -4.3600 -4.3600 -4.3050 -4.3050 -4.2673 -4.2673 -4.2328 -4.2328 -3.0639 -3.0639 -3.0259 -3.0259 -2.9637 -2.9637 -2.9278 -2.9278 -2.8727 -2.8727 -2.6995 -2.6995 -2.6388 -2.6388 -2.6062 -2.6062 -1.7682 -1.7682 -1.7118 -1.7118 -1.6963 -1.6963 -1.6835 -1.6835 -1.6057 -1.6057 -1.5809 -1.5809 -1.5683 -1.5683 -1.5578 -1.5578 -0.0880 -0.0880 -0.0264 -0.0264 0.0189 0.0189 0.0436 0.0436 0.0828 0.0828 0.1611 0.1611 0.1808 0.1808 0.2963 0.2963 0.4052 0.4052 0.4239 0.4239 0.5638 0.5638 0.5976 0.5976 0.9713 0.9713 2.5009 2.5009 2.5815 2.5815 4.2054 4.2054 5.7507 5.7507 5.8377 5.8377 6.4511 6.4511 6.8374 6.8374 7.2745 7.2745 7.4883 7.4883 7.7965 7.7965 7.9713 7.9713 8.3044 8.3044 8.8446 8.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 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 = 0.2500-0.4748-0.3509 ( 30698 PWs) bands (ev): -15.4740 -15.4740 -15.4619 -15.4619 -15.4507 -15.4507 -15.4174 -15.4174 -4.3585 -4.3585 -4.2893 -4.2893 -4.2690 -4.2690 -4.2248 -4.2248 -3.0548 -3.0548 -3.0143 -3.0143 -2.9607 -2.9607 -2.9045 -2.9045 -2.8617 -2.8617 -2.7134 -2.7134 -2.6513 -2.6513 -2.6235 -2.6235 -1.7693 -1.7693 -1.7110 -1.7110 -1.6970 -1.6970 -1.6844 -1.6844 -1.6227 -1.6227 -1.5995 -1.5995 -1.5702 -1.5702 -1.5521 -1.5521 -0.0964 -0.0964 -0.0280 -0.0280 0.0132 0.0132 0.0448 0.0448 0.0809 0.0809 0.1582 0.1582 0.1827 0.1827 0.2857 0.2857 0.4101 0.4101 0.4265 0.4265 0.5600 0.5600 0.5918 0.5918 0.9423 0.9423 2.4027 2.4027 2.5829 2.5829 4.0452 4.0452 5.7229 5.7229 6.1268 6.1268 6.6084 6.6084 6.9241 6.9241 7.3146 7.3146 7.7193 7.7193 7.9437 7.9437 8.2101 8.2101 8.4305 8.4305 8.5813 8.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0401 0.0401 0.0000 0.0000 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 = 0.2500-0.2353-0.0165 ( 30695 PWs) bands (ev): -15.4868 -15.4868 -15.4525 -15.4525 -15.4414 -15.4414 -15.4238 -15.4238 -4.3446 -4.3446 -4.3078 -4.3078 -4.2917 -4.2917 -4.1623 -4.1623 -3.0678 -3.0678 -3.0144 -3.0144 -2.9736 -2.9736 -2.8626 -2.8626 -2.7819 -2.7819 -2.7146 -2.7146 -2.6912 -2.6912 -2.6332 -2.6332 -1.7669 -1.7669 -1.7155 -1.7155 -1.6994 -1.6994 -1.6903 -1.6903 -1.6353 -1.6353 -1.6137 -1.6137 -1.5695 -1.5695 -1.5544 -1.5544 -0.1080 -0.1080 -0.0362 -0.0362 -0.0041 -0.0041 0.0390 0.0390 0.0777 0.0777 0.1581 0.1581 0.1809 0.1809 0.2724 0.2724 0.4125 0.4125 0.4301 0.4301 0.5560 0.5560 0.5912 0.5912 0.7896 0.7896 2.4169 2.4169 2.5187 2.5187 3.8664 3.8664 6.2841 6.2841 6.4465 6.4465 6.7703 6.7703 7.0553 7.0553 7.2973 7.2973 7.6615 7.6615 7.7451 7.7451 8.0616 8.0616 8.2394 8.2394 8.6918 8.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2353 0.2374 ( 30679 PWs) bands (ev): -15.4845 -15.4845 -15.4553 -15.4553 -15.4469 -15.4469 -15.4175 -15.4175 -4.3613 -4.3613 -4.3012 -4.3012 -4.2844 -4.2844 -4.1839 -4.1839 -3.0796 -3.0796 -3.0196 -3.0196 -2.9826 -2.9826 -2.8802 -2.8802 -2.8171 -2.8171 -2.6997 -2.6997 -2.6768 -2.6768 -2.5988 -2.5988 -1.7671 -1.7671 -1.7168 -1.7168 -1.7002 -1.7002 -1.6877 -1.6877 -1.6170 -1.6170 -1.6051 -1.6051 -1.5686 -1.5686 -1.5520 -1.5520 -0.0986 -0.0986 -0.0344 -0.0344 0.0054 0.0054 0.0413 0.0413 0.0798 0.0798 0.1604 0.1604 0.1818 0.1818 0.2810 0.2810 0.4113 0.4113 0.4294 0.4294 0.5611 0.5611 0.5976 0.5976 0.8441 0.8441 2.4325 2.4325 2.5610 2.5610 3.9346 3.9346 5.9377 5.9377 6.2504 6.2504 6.7279 6.7279 7.0358 7.0358 7.3783 7.3783 7.5585 7.5585 7.7631 7.7631 8.0144 8.0144 8.2724 8.2724 8.5921 8.5921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2353-0.5245 ( 30683 PWs) bands (ev): -15.4758 -15.4758 -15.4579 -15.4579 -15.4537 -15.4537 -15.4166 -15.4166 -4.3622 -4.3622 -4.2864 -4.2864 -4.2635 -4.2635 -4.2281 -4.2281 -3.0692 -3.0692 -3.0057 -3.0057 -2.9715 -2.9715 -2.8947 -2.8947 -2.8596 -2.8596 -2.7169 -2.7169 -2.6607 -2.6607 -2.6254 -2.6254 -1.7696 -1.7696 -1.7148 -1.7148 -1.6966 -1.6966 -1.6847 -1.6847 -1.6219 -1.6219 -1.6006 -1.6006 -1.5561 -1.5561 -1.5466 -1.5466 -0.0945 -0.0945 -0.0293 -0.0293 0.0128 0.0128 0.0452 0.0452 0.0812 0.0812 0.1630 0.1630 0.1901 0.1901 0.2874 0.2874 0.4099 0.4099 0.4317 0.4317 0.5602 0.5602 0.5951 0.5951 0.9384 0.9384 2.4365 2.4365 2.5939 2.5939 3.9679 3.9679 5.8547 5.8547 6.2114 6.2114 6.5212 6.5212 6.9640 6.9640 7.3000 7.3000 7.5365 7.5365 7.7131 7.7131 8.0036 8.0036 8.2825 8.2825 8.6325 8.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9621 0.9621 0.0000 0.0000 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 = 0.2500-0.2353-0.2705 ( 30704 PWs) bands (ev): -15.4798 -15.4798 -15.4545 -15.4545 -15.4479 -15.4479 -15.4220 -15.4220 -4.3465 -4.3465 -4.2909 -4.2909 -4.2859 -4.2859 -4.1922 -4.1922 -3.0552 -3.0552 -3.0079 -3.0079 -2.9649 -2.9649 -2.8648 -2.8648 -2.8187 -2.8187 -2.7453 -2.7453 -2.6954 -2.6954 -2.6372 -2.6372 -1.7700 -1.7700 -1.7141 -1.7141 -1.6963 -1.6963 -1.6865 -1.6865 -1.6310 -1.6310 -1.6198 -1.6198 -1.5556 -1.5556 -1.5474 -1.5474 -0.1028 -0.1028 -0.0323 -0.0323 0.0054 0.0054 0.0437 0.0437 0.0794 0.0794 0.1603 0.1603 0.1889 0.1889 0.2786 0.2786 0.4138 0.4138 0.4309 0.4309 0.5576 0.5576 0.5879 0.5879 0.8725 0.8725 2.4325 2.4325 2.5475 2.5475 3.8900 3.8900 6.0824 6.0824 6.4470 6.4470 6.6314 6.6314 7.0469 7.0469 7.1920 7.1920 7.6224 7.6224 7.7160 7.7160 8.1819 8.1819 8.4913 8.4913 8.6348 8.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0076 0.0076 0.0000 0.0000 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 =-0.5000-0.0083-0.1279 ( 30674 PWs) bands (ev): -15.4741 -15.4741 -15.4685 -15.4685 -15.4391 -15.4391 -15.4226 -15.4226 -4.3561 -4.3561 -4.3185 -4.3185 -4.2314 -4.2314 -4.2098 -4.2098 -3.0892 -3.0892 -3.0499 -3.0499 -2.9006 -2.9006 -2.8781 -2.8781 -2.7924 -2.7924 -2.7258 -2.7258 -2.6668 -2.6668 -2.6092 -2.6092 -1.7638 -1.7638 -1.7223 -1.7223 -1.6935 -1.6935 -1.6908 -1.6908 -1.6425 -1.6425 -1.6286 -1.6286 -1.5877 -1.5877 -1.5420 -1.5420 -0.1079 -0.1079 -0.0423 -0.0423 -0.0002 -0.0002 0.0360 0.0360 0.0789 0.0789 0.1547 0.1547 0.1919 0.1919 0.2584 0.2584 0.4134 0.4134 0.4394 0.4394 0.5538 0.5538 0.5929 0.5929 0.8473 0.8473 2.3593 2.3593 2.6044 2.6044 3.6629 3.6629 6.3002 6.3002 6.3020 6.3020 6.6908 6.6908 7.3075 7.3075 7.4343 7.4343 7.4852 7.4852 7.8860 7.8860 8.1043 8.1043 8.1726 8.1726 8.6704 8.6704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0083 0.1261 ( 30693 PWs) bands (ev): -15.4742 -15.4742 -15.4628 -15.4628 -15.4404 -15.4404 -15.4269 -15.4269 -4.3455 -4.3455 -4.3102 -4.3102 -4.2550 -4.2550 -4.2137 -4.2137 -3.0793 -3.0793 -3.0356 -3.0356 -2.9330 -2.9330 -2.8831 -2.8831 -2.7913 -2.7913 -2.7281 -2.7281 -2.6777 -2.6777 -2.6315 -2.6315 -1.7659 -1.7659 -1.7193 -1.7193 -1.6939 -1.6939 -1.6882 -1.6882 -1.6373 -1.6373 -1.6255 -1.6255 -1.5759 -1.5759 -1.5374 -1.5374 -0.1035 -0.1035 -0.0374 -0.0374 0.0039 0.0039 0.0391 0.0391 0.0796 0.0796 0.1576 0.1576 0.1947 0.1947 0.2666 0.2666 0.4111 0.4111 0.4404 0.4404 0.5559 0.5559 0.5896 0.5896 0.8924 0.8924 2.4234 2.4234 2.6357 2.6357 3.7464 3.7464 5.9304 5.9304 6.5495 6.5495 6.6167 6.6167 6.9537 6.9537 7.3771 7.3771 7.5579 7.5579 7.8714 7.8714 8.2841 8.2841 8.3374 8.3374 8.5812 8.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7605 0.7605 0.0222 0.0222 0.0000 0.0000 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 =-0.5000-0.0083-0.6358 ( 30690 PWs) bands (ev): -15.4729 -15.4729 -15.4584 -15.4584 -15.4373 -15.4373 -15.4356 -15.4356 -4.3198 -4.3198 -4.3179 -4.3179 -4.2676 -4.2676 -4.2276 -4.2276 -3.0462 -3.0462 -3.0438 -3.0438 -2.9489 -2.9489 -2.8995 -2.8995 -2.7929 -2.7929 -2.7362 -2.7362 -2.7009 -2.7009 -2.6383 -2.6383 -1.7676 -1.7676 -1.7165 -1.7165 -1.6908 -1.6908 -1.6878 -1.6878 -1.6344 -1.6344 -1.6160 -1.6160 -1.5692 -1.5692 -1.5334 -1.5334 -0.0990 -0.0990 -0.0318 -0.0318 0.0067 0.0067 0.0410 0.0410 0.0813 0.0813 0.1598 0.1598 0.1997 0.1997 0.2736 0.2736 0.4079 0.4079 0.4421 0.4421 0.5559 0.5559 0.5861 0.5861 0.9438 0.9438 2.4620 2.4620 2.6919 2.6919 3.8353 3.8353 6.0380 6.0380 6.1740 6.1740 6.5076 6.5076 6.8207 6.8207 7.2214 7.2214 7.6023 7.6023 7.8851 7.8851 8.4722 8.4722 8.4953 8.4953 8.7575 8.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0000 0.0000 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 0.2312-0.0474 ( 30699 PWs) bands (ev): -15.4686 -15.4686 -15.4658 -15.4658 -15.4407 -15.4407 -15.4292 -15.4292 -4.3350 -4.3350 -4.3116 -4.3116 -4.2494 -4.2494 -4.2273 -4.2273 -3.0650 -3.0650 -3.0244 -3.0244 -2.9355 -2.9355 -2.8762 -2.8762 -2.7848 -2.7848 -2.7375 -2.7375 -2.6882 -2.6882 -2.6372 -2.6372 -1.7663 -1.7663 -1.7178 -1.7178 -1.7004 -1.7004 -1.6870 -1.6870 -1.6398 -1.6398 -1.6189 -1.6189 -1.5779 -1.5779 -1.5482 -1.5482 -0.1032 -0.1032 -0.0384 -0.0384 0.0047 0.0047 0.0378 0.0378 0.0780 0.0780 0.1590 0.1590 0.1796 0.1796 0.2680 0.2680 0.4133 0.4133 0.4274 0.4274 0.5566 0.5566 0.5939 0.5939 0.9044 0.9044 2.4339 2.4339 2.5190 2.5190 3.8201 3.8201 6.1853 6.1853 6.5448 6.5448 6.6718 6.6718 7.0033 7.0033 7.2645 7.2645 7.6332 7.6332 7.8155 7.8155 8.1438 8.1438 8.3224 8.3224 8.5770 8.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8171 0.8171 0.0004 0.0004 0.0000 0.0000 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 0.2312 0.2066 ( 30700 PWs) bands (ev): -15.4693 -15.4693 -15.4580 -15.4580 -15.4394 -15.4394 -15.4375 -15.4375 -4.3181 -4.3181 -4.3100 -4.3100 -4.2683 -4.2683 -4.2359 -4.2359 -3.0557 -3.0557 -3.0196 -3.0196 -2.9282 -2.9282 -2.8817 -2.8817 -2.8004 -2.8004 -2.7596 -2.7596 -2.6966 -2.6966 -2.6524 -2.6524 -1.7683 -1.7683 -1.7153 -1.7153 -1.6982 -1.6982 -1.6848 -1.6848 -1.6331 -1.6331 -1.6188 -1.6188 -1.5672 -1.5672 -1.5428 -1.5428 -0.0986 -0.0986 -0.0343 -0.0343 0.0088 0.0088 0.0398 0.0398 0.0787 0.0787 0.1605 0.1605 0.1852 0.1852 0.2750 0.2750 0.4108 0.4108 0.4281 0.4281 0.5571 0.5571 0.5902 0.5902 0.9477 0.9477 2.4753 2.4753 2.5796 2.5796 3.9004 3.9004 6.1148 6.1148 6.3419 6.3419 6.6899 6.6899 6.9686 6.9686 7.1843 7.1843 7.5331 7.5331 7.8569 7.8569 8.2814 8.2814 8.3699 8.3699 8.6402 8.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2312-0.5554 ( 30668 PWs) bands (ev): -15.4729 -15.4729 -15.4594 -15.4594 -15.4412 -15.4412 -15.4304 -15.4304 -4.3358 -4.3358 -4.3046 -4.3046 -4.2818 -4.2818 -4.2388 -4.2388 -3.0710 -3.0710 -3.0126 -3.0126 -2.9742 -2.9742 -2.9067 -2.9067 -2.8188 -2.8188 -2.7507 -2.7507 -2.6525 -2.6525 -2.6096 -2.6096 -1.7671 -1.7671 -1.7128 -1.7128 -1.6963 -1.6963 -1.6815 -1.6815 -1.6262 -1.6262 -1.6046 -1.6046 -1.5661 -1.5661 -1.5434 -1.5434 -0.0942 -0.0942 -0.0286 -0.0286 0.0146 0.0146 0.0429 0.0429 0.0825 0.0825 0.1621 0.1621 0.1891 0.1891 0.2825 0.2825 0.4112 0.4112 0.4293 0.4293 0.5618 0.5618 0.5898 0.5898 0.9833 0.9833 2.5021 2.5021 2.6926 2.6926 3.9515 3.9515 5.5646 5.5646 6.1462 6.1462 6.5264 6.5264 6.9844 6.9844 7.2536 7.2536 7.6127 7.6127 7.7611 7.7611 8.1959 8.1959 8.5690 8.5690 8.7965 8.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9452 0.9452 0.0000 0.0000 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 0.2312-0.3014 ( 30691 PWs) bands (ev): -15.4732 -15.4732 -15.4657 -15.4657 -15.4395 -15.4395 -15.4256 -15.4256 -4.3460 -4.3460 -4.3163 -4.3163 -4.2615 -4.2615 -4.2282 -4.2282 -3.0773 -3.0773 -3.0360 -3.0360 -2.9493 -2.9493 -2.9108 -2.9108 -2.8075 -2.8075 -2.7342 -2.7342 -2.6384 -2.6384 -2.5977 -2.5977 -1.7656 -1.7656 -1.7161 -1.7161 -1.6984 -1.6984 -1.6846 -1.6846 -1.6280 -1.6280 -1.6099 -1.6099 -1.5757 -1.5757 -1.5473 -1.5473 -0.0985 -0.0985 -0.0339 -0.0339 0.0118 0.0118 0.0412 0.0412 0.0815 0.0815 0.1605 0.1605 0.1827 0.1827 0.2758 0.2758 0.4153 0.4153 0.4279 0.4279 0.5623 0.5623 0.5931 0.5931 0.9345 0.9345 2.4682 2.4682 2.6232 2.6232 3.8762 3.8762 5.5577 5.5577 6.1812 6.1812 6.7047 6.7047 7.0912 7.0912 7.4553 7.4553 7.6424 7.6424 7.9146 7.9146 8.0636 8.0636 8.4305 8.4305 8.6721 8.6721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4872-0.2888 ( 30716 PWs) bands (ev): -15.4652 -15.4652 -15.4570 -15.4570 -15.4413 -15.4413 -15.4409 -15.4409 -4.3107 -4.3107 -4.2864 -4.2864 -4.2715 -4.2715 -4.2623 -4.2623 -3.0356 -3.0356 -3.0030 -3.0030 -2.9278 -2.9278 -2.8959 -2.8959 -2.7999 -2.7999 -2.7645 -2.7645 -2.6812 -2.6812 -2.6778 -2.6778 -1.7684 -1.7684 -1.7148 -1.7148 -1.7005 -1.7005 -1.6856 -1.6856 -1.6394 -1.6394 -1.6016 -1.6016 -1.5731 -1.5731 -1.5578 -1.5578 -0.0983 -0.0983 -0.0344 -0.0344 0.0084 0.0084 0.0370 0.0370 0.0784 0.0784 0.1578 0.1578 0.1753 0.1753 0.2736 0.2736 0.4053 0.4053 0.4248 0.4248 0.5571 0.5571 0.5936 0.5936 0.9706 0.9706 2.4066 2.4066 2.5450 2.5450 4.0029 4.0029 6.3306 6.3306 6.3626 6.3626 6.5824 6.5824 6.9617 6.9617 7.0902 7.0902 7.5369 7.5369 7.9850 7.9850 8.1141 8.1141 8.2321 8.2321 8.5230 8.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2197 0.2197 0.0000 0.0000 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 =-0.5000-0.4872-0.0348 ( 30667 PWs) bands (ev): -15.4685 -15.4685 -15.4607 -15.4607 -15.4415 -15.4415 -15.4332 -15.4332 -4.3245 -4.3245 -4.3018 -4.3018 -4.2761 -4.2761 -4.2576 -4.2576 -3.0532 -3.0532 -2.9991 -2.9991 -2.9760 -2.9760 -2.9082 -2.9082 -2.8145 -2.8145 -2.7639 -2.7639 -2.6465 -2.6465 -2.6244 -2.6244 -1.7672 -1.7672 -1.7131 -1.7131 -1.6995 -1.6995 -1.6811 -1.6811 -1.6253 -1.6253 -1.5985 -1.5985 -1.5706 -1.5706 -1.5550 -1.5550 -0.0935 -0.0935 -0.0305 -0.0305 0.0164 0.0164 0.0412 0.0412 0.0813 0.0813 0.1594 0.1594 0.1787 0.1787 0.2820 0.2820 0.4077 0.4077 0.4235 0.4235 0.5618 0.5618 0.5935 0.5935 0.9985 0.9985 2.4673 2.4673 2.6049 2.6049 4.0654 4.0654 5.7639 5.7639 6.1082 6.1082 6.4915 6.4915 6.8974 6.8974 7.3014 7.3014 7.6996 7.6996 8.0025 8.0025 8.2386 8.2386 8.4184 8.4184 8.5768 8.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 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 =-0.5000-0.4872-0.7967 ( 30706 PWs) bands (ev): -15.4716 -15.4716 -15.4632 -15.4632 -15.4398 -15.4398 -15.4289 -15.4289 -4.3337 -4.3337 -4.3156 -4.3156 -4.2814 -4.2814 -4.2585 -4.2585 -3.0503 -3.0503 -3.0386 -3.0386 -2.9661 -2.9661 -2.9575 -2.9575 -2.8076 -2.8076 -2.7641 -2.7641 -2.6025 -2.6025 -2.5990 -2.5990 -1.7655 -1.7655 -1.7095 -1.7095 -1.6950 -1.6950 -1.6801 -1.6801 -1.6173 -1.6173 -1.5837 -1.5837 -1.5765 -1.5765 -1.5533 -1.5533 -0.0891 -0.0891 -0.0256 -0.0256 0.0242 0.0242 0.0445 0.0445 0.0846 0.0846 0.1598 0.1598 0.1836 0.1836 0.2901 0.2901 0.4079 0.4079 0.4243 0.4243 0.5655 0.5655 0.5943 0.5943 1.0315 1.0315 2.5109 2.5109 2.6906 2.6906 4.1119 4.1119 5.5412 5.5412 5.8162 5.8162 6.2985 6.2985 6.8466 6.8466 7.4671 7.4671 7.5526 7.5526 7.9776 7.9776 8.1160 8.1160 8.6775 8.6775 8.7496 8.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 6.5652 ev ! total energy = -556.54560850 Ry Harris-Foulkes estimate = -556.54560850 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.12175110 Ry hartree contribution = 142.21847197 Ry xc contribution = -152.79311541 Ry ewald contribution = -354.84887805 Ry smearing contrib. (-TS) = -0.00033592 Ry convergence has been achieved in 11 iterations Writing output data file CsHg.save init_run : 11.96s CPU 12.18s WALL ( 1 calls) electrons : 549.20s CPU 563.68s WALL ( 1 calls) Called by init_run: wfcinit : 11.00s CPU 11.13s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 489.65s CPU 502.56s WALL ( 12 calls) sum_band : 54.00s CPU 54.90s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.17s CPU 0.18s WALL ( 12 calls) newd : 5.40s CPU 6.01s WALL ( 12 calls) mix_rho : 0.16s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.50s CPU 1.55s WALL ( 900 calls) cegterg : 457.53s CPU 463.64s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.25s WALL ( 432 calls) addusdens : 0.93s CPU 1.43s WALL ( 12 calls) Called by *egterg: h_psi : 342.80s CPU 345.84s WALL ( 2369 calls) s_psi : 21.96s CPU 21.82s WALL ( 2369 calls) g_psi : 0.49s CPU 0.49s WALL ( 1901 calls) cdiaghg : 55.57s CPU 55.85s WALL ( 2297 calls) cegterg:over : 17.89s CPU 17.83s WALL ( 1901 calls) cegterg:upda : 15.35s CPU 15.34s WALL ( 1901 calls) cegterg:last : 5.70s CPU 5.63s WALL ( 473 calls) cdiaghg:chol : 2.30s CPU 2.38s WALL ( 2297 calls) cdiaghg:inve : 1.68s CPU 1.73s WALL ( 2297 calls) cdiaghg:para : 3.61s CPU 3.65s WALL ( 4594 calls) Called by h_psi: h_psi:vloc : 294.38s CPU 297.29s WALL ( 2369 calls) h_psi:vnl : 47.61s CPU 47.71s WALL ( 2369 calls) add_vuspsi : 24.59s CPU 24.75s WALL ( 2369 calls) General routines calbec : 30.56s CPU 30.46s WALL ( 2801 calls) fft : 0.53s CPU 0.54s WALL ( 366 calls) ffts : 0.10s CPU 0.10s WALL ( 96 calls) fftw : 321.54s CPU 324.83s WALL ( 626864 calls) interpolate : 0.22s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 177.60s CPU 179.87s WALL ( 627326 calls) PWSCF : 9m39.86s CPU 9m58.94s WALL This run was terminated on: 14:42:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=