Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26: 2 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 34 9 5994 2520 375 Max 61 35 10 6004 2548 389 Sum 2185 1227 349 215991 91201 13785 bravais-lattice index = 14 lattice parameter (alat) = 11.0209 a.u. unit-cell volume = 2163.5315 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 11.020882 celldm(2)= 0.692558 celldm(3)= 2.368658 celldm(4)= 0.171004 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 0.692558 0.000000 ) a(3) = ( 0.000000 0.405049 2.333769 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.443922 -0.250607 ) b(3) = ( 0.000000 0.000000 0.428491 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.2025245 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1668844 ) 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 ) ( -0.2025245 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1668844 ) 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 = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1428305), wk = 0.0190476 k( 3) = ( 0.0000000 0.2062745 -0.0358010), wk = 0.0190476 k( 4) = ( 0.0000000 0.2062745 0.1070295), wk = 0.0190476 k( 5) = ( 0.0000000 0.2062745 -0.1786315), wk = 0.0190476 k( 6) = ( 0.0000000 0.4125491 -0.0716020), wk = 0.0190476 k( 7) = ( 0.0000000 0.4125491 0.0712285), wk = 0.0190476 k( 8) = ( 0.0000000 0.4125491 -0.2144325), wk = 0.0190476 k( 9) = ( 0.0000000 0.6188236 -0.1074030), wk = 0.0190476 k( 10) = ( 0.0000000 0.6188236 0.0354274), wk = 0.0190476 k( 11) = ( 0.0000000 0.6188236 -0.2502335), wk = 0.0190476 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0190476 k( 13) = ( 0.2000000 -0.0000000 0.1428305), wk = 0.0380952 k( 14) = ( 0.2000000 0.2062745 -0.0358010), wk = 0.0380952 k( 15) = ( 0.2000000 0.2062745 0.1070295), wk = 0.0380952 k( 16) = ( 0.2000000 0.2062745 -0.1786315), wk = 0.0380952 k( 17) = ( 0.2000000 0.4125491 -0.0716020), wk = 0.0380952 k( 18) = ( 0.2000000 0.4125491 0.0712285), wk = 0.0380952 k( 19) = ( 0.2000000 0.4125491 -0.2144325), wk = 0.0380952 k( 20) = ( 0.2000000 0.6188236 -0.1074030), wk = 0.0380952 k( 21) = ( 0.2000000 0.6188236 0.0354274), wk = 0.0380952 k( 22) = ( 0.2000000 0.6188236 -0.2502335), wk = 0.0380952 k( 23) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0190476 k( 24) = ( 0.4000000 -0.0000000 0.1428305), wk = 0.0380952 k( 25) = ( 0.4000000 0.2062745 -0.0358010), wk = 0.0380952 k( 26) = ( 0.4000000 0.2062745 0.1070295), wk = 0.0380952 k( 27) = ( 0.4000000 0.2062745 -0.1786315), wk = 0.0380952 k( 28) = ( 0.4000000 0.4125491 -0.0716020), wk = 0.0380952 k( 29) = ( 0.4000000 0.4125491 0.0712285), wk = 0.0380952 k( 30) = ( 0.4000000 0.4125491 -0.2144325), wk = 0.0380952 k( 31) = ( 0.4000000 0.6188236 -0.1074030), wk = 0.0380952 k( 32) = ( 0.4000000 0.6188236 0.0354274), wk = 0.0380952 k( 33) = ( 0.4000000 0.6188236 -0.2502335), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0190476 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0190476 k( 6) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0190476 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0190476 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0190476 k( 9) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0190476 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0190476 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0190476 k( 12) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0190476 k( 13) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0380952 k( 14) = ( 0.2000000 0.1428571 0.0000000), wk = 0.0380952 k( 15) = ( 0.2000000 0.1428571 0.3333333), wk = 0.0380952 k( 16) = ( 0.2000000 0.1428571 -0.3333333), wk = 0.0380952 k( 17) = ( 0.2000000 0.2857143 0.0000000), wk = 0.0380952 k( 18) = ( 0.2000000 0.2857143 0.3333333), wk = 0.0380952 k( 19) = ( 0.2000000 0.2857143 -0.3333333), wk = 0.0380952 k( 20) = ( 0.2000000 0.4285714 0.0000000), wk = 0.0380952 k( 21) = ( 0.2000000 0.4285714 0.3333333), wk = 0.0380952 k( 22) = ( 0.2000000 0.4285714 -0.3333333), wk = 0.0380952 k( 23) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0190476 k( 24) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0380952 k( 25) = ( 0.4000000 0.1428571 0.0000000), wk = 0.0380952 k( 26) = ( 0.4000000 0.1428571 0.3333333), wk = 0.0380952 k( 27) = ( 0.4000000 0.1428571 -0.3333333), wk = 0.0380952 k( 28) = ( 0.4000000 0.2857143 0.0000000), wk = 0.0380952 k( 29) = ( 0.4000000 0.2857143 0.3333333), wk = 0.0380952 k( 30) = ( 0.4000000 0.2857143 -0.3333333), wk = 0.0380952 k( 31) = ( 0.4000000 0.4285714 0.0000000), wk = 0.0380952 k( 32) = ( 0.4000000 0.4285714 0.3333333), wk = 0.0380952 k( 33) = ( 0.4000000 0.4285714 -0.3333333), wk = 0.0380952 Dense grid: 215991 G-vectors FFT dimensions: ( 64, 45, 160) Smooth grid: 91201 G-vectors FFT dimensions: ( 48, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 656, 100) NL pseudopotentials 1.60 Mb ( 328, 320) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 5995) G-vector shells 0.05 Mb ( 5921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.00 Mb ( 656, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.98 Mb ( 320, 2, 100) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 83.99940, renormalised to 84.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 32.3 secs total energy = -295.49398368 Ry Harris-Foulkes estimate = -297.92385743 Ry estimated scf accuracy < 3.61212667 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 3.8 total cpu time spent up to now is 54.6 secs total energy = -296.10465359 Ry Harris-Foulkes estimate = -297.17590408 Ry estimated scf accuracy < 1.82486048 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 2.3 total cpu time spent up to now is 73.7 secs total energy = -296.59045454 Ry Harris-Foulkes estimate = -296.65019492 Ry estimated scf accuracy < 0.11771658 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.3 total cpu time spent up to now is 93.8 secs total energy = -296.61673155 Ry Harris-Foulkes estimate = -296.62624838 Ry estimated scf accuracy < 0.01894494 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 2.8 total cpu time spent up to now is 112.6 secs total energy = -296.62107217 Ry Harris-Foulkes estimate = -296.62126767 Ry estimated scf accuracy < 0.00065428 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 131.8 secs total energy = -296.62121222 Ry Harris-Foulkes estimate = -296.62122067 Ry estimated scf accuracy < 0.00002847 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 151.1 secs total energy = -296.62121992 Ry Harris-Foulkes estimate = -296.62122181 Ry estimated scf accuracy < 0.00000417 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 170.8 secs total energy = -296.62122108 Ry Harris-Foulkes estimate = -296.62122128 Ry estimated scf accuracy < 0.00000053 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 189.5 secs total energy = -296.62122121 Ry Harris-Foulkes estimate = -296.62122120 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 209.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11415 PWs) bands (ev): -16.3589 -16.3589 -16.3200 -16.3200 -15.5257 -15.5257 -15.4545 -15.4545 -14.1353 -14.1353 -14.1169 -14.1169 -12.9057 -12.9057 -12.8991 -12.8991 -11.5247 -11.5247 -11.4958 -11.4958 -9.7244 -9.7244 -9.7039 -9.7039 -8.8506 -8.8506 -8.7303 -8.7303 -6.8795 -6.8795 -6.7370 -6.7370 -5.8551 -5.8551 -5.5841 -5.5841 -5.5368 -5.5368 -5.5164 -5.5164 -4.6899 -4.6899 -4.6422 -4.6422 -4.3866 -4.3866 -4.2867 -4.2867 -3.1867 -3.1867 -3.1720 -3.1720 -3.0329 -3.0329 -2.9123 -2.9123 -2.7837 -2.7837 -2.7367 -2.7367 -2.2859 -2.2859 -2.2584 -2.2584 -1.3269 -1.3269 -1.1540 -1.1540 -1.1243 -1.1243 -1.0704 -1.0704 -0.9851 -0.9851 -0.8731 -0.8731 -0.1359 -0.1359 -0.1186 -0.1186 0.4135 0.4135 0.6129 0.6129 5.0384 5.0384 5.0532 5.0532 5.1746 5.1746 5.2760 5.2760 5.8085 5.8085 6.3492 6.3492 6.3836 6.3836 6.5790 6.5791 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 0.0000 0.1428 ( 11411 PWs) bands (ev): -16.3497 -16.3497 -16.3303 -16.3303 -15.5075 -15.5075 -15.4719 -15.4719 -14.1308 -14.1308 -14.1216 -14.1216 -12.9033 -12.9033 -12.9000 -12.9000 -11.5188 -11.5188 -11.5043 -11.5043 -9.7175 -9.7175 -9.7073 -9.7073 -8.8224 -8.8224 -8.7622 -8.7622 -6.8517 -6.8517 -6.7803 -6.7803 -5.7722 -5.7722 -5.6310 -5.6310 -5.5407 -5.5407 -5.5256 -5.5256 -4.6629 -4.6629 -4.6244 -4.6244 -4.4127 -4.4127 -4.3446 -4.3446 -3.1860 -3.1860 -3.1792 -3.1792 -2.9338 -2.9338 -2.8764 -2.8764 -2.8135 -2.8135 -2.7870 -2.7870 -2.2862 -2.2862 -2.2715 -2.2715 -1.2842 -1.2842 -1.1975 -1.1975 -1.1204 -1.1204 -1.0906 -1.0906 -0.9534 -0.9534 -0.8972 -0.8972 -0.1312 -0.1312 -0.1224 -0.1224 0.4660 0.4660 0.5654 0.5654 5.0519 5.0519 5.0634 5.0634 5.1834 5.1834 5.2380 5.2380 5.8857 5.8857 6.1134 6.1134 6.4375 6.4375 6.6020 6.6020 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 0.2063-0.0358 ( 11397 PWs) bands (ev): -16.3334 -16.3334 -16.3028 -16.3028 -15.5044 -15.5044 -15.4526 -15.4526 -14.1253 -14.1253 -14.1199 -14.1199 -12.9020 -12.9020 -12.8954 -12.8954 -11.5261 -11.5261 -11.4961 -11.4961 -9.7138 -9.7138 -9.6950 -9.6950 -8.8338 -8.8338 -8.7332 -8.7332 -6.8808 -6.8808 -6.7581 -6.7581 -5.8269 -5.8269 -5.6062 -5.6062 -5.5535 -5.5535 -5.5229 -5.5229 -4.7042 -4.7042 -4.6466 -4.6466 -4.4064 -4.4064 -4.3124 -4.3124 -3.4193 -3.4193 -3.4108 -3.4108 -2.9778 -2.9778 -2.9204 -2.9204 -2.7930 -2.7930 -2.7458 -2.7458 -2.3715 -2.3715 -2.3442 -2.3442 -1.2591 -1.2591 -1.2198 -1.2198 -1.1620 -1.1620 -1.0728 -1.0728 -0.9844 -0.9844 -0.8983 -0.8983 -0.1811 -0.1811 -0.1785 -0.1785 0.5011 0.5011 0.6029 0.6029 5.0793 5.0793 5.1063 5.1063 5.1811 5.1811 5.2127 5.2127 5.8828 5.8828 6.2100 6.2100 6.4575 6.4575 6.6504 6.6504 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 0.2063 0.1070 ( 11393 PWs) bands (ev): -16.3337 -16.3337 -16.3024 -16.3024 -15.5095 -15.5095 -15.4472 -15.4472 -14.1366 -14.1366 -14.1091 -14.1091 -12.9012 -12.9012 -12.8959 -12.8959 -11.5174 -11.5174 -11.5049 -11.5049 -9.7111 -9.7111 -9.6977 -9.6977 -8.8283 -8.8283 -8.7395 -8.7395 -6.8666 -6.8666 -6.7710 -6.7710 -5.8263 -5.8263 -5.6079 -5.6079 -5.5510 -5.5510 -5.5260 -5.5260 -4.6977 -4.6977 -4.6556 -4.6556 -4.3909 -4.3909 -4.3253 -4.3253 -3.4151 -3.4151 -3.4080 -3.4080 -2.9872 -2.9872 -2.9033 -2.9033 -2.8098 -2.8098 -2.7574 -2.7574 -2.3529 -2.3529 -2.3408 -2.3408 -1.3395 -1.3395 -1.1858 -1.1858 -1.0904 -1.0904 -1.0845 -1.0845 -1.0124 -1.0124 -0.8866 -0.8866 -0.1825 -0.1825 -0.1748 -0.1748 0.4581 0.4581 0.6400 0.6400 5.0875 5.0875 5.0975 5.0975 5.1827 5.1827 5.2058 5.2058 5.8103 5.8103 6.3325 6.3325 6.4677 6.4677 6.6492 6.6492 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 0.2063-0.1786 ( 11367 PWs) bands (ev): -16.3188 -16.3188 -16.3181 -16.3181 -15.4832 -15.4832 -15.4729 -15.4729 -14.1338 -14.1338 -14.1118 -14.1118 -12.8987 -12.8987 -12.8974 -12.8974 -11.5209 -11.5209 -11.5034 -11.5034 -9.7057 -9.7057 -9.7002 -9.7002 -8.7912 -8.7912 -8.7793 -8.7793 -6.8386 -6.8386 -6.8116 -6.8116 -5.7085 -5.7085 -5.7059 -5.7059 -5.5422 -5.5422 -5.5362 -5.5362 -4.6674 -4.6674 -4.6485 -4.6485 -4.4081 -4.4081 -4.3769 -4.3769 -3.4124 -3.4124 -3.4083 -3.4083 -2.8800 -2.8800 -2.8670 -2.8670 -2.8560 -2.8560 -2.8216 -2.8216 -2.3675 -2.3675 -2.3308 -2.3308 -1.3203 -1.3203 -1.2157 -1.2157 -1.1276 -1.1276 -1.0536 -1.0536 -0.9644 -0.9644 -0.9274 -0.9274 -0.1813 -0.1813 -0.1761 -0.1761 0.5112 0.5112 0.5908 0.5908 5.1022 5.1022 5.1344 5.1344 5.1611 5.1611 5.1681 5.1681 5.9318 5.9318 6.0958 6.0958 6.5931 6.5931 6.6000 6.6000 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 0.4125-0.0716 ( 11397 PWs) bands (ev): -16.2732 -16.2732 -16.2631 -16.2631 -15.4552 -15.4552 -15.4503 -15.4503 -14.1283 -14.1283 -14.1030 -14.1030 -12.8943 -12.8943 -12.8876 -12.8876 -11.5290 -11.5290 -11.4968 -11.4968 -9.6904 -9.6904 -9.6751 -9.6751 -8.7945 -8.7945 -8.7389 -8.7389 -6.8787 -6.8787 -6.8037 -6.8037 -5.7800 -5.7800 -5.7032 -5.7032 -5.5552 -5.5552 -5.5339 -5.5339 -4.7445 -4.7445 -4.6692 -4.6692 -4.4265 -4.4265 -4.3496 -4.3496 -3.8082 -3.8082 -3.7990 -3.7990 -2.9678 -2.9678 -2.9413 -2.9413 -2.8082 -2.8082 -2.7970 -2.7970 -2.5820 -2.5820 -2.5205 -2.5205 -1.3507 -1.3507 -1.2364 -1.2364 -1.2006 -1.2006 -1.0973 -1.0973 -0.9713 -0.9713 -0.9076 -0.9076 -0.3248 -0.3248 -0.2982 -0.2982 0.5779 0.5779 0.6227 0.6227 5.0542 5.0542 5.0625 5.0625 5.2848 5.2848 5.2909 5.2909 6.0747 6.0747 6.0968 6.0968 6.5656 6.5656 6.6636 6.6636 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 0.4125 0.0712 ( 11376 PWs) bands (ev): -16.2811 -16.2811 -16.2546 -16.2546 -15.4782 -15.4782 -15.4277 -15.4277 -14.1255 -14.1255 -14.1061 -14.1061 -12.8941 -12.8941 -12.8882 -12.8882 -11.5190 -11.5190 -11.5058 -11.5058 -9.6897 -9.6897 -9.6772 -9.6772 -8.8046 -8.8046 -8.7279 -8.7279 -6.8791 -6.8791 -6.7970 -6.7970 -5.8291 -5.8291 -5.6647 -5.6647 -5.5516 -5.5516 -5.5343 -5.5343 -4.7418 -4.7418 -4.6943 -4.6943 -4.3919 -4.3919 -4.3486 -4.3486 -3.8101 -3.8101 -3.8075 -3.8075 -2.9628 -2.9628 -2.9449 -2.9449 -2.8250 -2.8250 -2.7509 -2.7509 -2.6007 -2.6007 -2.5446 -2.5446 -1.3178 -1.3178 -1.2437 -1.2437 -1.1714 -1.1714 -1.1336 -1.1336 -1.0105 -1.0105 -0.8777 -0.8777 -0.3110 -0.3110 -0.3089 -0.3089 0.5492 0.5492 0.6507 0.6507 5.0250 5.0250 5.0987 5.0987 5.2589 5.2589 5.3216 5.3216 5.9236 5.9236 6.3127 6.3127 6.5294 6.5294 6.5990 6.5990 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 0.4125-0.2144 ( 11387 PWs) bands (ev): -16.2763 -16.2763 -16.2598 -16.2598 -15.4754 -15.4754 -15.4299 -15.4299 -14.1384 -14.1384 -14.0936 -14.0936 -12.8912 -12.8912 -12.8904 -12.8904 -11.5224 -11.5224 -11.5035 -11.5035 -9.6841 -9.6841 -9.6813 -9.6813 -8.7778 -8.7778 -8.7566 -8.7566 -6.8433 -6.8433 -6.8362 -6.8362 -5.7875 -5.7875 -5.6990 -5.6990 -5.5461 -5.5461 -5.5429 -5.5429 -4.7203 -4.7203 -4.7008 -4.7008 -4.3962 -4.3962 -4.3746 -4.3746 -3.8018 -3.8018 -3.7969 -3.7969 -2.9557 -2.9557 -2.9043 -2.9043 -2.8712 -2.8712 -2.8201 -2.8201 -2.5452 -2.5452 -2.5218 -2.5218 -1.3906 -1.3906 -1.2310 -1.2310 -1.1841 -1.1841 -1.0648 -1.0648 -0.9862 -0.9862 -0.9083 -0.9083 -0.3235 -0.3235 -0.2956 -0.2956 0.5247 0.5247 0.6711 0.6711 5.0201 5.0201 5.0887 5.0887 5.2566 5.2567 5.3168 5.3168 5.9264 5.9264 6.2738 6.2738 6.6141 6.6141 6.6211 6.6211 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 0.6188-0.1074 ( 11397 PWs) bands (ev): -16.2304 -16.2304 -16.2216 -16.2216 -15.4513 -15.4513 -15.4142 -15.4142 -14.1370 -14.1370 -14.0852 -14.0852 -12.8888 -12.8888 -12.8820 -12.8820 -11.5310 -11.5310 -11.4976 -11.4976 -9.6719 -9.6719 -9.6592 -9.6592 -8.7609 -8.7609 -8.7428 -8.7428 -6.8724 -6.8724 -6.8384 -6.8384 -5.7940 -5.7940 -5.7634 -5.7634 -5.5543 -5.5543 -5.5353 -5.5353 -4.7942 -4.7942 -4.7015 -4.7015 -4.4273 -4.4273 -4.3529 -4.3529 -4.0387 -4.0387 -4.0308 -4.0308 -3.0645 -3.0645 -2.9786 -2.9786 -2.8717 -2.8717 -2.8557 -2.8557 -2.6429 -2.6429 -2.6132 -2.6132 -1.4651 -1.4651 -1.3106 -1.3106 -1.2140 -1.2140 -1.0896 -1.0896 -0.9245 -0.9245 -0.9082 -0.9082 -0.4529 -0.4529 -0.4040 -0.4040 0.5534 0.5534 0.6722 0.6722 4.9396 4.9396 5.0103 5.0103 5.3623 5.3623 5.4010 5.4010 6.0505 6.0505 6.2983 6.2983 6.5346 6.5346 6.6751 6.6751 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 0.6188 0.0354 ( 11386 PWs) bands (ev): -16.2290 -16.2290 -16.2231 -16.2231 -15.4349 -15.4349 -15.4310 -15.4310 -14.1165 -14.1165 -14.1053 -14.1053 -12.8877 -12.8877 -12.8832 -12.8832 -11.5220 -11.5220 -11.5064 -11.5064 -9.6698 -9.6698 -9.6613 -9.6613 -8.7673 -8.7673 -8.7361 -8.7361 -6.8753 -6.8753 -6.8379 -6.8379 -5.7958 -5.7958 -5.7592 -5.7592 -5.5475 -5.5475 -5.5380 -5.5380 -4.7748 -4.7748 -4.7225 -4.7225 -4.4066 -4.4066 -4.3703 -4.3703 -4.0513 -4.0513 -4.0506 -4.0506 -3.0070 -3.0070 -2.9377 -2.9377 -2.8741 -2.8741 -2.7805 -2.7805 -2.7177 -2.7177 -2.7005 -2.7005 -1.3959 -1.3959 -1.3537 -1.3537 -1.1716 -1.1716 -1.1459 -1.1459 -0.9458 -0.9458 -0.8880 -0.8880 -0.4348 -0.4348 -0.4193 -0.4193 0.6070 0.6070 0.6206 0.6206 4.9847 4.9847 4.9879 4.9879 5.3774 5.3774 5.3856 5.3856 6.1483 6.1483 6.1882 6.1882 6.5389 6.5389 6.6033 6.6033 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 0.6188-0.2502 ( 11375 PWs) bands (ev): -16.2333 -16.2333 -16.2186 -16.2186 -15.4533 -15.4533 -15.4123 -15.4123 -14.1314 -14.1314 -14.0908 -14.0908 -12.8866 -12.8866 -12.8843 -12.8843 -11.5231 -11.5231 -11.5052 -11.5052 -9.6678 -9.6678 -9.6635 -9.6635 -8.7584 -8.7584 -8.7454 -8.7454 -6.8569 -6.8569 -6.8534 -6.8534 -5.8127 -5.8127 -5.7456 -5.7456 -5.5481 -5.5481 -5.5386 -5.5386 -4.7707 -4.7707 -4.7307 -4.7307 -4.4069 -4.4069 -4.3685 -4.3685 -4.0466 -4.0466 -4.0385 -4.0385 -3.0257 -3.0257 -2.9304 -2.9304 -2.8908 -2.8908 -2.8436 -2.8436 -2.6961 -2.6961 -2.6375 -2.6375 -1.4348 -1.4348 -1.3307 -1.3307 -1.1952 -1.1952 -1.1073 -1.1073 -0.9359 -0.9359 -0.9000 -0.9000 -0.4434 -0.4434 -0.4101 -0.4101 0.5601 0.5601 0.6653 0.6653 4.9456 4.9456 5.0155 5.0155 5.3571 5.3571 5.4066 5.4066 6.0352 6.0352 6.3317 6.3317 6.5340 6.5340 6.6142 6.6142 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 = 0.2000-0.0000-0.0000 ( 11406 PWs) bands (ev): -16.3414 -16.3414 -16.3093 -16.3093 -15.5239 -15.5239 -15.4671 -15.4671 -14.1511 -14.1511 -14.1358 -14.1358 -12.9215 -12.9215 -12.9175 -12.9175 -11.5234 -11.5234 -11.5025 -11.5025 -9.6839 -9.6839 -9.6660 -9.6660 -8.8034 -8.8034 -8.7083 -8.7083 -6.8819 -6.8819 -6.7755 -6.7755 -5.8273 -5.8273 -5.6230 -5.6230 -5.5360 -5.5360 -5.5078 -5.5078 -4.7344 -4.7344 -4.6964 -4.6964 -4.3931 -4.3931 -4.3372 -4.3372 -3.2540 -3.2540 -3.2334 -3.2334 -2.9586 -2.9586 -2.9109 -2.9109 -2.8082 -2.8082 -2.7167 -2.7167 -2.2526 -2.2526 -2.2224 -2.2224 -1.2645 -1.2645 -1.1093 -1.1093 -1.0974 -1.0974 -1.0328 -1.0328 -0.9757 -0.9757 -0.8608 -0.8608 -0.1311 -0.1311 -0.1032 -0.1032 0.4503 0.4503 0.6154 0.6154 4.9847 4.9847 4.9942 4.9942 5.0788 5.0788 5.1808 5.1808 5.9302 5.9302 6.1490 6.1490 6.3774 6.3774 6.6144 6.6144 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 = 0.2000-0.0000 0.1428 ( 11409 PWs) bands (ev): -16.3337 -16.3337 -16.3177 -16.3177 -15.5094 -15.5094 -15.4811 -15.4811 -14.1473 -14.1473 -14.1397 -14.1397 -12.9204 -12.9204 -12.9182 -12.9182 -11.5186 -11.5186 -11.5080 -11.5080 -9.6789 -9.6789 -9.6698 -9.6698 -8.7814 -8.7814 -8.7338 -8.7338 -6.8556 -6.8556 -6.8000 -6.8000 -5.7789 -5.7789 -5.6738 -5.6738 -5.5293 -5.5293 -5.5151 -5.5151 -4.7281 -4.7281 -4.6868 -4.6868 -4.4111 -4.4111 -4.3430 -4.3430 -3.2477 -3.2477 -3.2386 -3.2386 -2.9317 -2.9317 -2.8703 -2.8703 -2.8249 -2.8249 -2.7527 -2.7527 -2.2479 -2.2479 -2.2304 -2.2304 -1.2258 -1.2258 -1.1452 -1.1452 -1.0922 -1.0922 -1.0542 -1.0542 -0.9443 -0.9443 -0.8866 -0.8866 -0.1236 -0.1236 -0.1095 -0.1095 0.4939 0.4939 0.5763 0.5763 4.9827 4.9827 5.0006 5.0006 5.0984 5.0984 5.1522 5.1522 5.9891 5.9891 6.1255 6.1255 6.3777 6.3777 6.5318 6.5318 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 = 0.2000 0.2063-0.0358 ( 11398 PWs) bands (ev): -16.3178 -16.3178 -16.2920 -16.2920 -15.5039 -15.5039 -15.4626 -15.4626 -14.1433 -14.1433 -14.1332 -14.1332 -12.9186 -12.9186 -12.9096 -12.9096 -11.5264 -11.5264 -11.5032 -11.5032 -9.6867 -9.6867 -9.6550 -9.6550 -8.7979 -8.7979 -8.7108 -8.7108 -6.8809 -6.8809 -6.7840 -6.7840 -5.8169 -5.8169 -5.6468 -5.6468 -5.5400 -5.5400 -5.5091 -5.5091 -4.7609 -4.7609 -4.6612 -4.6612 -4.4095 -4.4095 -4.3438 -4.3438 -3.4860 -3.4860 -3.4569 -3.4569 -2.9495 -2.9495 -2.8999 -2.8999 -2.8207 -2.8207 -2.7273 -2.7273 -2.3450 -2.3450 -2.3180 -2.3180 -1.2260 -1.2260 -1.1855 -1.1855 -1.1023 -1.1023 -1.0360 -1.0360 -0.9848 -0.9848 -0.8960 -0.8960 -0.1879 -0.1879 -0.1330 -0.1330 0.5254 0.5254 0.6112 0.6112 5.0004 5.0004 5.0335 5.0335 5.0913 5.0913 5.1378 5.1378 5.9844 5.9844 6.2083 6.2083 6.3680 6.3680 6.6219 6.6219 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 = 0.2000 0.2063 0.1070 ( 11407 PWs) bands (ev): -16.3181 -16.3181 -16.2916 -16.2916 -15.5083 -15.5083 -15.4581 -15.4581 -14.1503 -14.1503 -14.1265 -14.1265 -12.9177 -12.9177 -12.9106 -12.9106 -11.5210 -11.5210 -11.5086 -11.5086 -9.6871 -9.6871 -9.6544 -9.6544 -8.7957 -8.7957 -8.7141 -8.7141 -6.8688 -6.8688 -6.7947 -6.7947 -5.8146 -5.8146 -5.6525 -5.6525 -5.5363 -5.5363 -5.5113 -5.5113 -4.7360 -4.7360 -4.6891 -4.6891 -4.4098 -4.4098 -4.3388 -4.3388 -3.4851 -3.4851 -3.4531 -3.4531 -2.9460 -2.9460 -2.9133 -2.9133 -2.8393 -2.8393 -2.7116 -2.7116 -2.3368 -2.3368 -2.3147 -2.3147 -1.2698 -1.2698 -1.1630 -1.1630 -1.0771 -1.0771 -1.0352 -1.0352 -0.9921 -0.9921 -0.8930 -0.8930 -0.1893 -0.1893 -0.1320 -0.1320 0.4918 0.4918 0.6412 0.6412 5.0016 5.0016 5.0302 5.0302 5.0840 5.0840 5.1462 5.1462 5.9245 5.9245 6.2696 6.2696 6.3720 6.3720 6.6304 6.6304 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 = 0.2000 0.2063-0.1786 ( 11400 PWs) bands (ev): -16.3080 -16.3080 -16.3023 -16.3023 -15.4879 -15.4879 -15.4781 -15.4781 -14.1481 -14.1481 -14.1285 -14.1285 -12.9176 -12.9176 -12.9102 -12.9102 -11.5229 -11.5229 -11.5072 -11.5072 -9.6851 -9.6851 -9.6555 -9.6555 -8.7754 -8.7754 -8.7368 -8.7368 -6.8446 -6.8446 -6.8182 -6.8182 -5.7641 -5.7641 -5.7003 -5.7003 -5.5297 -5.5297 -5.5222 -5.5222 -4.7395 -4.7395 -4.6763 -4.6763 -4.3925 -4.3925 -4.3731 -4.3731 -3.4895 -3.4895 -3.4474 -3.4474 -2.9320 -2.9320 -2.8678 -2.8678 -2.8172 -2.8172 -2.7837 -2.7837 -2.3417 -2.3417 -2.3077 -2.3077 -1.2640 -1.2640 -1.1627 -1.1627 -1.0994 -1.0994 -1.0228 -1.0228 -0.9652 -0.9652 -0.9247 -0.9247 -0.1855 -0.1855 -0.1338 -0.1338 0.5363 0.5363 0.5998 0.5998 4.9991 4.9991 5.0428 5.0428 5.0922 5.0922 5.1170 5.1170 6.0258 6.0258 6.1627 6.1627 6.4513 6.4513 6.5504 6.5504 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 = 0.2000 0.4125-0.0716 ( 11394 PWs) bands (ev): -16.2630 -16.2630 -16.2518 -16.2518 -15.4593 -15.4593 -15.4525 -15.4525 -14.1389 -14.1389 -14.1158 -14.1158 -12.9077 -12.9077 -12.8970 -12.8970 -11.5327 -11.5327 -11.5060 -11.5060 -9.6811 -9.6811 -9.6422 -9.6422 -8.7831 -8.7831 -8.7194 -8.7194 -6.8738 -6.8738 -6.8095 -6.8095 -5.7967 -5.7967 -5.6870 -5.6870 -5.5465 -5.5465 -5.5197 -5.5197 -4.7646 -4.7646 -4.6612 -4.6612 -4.4230 -4.4230 -4.3692 -4.3692 -3.8899 -3.8899 -3.8478 -3.8478 -2.9609 -2.9609 -2.8943 -2.8943 -2.8223 -2.8223 -2.7851 -2.7851 -2.5785 -2.5785 -2.5256 -2.5256 -1.3227 -1.3227 -1.1903 -1.1903 -1.1444 -1.1444 -1.0901 -1.0901 -1.0010 -1.0010 -0.9184 -0.9184 -0.3032 -0.3032 -0.2293 -0.2293 0.5917 0.5917 0.6264 0.6264 4.9579 4.9579 4.9878 4.9878 5.1482 5.1482 5.2299 5.2299 6.0866 6.0866 6.2025 6.2025 6.4725 6.4725 6.6269 6.6269 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 = 0.2000 0.4125 0.0712 ( 11383 PWs) bands (ev): -16.2687 -16.2687 -16.2457 -16.2457 -15.4764 -15.4764 -15.4356 -15.4356 -14.1369 -14.1369 -14.1179 -14.1179 -12.9073 -12.9073 -12.8976 -12.8976 -11.5261 -11.5261 -11.5123 -11.5123 -9.6811 -9.6811 -9.6425 -9.6425 -8.7899 -8.7899 -8.7118 -8.7118 -6.8762 -6.8762 -6.8071 -6.8071 -5.8171 -5.8171 -5.6724 -5.6724 -5.5441 -5.5441 -5.5147 -5.5147 -4.7588 -4.7588 -4.6767 -4.6767 -4.4070 -4.4070 -4.3739 -4.3739 -3.8796 -3.8796 -3.8593 -3.8593 -2.9476 -2.9476 -2.9275 -2.9275 -2.8536 -2.8536 -2.7116 -2.7116 -2.5828 -2.5828 -2.5517 -2.5517 -1.2644 -1.2644 -1.2385 -1.2385 -1.1469 -1.1469 -1.0947 -1.0947 -1.0066 -1.0066 -0.9094 -0.9094 -0.3044 -0.3044 -0.2286 -0.2286 0.5678 0.5678 0.6508 0.6508 4.9477 4.9477 5.0020 5.0020 5.1554 5.1554 5.2324 5.2324 5.9915 5.9915 6.3184 6.3184 6.4307 6.4307 6.6143 6.6143 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 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 = 0.2000 0.4125-0.2144 ( 11381 PWs) bands (ev): -16.2651 -16.2651 -16.2496 -16.2496 -15.4745 -15.4745 -15.4371 -15.4371 -14.1462 -14.1462 -14.1087 -14.1087 -12.9067 -12.9067 -12.8980 -12.8980 -11.5286 -11.5286 -11.5100 -11.5100 -9.6809 -9.6809 -9.6422 -9.6422 -8.7780 -8.7780 -8.7257 -8.7257 -6.8508 -6.8508 -6.8304 -6.8304 -5.7969 -5.7969 -5.6904 -5.6904 -5.5395 -5.5395 -5.5251 -5.5251 -4.7458 -4.7458 -4.6863 -4.6863 -4.4157 -4.4157 -4.3698 -4.3698 -3.8848 -3.8848 -3.8480 -3.8480 -2.9633 -2.9633 -2.9050 -2.9050 -2.8475 -2.8475 -2.7651 -2.7651 -2.5602 -2.5602 -2.5280 -2.5280 -1.3336 -1.3336 -1.1837 -1.1837 -1.1655 -1.1655 -1.0687 -1.0687 -0.9662 -0.9662 -0.9475 -0.9475 -0.3048 -0.3048 -0.2280 -0.2280 0.5494 0.5494 0.6663 0.6663 4.9337 4.9337 5.0045 5.0045 5.1443 5.1443 5.2331 5.2331 5.9890 5.9890 6.3377 6.3377 6.4954 6.4954 6.5966 6.5966 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 = 0.2000 0.6188-0.1074 ( 11398 PWs) bands (ev): -16.2217 -16.2217 -16.2136 -16.2136 -15.4492 -15.4492 -15.4190 -15.4190 -14.1404 -14.1404 -14.0984 -14.0984 -12.8968 -12.8968 -12.8900 -12.8900 -11.5372 -11.5372 -11.5098 -11.5098 -9.6644 -9.6644 -9.6440 -9.6440 -8.7615 -8.7615 -8.7361 -8.7361 -6.8639 -6.8639 -6.8355 -6.8355 -5.7745 -5.7745 -5.7242 -5.7242 -5.5474 -5.5474 -5.5295 -5.5295 -4.7637 -4.7637 -4.6899 -4.6899 -4.4419 -4.4419 -4.3776 -4.3776 -4.1311 -4.1311 -4.1030 -4.1030 -3.0010 -3.0010 -2.9403 -2.9403 -2.8649 -2.8649 -2.8253 -2.8253 -2.6984 -2.6984 -2.6468 -2.6468 -1.4308 -1.4308 -1.2752 -1.2752 -1.1499 -1.1499 -1.1093 -1.1093 -0.9976 -0.9976 -0.9152 -0.9152 -0.3853 -0.3853 -0.3327 -0.3327 0.5679 0.5679 0.6619 0.6619 4.8543 4.8543 4.9340 4.9340 5.2194 5.2194 5.2902 5.2902 6.0657 6.0657 6.3557 6.3557 6.5018 6.5018 6.6001 6.6001 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 = 0.2000 0.6188 0.0354 ( 11393 PWs) bands (ev): -16.2206 -16.2206 -16.2147 -16.2147 -15.4363 -15.4363 -15.4322 -15.4322 -14.1244 -14.1244 -14.1141 -14.1141 -12.8961 -12.8961 -12.8907 -12.8907 -11.5299 -11.5299 -11.5169 -11.5169 -9.6633 -9.6633 -9.6451 -9.6451 -8.7649 -8.7649 -8.7322 -8.7322 -6.8666 -6.8666 -6.8344 -6.8344 -5.7772 -5.7772 -5.7236 -5.7236 -5.5430 -5.5430 -5.5278 -5.5278 -4.7514 -4.7514 -4.7011 -4.7011 -4.4279 -4.4279 -4.4005 -4.4005 -4.1261 -4.1261 -4.1113 -4.1113 -2.9728 -2.9728 -2.9266 -2.9266 -2.8338 -2.8338 -2.8027 -2.8027 -2.7499 -2.7499 -2.6915 -2.6915 -1.3715 -1.3715 -1.3146 -1.3146 -1.1451 -1.1451 -1.1292 -1.1292 -0.9900 -0.9900 -0.9253 -0.9253 -0.3760 -0.3760 -0.3384 -0.3384 0.6109 0.6109 0.6219 0.6219 4.8925 4.8925 4.9090 4.9090 5.2425 5.2425 5.2775 5.2775 6.1467 6.1467 6.2083 6.2083 6.5032 6.5032 6.5936 6.5936 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 = 0.2000 0.6188-0.2502 ( 11403 PWs) bands (ev): -16.2238 -16.2238 -16.2114 -16.2114 -15.4508 -15.4508 -15.4176 -15.4176 -14.1359 -14.1359 -14.1029 -14.1029 -12.8956 -12.8956 -12.8912 -12.8912 -11.5311 -11.5311 -11.5157 -11.5157 -9.6631 -9.6631 -9.6453 -9.6453 -8.7611 -8.7611 -8.7365 -8.7365 -6.8558 -6.8558 -6.8438 -6.8438 -5.7831 -5.7831 -5.7184 -5.7184 -5.5410 -5.5410 -5.5311 -5.5311 -4.7490 -4.7490 -4.7073 -4.7073 -4.4330 -4.4330 -4.3892 -4.3892 -4.1217 -4.1217 -4.1123 -4.1123 -2.9937 -2.9937 -2.9174 -2.9174 -2.8750 -2.8750 -2.7991 -2.7991 -2.7144 -2.7144 -2.6799 -2.6799 -1.3964 -1.3964 -1.2975 -1.2975 -1.1592 -1.1592 -1.1130 -1.1130 -0.9700 -0.9700 -0.9390 -0.9390 -0.3811 -0.3811 -0.3350 -0.3350 0.5740 0.5740 0.6573 0.6573 4.8630 4.8630 4.9309 4.9309 5.2321 5.2321 5.2834 5.2834 6.0554 6.0554 6.3463 6.3463 6.5338 6.5338 6.5531 6.5531 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 = 0.4000-0.0000-0.0000 ( 11390 PWs) bands (ev): -16.3078 -16.3078 -16.2951 -16.2951 -15.5161 -15.5161 -15.4950 -15.4950 -14.1739 -14.1739 -14.1678 -14.1678 -12.9474 -12.9474 -12.9467 -12.9467 -11.5201 -11.5201 -11.5136 -11.5136 -9.6183 -9.6183 -9.6106 -9.6106 -8.7119 -8.7119 -8.6768 -8.6768 -6.8711 -6.8711 -6.8353 -6.8353 -5.8052 -5.8052 -5.7519 -5.7519 -5.5014 -5.5014 -5.5012 -5.5012 -4.7728 -4.7728 -4.7629 -4.7629 -4.4102 -4.4102 -4.4072 -4.4072 -3.3075 -3.3075 -3.2976 -3.2976 -2.9353 -2.9353 -2.9138 -2.9138 -2.8023 -2.8023 -2.7269 -2.7269 -2.2061 -2.2061 -2.1897 -2.1897 -1.1045 -1.1045 -1.0637 -1.0637 -1.0215 -1.0215 -0.9944 -0.9944 -0.9456 -0.9456 -0.8737 -0.8737 -0.1174 -0.1174 -0.0954 -0.0954 0.5367 0.5367 0.6028 0.6028 4.8912 4.8912 4.8987 4.8987 4.9679 4.9679 5.0257 5.0257 6.1037 6.1037 6.1046 6.1046 6.3844 6.3844 6.4884 6.4884 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 = 0.4000-0.0000 0.1428 ( 11398 PWs) bands (ev): -16.3047 -16.3047 -16.2983 -16.2983 -15.5108 -15.5108 -15.5003 -15.5003 -14.1721 -14.1721 -14.1691 -14.1691 -12.9481 -12.9481 -12.9474 -12.9474 -11.5173 -11.5173 -11.5139 -11.5139 -9.6179 -9.6179 -9.6139 -9.6139 -8.7045 -8.7045 -8.6871 -8.6871 -6.8503 -6.8503 -6.8303 -6.8303 -5.8082 -5.8082 -5.7789 -5.7789 -5.5048 -5.5048 -5.5040 -5.5040 -4.8049 -4.8049 -4.7842 -4.7842 -4.3807 -4.3807 -4.3464 -4.3464 -3.3020 -3.3020 -3.2967 -3.2967 -2.9506 -2.9506 -2.9304 -2.9304 -2.7895 -2.7895 -2.7532 -2.7532 -2.1961 -2.1961 -2.1850 -2.1850 -1.0846 -1.0846 -1.0514 -1.0514 -1.0327 -1.0327 -1.0010 -1.0010 -0.9383 -0.9383 -0.8939 -0.8939 -0.1147 -0.1147 -0.1034 -0.1034 0.5561 0.5561 0.5891 0.5891 4.8785 4.8785 4.8863 4.8863 4.9930 4.9930 5.0193 5.0193 6.1354 6.1354 6.1535 6.1535 6.3706 6.3706 6.4323 6.4323 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 = 0.4000 0.2063-0.0358 ( 11396 PWs) bands (ev): -16.2880 -16.2880 -16.2774 -16.2774 -15.4998 -15.4998 -15.4844 -15.4844 -14.1659 -14.1659 -14.1603 -14.1603 -12.9414 -12.9414 -12.9364 -12.9364 -11.5246 -11.5246 -11.5162 -11.5162 -9.6273 -9.6273 -9.6099 -9.6099 -8.7238 -8.7238 -8.6857 -8.6857 -6.8655 -6.8655 -6.8303 -6.8303 -5.8042 -5.8042 -5.7341 -5.7341 -5.5100 -5.5100 -5.5032 -5.5032 -4.7901 -4.7901 -4.7384 -4.7384 -4.4122 -4.4122 -4.3894 -4.3894 -3.5315 -3.5315 -3.5126 -3.5126 -2.9386 -2.9386 -2.9020 -2.9020 -2.8204 -2.8204 -2.7528 -2.7528 -2.3019 -2.3019 -2.2923 -2.2923 -1.1370 -1.1370 -1.0818 -1.0818 -1.0487 -1.0487 -0.9930 -0.9930 -0.9628 -0.9628 -0.9158 -0.9158 -0.1501 -0.1501 -0.1168 -0.1168 0.5815 0.5815 0.6174 0.6174 4.8829 4.8829 4.9052 4.9052 4.9705 4.9705 5.0248 5.0248 6.1159 6.1159 6.1739 6.1739 6.3657 6.3657 6.4946 6.4946 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 = 0.4000 0.2063 0.1070 ( 11392 PWs) bands (ev): -16.2881 -16.2881 -16.2773 -16.2773 -15.5016 -15.5016 -15.4826 -15.4826 -14.1679 -14.1679 -14.1581 -14.1581 -12.9410 -12.9410 -12.9371 -12.9371 -11.5232 -11.5232 -11.5171 -11.5171 -9.6279 -9.6279 -9.6091 -9.6091 -8.7244 -8.7244 -8.6860 -8.6860 -6.8602 -6.8602 -6.8340 -6.8340 -5.8027 -5.8027 -5.7389 -5.7389 -5.5083 -5.5083 -5.5021 -5.5021 -4.7699 -4.7699 -4.7584 -4.7584 -4.4207 -4.4207 -4.3787 -4.3787 -3.5356 -3.5356 -3.5144 -3.5144 -2.9489 -2.9489 -2.9252 -2.9252 -2.8025 -2.8025 -2.7281 -2.7281 -2.3067 -2.3067 -2.2931 -2.2931 -1.1149 -1.1149 -1.0891 -1.0891 -1.0405 -1.0405 -1.0039 -1.0039 -0.9593 -0.9593 -0.9316 -0.9316 -0.1525 -0.1525 -0.1159 -0.1159 0.5705 0.5705 0.6298 0.6298 4.8750 4.8750 4.9036 4.9036 4.9747 4.9747 5.0325 5.0325 6.0694 6.0694 6.1621 6.1621 6.4213 6.4213 6.5172 6.5172 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 = 0.4000 0.2063-0.1786 ( 11403 PWs) bands (ev): -16.2846 -16.2846 -16.2809 -16.2809 -15.4944 -15.4944 -15.4897 -15.4897 -14.1670 -14.1670 -14.1587 -14.1587 -12.9419 -12.9419 -12.9373 -12.9373 -11.5227 -11.5227 -11.5158 -11.5158 -9.6284 -9.6284 -9.6111 -9.6111 -8.7192 -8.7192 -8.6932 -8.6932 -6.8424 -6.8424 -6.8313 -6.8313 -5.8077 -5.8077 -5.7571 -5.7571 -5.5107 -5.5107 -5.5064 -5.5064 -4.8015 -4.8015 -4.7718 -4.7718 -4.3675 -4.3675 -4.3571 -4.3571 -3.5367 -3.5367 -3.5108 -3.5108 -2.9530 -2.9530 -2.9188 -2.9188 -2.7948 -2.7948 -2.7757 -2.7757 -2.2992 -2.2992 -2.2839 -2.2839 -1.1331 -1.1331 -1.0722 -1.0722 -1.0355 -1.0355 -0.9979 -0.9979 -0.9693 -0.9693 -0.9304 -0.9304 -0.1511 -0.1511 -0.1199 -0.1199 0.5899 0.5899 0.6134 0.6134 4.8710 4.8710 4.8939 4.8939 4.9852 4.9852 5.0212 5.0212 6.1277 6.1277 6.2233 6.2233 6.3780 6.3780 6.4573 6.4573 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 = 0.4000 0.4125-0.0716 ( 11403 PWs) bands (ev): -16.2424 -16.2424 -16.2365 -16.2365 -15.4635 -15.4635 -15.4594 -15.4594 -14.1510 -14.1510 -14.1410 -14.1410 -12.9237 -12.9237 -12.9176 -12.9176 -11.5348 -11.5348 -11.5241 -11.5241 -9.6396 -9.6396 -9.6169 -9.6169 -8.7441 -8.7441 -8.7101 -8.7101 -6.8532 -6.8532 -6.8275 -6.8275 -5.7735 -5.7735 -5.7064 -5.7064 -5.5243 -5.5243 -5.5116 -5.5116 -4.7704 -4.7704 -4.7164 -4.7164 -4.4107 -4.4107 -4.3976 -4.3976 -3.9400 -3.9400 -3.9141 -3.9141 -2.9302 -2.9302 -2.8990 -2.8990 -2.8350 -2.8350 -2.8143 -2.8143 -2.5541 -2.5541 -2.5304 -2.5304 -1.2414 -1.2414 -1.1492 -1.1492 -1.0854 -1.0854 -1.0627 -1.0627 -1.0074 -1.0074 -0.9474 -0.9474 -0.2150 -0.2150 -0.1729 -0.1729 0.6229 0.6229 0.6342 0.6342 4.8133 4.8133 4.8323 4.8323 5.0391 5.0391 5.0925 5.0925 6.1303 6.1303 6.2110 6.2110 6.3938 6.3938 6.5082 6.5082 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 = 0.4000 0.4125 0.0712 ( 11401 PWs) bands (ev): -16.2444 -16.2444 -16.2346 -16.2346 -15.4693 -15.4693 -15.4537 -15.4537 -14.1505 -14.1505 -14.1416 -14.1416 -12.9233 -12.9233 -12.9177 -12.9177 -11.5332 -11.5332 -11.5264 -11.5264 -9.6391 -9.6391 -9.6162 -9.6162 -8.7462 -8.7462 -8.7074 -8.7074 -6.8588 -6.8588 -6.8316 -6.8316 -5.7715 -5.7715 -5.7006 -5.7006 -5.5216 -5.5216 -5.5069 -5.5069 -4.7516 -4.7516 -4.7054 -4.7054 -4.4343 -4.4343 -4.4232 -4.4232 -3.9300 -3.9300 -3.9148 -3.9148 -2.9484 -2.9484 -2.9245 -2.9245 -2.8409 -2.8409 -2.7565 -2.7565 -2.5512 -2.5512 -2.5379 -2.5379 -1.2025 -1.2025 -1.1476 -1.1476 -1.1262 -1.1262 -1.0724 -1.0724 -0.9803 -0.9803 -0.9663 -0.9663 -0.2166 -0.2166 -0.1719 -0.1719 0.6126 0.6126 0.6461 0.6461 4.8143 4.8143 4.8318 4.8318 5.0511 5.0511 5.1010 5.1010 6.0484 6.0484 6.1832 6.1832 6.4482 6.4482 6.5453 6.5453 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 = 0.4000 0.4125-0.2144 ( 11400 PWs) bands (ev): -16.2431 -16.2431 -16.2358 -16.2358 -15.4689 -15.4689 -15.4541 -15.4541 -14.1534 -14.1534 -14.1384 -14.1384 -12.9235 -12.9235 -12.9181 -12.9181 -11.5337 -11.5337 -11.5249 -11.5249 -9.6397 -9.6397 -9.6164 -9.6164 -8.7441 -8.7441 -8.7115 -8.7115 -6.8453 -6.8453 -6.8344 -6.8344 -5.7729 -5.7729 -5.7097 -5.7097 -5.5208 -5.5208 -5.5120 -5.5120 -4.7562 -4.7562 -4.7261 -4.7261 -4.4197 -4.4197 -4.3882 -4.3882 -3.9431 -3.9431 -3.9219 -3.9219 -2.9511 -2.9511 -2.9090 -2.9090 -2.8357 -2.8357 -2.7717 -2.7717 -2.5602 -2.5602 -2.5278 -2.5278 -1.2236 -1.2236 -1.1418 -1.1418 -1.0994 -1.0994 -1.0759 -1.0759 -1.0101 -1.0101 -0.9451 -0.9451 -0.2174 -0.2174 -0.1725 -0.1725 0.6077 0.6077 0.6518 0.6518 4.8025 4.8025 4.8332 4.8332 5.0464 5.0464 5.0904 5.0904 6.0572 6.0572 6.2507 6.2507 6.4460 6.4460 6.5297 6.5297 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 = 0.4000 0.6188-0.1074 ( 11419 PWs) bands (ev): -16.2056 -16.2056 -16.2020 -16.2020 -15.4425 -15.4425 -15.4308 -15.4308 -14.1408 -14.1408 -14.1248 -14.1248 -12.9077 -12.9077 -12.9045 -12.9045 -11.5433 -11.5433 -11.5326 -11.5326 -9.6421 -9.6421 -9.6307 -9.6307 -8.7510 -8.7510 -8.7370 -8.7370 -6.8447 -6.8447 -6.8335 -6.8335 -5.7206 -5.7206 -5.6918 -5.6918 -5.5320 -5.5320 -5.5239 -5.5239 -4.7216 -4.7216 -4.6957 -4.6957 -4.4442 -4.4442 -4.4197 -4.4197 -4.2105 -4.2105 -4.1930 -4.1930 -2.9261 -2.9261 -2.9138 -2.9138 -2.8782 -2.8782 -2.8249 -2.8249 -2.7432 -2.7432 -2.6965 -2.6965 -1.3426 -1.3426 -1.2526 -1.2526 -1.1465 -1.1465 -1.1217 -1.1217 -1.0125 -1.0125 -0.9372 -0.9372 -0.2566 -0.2566 -0.2333 -0.2333 0.6075 0.6075 0.6417 0.6417 4.7281 4.7281 4.7687 4.7687 5.0861 5.0861 5.1174 5.1174 6.0788 6.0788 6.2645 6.2645 6.4460 6.4460 6.5048 6.5048 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 = 0.4000 0.6188 0.0354 ( 11429 PWs) bands (ev): -16.2052 -16.2052 -16.2023 -16.2023 -15.4377 -15.4377 -15.4356 -15.4356 -14.1351 -14.1351 -14.1305 -14.1305 -12.9075 -12.9075 -12.9047 -12.9047 -11.5406 -11.5406 -11.5354 -11.5354 -9.6418 -9.6418 -9.6311 -9.6311 -8.7516 -8.7516 -8.7356 -8.7356 -6.8460 -6.8460 -6.8328 -6.8328 -5.7253 -5.7253 -5.6962 -5.6962 -5.5283 -5.5283 -5.5184 -5.5184 -4.7216 -4.7216 -4.6953 -4.6953 -4.4567 -4.4567 -4.4456 -4.4456 -4.1794 -4.1794 -4.1671 -4.1671 -2.9708 -2.9708 -2.9505 -2.9505 -2.8567 -2.8567 -2.8451 -2.8451 -2.7019 -2.7019 -2.6787 -2.6787 -1.3097 -1.3097 -1.2639 -1.2639 -1.1618 -1.1618 -1.1349 -1.1349 -0.9837 -0.9837 -0.9595 -0.9595 -0.2561 -0.2561 -0.2350 -0.2350 0.6240 0.6240 0.6282 0.6282 4.7462 4.7462 4.7556 4.7556 5.1038 5.1038 5.1292 5.1292 6.0911 6.0911 6.1224 6.1224 6.4865 6.4865 6.5400 6.5400 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 = 0.4000 0.6188-0.2502 ( 11426 PWs) bands (ev): -16.2063 -16.2063 -16.2012 -16.2012 -15.4430 -15.4430 -15.4303 -15.4303 -14.1392 -14.1392 -14.1265 -14.1265 -12.9074 -12.9074 -12.9049 -12.9049 -11.5412 -11.5412 -11.5348 -11.5348 -9.6417 -9.6417 -9.6309 -9.6309 -8.7510 -8.7510 -8.7368 -8.7368 -6.8432 -6.8432 -6.8363 -6.8363 -5.7239 -5.7239 -5.6939 -5.6939 -5.5271 -5.5271 -5.5212 -5.5212 -4.7163 -4.7163 -4.6939 -4.6939 -4.4583 -4.4583 -4.4348 -4.4348 -4.1907 -4.1907 -4.1826 -4.1826 -2.9653 -2.9653 -2.9379 -2.9379 -2.8759 -2.8759 -2.8140 -2.8140 -2.7177 -2.7177 -2.6808 -2.6808 -1.3148 -1.3148 -1.2622 -1.2622 -1.1549 -1.1549 -1.1394 -1.1394 -0.9969 -0.9969 -0.9466 -0.9466 -0.2570 -0.2570 -0.2347 -0.2347 0.6106 0.6106 0.6417 0.6417 4.7326 4.7326 4.7642 4.7642 5.1045 5.1045 5.1193 5.1193 6.0456 6.0456 6.1986 6.1986 6.5032 6.5032 6.5276 6.5276 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 the Fermi energy is 3.8163 ev ! total energy = -296.62122122 Ry Harris-Foulkes estimate = -296.62122122 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -173.03926246 Ry hartree contribution = 115.41787130 Ry xc contribution = -105.56100908 Ry ewald contribution = -133.43882097 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H2C3Cl.save init_run : 18.50s CPU 9.96s WALL ( 1 calls) electrons : 326.80s CPU 198.35s WALL ( 1 calls) Called by init_run: wfcinit : 16.67s CPU 8.69s WALL ( 1 calls) potinit : 0.31s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 267.70s CPU 166.91s WALL ( 10 calls) sum_band : 54.52s CPU 28.55s WALL ( 10 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.20s CPU 0.11s WALL ( 11 calls) newd : 4.29s CPU 2.63s WALL ( 11 calls) mix_rho : 0.16s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.44s CPU 0.73s WALL ( 693 calls) cegterg : 254.24s CPU 159.91s WALL ( 330 calls) Called by sum_band: sum_band:bec : 6.90s CPU 3.49s WALL ( 330 calls) addusdens : 2.24s CPU 1.50s WALL ( 10 calls) Called by *egterg: h_psi : 184.54s CPU 105.32s WALL ( 1357 calls) s_psi : 21.27s CPU 13.36s WALL ( 1357 calls) g_psi : 0.36s CPU 0.24s WALL ( 994 calls) cdiaghg : 28.35s CPU 24.44s WALL ( 1324 calls) cegterg:over : 10.38s CPU 8.45s WALL ( 994 calls) cegterg:upda : 10.00s CPU 6.64s WALL ( 994 calls) cegterg:last : 2.00s CPU 2.02s WALL ( 330 calls) cdiaghg:chol : 1.49s CPU 1.43s WALL ( 1324 calls) cdiaghg:inve : 1.21s CPU 1.06s WALL ( 1324 calls) cdiaghg:para : 2.13s CPU 1.85s WALL ( 2648 calls) Called by h_psi: h_psi:vloc : 144.15s CPU 80.67s WALL ( 1357 calls) h_psi:vnl : 39.64s CPU 24.22s WALL ( 1357 calls) add_vuspsi : 20.43s CPU 12.35s WALL ( 1357 calls) General routines calbec : 28.08s CPU 16.43s WALL ( 1687 calls) fft : 0.48s CPU 0.24s WALL ( 325 calls) ffts : 0.08s CPU 0.05s WALL ( 84 calls) fftw : 165.10s CPU 90.81s WALL ( 448404 calls) interpolate : 0.20s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 76.81s CPU 43.86s WALL ( 448813 calls) PWSCF : 5m52.59s CPU 3m41.82s WALL This run was terminated on: 0:29:44 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=