Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:49:55 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 70 40 11 3922 1700 259 Max 71 41 12 3928 1727 265 Sum 2539 1461 419 141303 61621 9435 bravais-lattice index = 14 lattice parameter (alat) = 9.7468 a.u. unit-cell volume = 1415.6878 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 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)= 9.746829 celldm(2)= 1.033406 celldm(3)= 1.607662 celldm(4)= -0.313363 celldm(5)= -0.190312 celldm(6)= -0.089555 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.092547 1.029253 0.000000 ) a(3) = ( -0.305958 -0.533324 1.485440 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.089916 0.238254 ) b(2) = ( 0.000000 0.971578 0.348830 ) b(3) = ( 0.000000 0.000000 0.673201 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2244004), wk = 0.0266667 k( 3) = ( 0.0000000 0.1943156 0.0697660), wk = 0.0266667 k( 4) = ( 0.0000000 0.1943156 0.2941664), wk = 0.0266667 k( 5) = ( 0.0000000 0.1943156 -0.1546344), wk = 0.0266667 k( 6) = ( 0.0000000 0.3886312 0.1395320), wk = 0.0266667 k( 7) = ( 0.0000000 0.3886312 0.3639324), wk = 0.0266667 k( 8) = ( 0.0000000 0.3886312 -0.0848683), wk = 0.0266667 k( 9) = ( 0.2000000 0.0179832 0.0476508), wk = 0.0266667 k( 10) = ( 0.2000000 0.0179832 0.2720512), wk = 0.0266667 k( 11) = ( 0.2000000 0.0179832 -0.1767496), wk = 0.0266667 k( 12) = ( 0.2000000 0.2122988 0.1174168), wk = 0.0266667 k( 13) = ( 0.2000000 0.2122988 0.3418172), wk = 0.0266667 k( 14) = ( 0.2000000 0.2122988 -0.1069836), wk = 0.0266667 k( 15) = ( 0.2000000 0.4066145 0.1871828), wk = 0.0266667 k( 16) = ( 0.2000000 0.4066145 0.4115832), wk = 0.0266667 k( 17) = ( 0.2000000 0.4066145 -0.0372175), wk = 0.0266667 k( 18) = ( 0.2000000 -0.3706480 -0.0918812), wk = 0.0266667 k( 19) = ( 0.2000000 -0.3706480 0.1325191), wk = 0.0266667 k( 20) = ( 0.2000000 -0.3706480 -0.3162816), wk = 0.0266667 k( 21) = ( 0.2000000 -0.1763324 -0.0221152), wk = 0.0266667 k( 22) = ( 0.2000000 -0.1763324 0.2022852), wk = 0.0266667 k( 23) = ( 0.2000000 -0.1763324 -0.2465156), wk = 0.0266667 k( 24) = ( 0.4000000 0.0359665 0.0953016), wk = 0.0266667 k( 25) = ( 0.4000000 0.0359665 0.3197020), wk = 0.0266667 k( 26) = ( 0.4000000 0.0359665 -0.1290988), wk = 0.0266667 k( 27) = ( 0.4000000 0.2302821 0.1650676), wk = 0.0266667 k( 28) = ( 0.4000000 0.2302821 0.3894680), wk = 0.0266667 k( 29) = ( 0.4000000 0.2302821 -0.0593328), wk = 0.0266667 k( 30) = ( 0.4000000 0.4245977 0.2348336), wk = 0.0266667 k( 31) = ( 0.4000000 0.4245977 0.4592340), wk = 0.0266667 k( 32) = ( 0.4000000 0.4245977 0.0104333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.3526648 -0.0442304), wk = 0.0266667 k( 34) = ( 0.4000000 -0.3526648 0.1801699), wk = 0.0266667 k( 35) = ( 0.4000000 -0.3526648 -0.2686308), wk = 0.0266667 k( 36) = ( 0.4000000 -0.1583491 0.0255356), wk = 0.0266667 k( 37) = ( 0.4000000 -0.1583491 0.2499360), wk = 0.0266667 k( 38) = ( 0.4000000 -0.1583491 -0.1988648), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 141303 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 61621 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 438, 96) NL pseudopotentials 0.71 Mb ( 219, 212) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3928) G-vector shells 0.03 Mb ( 3928) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 438, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.62 Mb ( 212, 2, 96) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 79.99967, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 23.8 secs total energy = -338.62895647 Ry Harris-Foulkes estimate = -341.40474547 Ry estimated scf accuracy < 4.01545256 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 41.3 secs total energy = -338.56131790 Ry Harris-Foulkes estimate = -341.40724578 Ry estimated scf accuracy < 6.52252244 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 3.1 total cpu time spent up to now is 53.7 secs total energy = -339.85248064 Ry Harris-Foulkes estimate = -340.30966053 Ry estimated scf accuracy < 1.14223202 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 66.9 secs total energy = -340.10026483 Ry Harris-Foulkes estimate = -340.14080617 Ry estimated scf accuracy < 0.08334568 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 3.7 total cpu time spent up to now is 83.2 secs total energy = -340.12174338 Ry Harris-Foulkes estimate = -340.14822938 Ry estimated scf accuracy < 0.07517243 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 93.8 secs total energy = -340.13196048 Ry Harris-Foulkes estimate = -340.13329845 Ry estimated scf accuracy < 0.00261946 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 4.2 total cpu time spent up to now is 115.0 secs total energy = -340.13501866 Ry Harris-Foulkes estimate = -340.13555239 Ry estimated scf accuracy < 0.00192783 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 125.5 secs total energy = -340.13506242 Ry Harris-Foulkes estimate = -340.13515413 Ry estimated scf accuracy < 0.00028979 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 139.9 secs total energy = -340.13517701 Ry Harris-Foulkes estimate = -340.13520277 Ry estimated scf accuracy < 0.00008886 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 150.3 secs total energy = -340.13518252 Ry Harris-Foulkes estimate = -340.13518514 Ry estimated scf accuracy < 0.00000897 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.0 total cpu time spent up to now is 167.4 secs total energy = -340.13518744 Ry Harris-Foulkes estimate = -340.13518799 Ry estimated scf accuracy < 0.00000179 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 177.8 secs total energy = -340.13518754 Ry Harris-Foulkes estimate = -340.13518759 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 197.1 secs total energy = -340.13518766 Ry Harris-Foulkes estimate = -340.13518769 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 207.5 secs total energy = -340.13518765 Ry Harris-Foulkes estimate = -340.13518766 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 223.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7681 PWs) bands (ev): -27.5200 -27.5200 -27.1322 -27.1322 -20.9098 -20.9098 -20.6902 -20.6902 -19.1302 -19.1302 -18.7190 -18.7190 -17.9179 -17.9179 -17.6567 -17.6567 -16.1884 -16.1884 -15.9308 -15.9308 -12.1680 -12.1680 -11.7749 -11.7749 -8.7659 -8.7659 -8.6054 -8.6054 -8.2258 -8.2258 -7.2888 -7.2888 -6.8278 -6.8278 -6.6563 -6.6563 -6.0577 -6.0577 -5.7103 -5.7103 -5.3879 -5.3879 -4.8512 -4.8512 -4.1905 -4.1905 -3.7542 -3.7542 -3.7251 -3.7251 -3.0122 -3.0122 -2.6710 -2.6710 -2.6104 -2.6104 -2.2251 -2.2251 -2.1574 -2.1574 -1.8145 -1.8145 -1.8024 -1.8024 -1.3380 -1.3380 -0.8296 -0.8296 -0.4057 -0.4057 -0.1025 -0.1025 0.0692 0.0692 0.6764 0.6764 0.7158 0.7158 0.9103 0.9103 3.4485 3.4485 4.1249 4.1249 4.2801 4.2801 4.4322 4.4322 5.2550 5.2550 5.3771 5.3771 6.2661 6.2661 7.3502 7.3502 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 0.0000 0.0000 0.0000 0.0000 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 0.2244 ( 7699 PWs) bands (ev): -27.5200 -27.5200 -27.1323 -27.1323 -20.9330 -20.9330 -20.6685 -20.6685 -19.0538 -19.0538 -18.7191 -18.7191 -18.2096 -18.2096 -17.4096 -17.4096 -16.1913 -16.1913 -15.9545 -15.9545 -12.3343 -12.3343 -11.5666 -11.5666 -8.7422 -8.7422 -8.5855 -8.5855 -8.2370 -8.2370 -7.6258 -7.6258 -6.8701 -6.8701 -6.4853 -6.4853 -5.9788 -5.9788 -5.6779 -5.6779 -5.2202 -5.2202 -4.7396 -4.7396 -4.3145 -4.3145 -3.9023 -3.9023 -3.7018 -3.7018 -3.0565 -3.0565 -2.7825 -2.7825 -2.5553 -2.5553 -2.2166 -2.2166 -2.1741 -2.1741 -1.9232 -1.9232 -1.6259 -1.6259 -1.4007 -1.4007 -0.7185 -0.7185 -0.3612 -0.3612 -0.1587 -0.1587 0.1466 0.1466 0.6512 0.6512 0.7505 0.7505 0.8290 0.8290 3.5979 3.5979 3.9484 3.9484 4.2811 4.2811 4.4943 4.4943 5.1815 5.1815 5.3143 5.3143 6.3406 6.3406 7.2717 7.2717 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 0.0000 0.0000 0.0000 0.0000 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 0.1943 0.0698 ( 7698 PWs) bands (ev): -27.5197 -27.5197 -27.1323 -27.1323 -20.9207 -20.9207 -20.6778 -20.6778 -19.0794 -19.0794 -18.7418 -18.7418 -18.0824 -18.0824 -17.5068 -17.5068 -16.1973 -16.1973 -15.9402 -15.9402 -12.2573 -12.2573 -11.6671 -11.6671 -8.7852 -8.7852 -8.5751 -8.5751 -8.2379 -8.2379 -7.4600 -7.4600 -6.8500 -6.8500 -6.5555 -6.5555 -6.0203 -6.0203 -5.6565 -5.6565 -5.3273 -5.3273 -4.8010 -4.8010 -4.2104 -4.2104 -3.8289 -3.8289 -3.7080 -3.7080 -3.0136 -3.0136 -2.7899 -2.7899 -2.5717 -2.5717 -2.2236 -2.2236 -2.1182 -2.1182 -1.9411 -1.9411 -1.7318 -1.7318 -1.3752 -1.3752 -0.8956 -0.8956 -0.3706 -0.3706 0.0341 0.0341 0.0618 0.0618 0.7081 0.7081 0.7812 0.7812 0.8693 0.8693 3.4329 3.4329 4.1383 4.1383 4.3113 4.3113 4.4405 4.4405 5.1502 5.1502 5.4731 5.4731 6.3052 6.3052 7.6428 7.6428 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 0.0000 0.0000 0.0000 0.0000 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 0.1943 0.2942 ( 7703 PWs) bands (ev): -27.5197 -27.5197 -27.1324 -27.1324 -20.9387 -20.9387 -20.6612 -20.6612 -19.0057 -19.0057 -18.7405 -18.7405 -18.2779 -18.2779 -17.3625 -17.3625 -16.1889 -16.1889 -15.9671 -15.9671 -12.3726 -12.3726 -11.5160 -11.5160 -8.7640 -8.7640 -8.5580 -8.5580 -8.2367 -8.2367 -7.7226 -7.7226 -6.8718 -6.8718 -6.4309 -6.4309 -5.9696 -5.9696 -5.7163 -5.7163 -5.0852 -5.0852 -4.6430 -4.6430 -4.4101 -4.4101 -3.9426 -3.9426 -3.7021 -3.7021 -3.0850 -3.0850 -2.7467 -2.7467 -2.5553 -2.5553 -2.2398 -2.2398 -2.2035 -2.2035 -2.0545 -2.0545 -1.5462 -1.5462 -1.4473 -1.4473 -0.6066 -0.6066 -0.4073 -0.4073 -0.1989 -0.1989 0.2383 0.2383 0.6167 0.6167 0.7831 0.7831 0.8836 0.8836 3.5732 3.5732 3.9807 3.9807 4.3111 4.3111 4.5007 4.5007 4.9540 4.9540 5.5158 5.5158 6.4832 6.4832 7.4862 7.4862 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 0.0000 0.0000 0.0000 0.0000 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 0.1943-0.1546 ( 7704 PWs) bands (ev): -27.5198 -27.5198 -27.1323 -27.1323 -20.9150 -20.9150 -20.6832 -20.6832 -19.0985 -19.0985 -18.7422 -18.7422 -18.0000 -18.0000 -17.5802 -17.5802 -16.1894 -16.1894 -15.9382 -15.9382 -12.2185 -12.2185 -11.7179 -11.7179 -8.7876 -8.7876 -8.5786 -8.5786 -8.2320 -8.2320 -7.3702 -7.3702 -6.8504 -6.8504 -6.5962 -6.5962 -6.0401 -6.0401 -5.6730 -5.6730 -5.3842 -5.3842 -4.8276 -4.8276 -4.1601 -4.1601 -3.8134 -3.8134 -3.7155 -3.7155 -2.9813 -2.9813 -2.7351 -2.7351 -2.5398 -2.5398 -2.2794 -2.2794 -2.1250 -2.1250 -1.9751 -1.9751 -1.7605 -1.7605 -1.3496 -1.3496 -0.8321 -0.8321 -0.3308 -0.3308 -0.1831 -0.1831 0.1997 0.1997 0.6634 0.6634 0.7382 0.7382 0.9366 0.9366 3.6253 3.6253 3.9592 3.9592 4.3212 4.3212 4.4453 4.4453 4.9208 4.9208 5.6189 5.6189 6.3990 6.3990 7.5026 7.5026 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 0.0000 0.0000 0.0000 0.0000 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 0.3886 0.1395 ( 7722 PWs) bands (ev): -27.5193 -27.5193 -27.1326 -27.1326 -20.9352 -20.9352 -20.6610 -20.6610 -18.9782 -18.9782 -18.7844 -18.7844 -18.2542 -18.2542 -17.3798 -17.3798 -16.1900 -16.1900 -15.9680 -15.9680 -12.3606 -12.3606 -11.5347 -11.5347 -8.8066 -8.8066 -8.5363 -8.5363 -8.2432 -8.2432 -7.6903 -7.6903 -6.8661 -6.8661 -6.4297 -6.4297 -5.9853 -5.9853 -5.6987 -5.6987 -5.0813 -5.0813 -4.6741 -4.6741 -4.3360 -4.3360 -3.9312 -3.9312 -3.6834 -3.6834 -3.0821 -3.0821 -2.7530 -2.7530 -2.5441 -2.5441 -2.3334 -2.3334 -2.1974 -2.1974 -2.0934 -2.0934 -1.5980 -1.5980 -1.4534 -1.4534 -0.6658 -0.6658 -0.4040 -0.4040 -0.1517 -0.1517 0.2924 0.2924 0.6138 0.6138 0.8535 0.8535 0.9662 0.9662 3.3952 3.3952 4.1682 4.1682 4.3839 4.3839 4.4491 4.4491 5.0386 5.0386 5.4775 5.4775 6.7365 6.7365 7.9531 7.9531 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 0.0000 0.0000 0.0000 0.0000 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 0.3886 0.3639 ( 7719 PWs) bands (ev): -27.5193 -27.5193 -27.1325 -27.1325 -20.9258 -20.9258 -20.6697 -20.6697 -19.0238 -19.0238 -18.7848 -18.7848 -18.1414 -18.1414 -17.4613 -17.4613 -16.1907 -16.1907 -15.9550 -15.9550 -12.3030 -12.3030 -11.6141 -11.6141 -8.8131 -8.8131 -8.5440 -8.5440 -8.2441 -8.2441 -7.5439 -7.5439 -6.8632 -6.8632 -6.4955 -6.4955 -6.0213 -6.0213 -5.6503 -5.6503 -5.2578 -5.2578 -4.7695 -4.7695 -4.1784 -4.1784 -3.8836 -3.8836 -3.7041 -3.7041 -2.9978 -2.9978 -2.7716 -2.7716 -2.5237 -2.5237 -2.3207 -2.3207 -2.1790 -2.1790 -2.0783 -2.0783 -1.7080 -1.7080 -1.3996 -1.3996 -0.7752 -0.7752 -0.3406 -0.3406 -0.1651 -0.1651 0.3033 0.3033 0.6297 0.6297 0.8231 0.8231 0.9816 0.9816 3.5746 3.5746 4.0157 4.0157 4.3746 4.3746 4.4488 4.4488 4.7806 4.7806 5.6516 5.6516 6.9185 6.9185 7.9513 7.9513 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 0.0000 0.0000 0.0000 0.0000 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 0.3886-0.0849 ( 7707 PWs) bands (ev): -27.5193 -27.5193 -27.1325 -27.1325 -20.9109 -20.9109 -20.6835 -20.6835 -19.0761 -19.0761 -18.7854 -18.7854 -17.9431 -17.9431 -17.6224 -17.6224 -16.2023 -16.2023 -15.9319 -15.9319 -12.1817 -12.1817 -11.7632 -11.7632 -8.8258 -8.8258 -8.5567 -8.5567 -8.2359 -8.2359 -7.3239 -7.3239 -6.8097 -6.8097 -6.6334 -6.6334 -6.0636 -6.0636 -5.7035 -5.7035 -5.3531 -5.3531 -4.8357 -4.8357 -4.0947 -4.0947 -3.7890 -3.7890 -3.7365 -3.7365 -2.9637 -2.9637 -2.7014 -2.7014 -2.5920 -2.5920 -2.2465 -2.2465 -2.1375 -2.1375 -1.9892 -1.9892 -1.8375 -1.8375 -1.3840 -1.3840 -0.9989 -0.9989 -0.3633 -0.3633 0.0469 0.0469 0.1684 0.1684 0.7596 0.7596 0.8032 0.8032 0.9322 0.9322 3.6105 3.6105 3.9962 3.9962 4.3843 4.3843 4.4033 4.4033 4.7870 4.7870 5.6833 5.6833 6.8688 6.8688 7.8476 7.8476 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 0.0000 0.0000 0.0000 0.0000 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 0.0180 0.0477 ( 7691 PWs) bands (ev): -27.4983 -27.4983 -27.1553 -27.1553 -20.9165 -20.9165 -20.6845 -20.6845 -19.1040 -19.1040 -18.7235 -18.7235 -17.9441 -17.9441 -17.6714 -17.6714 -16.1905 -16.1905 -15.9285 -15.9285 -12.1903 -12.1903 -11.6968 -11.6968 -8.7659 -8.7659 -8.5331 -8.5331 -8.1835 -8.1835 -7.3742 -7.3742 -6.9188 -6.9188 -6.5536 -6.5536 -6.0880 -6.0880 -5.6616 -5.6616 -5.4123 -5.4123 -4.9073 -4.9073 -4.2407 -4.2407 -3.8613 -3.8613 -3.6733 -3.6733 -3.0322 -3.0322 -2.7199 -2.7199 -2.5252 -2.5252 -2.2457 -2.2457 -2.1621 -2.1621 -1.8194 -1.8194 -1.7797 -1.7797 -1.3728 -1.3728 -0.7656 -0.7656 -0.4418 -0.4418 -0.1732 -0.1732 0.1543 0.1543 0.6679 0.6679 0.7254 0.7254 0.9578 0.9578 3.4409 3.4409 4.0357 4.0357 4.3435 4.3435 4.4579 4.4579 5.3404 5.3404 5.4991 5.4991 6.3256 6.3256 7.2989 7.2989 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 0.0000 0.0000 0.0000 0.0000 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 0.0180 0.2721 ( 7696 PWs) bands (ev): -27.4983 -27.4983 -27.1553 -27.1553 -20.9386 -20.9386 -20.6635 -20.6635 -19.0224 -19.0224 -18.7244 -18.7244 -18.2391 -18.2391 -17.4256 -17.4256 -16.1936 -16.1936 -15.9512 -15.9512 -12.3414 -12.3414 -11.5021 -11.5021 -8.7514 -8.7514 -8.5259 -8.5259 -8.1870 -8.1870 -7.6607 -7.6607 -6.9456 -6.9456 -6.3763 -6.3763 -6.0445 -6.0445 -5.7071 -5.7071 -5.2064 -5.2064 -4.7657 -4.7657 -4.3808 -4.3808 -4.0119 -4.0119 -3.6512 -3.6512 -3.0962 -3.0962 -2.7346 -2.7346 -2.5329 -2.5329 -2.2542 -2.2542 -2.1209 -2.1209 -1.9273 -1.9273 -1.6764 -1.6764 -1.4169 -1.4169 -0.6406 -0.6406 -0.4279 -0.4279 -0.1288 -0.1288 0.1298 0.1298 0.6583 0.6583 0.7328 0.7328 0.9055 0.9055 3.6633 3.6633 3.8442 3.8442 4.2978 4.2978 4.4893 4.4893 5.2466 5.2466 5.4746 5.4746 6.3904 6.3904 7.2406 7.2406 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 0.0000 0.0000 0.0000 0.0000 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 0.0180-0.1767 ( 7702 PWs) bands (ev): -27.4983 -27.4983 -27.1553 -27.1553 -20.9315 -20.9315 -20.6690 -20.6690 -19.0452 -19.0452 -18.7246 -18.7246 -18.2093 -18.2093 -17.4310 -17.4310 -16.1843 -16.1843 -15.9609 -15.9609 -12.3014 -12.3014 -11.5851 -11.5851 -8.6985 -8.6985 -8.5804 -8.5804 -8.1799 -8.1799 -7.3715 -7.3715 -6.9760 -6.9760 -6.6926 -6.6926 -5.9585 -5.9585 -5.7396 -5.7396 -5.1902 -5.1902 -4.8220 -4.8220 -4.3602 -4.3602 -4.0118 -4.0118 -3.6421 -3.6421 -2.9875 -2.9875 -2.7817 -2.7817 -2.5646 -2.5646 -2.2806 -2.2806 -2.0851 -2.0851 -1.8772 -1.8772 -1.5655 -1.5655 -1.4560 -1.4560 -0.7404 -0.7404 -0.4203 -0.4203 -0.3056 -0.3056 0.2921 0.2921 0.6896 0.6896 0.7769 0.7769 0.8115 0.8115 3.5261 3.5261 4.0285 4.0285 4.2777 4.2777 4.4548 4.4548 5.1712 5.1712 5.5660 5.5660 6.4571 6.4571 7.2217 7.2217 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 0.0000 0.0000 0.0000 0.0000 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 0.2123 0.1174 ( 7692 PWs) bands (ev): -27.4979 -27.4979 -27.1555 -27.1555 -20.9291 -20.9291 -20.6707 -20.6707 -19.0424 -19.0424 -18.7486 -18.7486 -18.1194 -18.1194 -17.5194 -17.5194 -16.2027 -16.2027 -15.9345 -15.9345 -12.2834 -12.2834 -11.5715 -11.5715 -8.8045 -8.8045 -8.4895 -8.4895 -8.1946 -8.1946 -7.5934 -7.5934 -6.9349 -6.9349 -6.3568 -6.3568 -6.0841 -6.0841 -5.6389 -5.6389 -5.3466 -5.3466 -4.8322 -4.8322 -4.2760 -4.2760 -3.9336 -3.9336 -3.6813 -3.6813 -3.0846 -3.0846 -2.7199 -2.7199 -2.5227 -2.5227 -2.2146 -2.2146 -2.1263 -2.1263 -1.9878 -1.9878 -1.7317 -1.7317 -1.4454 -1.4454 -0.7929 -0.7929 -0.2666 -0.2666 -0.0524 -0.0524 0.0135 0.0135 0.7127 0.7127 0.7728 0.7728 0.9676 0.9676 3.3992 3.3992 4.0681 4.0681 4.3796 4.3796 4.4384 4.4384 5.2254 5.2254 5.5854 5.5854 6.3725 6.3725 7.5746 7.5746 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 0.0000 0.0000 0.0000 0.0000 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 0.2123 0.3418 ( 7689 PWs) bands (ev): -27.4979 -27.4979 -27.1555 -27.1555 -20.9389 -20.9389 -20.6602 -20.6602 -18.9884 -18.9884 -18.7502 -18.7502 -18.2849 -18.2849 -17.3814 -17.3814 -16.1843 -16.1843 -15.9711 -15.9711 -12.3515 -12.3515 -11.5139 -11.5139 -8.7356 -8.7356 -8.5451 -8.5451 -8.1844 -8.1844 -7.5551 -7.5551 -6.9670 -6.9670 -6.5221 -6.5221 -5.9657 -5.9657 -5.7899 -5.7899 -5.0582 -5.0582 -4.7251 -4.7251 -4.4621 -4.4621 -4.0445 -4.0445 -3.6451 -3.6451 -3.0539 -3.0539 -2.7191 -2.7191 -2.5572 -2.5572 -2.2805 -2.2805 -2.1407 -2.1407 -1.9633 -1.9633 -1.5497 -1.5497 -1.5038 -1.5038 -0.5956 -0.5956 -0.5006 -0.5006 -0.2592 -0.2592 0.3099 0.3099 0.6700 0.6700 0.8004 0.8004 0.8896 0.8896 3.6313 3.6313 3.8904 3.8904 4.3409 4.3409 4.4554 4.4554 4.9696 4.9696 5.7490 5.7490 6.4952 6.4952 7.4432 7.4432 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 0.0000 0.0000 0.0000 0.0000 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 0.2123-0.1070 ( 7691 PWs) bands (ev): -27.4980 -27.4980 -27.1555 -27.1555 -20.9172 -20.9172 -20.6810 -20.6810 -19.0786 -19.0786 -18.7511 -18.7511 -18.0054 -18.0054 -17.6038 -17.6038 -16.1873 -16.1873 -15.9408 -15.9408 -12.2002 -12.2002 -11.7024 -11.7024 -8.7720 -8.7720 -8.5213 -8.5213 -8.1877 -8.1877 -7.2516 -7.2516 -6.8858 -6.8858 -6.7713 -6.7713 -6.0531 -6.0531 -5.6743 -5.6743 -5.3368 -5.3368 -4.9044 -4.9044 -4.2216 -4.2216 -3.9156 -3.9156 -3.6872 -3.6872 -2.9659 -2.9659 -2.7288 -2.7288 -2.5205 -2.5205 -2.2952 -2.2952 -2.1179 -2.1179 -1.8865 -1.8865 -1.7127 -1.7127 -1.4094 -1.4094 -0.8957 -0.8957 -0.3581 -0.3581 -0.2499 -0.2499 0.3403 0.3403 0.6784 0.6784 0.7626 0.7626 0.9299 0.9299 3.5366 3.5366 4.0231 4.0231 4.3339 4.3339 4.4123 4.4123 4.9742 4.9742 5.7775 5.7775 6.4639 6.4639 7.4588 7.4588 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 0.0000 0.0000 0.0000 0.0000 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 0.4066 0.1872 ( 7709 PWs) bands (ev): -27.4977 -27.4977 -27.1555 -27.1555 -20.9390 -20.9390 -20.6574 -20.6574 -18.9495 -18.9495 -18.7893 -18.7893 -18.2791 -18.2791 -17.3973 -17.3973 -16.1911 -16.1911 -15.9663 -15.9663 -12.3579 -12.3579 -11.4926 -11.4926 -8.7985 -8.7985 -8.4993 -8.4993 -8.1902 -8.1902 -7.6560 -7.6560 -6.9511 -6.9511 -6.3862 -6.3862 -6.0349 -6.0349 -5.7336 -5.7336 -5.0623 -5.0623 -4.6898 -4.6898 -4.4336 -4.4336 -4.0366 -4.0366 -3.6559 -3.6559 -3.0820 -3.0820 -2.7093 -2.7093 -2.5454 -2.5454 -2.2832 -2.2832 -2.2295 -2.2295 -2.0222 -2.0222 -1.6205 -1.6205 -1.5129 -1.5129 -0.6542 -0.6542 -0.4179 -0.4179 -0.1453 -0.1453 0.2827 0.2827 0.6658 0.6658 0.8435 0.8435 1.0047 1.0047 3.3981 3.3981 4.1359 4.1359 4.3815 4.3815 4.4506 4.4506 5.1298 5.1298 5.5437 5.5437 6.8546 6.8546 7.8837 7.8837 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 0.0000 0.0000 0.0000 0.0000 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 0.4066 0.4116 ( 7714 PWs) bands (ev): -27.4977 -27.4977 -27.1555 -27.1555 -20.9251 -20.9251 -20.6698 -20.6698 -19.0128 -19.0128 -18.7906 -18.7906 -18.1409 -18.1409 -17.4840 -17.4840 -16.1844 -16.1844 -15.9617 -15.9617 -12.2692 -12.2692 -11.6317 -11.6317 -8.7610 -8.7610 -8.5413 -8.5413 -8.1918 -8.1918 -7.2833 -7.2833 -6.9539 -6.9539 -6.7431 -6.7431 -5.9950 -5.9950 -5.7139 -5.7139 -5.2050 -5.2050 -4.8573 -4.8573 -4.2190 -4.2190 -3.9843 -3.9843 -3.6692 -3.6692 -2.9569 -2.9569 -2.7777 -2.7777 -2.5340 -2.5340 -2.3453 -2.3453 -2.0735 -2.0735 -1.9860 -1.9860 -1.6731 -1.6731 -1.4657 -1.4657 -0.9133 -0.9133 -0.4716 -0.4716 -0.0756 -0.0756 0.4407 0.4407 0.6661 0.6661 0.8204 0.8204 0.9472 0.9472 3.6598 3.6598 3.9366 3.9366 4.3860 4.3860 4.4081 4.4081 4.8241 4.8241 5.7861 5.7861 7.0027 7.0027 7.8843 7.8843 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 0.0000 0.0000 0.0000 0.0000 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 0.4066-0.0372 ( 7711 PWs) bands (ev): -27.4977 -27.4977 -27.1555 -27.1555 -20.9191 -20.9191 -20.6768 -20.6768 -19.0440 -19.0440 -18.7899 -18.7899 -17.9780 -17.9780 -17.6337 -17.6337 -16.2068 -16.2068 -15.9278 -15.9278 -12.2152 -12.2152 -11.6662 -11.6662 -8.8233 -8.8233 -8.4850 -8.4850 -8.1978 -8.1978 -7.4569 -7.4569 -6.9275 -6.9275 -6.4401 -6.4401 -6.1024 -6.1024 -5.6407 -5.6407 -5.3851 -5.3851 -4.8874 -4.8874 -4.1652 -4.1652 -3.8947 -3.8947 -3.7015 -3.7015 -3.0135 -3.0135 -2.7430 -2.7430 -2.5048 -2.5048 -2.1863 -2.1863 -2.1661 -2.1661 -2.0043 -2.0043 -1.8364 -1.8364 -1.4566 -1.4566 -0.9131 -0.9131 -0.2878 -0.2878 -0.0048 -0.0048 0.1416 0.1416 0.7499 0.7499 0.8140 0.8140 1.0054 1.0054 3.5345 3.5345 4.0535 4.0535 4.3557 4.3557 4.4240 4.4240 4.9100 4.9100 5.7135 5.7135 6.9589 6.9589 7.7581 7.7581 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3706-0.0919 ( 7706 PWs) bands (ev): -27.4978 -27.4978 -27.1553 -27.1553 -20.9345 -20.9345 -20.6609 -20.6609 -18.9737 -18.9737 -18.7811 -18.7811 -18.2588 -18.2588 -17.4006 -17.4006 -16.1824 -16.1824 -15.9751 -15.9751 -12.3337 -12.3337 -11.5459 -11.5459 -8.7515 -8.7515 -8.5537 -8.5537 -8.1831 -8.1831 -7.4743 -7.4743 -6.9695 -6.9695 -6.6011 -6.6011 -5.9488 -5.9488 -5.7599 -5.7599 -5.0647 -5.0647 -4.7710 -4.7710 -4.3540 -4.3540 -4.0370 -4.0370 -3.6344 -3.6344 -3.0008 -3.0008 -2.7796 -2.7796 -2.5916 -2.5916 -2.4073 -2.4073 -2.0612 -2.0612 -1.9437 -1.9437 -1.6177 -1.6177 -1.5163 -1.5163 -0.8000 -0.8000 -0.5367 -0.5367 -0.0264 -0.0264 0.4294 0.4294 0.6283 0.6283 0.8497 0.8497 0.9238 0.9238 3.4380 3.4380 4.1465 4.1465 4.3350 4.3350 4.4664 4.4664 5.1515 5.1515 5.5444 5.5444 6.8572 6.8572 8.0036 8.0036 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3706 0.1325 ( 7702 PWs) bands (ev): -27.4979 -27.4979 -27.1553 -27.1553 -20.9155 -20.9155 -20.6798 -20.6798 -19.0583 -19.0583 -18.7826 -18.7826 -17.9597 -17.9597 -17.6444 -17.6444 -16.2029 -16.2029 -15.9315 -15.9315 -12.1833 -12.1833 -11.7179 -11.7179 -8.7846 -8.7846 -8.5305 -8.5305 -8.1938 -8.1938 -7.2997 -7.2997 -6.9042 -6.9042 -6.6538 -6.6538 -6.0639 -6.0639 -5.6797 -5.6797 -5.3579 -5.3579 -4.9027 -4.9027 -4.1414 -4.1414 -3.8849 -3.8849 -3.6740 -3.6740 -2.9929 -2.9929 -2.7760 -2.7760 -2.5105 -2.5105 -2.2477 -2.2477 -2.1482 -2.1482 -1.9801 -1.9801 -1.7875 -1.7875 -1.4269 -1.4269 -0.9681 -0.9681 -0.3861 -0.3861 0.0612 0.0612 0.1705 0.1705 0.7685 0.7685 0.7872 0.7872 0.9826 0.9826 3.7097 3.7097 3.9188 3.9188 4.3264 4.3264 4.4436 4.4436 4.8884 4.8884 5.7415 5.7415 6.9995 6.9995 7.9343 7.9343 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3706-0.3163 ( 7727 PWs) bands (ev): -27.4978 -27.4978 -27.1554 -27.1554 -20.9332 -20.9332 -20.6636 -20.6636 -18.9923 -18.9923 -18.7835 -18.7835 -18.1773 -18.1773 -17.4772 -17.4772 -16.1956 -16.1956 -15.9496 -15.9496 -12.3211 -12.3211 -11.5312 -11.5312 -8.8109 -8.8109 -8.4905 -8.4905 -8.1958 -8.1958 -7.6383 -7.6383 -6.9412 -6.9412 -6.3401 -6.3401 -6.0813 -6.0813 -5.6506 -5.6506 -5.2507 -5.2507 -4.7964 -4.7964 -4.2633 -4.2633 -3.9848 -3.9848 -3.6541 -3.6541 -3.0684 -3.0684 -2.7710 -2.7710 -2.4980 -2.4980 -2.2898 -2.2898 -2.1978 -2.1978 -2.0370 -2.0370 -1.7388 -1.7388 -1.4346 -1.4346 -0.7204 -0.7204 -0.3079 -0.3079 -0.1384 -0.1384 0.2360 0.2360 0.6636 0.6636 0.8227 0.8227 1.0182 1.0182 3.5201 3.5201 4.0786 4.0786 4.3063 4.3063 4.4839 4.4839 4.9947 4.9947 5.6148 5.6148 7.0202 7.0202 7.9525 7.9525 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1763-0.0221 ( 7698 PWs) bands (ev): -27.4983 -27.4983 -27.1552 -27.1552 -20.9209 -20.9209 -20.6773 -20.6773 -19.0710 -19.0710 -18.7394 -18.7394 -18.0872 -18.0872 -17.5309 -17.5309 -16.1930 -16.1930 -15.9442 -15.9442 -12.2267 -12.2267 -11.6746 -11.6746 -8.7251 -8.7251 -8.5782 -8.5782 -8.1830 -8.1830 -7.2303 -7.2303 -6.9051 -6.9051 -6.8220 -6.8220 -5.9998 -5.9998 -5.6952 -5.6952 -5.2973 -5.2973 -4.8765 -4.8765 -4.2502 -4.2502 -3.9280 -3.9280 -3.6468 -3.6468 -2.9732 -2.9732 -2.7831 -2.7831 -2.5958 -2.5958 -2.2797 -2.2797 -2.0878 -2.0878 -1.8814 -1.8814 -1.6715 -1.6715 -1.4173 -1.4173 -0.9098 -0.9098 -0.4573 -0.4573 -0.0622 -0.0622 0.2165 0.2165 0.7312 0.7312 0.7593 0.7593 0.8993 0.8993 3.4702 3.4702 4.0849 4.0849 4.3266 4.3266 4.4596 4.4596 5.2823 5.2823 5.5068 5.5068 6.4650 6.4650 7.5474 7.5474 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1763 0.2023 ( 7719 PWs) bands (ev): -27.4983 -27.4983 -27.1552 -27.1552 -20.9239 -20.9239 -20.6759 -20.6759 -19.0685 -19.0685 -18.7415 -18.7415 -18.0377 -18.0377 -17.5927 -17.5927 -16.1943 -16.1943 -15.9328 -15.9328 -12.2520 -12.2520 -11.6154 -11.6154 -8.7784 -8.7784 -8.5238 -8.5238 -8.1910 -8.1910 -7.5247 -7.5247 -6.9326 -6.9326 -6.3942 -6.3942 -6.0846 -6.0846 -5.6253 -5.6253 -5.4356 -5.4356 -4.8677 -4.8677 -4.2094 -4.2094 -3.9026 -3.9026 -3.6538 -3.6538 -3.0657 -3.0657 -2.7798 -2.7798 -2.4797 -2.4797 -2.2421 -2.2421 -2.0950 -2.0950 -2.0344 -2.0344 -1.7996 -1.7996 -1.3624 -1.3624 -0.7372 -0.7372 -0.3814 -0.3814 -0.0570 -0.0570 0.0960 0.0960 0.6629 0.6629 0.7405 0.7405 0.9913 0.9913 3.7111 3.7111 3.8660 3.8660 4.2988 4.2988 4.4823 4.4823 5.0898 5.0898 5.5938 5.5938 6.5808 6.5808 7.4467 7.4467 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1763-0.2465 ( 7736 PWs) bands (ev): -27.4982 -27.4982 -27.1553 -27.1553 -20.9406 -20.9406 -20.6590 -20.6590 -18.9890 -18.9890 -18.7404 -18.7404 -18.2947 -18.2947 -17.3814 -17.3814 -16.1853 -16.1853 -15.9697 -15.9697 -12.3615 -12.3615 -11.4933 -11.4933 -8.7402 -8.7402 -8.5435 -8.5435 -8.1780 -8.1780 -7.6266 -7.6266 -6.9596 -6.9596 -6.4719 -6.4719 -5.9909 -5.9909 -5.7395 -5.7395 -5.0775 -5.0775 -4.6891 -4.6891 -4.4731 -4.4731 -4.0565 -4.0565 -3.6419 -3.6419 -3.0498 -3.0498 -2.7631 -2.7631 -2.5691 -2.5691 -2.3418 -2.3418 -2.0478 -2.0478 -1.9780 -1.9780 -1.6001 -1.6001 -1.4636 -1.4636 -0.6588 -0.6588 -0.5393 -0.5393 -0.0851 -0.0851 0.3243 0.3243 0.6169 0.6169 0.7666 0.7666 0.8923 0.8923 3.5207 3.5207 4.0595 4.0595 4.2735 4.2735 4.4869 4.4869 5.2119 5.2119 5.4570 5.4570 6.6527 6.6527 7.4339 7.4339 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 0.0000 0.0000 0.0000 0.0000 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 0.0360 0.0953 ( 7662 PWs) bands (ev): -27.4551 -27.4551 -27.2007 -27.2007 -20.9256 -20.9256 -20.6772 -20.6772 -19.0552 -19.0552 -18.7353 -18.7353 -17.9877 -17.9877 -17.6950 -17.6950 -16.1938 -16.1938 -15.9251 -15.9251 -12.2136 -12.2136 -11.5804 -11.5804 -8.7680 -8.7680 -8.4501 -8.4501 -8.0174 -8.0174 -7.4712 -7.4712 -7.1819 -7.1819 -6.3413 -6.3413 -6.1335 -6.1335 -5.6066 -5.6066 -5.5130 -5.5130 -4.9121 -4.9121 -4.3138 -4.3138 -4.0807 -4.0807 -3.5686 -3.5686 -3.0598 -3.0598 -2.8124 -2.8124 -2.4055 -2.4055 -2.2774 -2.2774 -2.1759 -2.1759 -1.7761 -1.7761 -1.7453 -1.7453 -1.4822 -1.4822 -0.6739 -0.6739 -0.4621 -0.4621 -0.1219 -0.1219 0.1224 0.1224 0.6382 0.6382 0.7427 0.7427 1.0412 1.0412 3.3950 3.3950 3.9845 3.9845 4.3940 4.3940 4.4608 4.4608 5.5411 5.5411 5.7379 5.7379 6.4519 6.4519 7.0431 7.0431 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 0.0000 0.0000 0.0000 0.0000 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 0.0360 0.3197 ( 7682 PWs) bands (ev): -27.4552 -27.4552 -27.2007 -27.2007 -20.9400 -20.9400 -20.6615 -20.6615 -18.9867 -18.9867 -18.7425 -18.7425 -18.2547 -18.2547 -17.4576 -17.4576 -16.1876 -16.1876 -15.9559 -15.9559 -12.3152 -12.3152 -11.4791 -11.4791 -8.7155 -8.7155 -8.5017 -8.5017 -8.0293 -8.0293 -7.4584 -7.4584 -7.1537 -7.1537 -6.5068 -6.5068 -6.0825 -6.0825 -5.7384 -5.7384 -5.1820 -5.1820 -4.7974 -4.7974 -4.4701 -4.4701 -4.2409 -4.2409 -3.5089 -3.5089 -3.0761 -3.0761 -2.7691 -2.7691 -2.5489 -2.5489 -2.3157 -2.3157 -2.0222 -2.0222 -1.7803 -1.7803 -1.7023 -1.7023 -1.4641 -1.4641 -0.6068 -0.6068 -0.4951 -0.4951 -0.3141 -0.3141 0.3012 0.3012 0.6666 0.6666 0.7393 0.7393 0.9467 0.9467 3.5502 3.5502 3.9405 3.9405 4.3273 4.3273 4.4206 4.4206 5.3399 5.3399 5.8418 5.8418 6.5636 6.5636 7.0325 7.0325 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 0.0000 0.0000 0.0000 0.0000 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 0.0360-0.1291 ( 7680 PWs) bands (ev): -27.4552 -27.4552 -27.2007 -27.2007 -20.9358 -20.9358 -20.6646 -20.6646 -19.0028 -19.0028 -18.7421 -18.7421 -18.2344 -18.2344 -17.4614 -17.4614 -16.1815 -16.1815 -15.9623 -15.9623 -12.2906 -12.2906 -11.5312 -11.5312 -8.6742 -8.6742 -8.5415 -8.5415 -8.0152 -8.0152 -7.2041 -7.2041 -7.1797 -7.1797 -6.7897 -6.7897 -6.0297 -6.0297 -5.7519 -5.7519 -5.1660 -5.1660 -4.8423 -4.8423 -4.4627 -4.4627 -4.2201 -4.2201 -3.5085 -3.5085 -3.0205 -3.0205 -2.7651 -2.7651 -2.5936 -2.5936 -2.3166 -2.3166 -2.0469 -2.0469 -1.7665 -1.7665 -1.6058 -1.6058 -1.4492 -1.4492 -0.6826 -0.6826 -0.4717 -0.4717 -0.4305 -0.4305 0.3850 0.3850 0.6980 0.6980 0.7595 0.7595 0.8824 0.8824 3.5010 3.5010 4.0294 4.0294 4.2941 4.2941 4.4170 4.4170 5.3011 5.3011 5.8885 5.8885 6.6082 6.6082 7.0299 7.0299 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 0.0000 0.0000 0.0000 0.0000 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 0.2303 0.1651 ( 7698 PWs) bands (ev): -27.4550 -27.4550 -27.2007 -27.2007 -20.9335 -20.9335 -20.6670 -20.6670 -19.0041 -19.0041 -18.7565 -18.7565 -18.1474 -18.1474 -17.5514 -17.5514 -16.2017 -16.2017 -15.9352 -15.9352 -12.2705 -12.2705 -11.5169 -11.5169 -8.7748 -8.7748 -8.4541 -8.4541 -8.0276 -8.0276 -7.5152 -7.5152 -7.1654 -7.1654 -6.3413 -6.3413 -6.1375 -6.1375 -5.6680 -5.6680 -5.3431 -5.3431 -4.8479 -4.8479 -4.3563 -4.3563 -4.1558 -4.1558 -3.5674 -3.5674 -3.0835 -3.0835 -2.7860 -2.7860 -2.4826 -2.4826 -2.2579 -2.2579 -2.0732 -2.0732 -1.8892 -1.8892 -1.6964 -1.6964 -1.5438 -1.5438 -0.7802 -0.7802 -0.2556 -0.2556 -0.1743 -0.1743 0.1284 0.1284 0.7075 0.7075 0.7606 0.7606 1.0458 1.0458 3.3908 3.3908 4.0306 4.0306 4.4032 4.4032 4.4331 4.4331 5.4564 5.4564 5.7022 5.7022 6.6310 6.6310 7.2755 7.2755 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 0.0000 0.0000 0.0000 0.0000 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 0.2303 0.3895 ( 7680 PWs) bands (ev): -27.4550 -27.4550 -27.2007 -27.2007 -20.9405 -20.9405 -20.6578 -20.6578 -18.9519 -18.9519 -18.7683 -18.7683 -18.3017 -18.3017 -17.4129 -17.4129 -16.1765 -16.1765 -15.9774 -15.9774 -12.3274 -12.3274 -11.4913 -11.4913 -8.6678 -8.6678 -8.5596 -8.5596 -8.0229 -8.0229 -7.2598 -7.2598 -7.1674 -7.1674 -6.7621 -6.7621 -5.9636 -5.9636 -5.8373 -5.8373 -5.0395 -5.0395 -4.7491 -4.7491 -4.5753 -4.5753 -4.2552 -4.2552 -3.4990 -3.4990 -3.0477 -3.0477 -2.7497 -2.7497 -2.6161 -2.6161 -2.3416 -2.3416 -1.9568 -1.9568 -1.8494 -1.8494 -1.6210 -1.6210 -1.4769 -1.4769 -0.7119 -0.7119 -0.5990 -0.5990 -0.2378 -0.2378 0.4540 0.4540 0.7009 0.7009 0.8028 0.8028 0.8739 0.8739 3.5744 3.5744 3.9606 3.9606 4.3295 4.3295 4.4124 4.4124 5.1777 5.1777 5.9234 5.9234 6.7350 6.7350 7.2150 7.2150 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 0.0000 0.0000 0.0000 0.0000 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 0.2303-0.0593 ( 7696 PWs) bands (ev): -27.4550 -27.4550 -27.2007 -27.2007 -20.9264 -20.9264 -20.6735 -20.6735 -19.0297 -19.0297 -18.7620 -18.7620 -18.0464 -18.0464 -17.6308 -17.6308 -16.1908 -16.1908 -15.9372 -15.9372 -12.2244 -12.2244 -11.5877 -11.5877 -8.7498 -8.7498 -8.4763 -8.4763 -8.0129 -8.0129 -7.3690 -7.3690 -7.1892 -7.1892 -6.4917 -6.4917 -6.1349 -6.1349 -5.6274 -5.6274 -5.3733 -5.3733 -4.9180 -4.9180 -4.3139 -4.3139 -4.1250 -4.1250 -3.5583 -3.5583 -3.0486 -3.0486 -2.8168 -2.8168 -2.4514 -2.4514 -2.2975 -2.2975 -2.1016 -2.1016 -1.7936 -1.7936 -1.7165 -1.7165 -1.4984 -1.4984 -0.8534 -0.8534 -0.3385 -0.3385 -0.2205 -0.2205 0.3184 0.3184 0.6587 0.6587 0.7785 0.7785 1.0042 1.0042 3.4952 3.4952 4.0369 4.0369 4.3420 4.3420 4.3872 4.3872 5.2315 5.2315 5.8700 5.8700 6.7369 6.7369 7.2408 7.2408 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 0.0000 0.0000 0.0000 0.0000 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 0.4246 0.2348 ( 7702 PWs) bands (ev): -27.4549 -27.4549 -27.2004 -27.2004 -20.9402 -20.9402 -20.6557 -20.6557 -18.9177 -18.9177 -18.7995 -18.7995 -18.2973 -18.2973 -17.4295 -17.4295 -16.1836 -16.1836 -15.9730 -15.9730 -12.3303 -12.3303 -11.4778 -11.4778 -8.7260 -8.7260 -8.5276 -8.5276 -8.0209 -8.0209 -7.3997 -7.3997 -7.1569 -7.1569 -6.6008 -6.6008 -6.0268 -6.0268 -5.7685 -5.7685 -5.0490 -5.0490 -4.7265 -4.7265 -4.5203 -4.5203 -4.2504 -4.2504 -3.5450 -3.5450 -3.0526 -3.0526 -2.7603 -2.7603 -2.6091 -2.6091 -2.3125 -2.3125 -2.0097 -2.0097 -1.8847 -1.8847 -1.6905 -1.6905 -1.5401 -1.5401 -0.8125 -0.8125 -0.5189 -0.5189 -0.0532 -0.0532 0.4192 0.4192 0.7082 0.7082 0.8202 0.8202 0.9958 0.9958 3.4413 3.4413 4.1028 4.1028 4.3399 4.3399 4.4369 4.4369 5.3779 5.3779 5.6099 5.6099 7.1066 7.1066 7.7829 7.7829 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 0.0000 0.0000 0.0000 0.0000 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 0.4246 0.4592 ( 7701 PWs) bands (ev): -27.4549 -27.4549 -27.2004 -27.2004 -20.9315 -20.9315 -20.6643 -20.6643 -18.9677 -18.9677 -18.8007 -18.8007 -18.1747 -18.1747 -17.5146 -17.5146 -16.1851 -16.1851 -15.9607 -15.9607 -12.2705 -12.2705 -11.5569 -11.5569 -8.6994 -8.6994 -8.5534 -8.5534 -8.0065 -8.0065 -7.2492 -7.2492 -7.1754 -7.1754 -6.7116 -6.7116 -6.0659 -6.0659 -5.6977 -5.6977 -5.1740 -5.1740 -4.8823 -4.8823 -4.3392 -4.3392 -4.1922 -4.1922 -3.5396 -3.5396 -3.0374 -3.0374 -2.8340 -2.8340 -2.5177 -2.5177 -2.3222 -2.3222 -1.9984 -1.9984 -1.8891 -1.8891 -1.7105 -1.7105 -1.4916 -1.4916 -0.9459 -0.9459 -0.4740 -0.4740 -0.0503 -0.0503 0.4585 0.4585 0.7049 0.7049 0.8232 0.8232 0.9709 0.9709 3.6008 3.6008 4.0047 4.0047 4.3228 4.3228 4.4023 4.4023 5.1093 5.1093 5.8355 5.8355 7.2046 7.2046 7.7285 7.7285 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 0.0000 0.0000 0.0000 0.0000 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 0.4246 0.0104 ( 7698 PWs) bands (ev): -27.4549 -27.4549 -27.2005 -27.2005 -20.9272 -20.9272 -20.6706 -20.6706 -18.9986 -18.9986 -18.7958 -18.7958 -18.0177 -18.0177 -17.6627 -17.6627 -16.2100 -16.2100 -15.9253 -15.9253 -12.2274 -12.2274 -11.5682 -11.5682 -8.7855 -8.7855 -8.4660 -8.4660 -8.0141 -8.0141 -7.5028 -7.5028 -7.1785 -7.1785 -6.2971 -6.2971 -6.1313 -6.1313 -5.6141 -5.6141 -5.4503 -5.4503 -4.8953 -4.8953 -4.2692 -4.2692 -4.0856 -4.0856 -3.5939 -3.5939 -3.0808 -3.0808 -2.8663 -2.8663 -2.3956 -2.3956 -2.2201 -2.2201 -2.1102 -2.1102 -1.9200 -1.9200 -1.7913 -1.7913 -1.5680 -1.5680 -0.9058 -0.9058 -0.1355 -0.1355 -0.0712 -0.0712 0.1094 0.1094 0.7478 0.7478 0.8027 0.8027 1.0852 1.0852 3.5036 3.5036 4.0684 4.0684 4.3267 4.3267 4.4107 4.4107 5.2267 5.2267 5.7298 5.7298 7.1926 7.1926 7.6682 7.6682 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3527-0.0442 ( 7704 PWs) bands (ev): -27.4551 -27.4551 -27.2003 -27.2003 -20.9375 -20.9375 -20.6577 -20.6577 -18.9373 -18.9373 -18.7905 -18.7905 -18.2840 -18.2840 -17.4317 -17.4317 -16.1778 -16.1778 -15.9789 -15.9789 -12.3150 -12.3150 -11.5119 -11.5119 -8.6519 -8.6519 -8.6064 -8.6064 -8.0060 -8.0060 -7.1989 -7.1989 -7.1788 -7.1788 -6.8209 -6.8209 -5.9612 -5.9612 -5.8010 -5.8010 -5.0510 -5.0510 -4.7814 -4.7814 -4.4659 -4.4659 -4.2422 -4.2422 -3.5309 -3.5309 -3.0113 -3.0113 -2.7829 -2.7829 -2.6331 -2.6331 -2.3674 -2.3674 -1.9328 -1.9328 -1.8970 -1.8970 -1.6841 -1.6841 -1.4897 -1.4897 -0.8901 -0.8901 -0.5742 -0.5742 -0.0263 -0.0263 0.5017 0.5017 0.7048 0.7048 0.8301 0.8301 0.9302 0.9302 3.4742 3.4742 4.0977 4.0977 4.3163 4.3163 4.4438 4.4438 5.4110 5.4110 5.5867 5.5867 7.1010 7.1010 7.8482 7.8482 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3527 0.1802 ( 7715 PWs) bands (ev): -27.4550 -27.4550 -27.2003 -27.2003 -20.9252 -20.9252 -20.6722 -20.6722 -19.0095 -19.0095 -18.7898 -18.7898 -18.0056 -18.0056 -17.6695 -17.6695 -16.2076 -16.2076 -15.9276 -15.9276 -12.2118 -12.2118 -11.5970 -11.5970 -8.7528 -8.7528 -8.5062 -8.5062 -8.0032 -8.0032 -7.4238 -7.4238 -7.1816 -7.1816 -6.3997 -6.3997 -6.1326 -6.1326 -5.6145 -5.6145 -5.4237 -5.4237 -4.9152 -4.9152 -4.2498 -4.2498 -4.0804 -4.0804 -3.5692 -3.5692 -3.0606 -3.0606 -2.9033 -2.9033 -2.3940 -2.3940 -2.2278 -2.2278 -2.1278 -2.1278 -1.9453 -1.9453 -1.7574 -1.7574 -1.5136 -1.5136 -0.9371 -0.9371 -0.2722 -0.2722 0.0216 0.0216 0.1439 0.1439 0.7487 0.7487 0.7971 0.7971 1.0714 1.0714 3.5862 3.5862 4.0145 4.0145 4.3054 4.3054 4.4258 4.4258 5.1933 5.1933 5.7523 5.7523 7.2113 7.2113 7.8009 7.8009 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3527-0.2686 ( 7705 PWs) bands (ev): -27.4550 -27.4550 -27.2003 -27.2003 -20.9362 -20.9362 -20.6609 -20.6609 -18.9531 -18.9531 -18.7965 -18.7965 -18.1993 -18.1993 -17.5100 -17.5100 -16.1923 -16.1923 -15.9530 -15.9530 -12.3011 -12.3011 -11.4947 -11.4947 -8.7505 -8.7505 -8.5051 -8.5051 -8.0176 -8.0176 -7.4997 -7.4997 -7.1558 -7.1558 -6.4219 -6.4219 -6.1116 -6.1116 -5.6778 -5.6778 -5.2123 -5.2123 -4.8276 -4.8276 -4.3637 -4.3637 -4.2017 -4.2017 -3.5388 -3.5388 -3.0835 -3.0835 -2.8519 -2.8519 -2.4954 -2.4954 -2.3305 -2.3305 -2.0209 -2.0209 -1.8510 -1.8510 -1.7739 -1.7739 -1.5320 -1.5320 -0.8486 -0.8486 -0.3797 -0.3797 -0.0425 -0.0425 0.3303 0.3303 0.6895 0.6895 0.8257 0.8257 1.0226 1.0226 3.5151 3.5151 4.0825 4.0825 4.2765 4.2765 4.4397 4.4397 5.3016 5.3016 5.6592 5.6592 7.2043 7.2043 7.7752 7.7752 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1583 0.0255 ( 7700 PWs) bands (ev): -27.4552 -27.4552 -27.2005 -27.2005 -20.9288 -20.9288 -20.6707 -20.6707 -19.0249 -19.0249 -18.7493 -18.7493 -18.1255 -18.1255 -17.5592 -17.5592 -16.1955 -16.1955 -15.9412 -15.9412 -12.2390 -12.2390 -11.5788 -11.5788 -8.7165 -8.7165 -8.5221 -8.5221 -8.0039 -8.0039 -7.3046 -7.3046 -7.1803 -7.1803 -6.6166 -6.6166 -6.0962 -6.0962 -5.6629 -5.6629 -5.3075 -5.3075 -4.8943 -4.8943 -4.3366 -4.3366 -4.1401 -4.1401 -3.5449 -3.5449 -3.0162 -3.0162 -2.8240 -2.8240 -2.5308 -2.5308 -2.2840 -2.2840 -2.0991 -2.0991 -1.8341 -1.8341 -1.6632 -1.6632 -1.4668 -1.4668 -0.8476 -0.8476 -0.4247 -0.4247 -0.1481 -0.1481 0.2522 0.2522 0.7195 0.7195 0.7535 0.7535 1.0038 1.0038 3.4449 3.4449 4.0212 4.0212 4.3609 4.3609 4.4625 4.4625 5.5376 5.5376 5.6015 5.6015 6.7003 6.7003 7.2819 7.2819 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1583 0.2499 ( 7705 PWs) bands (ev): -27.4552 -27.4552 -27.2005 -27.2005 -20.9302 -20.9302 -20.6708 -20.6708 -19.0231 -19.0231 -18.7551 -18.7551 -18.0681 -18.0681 -17.6235 -17.6235 -16.1951 -16.1951 -15.9322 -15.9322 -12.2513 -12.2513 -11.5373 -11.5373 -8.7575 -8.7575 -8.4785 -8.4785 -8.0176 -8.0176 -7.5224 -7.5224 -7.1641 -7.1641 -6.3142 -6.3142 -6.1304 -6.1304 -5.6359 -5.6359 -5.4403 -5.4403 -4.8814 -4.8814 -4.2989 -4.2989 -4.1293 -4.1293 -3.5319 -3.5319 -3.1002 -3.1002 -2.8648 -2.8648 -2.4236 -2.4236 -2.2756 -2.2756 -2.0757 -2.0757 -1.8896 -1.8896 -1.7689 -1.7689 -1.4612 -1.4612 -0.7802 -0.7802 -0.3517 -0.3517 -0.0640 -0.0640 0.1529 0.1529 0.6512 0.6512 0.7655 0.7655 1.0382 1.0382 3.5565 3.5565 3.9768 3.9768 4.3111 4.3111 4.4352 4.4352 5.3592 5.3592 5.7022 5.7022 6.8254 6.8254 7.2471 7.2471 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1583-0.1989 ( 7711 PWs) bands (ev): -27.4552 -27.4552 -27.2005 -27.2005 -20.9415 -20.9415 -20.6572 -20.6572 -18.9539 -18.9539 -18.7597 -18.7597 -18.3088 -18.3088 -17.4127 -17.4127 -16.1772 -16.1772 -15.9764 -15.9764 -12.3337 -12.3337 -11.4784 -11.4784 -8.6624 -8.6624 -8.5710 -8.5710 -8.0168 -8.0168 -7.3380 -7.3380 -7.1578 -7.1578 -6.7004 -6.7004 -5.9853 -5.9853 -5.7999 -5.7999 -5.0537 -5.0537 -4.7226 -4.7226 -4.5792 -4.5792 -4.2661 -4.2661 -3.5038 -3.5038 -3.0325 -3.0325 -2.7817 -2.7817 -2.6046 -2.6046 -2.3958 -2.3958 -1.9399 -1.9399 -1.7848 -1.7848 -1.6754 -1.6754 -1.4721 -1.4721 -0.7505 -0.7505 -0.5837 -0.5837 -0.1705 -0.1705 0.4649 0.4649 0.6645 0.6645 0.7987 0.7987 0.8664 0.8664 3.5154 3.5154 4.0568 4.0568 4.2670 4.2670 4.4374 4.4374 5.3536 5.3536 5.7266 5.7266 6.8422 6.8422 7.2299 7.2299 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 0.0000 0.0000 0.0000 0.0000 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 2.4717 ev ! total energy = -340.13518766 Ry Harris-Foulkes estimate = -340.13518766 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -309.26874779 Ry hartree contribution = 186.79389499 Ry xc contribution = -95.00709870 Ry ewald contribution = -122.65323616 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file H4C3O4.save init_run : 11.43s CPU 6.17s WALL ( 1 calls) electrons : 381.92s CPU 216.59s WALL ( 1 calls) Called by init_run: wfcinit : 10.20s CPU 5.36s WALL ( 1 calls) potinit : 0.32s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 332.76s CPU 190.70s WALL ( 15 calls) sum_band : 47.47s CPU 25.01s WALL ( 15 calls) v_of_rho : 0.38s CPU 0.21s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.37s CPU 0.20s WALL ( 16 calls) newd : 0.79s CPU 0.41s WALL ( 16 calls) mix_rho : 0.28s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.20s CPU 0.57s WALL ( 1178 calls) cegterg : 325.68s CPU 187.05s WALL ( 570 calls) Called by sum_band: sum_band:bec : 2.72s CPU 1.40s WALL ( 570 calls) addusdens : 0.97s CPU 0.52s WALL ( 15 calls) Called by *egterg: h_psi : 201.84s CPU 110.14s WALL ( 2091 calls) s_psi : 16.14s CPU 8.49s WALL ( 2091 calls) g_psi : 0.48s CPU 0.26s WALL ( 1483 calls) cdiaghg : 66.66s CPU 43.59s WALL ( 2053 calls) cegterg:over : 17.74s CPU 10.56s WALL ( 1483 calls) cegterg:upda : 13.40s CPU 7.82s WALL ( 1483 calls) cegterg:last : 3.84s CPU 2.86s WALL ( 581 calls) cdiaghg:chol : 4.05s CPU 2.53s WALL ( 2053 calls) cdiaghg:inve : 2.75s CPU 1.83s WALL ( 2053 calls) cdiaghg:para : 4.75s CPU 3.35s WALL ( 4106 calls) Called by h_psi: h_psi:vloc : 163.62s CPU 89.51s WALL ( 2091 calls) h_psi:vnl : 37.28s CPU 20.11s WALL ( 2091 calls) add_vuspsi : 18.50s CPU 9.88s WALL ( 2091 calls) General routines calbec : 25.78s CPU 13.85s WALL ( 2661 calls) fft : 1.11s CPU 0.60s WALL ( 480 calls) ffts : 0.12s CPU 0.06s WALL ( 124 calls) fftw : 181.68s CPU 98.91s WALL ( 726064 calls) interpolate : 0.22s CPU 0.13s WALL ( 124 calls) Parallel routines fft_scatter : 92.90s CPU 50.78s WALL ( 726668 calls) PWSCF : 6m39.30s CPU 3m53.21s WALL This run was terminated on: 18:53:49 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=