Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:14:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 114 49 14 6263 1772 263 Max 115 50 15 6267 1794 266 Sum 4135 1785 507 225531 64213 9529 bravais-lattice index = 14 lattice parameter (alat) = 9.4543 a.u. unit-cell volume = 1049.6494 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 9.454299 celldm(2)= 1.083150 celldm(3)= 1.262642 celldm(4)= -0.023385 celldm(5)= -0.372826 celldm(6)= -0.180176 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.195157 1.065424 0.000000 ) a(3) = ( -0.470746 -0.116247 1.165826 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.183174 0.422052 ) b(2) = ( 0.000000 0.938594 0.093589 ) b(3) = ( 0.000000 0.000000 0.857761 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Pd 18.00 106.42000 Pd( 1.00) N 5.00 14.00670 N( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2144402), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4288803), wk = 0.0125000 k( 4) = ( 0.0000000 0.2346484 0.0233972), wk = 0.0250000 k( 5) = ( 0.0000000 0.2346484 0.2378374), wk = 0.0250000 k( 6) = ( 0.0000000 0.2346484 -0.4054831), wk = 0.0250000 k( 7) = ( 0.0000000 0.2346484 -0.1910429), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4692968 -0.0467944), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4692968 0.1676457), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4692968 -0.4756748), wk = 0.0125000 k( 11) = ( 0.2000000 0.0366347 0.0844103), wk = 0.0250000 k( 12) = ( 0.2000000 0.0366347 0.2988505), wk = 0.0250000 k( 13) = ( 0.2000000 0.0366347 -0.3444700), wk = 0.0250000 k( 14) = ( 0.2000000 0.0366347 -0.1300298), wk = 0.0250000 k( 15) = ( 0.2000000 0.2712831 0.1078076), wk = 0.0250000 k( 16) = ( 0.2000000 0.2712831 0.3222477), wk = 0.0250000 k( 17) = ( 0.2000000 0.2712831 -0.3210728), wk = 0.0250000 k( 18) = ( 0.2000000 0.2712831 -0.1066326), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4326621 0.0376159), wk = 0.0250000 k( 20) = ( 0.2000000 -0.4326621 0.2520561), wk = 0.0250000 k( 21) = ( 0.2000000 -0.4326621 -0.3912644), wk = 0.0250000 k( 22) = ( 0.2000000 -0.4326621 -0.1768243), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1980137 0.0610131), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1980137 0.2754533), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1980137 -0.3678672), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1980137 -0.1534270), wk = 0.0250000 k( 27) = ( 0.4000000 0.0732694 0.1688207), wk = 0.0250000 k( 28) = ( 0.4000000 0.0732694 0.3832609), wk = 0.0250000 k( 29) = ( 0.4000000 0.0732694 -0.2600596), wk = 0.0250000 k( 30) = ( 0.4000000 0.0732694 -0.0456195), wk = 0.0250000 k( 31) = ( 0.4000000 0.3079178 0.1922179), wk = 0.0250000 k( 32) = ( 0.4000000 0.3079178 0.4066581), wk = 0.0250000 k( 33) = ( 0.4000000 0.3079178 -0.2366624), wk = 0.0250000 k( 34) = ( 0.4000000 0.3079178 -0.0222223), wk = 0.0250000 k( 35) = ( 0.4000000 -0.3960274 0.1220262), wk = 0.0250000 k( 36) = ( 0.4000000 -0.3960274 0.3364664), wk = 0.0250000 k( 37) = ( 0.4000000 -0.3960274 -0.3068541), wk = 0.0250000 k( 38) = ( 0.4000000 -0.3960274 -0.0924139), wk = 0.0250000 k( 39) = ( 0.4000000 -0.1613790 0.1454235), wk = 0.0250000 k( 40) = ( 0.4000000 -0.1613790 0.3598636), wk = 0.0250000 k( 41) = ( 0.4000000 -0.1613790 -0.2834569), wk = 0.0250000 k( 42) = ( 0.4000000 -0.1613790 -0.0690167), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 225531 G-vectors FFT dimensions: ( 72, 80, 90) Smooth grid: 64213 G-vectors FFT dimensions: ( 48, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 464, 82) NL pseudopotentials 0.56 Mb ( 232, 158) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.05 Mb ( 6266) G-vector shells 0.05 Mb ( 6093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 464, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.40 Mb ( 158, 2, 82) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.99953, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 75.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 20.3 secs total energy = -476.75314249 Ry Harris-Foulkes estimate = -478.22956876 Ry estimated scf accuracy < 2.18687457 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 33.4 secs total energy = -477.18710728 Ry Harris-Foulkes estimate = -478.05156651 Ry estimated scf accuracy < 1.66840028 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 3.8 total cpu time spent up to now is 44.0 secs total energy = -477.53561841 Ry Harris-Foulkes estimate = -477.57341407 Ry estimated scf accuracy < 0.07310941 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 4.0 total cpu time spent up to now is 58.7 secs total energy = -477.57924282 Ry Harris-Foulkes estimate = -477.58457369 Ry estimated scf accuracy < 0.01007963 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.3 total cpu time spent up to now is 69.5 secs total energy = -477.57987300 Ry Harris-Foulkes estimate = -477.58440032 Ry estimated scf accuracy < 0.01206763 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 78.6 secs total energy = -477.58203578 Ry Harris-Foulkes estimate = -477.58214963 Ry estimated scf accuracy < 0.00026207 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 3.3 total cpu time spent up to now is 91.0 secs total energy = -477.58210741 Ry Harris-Foulkes estimate = -477.58214419 Ry estimated scf accuracy < 0.00007411 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.2 total cpu time spent up to now is 101.7 secs total energy = -477.58212300 Ry Harris-Foulkes estimate = -477.58214027 Ry estimated scf accuracy < 0.00005102 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 109.7 secs total energy = -477.58212965 Ry Harris-Foulkes estimate = -477.58213055 Ry estimated scf accuracy < 0.00000236 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 123.9 secs total energy = -477.58213191 Ry Harris-Foulkes estimate = -477.58213212 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 131.9 secs total energy = -477.58213194 Ry Harris-Foulkes estimate = -477.58213197 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.8 total cpu time spent up to now is 144.7 secs total energy = -477.58213199 Ry Harris-Foulkes estimate = -477.58213200 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 152.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8041 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6782 -22.6782 -22.5943 -22.5943 -18.0957 -18.0957 -18.0451 -18.0451 -16.3986 -16.3986 -16.2349 -16.2349 -8.4145 -8.4145 -7.9862 -7.9862 -6.4084 -6.4084 -6.1945 -6.1945 -6.0216 -6.0216 -5.9021 -5.9021 -5.4523 -5.4523 -4.7099 -4.7099 -4.5786 -4.5786 -4.5414 -4.5414 -4.4256 -4.4256 -4.3870 -4.3870 -3.3730 -3.3730 -0.9205 -0.9205 -0.1670 -0.1670 0.1712 0.1712 0.3053 0.3053 0.3755 0.3755 0.5504 0.5504 1.1514 1.1514 1.1640 1.1640 1.5906 1.5906 1.7620 1.7620 1.9634 1.9634 4.6812 4.6812 5.0281 5.0281 5.4758 5.4758 8.1941 8.1941 9.1918 9.1918 11.0221 11.0221 11.1181 11.1181 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 0.0000 0.0000 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 0.2144 ( 8064 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6668 -22.6668 -22.6054 -22.6054 -18.0906 -18.0906 -18.0514 -18.0514 -16.3805 -16.3805 -16.2566 -16.2566 -8.4316 -8.4316 -7.9372 -7.9372 -6.3339 -6.3339 -6.1771 -6.1771 -6.0303 -6.0303 -5.9630 -5.9630 -5.4419 -5.4419 -4.7296 -4.7296 -4.5714 -4.5714 -4.5370 -4.5370 -4.4744 -4.4744 -4.4246 -4.4246 -3.3013 -3.3013 -1.0594 -1.0594 -0.1248 -0.1248 0.1458 0.1458 0.2741 0.2741 0.3805 0.3805 0.5478 0.5478 1.1430 1.1430 1.1638 1.1638 1.5909 1.5909 1.7175 1.7175 2.0011 2.0011 4.7354 4.7354 5.2932 5.2932 5.4284 5.4284 8.2972 8.2972 9.2098 9.2098 10.3142 10.3142 11.0982 11.0982 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 0.0000 0.0000 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 0.0000-0.4289 ( 8040 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6471 -22.6471 -22.6248 -22.6248 -18.0829 -18.0829 -18.0601 -18.0601 -16.3521 -16.3521 -16.2887 -16.2887 -8.4479 -8.4479 -7.8863 -7.8863 -6.2331 -6.2331 -6.1346 -6.1346 -6.0925 -6.0925 -6.0212 -6.0212 -5.4364 -5.4364 -4.7076 -4.7076 -4.6205 -4.6205 -4.5452 -4.5452 -4.5305 -4.5305 -4.4233 -4.4233 -3.2249 -3.2249 -1.1969 -1.1969 -0.0885 -0.0885 0.1114 0.1114 0.2367 0.2367 0.3816 0.3816 0.5622 0.5622 1.1256 1.1256 1.1720 1.1720 1.5924 1.5924 1.6909 1.6909 2.0334 2.0334 4.8080 4.8080 5.3433 5.3433 5.5729 5.5729 8.5024 8.5024 9.1309 9.1309 9.8798 9.8798 11.0052 11.0052 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 0.0000 0.0000 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 0.2346 0.0234 ( 8045 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6706 -22.6706 -22.5984 -22.5984 -18.0986 -18.0986 -18.0632 -18.0632 -16.3721 -16.3721 -16.2497 -16.2497 -8.4120 -8.4120 -7.9300 -7.9300 -6.3499 -6.3499 -6.2070 -6.2070 -6.0427 -6.0427 -5.9610 -5.9610 -5.3343 -5.3343 -4.7800 -4.7800 -4.6495 -4.6495 -4.5649 -4.5649 -4.4219 -4.4219 -4.3759 -4.3759 -3.3082 -3.3082 -1.0516 -1.0516 -0.0839 -0.0839 0.1314 0.1314 0.2540 0.2540 0.4073 0.4073 0.5551 0.5551 1.0441 1.0441 1.1679 1.1679 1.5684 1.5684 1.7385 1.7385 1.9709 1.9709 4.6180 4.6180 5.2768 5.2768 5.5217 5.5217 8.2145 8.2145 9.3924 9.3924 10.7967 10.7967 11.3180 11.3180 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 0.0000 0.0000 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 0.2346 0.2378 ( 8047 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6580 -22.6580 -22.6106 -22.6106 -18.0901 -18.0901 -18.0729 -18.0729 -16.3432 -16.3432 -16.2822 -16.2822 -8.3962 -8.3962 -7.9319 -7.9319 -6.2717 -6.2717 -6.2130 -6.2130 -6.0420 -6.0420 -5.9511 -5.9511 -5.3548 -5.3548 -4.7666 -4.7666 -4.6444 -4.6444 -4.5721 -4.5721 -4.5272 -4.5272 -4.3863 -4.3863 -3.2294 -3.2294 -1.2083 -1.2083 -0.0439 -0.0439 0.1172 0.1172 0.2348 0.2348 0.3611 0.3611 0.5586 0.5586 1.0507 1.0507 1.1917 1.1917 1.5550 1.5550 1.7388 1.7388 2.0009 2.0009 4.7022 4.7022 5.3995 5.3995 5.5270 5.5270 8.5775 8.5775 9.1733 9.1733 10.0346 10.0346 11.1084 11.1084 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 0.0000 0.0000 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 0.2346-0.4055 ( 8039 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6421 -22.6421 -22.6261 -22.6261 -18.0944 -18.0944 -18.0697 -18.0697 -16.3791 -16.3791 -16.2479 -16.2479 -8.4137 -8.4137 -7.8778 -7.8778 -6.2279 -6.2279 -6.1557 -6.1557 -6.0731 -6.0731 -5.9969 -5.9969 -5.3540 -5.3540 -4.8087 -4.8087 -4.6599 -4.6599 -4.5641 -4.5641 -4.5189 -4.5189 -4.4298 -4.4298 -3.2931 -3.2931 -1.0699 -1.0699 -0.0181 -0.0181 0.0969 0.0969 0.1896 0.1896 0.3140 0.3140 0.5809 0.5809 1.0570 1.0570 1.1943 1.1943 1.5527 1.5527 1.6897 1.6897 2.0228 2.0228 4.7965 4.7965 5.3554 5.3554 5.5685 5.5685 8.5857 8.5857 9.3585 9.3585 9.8338 9.8338 10.7404 10.7404 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 0.0000 0.0000 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 0.2346-0.1910 ( 8040 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6627 -22.6627 -22.6058 -22.6058 -18.1013 -18.1013 -18.0617 -18.0617 -16.3960 -16.3960 -16.2274 -16.2274 -8.4266 -8.4266 -7.8801 -7.8801 -6.3055 -6.3055 -6.1712 -6.1712 -6.0602 -6.0602 -5.9989 -5.9989 -5.3321 -5.3321 -4.8327 -4.8327 -4.6378 -4.6378 -4.5386 -4.5386 -4.4541 -4.4541 -4.4171 -4.4171 -3.3603 -3.3603 -0.9274 -0.9274 -0.0527 -0.0527 0.1343 0.1343 0.2101 0.2101 0.3445 0.3445 0.5669 0.5669 1.0563 1.0563 1.1754 1.1754 1.5637 1.5637 1.6761 1.6761 1.9956 1.9956 4.6923 4.6923 5.3382 5.3382 5.4828 5.4828 8.2001 8.2001 9.6175 9.6175 10.4300 10.4300 10.9607 10.9607 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 0.0000 0.0000 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 = 0.0000-0.4693-0.0468 ( 8024 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6619 -22.6619 -22.6036 -22.6036 -18.0928 -18.0928 -18.0899 -18.0899 -16.3343 -16.3343 -16.2759 -16.2759 -8.4100 -8.4100 -7.8694 -7.8694 -6.2691 -6.2691 -6.1848 -6.1848 -6.1507 -6.1507 -5.9849 -5.9849 -5.2349 -5.2349 -4.8242 -4.8242 -4.6306 -4.6306 -4.5896 -4.5896 -4.5165 -4.5165 -4.3699 -4.3699 -3.2378 -3.2378 -1.1833 -1.1833 -0.0397 -0.0397 0.1412 0.1412 0.2418 0.2418 0.3750 0.3750 0.5634 0.5634 0.9820 0.9820 1.1242 1.1242 1.5451 1.5451 1.7546 1.7546 1.9608 1.9608 4.5623 4.5623 5.5025 5.5025 5.5769 5.5769 8.3002 8.3002 9.4772 9.4772 10.7142 10.7142 11.2850 11.2851 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 0.0000 0.0000 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 = 0.0000-0.4693 0.1676 ( 8022 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6531 -22.6531 -22.6118 -22.6118 -18.1013 -18.1013 -18.0826 -18.0826 -16.3708 -16.3708 -16.2411 -16.2411 -8.3946 -8.3946 -7.8687 -7.8687 -6.2317 -6.2317 -6.1650 -6.1650 -6.1288 -6.1288 -5.9957 -5.9957 -5.2376 -5.2376 -4.8390 -4.8390 -4.6612 -4.6612 -4.5846 -4.5846 -4.5285 -4.5285 -4.4247 -4.4247 -3.2950 -3.2950 -1.0696 -1.0696 0.0025 0.0025 0.1223 0.1223 0.1839 0.1839 0.3120 0.3120 0.5754 0.5754 1.0284 1.0284 1.1347 1.1347 1.5305 1.5305 1.7362 1.7362 1.9736 1.9736 4.6585 4.6585 5.4681 5.4681 5.5539 5.5539 8.4657 8.4657 9.6052 9.6052 10.0361 10.0361 10.9931 10.9931 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 0.0000 0.0000 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 = 0.0000-0.4693-0.4757 ( 8012 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6341 -22.6341 -22.6302 -22.6302 -18.1056 -18.1056 -18.0794 -18.0794 -16.3937 -16.3937 -16.2198 -16.2198 -8.3800 -8.3800 -7.8666 -7.8666 -6.1937 -6.1937 -6.1315 -6.1315 -6.1114 -6.1114 -6.0135 -6.0135 -5.2415 -5.2415 -4.8514 -4.8514 -4.7024 -4.7024 -4.5740 -4.5740 -4.5232 -4.5232 -4.4936 -4.4936 -3.3550 -3.3550 -0.9305 -0.9305 0.0219 0.0219 0.0816 0.0816 0.1234 0.1234 0.2766 0.2766 0.5965 0.5965 1.0552 1.0552 1.1457 1.1457 1.5180 1.5180 1.7206 1.7206 1.9861 1.9861 4.7802 4.7802 5.3761 5.3761 5.5618 5.5618 8.7775 8.7775 9.3828 9.3828 9.8992 9.8992 10.4901 10.4901 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 0.0000 0.0000 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 0.0366 0.0844 ( 8039 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6710 -22.6710 -22.6001 -22.6001 -18.0914 -18.0914 -18.0498 -18.0498 -16.3862 -16.3862 -16.2481 -16.2481 -8.4492 -8.4492 -7.9753 -7.9753 -6.3844 -6.3844 -6.2300 -6.2300 -6.1205 -6.1205 -5.8741 -5.8741 -5.3344 -5.3344 -4.7445 -4.7445 -4.5474 -4.5474 -4.5173 -4.5173 -4.4448 -4.4448 -4.4149 -4.4149 -3.3319 -3.3319 -1.0201 -1.0201 -0.0901 -0.0901 0.1679 0.1679 0.2740 0.2740 0.3396 0.3396 0.5869 0.5869 1.1322 1.1322 1.1660 1.1660 1.5595 1.5595 1.7554 1.7554 2.0441 2.0441 4.7978 4.7978 5.1696 5.1696 5.4462 5.4462 8.3003 8.3003 9.1470 9.1470 10.8794 10.8794 11.0032 11.0032 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 0.0000 0.0000 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 0.0366 0.2989 ( 8054 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6549 -22.6549 -22.6158 -22.6158 -18.0830 -18.0830 -18.0593 -18.0593 -16.3526 -16.3526 -16.2858 -16.2858 -8.4540 -8.4540 -7.9466 -7.9466 -6.2841 -6.2841 -6.2110 -6.2110 -6.1103 -6.1103 -5.9636 -5.9636 -5.3520 -5.3520 -4.6617 -4.6617 -4.6210 -4.6210 -4.5297 -4.5297 -4.5077 -4.5077 -4.4174 -4.4174 -3.2405 -3.2405 -1.2121 -1.2121 -0.0454 -0.0454 0.1496 0.1496 0.2359 0.2359 0.3338 0.3338 0.5731 0.5731 1.1374 1.1374 1.1455 1.1455 1.5587 1.5587 1.8212 1.8212 2.0516 2.0516 4.8235 4.8235 5.3540 5.3540 5.4706 5.4706 8.4984 8.4984 9.2937 9.2937 9.9202 9.9202 11.2323 11.2323 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 0.0000 0.0000 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 0.0366-0.3445 ( 8054 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6461 -22.6461 -22.6241 -22.6241 -18.0851 -18.0851 -18.0584 -18.0584 -16.3776 -16.3776 -16.2622 -16.2622 -8.4731 -8.4731 -7.8873 -7.8873 -6.2295 -6.2295 -6.1576 -6.1576 -6.1342 -6.1342 -6.0337 -6.0337 -5.3317 -5.3317 -4.8049 -4.8049 -4.5851 -4.5851 -4.5229 -4.5229 -4.4943 -4.4943 -4.4407 -4.4407 -3.2704 -3.2704 -1.1246 -1.1246 -0.0625 -0.0625 0.0829 0.0829 0.2851 0.2851 0.3500 0.3500 0.5878 0.5878 1.1212 1.1212 1.1601 1.1601 1.5594 1.5594 1.7633 1.7633 2.0398 2.0398 4.9042 4.9042 5.3222 5.3222 5.5561 5.5561 8.4466 8.4466 8.9922 8.9922 10.1480 10.1480 10.7515 10.7515 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 0.0000 0.0000 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 0.0366-0.1300 ( 8045 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6669 -22.6669 -22.6037 -22.6037 -18.0928 -18.0928 -18.0496 -18.0496 -16.4014 -16.4014 -16.2344 -16.2344 -8.4674 -8.4674 -7.9197 -7.9197 -6.3518 -6.3518 -6.1929 -6.1929 -6.1261 -6.1261 -5.9236 -5.9236 -5.3077 -5.3077 -4.8465 -4.8465 -4.5279 -4.5279 -4.5019 -4.5019 -4.4924 -4.4924 -4.4173 -4.4173 -3.3536 -3.3536 -0.9440 -0.9440 -0.0956 -0.0956 0.1355 0.1355 0.3141 0.3141 0.3453 0.3453 0.5875 0.5875 1.1229 1.1229 1.1754 1.1754 1.5578 1.5578 1.6924 1.6924 2.0253 2.0253 4.8662 4.8662 5.2792 5.2792 5.4020 5.4020 8.2312 8.2312 9.0297 9.0297 10.5756 10.5756 10.8744 10.8744 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 0.0000 0.0000 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 0.2713 0.1078 ( 8039 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6611 -22.6611 -22.6065 -22.6065 -18.0921 -18.0921 -18.0679 -18.0679 -16.3489 -16.3489 -16.2790 -16.2790 -8.4345 -8.4345 -7.8775 -7.8775 -6.2926 -6.2926 -6.2578 -6.2578 -6.1226 -6.1226 -5.9803 -5.9803 -5.3604 -5.3604 -4.8123 -4.8123 -4.5827 -4.5827 -4.5524 -4.5524 -4.4280 -4.4280 -4.3656 -4.3656 -3.2379 -3.2379 -1.1750 -1.1750 -0.0479 -0.0479 0.1033 0.1033 0.2626 0.2626 0.3649 0.3649 0.5983 0.5983 1.0904 1.0904 1.1679 1.1679 1.5416 1.5416 1.7565 1.7565 2.0062 2.0062 4.7720 4.7720 5.3881 5.3881 5.5723 5.5723 8.5625 8.5625 8.9360 8.9360 10.5678 10.5678 11.0705 11.0706 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 0.0000 0.0000 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 0.2713 0.3222 ( 8040 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6478 -22.6478 -22.6193 -22.6193 -18.0873 -18.0873 -18.0740 -18.0740 -16.3704 -16.3704 -16.2594 -16.2594 -8.4324 -8.4324 -7.8549 -7.8549 -6.2673 -6.2673 -6.2075 -6.2075 -6.1131 -6.1131 -6.0004 -6.0004 -5.3954 -5.3954 -4.7655 -4.7655 -4.6516 -4.6516 -4.5683 -4.5683 -4.4443 -4.4443 -4.3891 -4.3891 -3.2759 -3.2759 -1.1102 -1.1102 -0.0099 -0.0099 0.0938 0.0938 0.2142 0.2142 0.3141 0.3141 0.5956 0.5956 1.0909 1.0909 1.1928 1.1928 1.5278 1.5278 1.7903 1.7903 2.0119 2.0119 4.8691 4.8691 5.3702 5.3702 5.5601 5.5601 8.8095 8.8095 9.2030 9.2030 9.6447 9.6447 10.8640 10.8640 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 0.0000 0.0000 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 0.2713-0.3211 ( 8033 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6404 -22.6404 -22.6261 -22.6261 -18.0967 -18.0967 -18.0656 -18.0656 -16.4023 -16.4023 -16.2286 -16.2286 -8.4209 -8.4209 -7.8412 -7.8412 -6.2566 -6.2566 -6.1546 -6.1546 -6.0816 -6.0816 -6.0561 -6.0561 -5.3739 -5.3739 -4.8798 -4.8798 -4.6548 -4.6548 -4.5338 -4.5338 -4.4504 -4.4504 -4.4156 -4.4156 -3.3453 -3.3453 -0.9416 -0.9416 -0.0356 -0.0356 0.0510 0.0510 0.2296 0.2296 0.3102 0.3102 0.6077 0.6077 1.1089 1.1089 1.1921 1.1921 1.5184 1.5184 1.7794 1.7794 1.9748 1.9748 4.9044 4.9044 5.3943 5.3943 5.5581 5.5581 8.3733 8.3733 9.3095 9.3095 10.0623 10.0623 10.5244 10.5244 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 0.0000 0.0000 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 0.2713-0.1066 ( 8044 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6579 -22.6579 -22.6091 -22.6091 -18.0990 -18.0990 -18.0619 -18.0619 -16.3898 -16.3898 -16.2391 -16.2391 -8.4209 -8.4209 -7.8679 -7.8679 -6.2842 -6.2842 -6.2119 -6.2119 -6.0964 -6.0964 -6.0212 -6.0212 -5.3347 -5.3347 -4.9110 -4.9110 -4.5923 -4.5923 -4.5355 -4.5355 -4.4181 -4.4181 -4.4047 -4.4047 -3.3045 -3.3045 -1.0304 -1.0304 -0.0571 -0.0571 0.1151 0.1151 0.2657 0.2657 0.3306 0.3306 0.5997 0.5997 1.1172 1.1172 1.1738 1.1738 1.5274 1.5274 1.7385 1.7385 1.9706 1.9706 4.8017 4.8017 5.4335 5.4335 5.5538 5.5538 8.2615 8.2615 9.0373 9.0373 10.5922 10.5922 11.0958 11.0958 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 0.0000 0.0000 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 = 0.2000-0.4327 0.0376 ( 8031 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6604 -22.6604 -22.6039 -22.6039 -18.0928 -18.0928 -18.0848 -18.0848 -16.3561 -16.3561 -16.2603 -16.2603 -8.4111 -8.4111 -7.9118 -7.9118 -6.3108 -6.3108 -6.1817 -6.1817 -6.1302 -6.1302 -6.0010 -6.0010 -5.2547 -5.2547 -4.7728 -4.7728 -4.6052 -4.6052 -4.5596 -4.5596 -4.4819 -4.4819 -4.3923 -4.3923 -3.3020 -3.3020 -1.0676 -1.0676 -0.0069 -0.0069 0.0881 0.0881 0.2428 0.2428 0.3782 0.3782 0.5515 0.5515 0.9956 0.9956 1.1270 1.1270 1.5318 1.5318 1.7069 1.7069 2.0475 2.0475 4.7045 4.7045 5.3761 5.3761 5.5264 5.5264 8.4057 8.4057 9.7439 9.7439 10.5226 10.5226 10.8872 10.8872 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 0.0000 0.0000 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 = 0.2000-0.4327 0.2521 ( 8024 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6513 -22.6513 -22.6124 -22.6124 -18.0997 -18.0997 -18.0791 -18.0791 -16.3884 -16.3884 -16.2294 -16.2294 -8.4402 -8.4402 -7.8426 -7.8426 -6.2743 -6.2743 -6.1758 -6.1758 -6.1040 -6.1040 -6.0317 -6.0317 -5.2619 -5.2619 -4.7628 -4.7628 -4.6863 -4.6863 -4.5544 -4.5544 -4.4791 -4.4791 -4.4295 -4.4295 -3.3694 -3.3694 -0.9075 -0.9075 0.0388 0.0388 0.0822 0.0822 0.1687 0.1687 0.3073 0.3073 0.5664 0.5664 1.0247 1.0247 1.1281 1.1281 1.5222 1.5222 1.6874 1.6874 2.0640 2.0640 4.8404 4.8404 5.3375 5.3375 5.4546 5.4546 8.6521 8.6521 9.7544 9.7544 10.0870 10.0870 10.5088 10.5088 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 0.0000 0.0000 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 = 0.2000-0.4327-0.3913 ( 8017 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6332 -22.6332 -22.6301 -22.6301 -18.1007 -18.1007 -18.0789 -18.0789 -16.3829 -16.3829 -16.2378 -16.2378 -8.4226 -8.4226 -7.8484 -7.8484 -6.1946 -6.1946 -6.1540 -6.1540 -6.1369 -6.1369 -6.0150 -6.0150 -5.2576 -5.2576 -4.8467 -4.8467 -4.6631 -4.6631 -4.5584 -4.5584 -4.5207 -4.5207 -4.4631 -4.4631 -3.3140 -3.3140 -1.0061 -1.0061 0.0335 0.0335 0.1059 0.1059 0.1368 0.1368 0.3097 0.3097 0.5748 0.5748 1.0349 1.0349 1.1501 1.1501 1.4975 1.4975 1.6985 1.6985 2.0524 2.0524 4.8995 4.8995 5.3442 5.3442 5.5466 5.5466 8.6730 8.6730 9.5597 9.5597 9.8281 9.8281 10.7985 10.7985 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 0.0000 0.0000 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 = 0.2000-0.4327-0.1768 ( 8021 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6525 -22.6525 -22.6114 -22.6114 -18.0945 -18.0945 -18.0839 -18.0839 -16.3448 -16.3448 -16.2746 -16.2746 -8.3898 -8.3898 -7.9219 -7.9219 -6.2461 -6.2461 -6.1683 -6.1683 -6.1413 -6.1413 -5.9844 -5.9844 -5.2501 -5.2501 -4.8392 -4.8392 -4.6074 -4.6074 -4.5342 -4.5342 -4.5201 -4.5201 -4.4518 -4.4518 -3.2351 -3.2351 -1.1834 -1.1834 0.0166 0.0166 0.1144 0.1144 0.2196 0.2196 0.3522 0.3522 0.5489 0.5489 1.0235 1.0235 1.1471 1.1471 1.5022 1.5022 1.7145 1.7145 2.0352 2.0352 4.7440 4.7440 5.4618 5.4618 5.5628 5.5628 8.4070 8.4070 9.5405 9.5405 10.2692 10.2692 11.1035 11.1035 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 0.0000 0.0000 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 = 0.2000-0.1980 0.0610 ( 8050 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6701 -22.6701 -22.5977 -22.5977 -18.0966 -18.0966 -18.0623 -18.0623 -16.3877 -16.3877 -16.2351 -16.2351 -8.4240 -8.4240 -8.0069 -8.0069 -6.3884 -6.3884 -6.2180 -6.2180 -6.1313 -6.1313 -5.8361 -5.8361 -5.2043 -5.2043 -4.7023 -4.7023 -4.6591 -4.6591 -4.5892 -4.5892 -4.4310 -4.4310 -4.3913 -4.3913 -3.3914 -3.3914 -0.9067 -0.9067 -0.0590 -0.0590 0.1364 0.1364 0.2245 0.2245 0.4023 0.4023 0.5506 0.5506 0.9782 0.9782 1.1623 1.1623 1.5612 1.5612 1.7050 1.7050 2.0839 2.0839 4.7244 4.7244 5.0965 5.0965 5.4677 5.4677 8.2520 8.2520 9.8459 9.8459 10.8142 10.8142 11.0201 11.0202 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 0.0000 0.0000 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 = 0.2000-0.1980 0.2755 ( 8014 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6573 -22.6573 -22.6101 -22.6101 -18.0943 -18.0943 -18.0657 -18.0657 -16.3793 -16.3793 -16.2469 -16.2469 -8.4626 -8.4626 -7.9314 -7.9314 -6.3143 -6.3143 -6.2112 -6.2112 -6.0985 -6.0985 -5.9263 -5.9263 -5.2083 -5.2083 -4.7276 -4.7276 -4.6505 -4.6505 -4.5836 -4.5836 -4.4842 -4.4842 -4.4112 -4.4112 -3.3433 -3.3433 -0.9995 -0.9995 -0.0223 -0.0223 0.1372 0.1372 0.1876 0.1876 0.3564 0.3564 0.5525 0.5525 0.9834 0.9834 1.1577 1.1577 1.5530 1.5530 1.7190 1.7190 2.1042 2.1042 4.8054 4.8054 5.2492 5.2492 5.4265 5.4265 8.4450 8.4450 9.8956 9.8956 10.0906 10.0906 11.0066 11.0066 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 0.0000 0.0000 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 = 0.2000-0.1980-0.3679 ( 8042 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6421 -22.6421 -22.6250 -22.6250 -18.0880 -18.0880 -18.0730 -18.0730 -16.3477 -16.3477 -16.2819 -16.2819 -8.4750 -8.4750 -7.8911 -7.8911 -6.2324 -6.2324 -6.1973 -6.1973 -6.1005 -6.1005 -5.9661 -5.9661 -5.2040 -5.2040 -4.7884 -4.7884 -4.6061 -4.6061 -4.5970 -4.5970 -4.5671 -4.5671 -4.4316 -4.4316 -3.2383 -3.2383 -1.1732 -1.1732 -0.0177 -0.0177 0.0970 0.0970 0.2194 0.2194 0.3742 0.3742 0.5648 0.5648 0.9743 0.9743 1.1779 1.1779 1.5412 1.5412 1.6890 1.6890 2.1078 2.1078 4.9143 4.9143 5.2527 5.2527 5.5471 5.5471 8.7730 8.7730 9.0551 9.0551 10.2293 10.2293 10.8657 10.8657 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 0.0000 0.0000 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 = 0.2000-0.1980-0.1534 ( 8037 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6625 -22.6625 -22.6050 -22.6050 -18.0920 -18.0920 -18.0679 -18.0679 -16.3632 -16.3632 -16.2630 -16.2630 -8.4393 -8.4393 -7.9655 -7.9655 -6.3291 -6.3291 -6.2078 -6.2078 -6.1262 -6.1262 -5.8538 -5.8538 -5.2005 -5.2005 -4.7777 -4.7777 -4.6184 -4.6184 -4.5964 -4.5964 -4.4914 -4.4914 -4.4248 -4.4248 -3.2901 -3.2901 -1.0823 -1.0823 -0.0329 -0.0329 0.1202 0.1202 0.2333 0.2333 0.4202 0.4202 0.5465 0.5465 0.9731 0.9731 1.1817 1.1817 1.5416 1.5416 1.6750 1.6750 2.0853 2.0853 4.7989 4.7989 5.3275 5.3275 5.4029 5.4029 8.3435 8.3435 9.4892 9.4892 10.5000 10.5000 10.7443 10.7443 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 0.0000 0.0000 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 0.0733 0.1688 ( 8032 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6555 -22.6555 -22.6131 -22.6131 -18.0807 -18.0807 -18.0612 -18.0612 -16.3583 -16.3583 -16.2775 -16.2775 -8.5018 -8.5018 -7.9593 -7.9593 -6.3269 -6.3269 -6.3105 -6.3105 -6.2335 -6.2335 -5.8294 -5.8294 -5.1641 -5.1641 -4.7530 -4.7530 -4.6451 -4.6451 -4.5012 -4.5012 -4.4413 -4.4413 -4.3938 -4.3938 -3.2615 -3.2615 -1.1748 -1.1748 0.0571 0.0571 0.1245 0.1245 0.2302 0.2302 0.3122 0.3122 0.6303 0.6303 1.1194 1.1194 1.1492 1.1492 1.5101 1.5101 1.7840 1.7840 2.1323 2.1323 4.9634 4.9634 5.2462 5.2462 5.5646 5.5646 8.4025 8.4025 9.3552 9.3552 10.4467 10.4467 10.7735 10.7735 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 0.0000 0.0000 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 0.0733 0.3833 ( 8019 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6437 -22.6437 -22.6244 -22.6244 -18.0801 -18.0801 -18.0629 -18.0629 -16.3696 -16.3696 -16.2682 -16.2682 -8.5028 -8.5028 -7.9337 -7.9337 -6.2830 -6.2830 -6.2575 -6.2575 -6.2064 -6.2064 -5.9192 -5.9192 -5.1790 -5.1790 -4.8028 -4.8028 -4.6319 -4.6319 -4.5005 -4.5005 -4.4426 -4.4426 -4.4259 -4.4259 -3.2649 -3.2649 -1.1798 -1.1798 0.0320 0.0320 0.0949 0.0949 0.2663 0.2663 0.3112 0.3112 0.6297 0.6297 1.1164 1.1164 1.1416 1.1416 1.5063 1.5063 1.8497 1.8497 2.1163 2.1163 4.9522 4.9522 5.3285 5.3285 5.5792 5.5792 8.4735 8.4735 9.1748 9.1748 10.0236 10.0236 10.8321 10.8321 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 0.0000 0.0000 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 0.0733-0.2601 ( 7995 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6445 -22.6445 -22.6230 -22.6230 -18.0880 -18.0880 -18.0562 -18.0562 -16.4036 -16.4036 -16.2347 -16.2347 -8.5131 -8.5131 -7.8870 -7.8870 -6.2693 -6.2693 -6.1980 -6.1980 -6.1751 -6.1751 -6.0042 -6.0042 -5.1472 -5.1472 -4.9573 -4.9573 -4.5483 -4.5483 -4.5200 -4.5200 -4.4665 -4.4665 -4.4305 -4.4305 -3.3466 -3.3466 -0.9902 -0.9902 -0.0515 -0.0515 0.0346 0.0346 0.3076 0.3076 0.3513 0.3513 0.6514 0.6514 1.1182 1.1182 1.1416 1.1416 1.5099 1.5099 1.8688 1.8688 2.0614 2.0614 5.0009 5.0009 5.3456 5.3456 5.5520 5.5520 8.4797 8.4797 8.6652 8.6652 9.9936 9.9936 11.0494 11.0494 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 0.0000 0.0000 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 0.0733-0.0456 ( 8021 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6558 -22.6558 -22.6123 -22.6123 -18.0881 -18.0881 -18.0549 -18.0549 -16.3969 -16.3969 -16.2393 -16.2393 -8.5102 -8.5102 -7.9176 -7.9176 -6.3236 -6.3236 -6.2816 -6.2816 -6.1768 -6.1768 -5.8971 -5.8971 -5.1303 -5.1303 -4.9215 -4.9215 -4.5824 -4.5824 -4.4871 -4.4871 -4.4539 -4.4539 -4.4117 -4.4117 -3.3374 -3.3374 -1.0097 -1.0097 0.0142 0.0142 0.0728 0.0728 0.2871 0.2871 0.3179 0.3179 0.6447 0.6447 1.1112 1.1112 1.1627 1.1627 1.5067 1.5067 1.7952 1.7952 2.0859 2.0859 5.0053 5.0053 5.2765 5.2765 5.5292 5.5292 8.3491 8.3491 8.9222 8.9222 10.1067 10.1067 11.2701 11.2701 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 0.0000 0.0000 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 0.3079 0.1922 ( 8036 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6529 -22.6529 -22.6125 -22.6125 -18.0825 -18.0825 -18.0734 -18.0734 -16.3578 -16.3578 -16.2748 -16.2748 -8.4617 -8.4617 -7.9258 -7.9258 -6.3284 -6.3284 -6.2458 -6.2458 -6.2322 -6.2322 -5.9063 -5.9063 -5.2606 -5.2606 -4.7367 -4.7367 -4.6303 -4.6303 -4.5320 -4.5320 -4.4068 -4.4068 -4.3806 -4.3806 -3.2816 -3.2816 -1.1113 -1.1113 0.0469 0.0469 0.0964 0.0964 0.2330 0.2330 0.3182 0.3182 0.5962 0.5962 1.0760 1.0760 1.1511 1.1511 1.5149 1.5149 1.7497 1.7497 2.1179 2.1179 4.9357 4.9357 5.3640 5.3640 5.5087 5.5087 8.5844 8.5844 9.4102 9.4102 10.2507 10.2507 10.7808 10.7808 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 0.0000 0.0000 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 0.3079 0.4067 ( 8037 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6481 -22.6481 -22.6167 -22.6167 -18.0886 -18.0886 -18.0685 -18.0685 -16.3944 -16.3944 -16.2391 -16.2391 -8.4895 -8.4895 -7.8544 -7.8544 -6.3129 -6.3129 -6.2215 -6.2215 -6.1966 -6.1966 -5.9543 -5.9543 -5.2810 -5.2810 -4.7912 -4.7912 -4.6350 -4.6350 -4.5138 -4.5138 -4.4344 -4.4344 -4.4001 -4.4001 -3.3554 -3.3554 -0.9364 -0.9364 0.0227 0.0227 0.0812 0.0812 0.2543 0.2543 0.3021 0.3021 0.5959 0.5959 1.0705 1.0705 1.1624 1.1624 1.5027 1.5027 1.7462 1.7462 2.0987 2.0987 5.0530 5.0530 5.3236 5.3236 5.4627 5.4627 8.5145 8.5145 9.4070 9.4070 10.1144 10.1144 10.5425 10.5425 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 0.0000 0.0000 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 0.3079-0.2367 ( 8035 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6394 -22.6394 -22.6251 -22.6251 -18.0931 -18.0931 -18.0650 -18.0650 -16.3974 -16.3974 -16.2384 -16.2384 -8.4831 -8.4831 -7.8387 -7.8387 -6.2675 -6.2675 -6.2019 -6.2019 -6.1254 -6.1254 -6.0439 -6.0439 -5.2383 -5.2383 -4.9364 -4.9364 -4.6072 -4.6072 -4.5587 -4.5587 -4.4243 -4.4243 -4.3909 -4.3909 -3.3285 -3.3285 -0.9849 -0.9849 -0.0468 -0.0468 0.0595 0.0595 0.2827 0.2827 0.3385 0.3385 0.6095 0.6095 1.0785 1.0785 1.1689 1.1689 1.4948 1.4948 1.8170 1.8170 2.0481 2.0481 5.0455 5.0455 5.3681 5.3681 5.5388 5.5388 8.4336 8.4336 8.9804 8.9804 10.1761 10.1761 10.8546 10.8546 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 0.0000 0.0000 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 0.3079-0.0222 ( 8015 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6471 -22.6471 -22.6179 -22.6179 -18.0892 -18.0892 -18.0675 -18.0675 -16.3624 -16.3624 -16.2726 -16.2726 -8.4531 -8.4531 -7.9147 -7.9147 -6.2927 -6.2927 -6.2293 -6.2293 -6.1733 -6.1733 -5.9688 -5.9688 -5.2194 -5.2194 -4.8935 -4.8935 -4.6142 -4.6142 -4.5398 -4.5398 -4.3982 -4.3982 -4.3844 -4.3844 -3.2450 -3.2450 -1.1821 -1.1821 0.0132 0.0132 0.0957 0.0957 0.2564 0.2564 0.3235 0.3235 0.6050 0.6050 1.0917 1.0917 1.1561 1.1561 1.5002 1.5002 1.8131 1.8131 2.0740 2.0740 4.9335 4.9335 5.4113 5.4113 5.5770 5.5770 8.5639 8.5639 8.9114 8.9114 10.3338 10.3338 11.2826 11.2829 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 0.0000 0.0000 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 = 0.4000-0.3960 0.1220 ( 8017 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6579 -22.6579 -22.6044 -22.6044 -18.0911 -18.0911 -18.0781 -18.0781 -16.3817 -16.3817 -16.2447 -16.2447 -8.4142 -8.4142 -7.9751 -7.9751 -6.3564 -6.3564 -6.2217 -6.2217 -6.1067 -6.1067 -5.9893 -5.9893 -5.2818 -5.2818 -4.6704 -4.6704 -4.5934 -4.5934 -4.5112 -4.5112 -4.4641 -4.4641 -4.3933 -4.3933 -3.3952 -3.3952 -0.8732 -0.8732 -0.0130 -0.0130 0.1227 0.1227 0.2082 0.2082 0.3210 0.3210 0.5514 0.5514 0.9815 0.9815 1.1283 1.1283 1.5505 1.5505 1.7001 1.7001 2.1236 2.1236 4.9028 4.9028 5.1857 5.1857 5.5049 5.5049 8.5282 8.5282 10.1754 10.1754 10.3063 10.3063 10.5769 10.5769 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 0.0000 0.0000 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 = 0.4000-0.3960 0.3365 ( 8017 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6495 -22.6495 -22.6124 -22.6124 -18.0928 -18.0928 -18.0774 -18.0774 -16.3828 -16.3828 -16.2461 -16.2461 -8.4678 -8.4678 -7.8743 -7.8743 -6.3011 -6.3011 -6.2185 -6.2185 -6.1114 -6.1114 -6.0062 -6.0062 -5.2858 -5.2858 -4.7311 -4.7311 -4.6359 -4.6359 -4.5277 -4.5277 -4.4774 -4.4774 -4.3876 -4.3876 -3.3617 -3.3617 -0.9070 -0.9070 0.0169 0.0169 0.1198 0.1198 0.1854 0.1854 0.2994 0.2994 0.5556 0.5556 0.9865 0.9865 1.1293 1.1293 1.5331 1.5331 1.7080 1.7080 2.1243 2.1243 5.0079 5.0079 5.2709 5.2709 5.4383 5.4383 8.6016 8.6016 9.9181 9.9181 10.1458 10.1458 10.6864 10.6864 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 0.0000 0.0000 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 = 0.4000-0.3960-0.3069 ( 8014 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6314 -22.6314 -22.6302 -22.6302 -18.0902 -18.0902 -18.0807 -18.0807 -16.3547 -16.3547 -16.2778 -16.2778 -8.4863 -8.4863 -7.8230 -7.8230 -6.2302 -6.2302 -6.1813 -6.1813 -6.1428 -6.1428 -6.0238 -6.0238 -5.2785 -5.2785 -4.8366 -4.8366 -4.6138 -4.6138 -4.5706 -4.5706 -4.5063 -4.5063 -4.3822 -4.3822 -3.2495 -3.2495 -1.1044 -1.1044 0.0185 0.0185 0.0728 0.0728 0.2084 0.2084 0.3459 0.3459 0.5561 0.5561 0.9838 0.9838 1.1552 1.1552 1.5184 1.5184 1.7449 1.7449 2.0891 2.0891 5.1017 5.1017 5.2928 5.2928 5.5171 5.5171 8.5098 8.5098 9.8207 9.8207 10.0633 10.0633 10.6994 10.6994 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 0.0000 0.0000 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 = 0.4000-0.3960-0.0924 ( 8016 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6503 -22.6503 -22.6118 -22.6118 -18.0874 -18.0874 -18.0825 -18.0825 -16.3535 -16.3535 -16.2765 -16.2765 -8.4395 -8.4395 -7.9191 -7.9191 -6.2931 -6.2931 -6.2105 -6.2105 -6.1203 -6.1203 -5.9882 -5.9882 -5.2781 -5.2781 -4.7819 -4.7819 -4.5785 -4.5785 -4.5316 -4.5316 -4.4885 -4.4885 -4.4016 -4.4016 -3.2830 -3.2830 -1.0756 -1.0756 0.0281 0.0281 0.0978 0.0978 0.2011 0.2011 0.3473 0.3473 0.5456 0.5456 0.9903 0.9903 1.1462 1.1462 1.5211 1.5211 1.7441 1.7441 2.0899 2.0899 4.9557 4.9557 5.3538 5.3538 5.4842 5.4842 8.4426 8.4426 9.9768 9.9768 10.3706 10.3706 10.4773 10.4773 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 0.0000 0.0000 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 = 0.4000-0.1614 0.1454 ( 8039 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6603 -22.6603 -22.6053 -22.6053 -18.0884 -18.0884 -18.0669 -18.0669 -16.3825 -16.3825 -16.2470 -16.2470 -8.4570 -8.4570 -8.0019 -8.0019 -6.3698 -6.3698 -6.2635 -6.2635 -6.2028 -6.2028 -5.8265 -5.8265 -5.1683 -5.1683 -4.6943 -4.6943 -4.6130 -4.6130 -4.5471 -4.5471 -4.4565 -4.4565 -4.3935 -4.3935 -3.3746 -3.3746 -0.9486 -0.9486 0.0190 0.0190 0.1545 0.1545 0.2172 0.2172 0.3098 0.3098 0.5748 0.5748 0.9999 0.9999 1.1403 1.1403 1.5344 1.5344 1.7441 1.7441 2.1410 2.1410 4.9032 4.9032 5.2214 5.2214 5.4261 5.4261 8.4100 8.4100 9.9338 9.9338 10.4195 10.4195 10.7518 10.7518 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 0.0000 0.0000 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 = 0.4000-0.1614 0.3599 ( 8022 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6464 -22.6464 -22.6188 -22.6188 -18.0838 -18.0838 -18.0723 -18.0723 -16.3515 -16.3515 -16.2819 -16.2819 -8.4789 -8.4789 -7.9523 -7.9523 -6.3078 -6.3078 -6.2333 -6.2333 -6.1638 -6.1638 -5.9191 -5.9191 -5.1538 -5.1538 -4.7714 -4.7714 -4.6235 -4.6235 -4.5649 -4.5649 -4.4712 -4.4712 -4.3887 -4.3887 -3.2679 -3.2679 -1.1610 -1.1610 0.0388 0.0388 0.1287 0.1287 0.2197 0.2197 0.3044 0.3044 0.5789 0.5789 1.0033 1.0033 1.1379 1.1379 1.5195 1.5195 1.8128 1.8128 2.1482 2.1482 4.9197 4.9197 5.3607 5.3607 5.4509 5.4509 8.5713 8.5713 9.4883 9.4883 10.3060 10.3060 10.8796 10.8796 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 0.0000 0.0000 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 = 0.4000-0.1614-0.2835 ( 8019 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6404 -22.6404 -22.6243 -22.6243 -18.0875 -18.0875 -18.0697 -18.0697 -16.3654 -16.3654 -16.2696 -16.2696 -8.5148 -8.5148 -7.8715 -7.8715 -6.2490 -6.2490 -6.1991 -6.1991 -6.1539 -6.1539 -6.0000 -6.0000 -5.1426 -5.1426 -4.8789 -4.8789 -4.6160 -4.6160 -4.5448 -4.5448 -4.4892 -4.4892 -4.4182 -4.4182 -3.2613 -3.2613 -1.1271 -1.1271 0.0071 0.0071 0.0596 0.0596 0.2502 0.2502 0.3690 0.3690 0.5911 0.5911 0.9837 0.9837 1.1630 1.1630 1.5141 1.5141 1.8025 1.8025 2.1079 2.1079 5.0549 5.0549 5.2781 5.2781 5.5208 5.5208 8.5192 8.5192 9.1736 9.1736 10.1214 10.1214 11.0471 11.0471 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 0.0000 0.0000 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 = 0.4000-0.1614-0.0690 ( 8039 PWs) bands (ev): -81.4650 -81.4650 -50.3289 -50.3289 -46.1303 -46.1303 -45.4798 -45.4798 -22.6577 -22.6577 -22.6075 -22.6075 -18.0909 -18.0909 -18.0654 -18.0654 -16.3909 -16.3909 -16.2403 -16.2403 -8.4968 -8.4968 -7.9197 -7.9197 -6.3285 -6.3285 -6.2295 -6.2295 -6.2061 -6.2061 -5.8728 -5.8728 -5.1650 -5.1650 -4.8139 -4.8139 -4.5585 -4.5585 -4.5415 -4.5415 -4.5008 -4.5008 -4.4133 -4.4133 -3.3638 -3.3638 -0.9232 -0.9232 0.0218 0.0218 0.1008 0.1008 0.2348 0.2348 0.3528 0.3528 0.5829 0.5829 0.9859 0.9859 1.1576 1.1576 1.5202 1.5202 1.7347 1.7347 2.1016 2.1016 5.0229 5.0229 5.2895 5.2895 5.3631 5.3631 8.3360 8.3360 9.5612 9.5612 10.1970 10.1970 10.9163 10.9163 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 0.0000 0.0000 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 2.6417 ev ! total energy = -477.58213199 Ry Harris-Foulkes estimate = -477.58213199 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -375.86954724 Ry hartree contribution = 210.40758808 Ry xc contribution = -88.31666003 Ry ewald contribution = -223.80351279 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file H6PdxNOx4.save init_run : 4.05s CPU 4.23s WALL ( 1 calls) electrons : 143.62s CPU 146.76s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 3.29s WALL ( 1 calls) potinit : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 122.22s CPU 123.70s WALL ( 13 calls) sum_band : 19.51s CPU 20.32s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.16s CPU 0.15s WALL ( 14 calls) newd : 1.63s CPU 2.50s WALL ( 14 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.47s WALL ( 1134 calls) cegterg : 118.76s CPU 120.11s WALL ( 546 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.22s WALL ( 546 calls) addusdens : 1.48s CPU 2.11s WALL ( 13 calls) Called by *egterg: h_psi : 76.57s CPU 77.70s WALL ( 2259 calls) s_psi : 3.67s CPU 3.69s WALL ( 2259 calls) g_psi : 0.26s CPU 0.21s WALL ( 1671 calls) cdiaghg : 24.74s CPU 24.78s WALL ( 2217 calls) cegterg:over : 5.46s CPU 5.37s WALL ( 1671 calls) cegterg:upda : 4.30s CPU 4.53s WALL ( 1671 calls) cegterg:last : 1.51s CPU 1.57s WALL ( 546 calls) cdiaghg:chol : 1.46s CPU 1.46s WALL ( 2217 calls) cdiaghg:inve : 0.90s CPU 1.01s WALL ( 2217 calls) cdiaghg:para : 1.92s CPU 1.82s WALL ( 4434 calls) Called by h_psi: h_psi:vloc : 67.36s CPU 68.41s WALL ( 2259 calls) h_psi:vnl : 8.89s CPU 8.92s WALL ( 2259 calls) add_vuspsi : 3.84s CPU 4.06s WALL ( 2259 calls) General routines calbec : 6.88s CPU 6.63s WALL ( 2805 calls) fft : 0.39s CPU 0.38s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 72.42s CPU 73.75s WALL ( 568940 calls) interpolate : 0.12s CPU 0.12s WALL ( 108 calls) Parallel routines fft_scatter : 25.76s CPU 26.51s WALL ( 569466 calls) PWSCF : 2m33.70s CPU 2m39.14s WALL This run was terminated on: 19:17:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=