Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:54 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 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 94 53 15 4720 2037 307 Max 95 54 16 4726 2064 312 Sum 3385 1941 547 170039 73849 11129 bravais-lattice index = 14 lattice parameter (alat) = 11.8041 a.u. unit-cell volume = 1749.9852 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.804115 celldm(2)= 1.000000 celldm(3)= 1.119833 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.311868 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.311868 0.950125 0.000000 ) a(3) = ( 0.000000 0.000000 1.119833 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.328239 -0.000000 ) b(2) = ( 0.000000 1.052493 -0.000000 ) b(3) = ( 0.000000 0.000000 0.892991 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2232476), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4464953), wk = 0.0100000 k( 4) = ( 0.0000000 0.2104985 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2104985 0.2232476), wk = 0.0200000 k( 6) = ( 0.0000000 0.2104985 -0.4464953), wk = 0.0200000 k( 7) = ( 0.0000000 0.4209970 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4209970 0.2232476), wk = 0.0200000 k( 9) = ( 0.0000000 0.4209970 -0.4464953), wk = 0.0200000 k( 10) = ( 0.2000000 0.0656478 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0656478 0.2232476), wk = 0.0200000 k( 12) = ( 0.2000000 0.0656478 -0.4464953), wk = 0.0200000 k( 13) = ( 0.2000000 0.2761463 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2761463 0.2232476), wk = 0.0200000 k( 15) = ( 0.2000000 0.2761463 -0.4464953), wk = 0.0200000 k( 16) = ( 0.2000000 0.4866448 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4866448 0.2232476), wk = 0.0200000 k( 18) = ( 0.2000000 0.4866448 -0.4464953), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3553493 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3553493 0.2232476), wk = 0.0200000 k( 21) = ( 0.2000000 -0.3553493 -0.4464953), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1448508 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1448508 0.2232476), wk = 0.0200000 k( 24) = ( 0.2000000 -0.1448508 -0.4464953), wk = 0.0200000 k( 25) = ( 0.4000000 0.1312955 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.1312955 0.2232476), wk = 0.0200000 k( 27) = ( 0.4000000 0.1312955 -0.4464953), wk = 0.0200000 k( 28) = ( 0.4000000 0.3417941 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.3417941 0.2232476), wk = 0.0200000 k( 30) = ( 0.4000000 0.3417941 -0.4464953), wk = 0.0200000 k( 31) = ( 0.4000000 0.5522926 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.5522926 0.2232476), wk = 0.0200000 k( 33) = ( 0.4000000 0.5522926 -0.4464953), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2897015 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2897015 0.2232476), wk = 0.0200000 k( 36) = ( 0.4000000 -0.2897015 -0.4464953), wk = 0.0200000 k( 37) = ( 0.4000000 -0.0792030 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.0792030 0.2232476), wk = 0.0200000 k( 39) = ( 0.4000000 -0.0792030 -0.4464953), wk = 0.0200000 k( 40) = ( 0.0000000 -0.2104985 0.2232476), wk = 0.0200000 k( 41) = ( 0.0000000 -0.4209970 0.2232476), wk = 0.0200000 k( 42) = ( -0.2000000 -0.0656478 0.2232476), wk = 0.0200000 k( 43) = ( -0.2000000 -0.2761463 0.2232476), wk = 0.0200000 k( 44) = ( -0.2000000 -0.4866448 0.2232476), wk = 0.0200000 k( 45) = ( -0.2000000 0.3553493 0.2232476), wk = 0.0200000 k( 46) = ( -0.2000000 0.1448508 0.2232476), wk = 0.0200000 k( 47) = ( -0.4000000 -0.1312955 0.2232476), wk = 0.0200000 k( 48) = ( -0.4000000 -0.3417941 0.2232476), wk = 0.0200000 k( 49) = ( -0.4000000 -0.5522926 0.2232476), wk = 0.0200000 k( 50) = ( -0.4000000 0.2897015 0.2232476), wk = 0.0200000 k( 51) = ( -0.4000000 0.0792030 0.2232476), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 27) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 40) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0200000 k( 41) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( -0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 43) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 44) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 45) = ( -0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 47) = ( -0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 48) = ( -0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 49) = ( -0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 50) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 51) = ( -0.4000000 0.2000000 0.2500000), wk = 0.0200000 Dense grid: 170039 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 73849 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 520, 76) NL pseudopotentials 0.76 Mb ( 260, 192) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4724) G-vector shells 0.02 Mb ( 2318) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 520, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99838, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 63.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.6 total cpu time spent up to now is 29.1 secs total energy = -416.71987365 Ry Harris-Foulkes estimate = -416.98861190 Ry estimated scf accuracy < 0.39302040 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 4.3 total cpu time spent up to now is 45.7 secs total energy = -416.61844042 Ry Harris-Foulkes estimate = -417.26222242 Ry estimated scf accuracy < 1.94714105 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 3.8 total cpu time spent up to now is 61.6 secs total energy = -416.90460788 Ry Harris-Foulkes estimate = -416.93724248 Ry estimated scf accuracy < 0.08587160 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.9 total cpu time spent up to now is 74.0 secs total energy = -416.85298966 Ry Harris-Foulkes estimate = -417.03410023 Ry estimated scf accuracy < 3.86514327 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.9 secs total energy = -416.92585985 Ry Harris-Foulkes estimate = -416.92768227 Ry estimated scf accuracy < 0.01441368 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.3 total cpu time spent up to now is 97.8 secs total energy = -416.92699358 Ry Harris-Foulkes estimate = -416.92710325 Ry estimated scf accuracy < 0.00272431 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 3.1 total cpu time spent up to now is 110.4 secs total energy = -416.92715355 Ry Harris-Foulkes estimate = -416.92715574 Ry estimated scf accuracy < 0.00002487 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 4.5 total cpu time spent up to now is 130.2 secs total energy = -416.92717861 Ry Harris-Foulkes estimate = -416.92718013 Ry estimated scf accuracy < 0.00001051 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 141.2 secs total energy = -416.92717915 Ry Harris-Foulkes estimate = -416.92717930 Ry estimated scf accuracy < 0.00000236 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-09, avg # of iterations = 3.7 total cpu time spent up to now is 154.5 secs total energy = -416.92717937 Ry Harris-Foulkes estimate = -416.92717943 Ry estimated scf accuracy < 0.00000066 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 1.1 total cpu time spent up to now is 165.5 secs total energy = -416.92717939 Ry Harris-Foulkes estimate = -416.92717940 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 180.8 secs total energy = -416.92717940 Ry Harris-Foulkes estimate = -416.92717940 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 1.9 total cpu time spent up to now is 192.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9215 PWs) bands (ev): -11.4026 -11.4026 -11.3119 -11.3119 -11.2056 -11.2056 -11.2055 -11.2055 -2.7761 -2.7761 -2.7500 -2.7500 -2.6894 -2.6894 -2.6182 -2.6182 -2.5851 -2.5851 -2.5781 -2.5781 -2.5376 -2.5376 -2.5153 -2.5153 -2.2054 -2.2054 -2.0931 -2.0931 -2.0871 -2.0871 -2.0614 -2.0614 -2.0182 -2.0182 -1.9911 -1.9911 -1.9897 -1.9897 -1.9513 -1.9513 -1.9054 -1.9054 -1.8541 -1.8541 -1.8399 -1.8399 -1.8002 -1.8002 -1.2153 -1.2153 -0.5465 -0.5465 -0.3349 -0.3349 -0.3118 -0.3118 -0.0640 -0.0640 -0.0475 -0.0475 0.1546 0.1546 0.1823 0.1823 0.2322 0.2322 0.2505 0.2505 0.3011 0.3011 0.4763 0.4763 0.6008 0.6008 2.5230 2.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9662 0.9662 0.7885 0.7885 0.0867 0.0867 0.0243 0.0243 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2232 ( 9225 PWs) bands (ev): -11.3893 -11.3893 -11.3251 -11.3251 -11.2056 -11.2056 -11.2055 -11.2055 -2.7705 -2.7705 -2.7530 -2.7530 -2.6818 -2.6818 -2.6243 -2.6243 -2.6078 -2.6078 -2.5736 -2.5736 -2.5338 -2.5338 -2.5112 -2.5112 -2.1957 -2.1957 -2.1113 -2.1113 -2.0772 -2.0772 -2.0725 -2.0725 -2.0290 -2.0290 -2.0087 -2.0087 -1.9710 -1.9710 -1.9214 -1.9214 -1.9040 -1.9040 -1.8476 -1.8476 -1.8365 -1.8365 -1.8239 -1.8239 -1.1135 -1.1135 -0.6384 -0.6384 -0.3282 -0.3282 -0.2380 -0.2380 -0.2128 -0.2128 -0.1859 -0.1859 -0.1842 -0.1842 0.1173 0.1173 0.3529 0.3529 0.3558 0.3558 0.4893 0.4893 0.5840 0.5840 0.8912 0.8912 2.2784 2.2784 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 0.9977 0.9977 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 0.0000-0.4465 ( 9240 PWs) bands (ev): -11.3571 -11.3571 -11.3571 -11.3571 -11.2056 -11.2056 -11.2056 -11.2056 -2.7603 -2.7603 -2.7603 -2.7603 -2.6575 -2.6575 -2.6575 -2.6575 -2.5988 -2.5988 -2.5988 -2.5988 -2.5144 -2.5144 -2.5144 -2.5144 -2.1628 -2.1628 -2.1628 -2.1628 -2.0576 -2.0576 -2.0576 -2.0576 -2.0416 -2.0416 -2.0416 -2.0416 -1.9314 -1.9314 -1.9314 -1.9314 -1.8724 -1.8724 -1.8724 -1.8724 -1.8322 -1.8322 -1.8322 -1.8322 -0.8797 -0.8797 -0.8797 -0.8797 -0.3388 -0.3388 -0.3388 -0.3388 -0.2769 -0.2769 -0.2769 -0.2769 -0.0492 -0.0492 -0.0492 -0.0492 0.4291 0.4291 0.4291 0.4291 0.5344 0.5344 0.5344 0.5344 1.6352 1.6352 1.6352 1.6352 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 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 0.2105-0.0000 ( 9232 PWs) bands (ev): -11.3838 -11.3838 -11.3000 -11.3000 -11.2289 -11.2289 -11.2092 -11.2092 -2.7810 -2.7810 -2.7559 -2.7559 -2.6861 -2.6861 -2.6291 -2.6291 -2.6009 -2.6009 -2.5888 -2.5888 -2.5460 -2.5460 -2.5153 -2.5153 -2.2146 -2.2146 -2.1137 -2.1137 -2.0933 -2.0933 -2.0705 -2.0705 -2.0358 -2.0358 -2.0000 -2.0000 -1.9722 -1.9722 -1.9267 -1.9267 -1.9135 -1.9135 -1.8594 -1.8594 -1.8449 -1.8449 -1.8057 -1.8057 -1.0972 -1.0972 -0.5099 -0.5099 -0.3920 -0.3920 -0.2683 -0.2683 -0.2522 -0.2522 -0.0765 -0.0765 -0.0587 -0.0587 0.1533 0.1533 0.1970 0.1970 0.2919 0.2919 0.3475 0.3475 0.4949 0.4949 0.9410 0.9410 2.7613 2.7613 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 0.9692 0.9692 0.5586 0.5586 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2105 0.2232 ( 9218 PWs) bands (ev): -11.3714 -11.3714 -11.3122 -11.3122 -11.2261 -11.2261 -11.2121 -11.2121 -2.7768 -2.7768 -2.7594 -2.7594 -2.6807 -2.6807 -2.6366 -2.6366 -2.6144 -2.6144 -2.5720 -2.5720 -2.5477 -2.5477 -2.5155 -2.5155 -2.2060 -2.2060 -2.1280 -2.1280 -2.0829 -2.0829 -2.0697 -2.0697 -2.0348 -2.0348 -2.0007 -2.0007 -1.9721 -1.9721 -1.9191 -1.9191 -1.9073 -1.9073 -1.8623 -1.8623 -1.8428 -1.8428 -1.8153 -1.8153 -1.0432 -1.0432 -0.6472 -0.6472 -0.4172 -0.4172 -0.2787 -0.2787 -0.2409 -0.2409 -0.2252 -0.2252 -0.1054 -0.1054 0.1853 0.1853 0.2758 0.2758 0.3455 0.3455 0.3849 0.3849 0.4782 0.4782 1.2376 1.2376 2.4496 2.4496 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 0.7488 0.7488 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2105-0.4465 ( 9226 PWs) bands (ev): -11.3417 -11.3417 -11.3417 -11.3417 -11.2191 -11.2191 -11.2191 -11.2191 -2.7697 -2.7697 -2.7658 -2.7658 -2.6714 -2.6714 -2.6500 -2.6500 -2.6136 -2.6136 -2.5805 -2.5805 -2.5341 -2.5341 -2.5184 -2.5184 -2.1928 -2.1928 -2.1477 -2.1477 -2.0759 -2.0759 -2.0563 -2.0563 -2.0418 -2.0418 -2.0102 -2.0102 -1.9540 -1.9540 -1.9334 -1.9334 -1.8782 -1.8782 -1.8719 -1.8719 -1.8486 -1.8486 -1.8189 -1.8189 -0.8865 -0.8865 -0.8856 -0.8856 -0.3866 -0.3866 -0.3820 -0.3820 -0.2775 -0.2775 -0.2757 -0.2757 0.0309 0.0309 0.0312 0.0312 0.3915 0.3915 0.3927 0.3927 0.4266 0.4266 0.4278 0.4278 1.8566 1.8566 1.8581 1.8581 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 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 0.4210-0.0000 ( 9222 PWs) bands (ev): -11.3352 -11.3352 -11.2766 -11.2766 -11.2697 -11.2697 -11.2345 -11.2345 -2.7816 -2.7816 -2.7702 -2.7702 -2.6822 -2.6822 -2.6610 -2.6610 -2.6111 -2.6111 -2.6044 -2.6044 -2.5472 -2.5472 -2.5325 -2.5325 -2.2136 -2.2136 -2.1710 -2.1710 -2.0793 -2.0793 -2.0704 -2.0704 -2.0555 -2.0555 -2.0267 -2.0267 -1.9575 -1.9575 -1.9410 -1.9410 -1.8802 -1.8802 -1.8603 -1.8603 -1.8456 -1.8456 -1.8209 -1.8209 -0.8922 -0.8922 -0.6756 -0.6756 -0.3684 -0.3684 -0.3160 -0.3160 -0.1730 -0.1730 -0.0350 -0.0350 -0.0215 -0.0215 -0.0076 -0.0076 0.0912 0.0912 0.2465 0.2465 0.2835 0.2835 0.3066 0.3066 1.7105 1.7105 2.4280 2.4280 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 0.9997 0.9997 0.0322 0.0322 0.0022 0.0022 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4210 0.2232 ( 9222 PWs) bands (ev): -11.3255 -11.3255 -11.2795 -11.2795 -11.2701 -11.2701 -11.2405 -11.2405 -2.7813 -2.7813 -2.7726 -2.7726 -2.6836 -2.6836 -2.6614 -2.6614 -2.6157 -2.6157 -2.5818 -2.5818 -2.5532 -2.5532 -2.5314 -2.5314 -2.2137 -2.2137 -2.1540 -2.1540 -2.0890 -2.0890 -2.0650 -2.0650 -2.0434 -2.0434 -2.0091 -2.0091 -1.9573 -1.9573 -1.9394 -1.9394 -1.8928 -1.8928 -1.8653 -1.8653 -1.8549 -1.8549 -1.8212 -1.8212 -0.9311 -0.9311 -0.7945 -0.7945 -0.4246 -0.4246 -0.3234 -0.3234 -0.1569 -0.1569 -0.1032 -0.1032 -0.0205 -0.0205 0.0786 0.0786 0.1708 0.1708 0.2387 0.2387 0.2967 0.2967 0.3426 0.3426 1.8885 1.8885 2.4527 2.4527 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 0.9999 0.9999 0.8970 0.8970 0.0558 0.0558 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4210-0.4465 ( 9226 PWs) bands (ev): -11.3024 -11.3024 -11.3024 -11.3024 -11.2553 -11.2553 -11.2553 -11.2553 -2.7800 -2.7800 -2.7756 -2.7756 -2.6850 -2.6850 -2.6616 -2.6616 -2.6111 -2.6111 -2.5689 -2.5689 -2.5540 -2.5540 -2.5354 -2.5354 -2.2128 -2.2128 -2.1352 -2.1352 -2.0914 -2.0914 -2.0682 -2.0682 -2.0290 -2.0290 -1.9805 -1.9805 -1.9749 -1.9749 -1.9406 -1.9406 -1.8923 -1.8923 -1.8811 -1.8811 -1.8528 -1.8528 -1.8275 -1.8275 -0.9315 -0.9315 -0.9305 -0.9305 -0.4273 -0.4273 -0.4135 -0.4135 -0.1444 -0.1444 -0.1403 -0.1403 0.0829 0.0829 0.0846 0.0846 0.2423 0.2423 0.2437 0.2437 0.3186 0.3186 0.3193 0.3193 2.2685 2.2685 2.2710 2.2710 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 0.9998 0.9998 0.9998 0.9998 0.0432 0.0432 0.0393 0.0393 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0656-0.0000 ( 9232 PWs) bands (ev): -11.3838 -11.3838 -11.3000 -11.3000 -11.2289 -11.2289 -11.2092 -11.2092 -2.7810 -2.7810 -2.7559 -2.7559 -2.6861 -2.6861 -2.6291 -2.6291 -2.6009 -2.6009 -2.5888 -2.5888 -2.5460 -2.5460 -2.5153 -2.5153 -2.2146 -2.2146 -2.1137 -2.1137 -2.0933 -2.0933 -2.0705 -2.0705 -2.0358 -2.0358 -2.0000 -2.0000 -1.9722 -1.9722 -1.9267 -1.9267 -1.9135 -1.9135 -1.8594 -1.8594 -1.8449 -1.8449 -1.8057 -1.8057 -1.0972 -1.0972 -0.5099 -0.5099 -0.3920 -0.3920 -0.2683 -0.2683 -0.2522 -0.2522 -0.0765 -0.0765 -0.0587 -0.0587 0.1533 0.1533 0.1970 0.1970 0.2919 0.2919 0.3475 0.3475 0.4949 0.4949 0.9410 0.9410 2.7613 2.7613 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 0.9692 0.9692 0.5586 0.5586 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0656 0.2232 ( 9218 PWs) bands (ev): -11.3714 -11.3714 -11.3122 -11.3122 -11.2261 -11.2261 -11.2121 -11.2121 -2.7768 -2.7768 -2.7594 -2.7594 -2.6807 -2.6807 -2.6366 -2.6366 -2.6144 -2.6144 -2.5720 -2.5720 -2.5478 -2.5478 -2.5155 -2.5155 -2.2060 -2.2060 -2.1280 -2.1280 -2.0829 -2.0829 -2.0697 -2.0697 -2.0348 -2.0348 -2.0007 -2.0007 -1.9721 -1.9721 -1.9191 -1.9191 -1.9073 -1.9073 -1.8623 -1.8623 -1.8428 -1.8428 -1.8153 -1.8153 -1.0432 -1.0432 -0.6472 -0.6472 -0.4172 -0.4172 -0.2787 -0.2787 -0.2409 -0.2409 -0.2252 -0.2252 -0.1054 -0.1054 0.1853 0.1853 0.2758 0.2758 0.3455 0.3455 0.3849 0.3849 0.4782 0.4782 1.2376 1.2376 2.4496 2.4496 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 0.7488 0.7488 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0656-0.4465 ( 9226 PWs) bands (ev): -11.3417 -11.3417 -11.3417 -11.3417 -11.2191 -11.2191 -11.2191 -11.2191 -2.7697 -2.7697 -2.7658 -2.7658 -2.6714 -2.6714 -2.6500 -2.6500 -2.6136 -2.6136 -2.5805 -2.5805 -2.5341 -2.5341 -2.5184 -2.5184 -2.1928 -2.1928 -2.1477 -2.1477 -2.0759 -2.0759 -2.0563 -2.0563 -2.0418 -2.0418 -2.0102 -2.0102 -1.9540 -1.9540 -1.9334 -1.9334 -1.8782 -1.8782 -1.8719 -1.8719 -1.8486 -1.8486 -1.8189 -1.8189 -0.8865 -0.8865 -0.8856 -0.8856 -0.3866 -0.3866 -0.3820 -0.3820 -0.2775 -0.2775 -0.2757 -0.2757 0.0309 0.0309 0.0312 0.0312 0.3915 0.3915 0.3927 0.3927 0.4266 0.4266 0.4278 0.4278 1.8566 1.8566 1.8581 1.8581 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 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 0.2761-0.0000 ( 9211 PWs) bands (ev): -11.3472 -11.3472 -11.2664 -11.2664 -11.2530 -11.2530 -11.2526 -11.2526 -2.7796 -2.7796 -2.7639 -2.7639 -2.6915 -2.6915 -2.6401 -2.6401 -2.6267 -2.6267 -2.5948 -2.5948 -2.5519 -2.5519 -2.5084 -2.5084 -2.2270 -2.2270 -2.1313 -2.1313 -2.1129 -2.1129 -2.0844 -2.0844 -2.0368 -2.0368 -2.0006 -2.0006 -1.9454 -1.9454 -1.9304 -1.9304 -1.8979 -1.8979 -1.8599 -1.8599 -1.8503 -1.8503 -1.7960 -1.7960 -0.8793 -0.8793 -0.6071 -0.6071 -0.5198 -0.5198 -0.3577 -0.3577 -0.1055 -0.1055 -0.0560 -0.0560 -0.0251 -0.0251 0.0191 0.0191 0.2099 0.2099 0.2410 0.2410 0.3159 0.3159 0.3333 0.3333 1.3123 1.3123 2.7085 2.7085 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 0.3296 0.3296 0.0475 0.0475 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2761 0.2232 ( 9229 PWs) bands (ev): -11.3354 -11.3354 -11.2783 -11.2783 -11.2528 -11.2528 -11.2525 -11.2525 -2.7780 -2.7780 -2.7670 -2.7670 -2.6852 -2.6852 -2.6429 -2.6429 -2.6260 -2.6260 -2.5793 -2.5793 -2.5587 -2.5587 -2.5141 -2.5141 -2.2185 -2.2185 -2.1356 -2.1356 -2.1004 -2.1004 -2.0728 -2.0728 -2.0377 -2.0377 -1.9981 -1.9981 -1.9525 -1.9525 -1.9346 -1.9346 -1.8937 -1.8937 -1.8629 -1.8629 -1.8406 -1.8406 -1.8019 -1.8019 -0.8938 -0.8938 -0.7477 -0.7477 -0.4972 -0.4972 -0.4429 -0.4429 -0.1280 -0.1280 -0.1046 -0.1046 0.0226 0.0226 0.1480 0.1480 0.2347 0.2347 0.2457 0.2457 0.2815 0.2815 0.3117 0.3117 1.5877 1.5877 2.5264 2.5264 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 0.9789 0.9789 0.0735 0.0735 0.0342 0.0342 0.0025 0.0025 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2761-0.4465 ( 9232 PWs) bands (ev): -11.3069 -11.3069 -11.3069 -11.3069 -11.2525 -11.2525 -11.2525 -11.2525 -2.7752 -2.7752 -2.7720 -2.7720 -2.6750 -2.6750 -2.6417 -2.6417 -2.6314 -2.6314 -2.5678 -2.5678 -2.5582 -2.5582 -2.5237 -2.5237 -2.2101 -2.2101 -2.1382 -2.1382 -2.0893 -2.0893 -2.0551 -2.0551 -2.0493 -2.0493 -1.9777 -1.9777 -1.9669 -1.9669 -1.9511 -1.9511 -1.8813 -1.8813 -1.8643 -1.8643 -1.8346 -1.8346 -1.8073 -1.8073 -0.8796 -0.8796 -0.8765 -0.8765 -0.5161 -0.5161 -0.5041 -0.5041 -0.1316 -0.1316 -0.1273 -0.1273 0.1246 0.1246 0.1254 0.1254 0.2023 0.2023 0.2067 0.2067 0.3445 0.3445 0.3482 0.3482 2.0968 2.0968 2.0992 2.0992 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 0.9961 0.9961 0.9959 0.9959 0.4616 0.4616 0.3824 0.3824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4866-0.0000 ( 9234 PWs) bands (ev): -11.3079 -11.3079 -11.2939 -11.2939 -11.2829 -11.2829 -11.2258 -11.2258 -2.7846 -2.7846 -2.7804 -2.7804 -2.7044 -2.7044 -2.6702 -2.6702 -2.6162 -2.6162 -2.5995 -2.5995 -2.5543 -2.5543 -2.5237 -2.5237 -2.2501 -2.2501 -2.1472 -2.1472 -2.1154 -2.1154 -2.0858 -2.0858 -2.0416 -2.0416 -2.0135 -2.0135 -1.9562 -1.9562 -1.9364 -1.9364 -1.8955 -1.8955 -1.8632 -1.8632 -1.8495 -1.8495 -1.8140 -1.8140 -0.9050 -0.9050 -0.7848 -0.7848 -0.6285 -0.6285 -0.2790 -0.2790 -0.1775 -0.1775 -0.0303 -0.0303 0.0248 0.0248 0.1666 0.1666 0.1906 0.1906 0.2371 0.2371 0.3099 0.3099 0.3597 0.3597 2.0176 2.0176 2.3484 2.3484 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 0.9220 0.9220 0.6695 0.6695 0.0624 0.0624 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4866 0.2232 ( 9213 PWs) bands (ev): -11.3041 -11.3041 -11.2870 -11.2870 -11.2834 -11.2834 -11.2358 -11.2358 -2.7858 -2.7858 -2.7829 -2.7829 -2.6965 -2.6965 -2.6617 -2.6617 -2.6236 -2.6236 -2.5886 -2.5886 -2.5571 -2.5571 -2.5276 -2.5276 -2.2373 -2.2373 -2.1525 -2.1525 -2.1045 -2.1045 -2.0736 -2.0736 -2.0408 -2.0408 -2.0064 -2.0064 -1.9609 -1.9609 -1.9347 -1.9347 -1.9048 -1.9048 -1.8677 -1.8677 -1.8580 -1.8580 -1.8177 -1.8177 -0.9834 -0.9834 -0.8962 -0.8962 -0.5737 -0.5737 -0.3762 -0.3762 -0.0340 -0.0340 -0.0045 -0.0045 0.0883 0.0883 0.1348 0.1348 0.2193 0.2193 0.2356 0.2356 0.2527 0.2527 0.3638 0.3638 2.1749 2.1749 2.4038 2.4038 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 0.9997 0.9997 0.9919 0.9919 0.1966 0.1966 0.0692 0.0692 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4866-0.4465 ( 9230 PWs) bands (ev): -11.2951 -11.2951 -11.2951 -11.2951 -11.2599 -11.2599 -11.2598 -11.2598 -2.7865 -2.7865 -2.7857 -2.7857 -2.6837 -2.6837 -2.6600 -2.6600 -2.6270 -2.6270 -2.5790 -2.5790 -2.5577 -2.5577 -2.5351 -2.5351 -2.2234 -2.2234 -2.1567 -2.1567 -2.0930 -2.0930 -2.0633 -2.0633 -2.0412 -2.0412 -1.9908 -1.9908 -1.9751 -1.9751 -1.9401 -1.9401 -1.9026 -1.9026 -1.8858 -1.8858 -1.8526 -1.8526 -1.8243 -1.8243 -1.0136 -1.0136 -1.0122 -1.0122 -0.4939 -0.4939 -0.4881 -0.4881 0.0105 0.0105 0.0129 0.0129 0.1462 0.1462 0.1499 0.1499 0.2190 0.2190 0.2207 0.2207 0.3110 0.3110 0.3134 0.3134 2.4022 2.4022 2.4052 2.4052 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 0.9815 0.9815 0.9757 0.9757 0.2010 0.2010 0.1817 0.1817 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3553 0.0000 ( 9211 PWs) bands (ev): -11.3587 -11.3587 -11.3068 -11.3068 -11.2470 -11.2470 -11.1953 -11.1953 -2.7997 -2.7997 -2.7732 -2.7732 -2.6970 -2.6970 -2.6766 -2.6766 -2.6024 -2.6024 -2.5889 -2.5889 -2.5558 -2.5558 -2.5340 -2.5340 -2.2539 -2.2539 -2.1357 -2.1357 -2.1003 -2.1003 -2.0655 -2.0655 -2.0494 -2.0494 -2.0310 -2.0310 -1.9741 -1.9741 -1.9342 -1.9342 -1.9076 -1.9076 -1.8722 -1.8722 -1.8569 -1.8569 -1.8295 -1.8295 -1.0770 -1.0770 -0.7423 -0.7423 -0.6483 -0.6483 -0.4186 -0.4186 -0.1973 -0.1973 -0.0355 -0.0355 0.1103 0.1103 0.1987 0.1987 0.2228 0.2228 0.3438 0.3438 0.4159 0.4159 0.5119 0.5119 1.7002 1.7002 2.7434 2.7434 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 0.9987 0.9987 0.5272 0.5272 0.1592 0.1592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3553 0.2232 ( 9224 PWs) bands (ev): -11.3508 -11.3508 -11.3142 -11.3142 -11.2395 -11.2395 -11.2030 -11.2030 -2.7974 -2.7974 -2.7798 -2.7798 -2.6898 -2.6898 -2.6705 -2.6705 -2.6114 -2.6114 -2.5853 -2.5853 -2.5529 -2.5529 -2.5343 -2.5343 -2.2387 -2.2387 -2.1569 -2.1569 -2.0914 -2.0914 -2.0629 -2.0629 -2.0391 -2.0391 -2.0232 -2.0232 -1.9707 -1.9707 -1.9403 -1.9403 -1.9174 -1.9174 -1.8852 -1.8852 -1.8659 -1.8659 -1.8306 -1.8306 -1.0909 -1.0909 -0.8975 -0.8975 -0.6024 -0.6024 -0.3027 -0.3027 -0.2072 -0.2072 -0.0604 -0.0604 0.0621 0.0621 0.2095 0.2095 0.2719 0.2719 0.3949 0.3949 0.4180 0.4180 0.4973 0.4973 1.8457 1.8457 2.6722 2.6722 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 0.3359 0.3359 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3553-0.4465 ( 9204 PWs) bands (ev): -11.3323 -11.3323 -11.3323 -11.3323 -11.2213 -11.2213 -11.2213 -11.2213 -2.7908 -2.7908 -2.7897 -2.7897 -2.6813 -2.6813 -2.6664 -2.6664 -2.6147 -2.6147 -2.5909 -2.5909 -2.5439 -2.5439 -2.5378 -2.5378 -2.2193 -2.2193 -2.1759 -2.1759 -2.0856 -2.0856 -2.0676 -2.0676 -2.0306 -2.0306 -2.0163 -2.0163 -1.9686 -1.9686 -1.9348 -1.9348 -1.9197 -1.9197 -1.9090 -1.9090 -1.8680 -1.8680 -1.8355 -1.8355 -1.0502 -1.0502 -1.0475 -1.0475 -0.4797 -0.4797 -0.4782 -0.4782 -0.0743 -0.0743 -0.0723 -0.0723 0.1147 0.1147 0.1155 0.1155 0.3779 0.3779 0.3783 0.3783 0.4532 0.4532 0.4536 0.4536 2.2775 2.2775 2.2791 2.2791 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 0.9981 0.9981 0.9980 0.9980 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 = 0.2000-0.1449-0.0000 ( 9217 PWs) bands (ev): -11.3879 -11.3879 -11.3144 -11.3144 -11.2242 -11.2242 -11.1884 -11.1884 -2.7947 -2.7947 -2.7614 -2.7614 -2.6852 -2.6852 -2.6481 -2.6481 -2.5951 -2.5951 -2.5781 -2.5781 -2.5594 -2.5594 -2.5222 -2.5222 -2.2351 -2.2351 -2.1146 -2.1146 -2.0898 -2.0898 -2.0591 -2.0591 -2.0387 -2.0387 -2.0203 -2.0203 -1.9843 -1.9843 -1.9315 -1.9315 -1.9178 -1.9178 -1.8768 -1.8768 -1.8461 -1.8461 -1.8227 -1.8227 -1.1519 -1.1519 -0.6045 -0.6045 -0.5574 -0.5574 -0.4706 -0.4706 -0.2686 -0.2686 0.0753 0.0753 0.0961 0.0961 0.1294 0.1294 0.2244 0.2244 0.3515 0.3515 0.5127 0.5127 0.6157 0.6157 1.0533 1.0533 2.8957 2.8957 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 0.9999 0.9999 0.9995 0.9995 0.9945 0.9945 0.1440 0.1440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1449 0.2232 ( 9199 PWs) bands (ev): -11.3769 -11.3769 -11.3250 -11.3250 -11.2190 -11.2190 -11.1937 -11.1937 -2.7903 -2.7903 -2.7670 -2.7670 -2.6796 -2.6796 -2.6522 -2.6522 -2.6042 -2.6042 -2.5804 -2.5804 -2.5488 -2.5488 -2.5221 -2.5221 -2.2224 -2.2224 -2.1466 -2.1466 -2.0791 -2.0791 -2.0529 -2.0529 -2.0350 -2.0350 -2.0198 -2.0198 -1.9721 -1.9721 -1.9388 -1.9388 -1.9164 -1.9164 -1.8823 -1.8823 -1.8490 -1.8490 -1.8319 -1.8319 -1.1108 -1.1108 -0.8061 -0.8061 -0.4958 -0.4958 -0.3465 -0.3465 -0.2707 -0.2707 -0.0765 -0.0765 -0.0432 -0.0432 0.2173 0.2173 0.3035 0.3035 0.4136 0.4136 0.5272 0.5272 0.6026 0.6026 1.2941 1.2941 2.5906 2.5906 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 0.2219 0.2219 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1449-0.4465 ( 9188 PWs) bands (ev): -11.3508 -11.3508 -11.3508 -11.3508 -11.2064 -11.2064 -11.2064 -11.2064 -2.7791 -2.7791 -2.7791 -2.7791 -2.6654 -2.6654 -2.6654 -2.6654 -2.6009 -2.6009 -2.6009 -2.6009 -2.5274 -2.5274 -2.5274 -2.5274 -2.1910 -2.1910 -2.1910 -2.1910 -2.0622 -2.0622 -2.0622 -2.0622 -2.0268 -2.0268 -2.0268 -2.0268 -1.9465 -1.9465 -1.9465 -1.9465 -1.9034 -1.9034 -1.9034 -1.9034 -1.8459 -1.8459 -1.8459 -1.8459 -0.9928 -0.9928 -0.9928 -0.9928 -0.4433 -0.4433 -0.4433 -0.4433 -0.1459 -0.1459 -0.1459 -0.1459 0.0291 0.0291 0.0291 0.0291 0.4153 0.4153 0.4153 0.4153 0.5664 0.5664 0.5664 0.5664 1.9217 1.9217 1.9217 1.9217 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 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 0.1313-0.0000 ( 9222 PWs) bands (ev): -11.3352 -11.3352 -11.2766 -11.2766 -11.2697 -11.2697 -11.2345 -11.2345 -2.7816 -2.7816 -2.7702 -2.7702 -2.6822 -2.6822 -2.6610 -2.6610 -2.6111 -2.6111 -2.6044 -2.6044 -2.5472 -2.5472 -2.5325 -2.5325 -2.2136 -2.2136 -2.1710 -2.1710 -2.0793 -2.0793 -2.0704 -2.0704 -2.0555 -2.0555 -2.0267 -2.0267 -1.9575 -1.9575 -1.9410 -1.9410 -1.8802 -1.8802 -1.8603 -1.8603 -1.8456 -1.8456 -1.8209 -1.8209 -0.8922 -0.8922 -0.6756 -0.6756 -0.3684 -0.3684 -0.3160 -0.3160 -0.1730 -0.1730 -0.0350 -0.0350 -0.0215 -0.0215 -0.0076 -0.0076 0.0912 0.0912 0.2465 0.2465 0.2835 0.2835 0.3066 0.3066 1.7105 1.7105 2.4280 2.4280 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 0.9997 0.9997 0.0322 0.0322 0.0022 0.0022 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1313 0.2232 ( 9222 PWs) bands (ev): -11.3255 -11.3255 -11.2795 -11.2795 -11.2701 -11.2701 -11.2405 -11.2405 -2.7813 -2.7813 -2.7726 -2.7726 -2.6836 -2.6836 -2.6614 -2.6614 -2.6157 -2.6157 -2.5818 -2.5818 -2.5532 -2.5532 -2.5314 -2.5314 -2.2137 -2.2137 -2.1540 -2.1540 -2.0890 -2.0890 -2.0650 -2.0650 -2.0434 -2.0434 -2.0091 -2.0091 -1.9573 -1.9573 -1.9394 -1.9394 -1.8928 -1.8928 -1.8653 -1.8653 -1.8549 -1.8549 -1.8212 -1.8212 -0.9311 -0.9311 -0.7945 -0.7945 -0.4246 -0.4246 -0.3234 -0.3234 -0.1569 -0.1569 -0.1032 -0.1032 -0.0205 -0.0205 0.0786 0.0786 0.1708 0.1708 0.2387 0.2387 0.2967 0.2967 0.3426 0.3426 1.8885 1.8885 2.4527 2.4527 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 0.9999 0.9999 0.8970 0.8970 0.0558 0.0558 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1313-0.4465 ( 9226 PWs) bands (ev): -11.3024 -11.3024 -11.3024 -11.3024 -11.2553 -11.2553 -11.2553 -11.2553 -2.7800 -2.7800 -2.7756 -2.7756 -2.6850 -2.6850 -2.6616 -2.6616 -2.6111 -2.6111 -2.5689 -2.5689 -2.5540 -2.5540 -2.5354 -2.5354 -2.2128 -2.2128 -2.1352 -2.1352 -2.0914 -2.0914 -2.0682 -2.0682 -2.0290 -2.0290 -1.9805 -1.9805 -1.9749 -1.9749 -1.9406 -1.9406 -1.8923 -1.8923 -1.8811 -1.8811 -1.8528 -1.8528 -1.8275 -1.8275 -0.9315 -0.9315 -0.9305 -0.9305 -0.4273 -0.4273 -0.4135 -0.4135 -0.1444 -0.1444 -0.1403 -0.1403 0.0829 0.0829 0.0846 0.0846 0.2423 0.2423 0.2437 0.2437 0.3186 0.3186 0.3193 0.3193 2.2685 2.2685 2.2710 2.2710 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 0.9998 0.9998 0.9998 0.9998 0.0432 0.0432 0.0393 0.0393 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3418-0.0000 ( 9234 PWs) bands (ev): -11.3079 -11.3079 -11.2939 -11.2939 -11.2829 -11.2829 -11.2258 -11.2258 -2.7846 -2.7846 -2.7804 -2.7804 -2.7044 -2.7044 -2.6702 -2.6702 -2.6162 -2.6162 -2.5995 -2.5995 -2.5543 -2.5543 -2.5237 -2.5237 -2.2501 -2.2501 -2.1472 -2.1472 -2.1154 -2.1154 -2.0858 -2.0858 -2.0416 -2.0416 -2.0135 -2.0135 -1.9562 -1.9562 -1.9364 -1.9364 -1.8955 -1.8955 -1.8632 -1.8632 -1.8495 -1.8495 -1.8140 -1.8140 -0.9050 -0.9050 -0.7848 -0.7848 -0.6285 -0.6285 -0.2790 -0.2790 -0.1775 -0.1775 -0.0303 -0.0303 0.0248 0.0248 0.1666 0.1666 0.1906 0.1906 0.2371 0.2371 0.3099 0.3099 0.3597 0.3597 2.0176 2.0176 2.3484 2.3484 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 0.9220 0.9220 0.6695 0.6695 0.0624 0.0624 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3418 0.2232 ( 9213 PWs) bands (ev): -11.3041 -11.3041 -11.2870 -11.2870 -11.2834 -11.2834 -11.2358 -11.2358 -2.7858 -2.7858 -2.7829 -2.7829 -2.6965 -2.6965 -2.6617 -2.6617 -2.6236 -2.6236 -2.5886 -2.5886 -2.5571 -2.5571 -2.5276 -2.5276 -2.2373 -2.2373 -2.1525 -2.1525 -2.1045 -2.1045 -2.0736 -2.0736 -2.0408 -2.0408 -2.0064 -2.0064 -1.9609 -1.9609 -1.9347 -1.9347 -1.9048 -1.9048 -1.8677 -1.8677 -1.8580 -1.8580 -1.8177 -1.8177 -0.9834 -0.9834 -0.8962 -0.8962 -0.5737 -0.5737 -0.3762 -0.3762 -0.0340 -0.0340 -0.0045 -0.0045 0.0883 0.0883 0.1348 0.1348 0.2193 0.2193 0.2356 0.2356 0.2527 0.2527 0.3638 0.3638 2.1749 2.1749 2.4038 2.4038 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 0.9997 0.9997 0.9919 0.9919 0.1966 0.1966 0.0692 0.0692 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3418-0.4465 ( 9230 PWs) bands (ev): -11.2951 -11.2951 -11.2951 -11.2951 -11.2599 -11.2599 -11.2598 -11.2598 -2.7865 -2.7865 -2.7857 -2.7857 -2.6837 -2.6837 -2.6600 -2.6600 -2.6270 -2.6270 -2.5790 -2.5790 -2.5577 -2.5577 -2.5351 -2.5351 -2.2234 -2.2234 -2.1567 -2.1567 -2.0930 -2.0930 -2.0633 -2.0633 -2.0412 -2.0412 -1.9908 -1.9908 -1.9751 -1.9751 -1.9401 -1.9401 -1.9026 -1.9026 -1.8858 -1.8858 -1.8526 -1.8526 -1.8243 -1.8243 -1.0136 -1.0136 -1.0122 -1.0122 -0.4939 -0.4939 -0.4881 -0.4881 0.0105 0.0105 0.0129 0.0129 0.1462 0.1462 0.1499 0.1499 0.2190 0.2190 0.2207 0.2207 0.3110 0.3110 0.3134 0.3134 2.4022 2.4022 2.4052 2.4052 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 0.9815 0.9815 0.9757 0.9757 0.2010 0.2010 0.1817 0.1817 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5523-0.0000 ( 9237 PWs) bands (ev): -11.3274 -11.3274 -11.3267 -11.3267 -11.2544 -11.2544 -11.1905 -11.1905 -2.8083 -2.8083 -2.7854 -2.7854 -2.7374 -2.7374 -2.6869 -2.6869 -2.6019 -2.6019 -2.5944 -2.5944 -2.5530 -2.5530 -2.5375 -2.5375 -2.2798 -2.2798 -2.1490 -2.1490 -2.1173 -2.1173 -2.0839 -2.0839 -2.0327 -2.0327 -2.0117 -2.0117 -1.9786 -1.9786 -1.9411 -1.9411 -1.9158 -1.9158 -1.8808 -1.8808 -1.8637 -1.8637 -1.8330 -1.8330 -1.0997 -1.0997 -0.9038 -0.9038 -0.8166 -0.8166 -0.2296 -0.2296 -0.1693 -0.1693 -0.1023 -0.1023 -0.0762 -0.0762 0.3486 0.3486 0.3769 0.3769 0.4241 0.4241 0.4821 0.4821 0.4973 0.4973 2.3205 2.3205 2.6364 2.6364 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 0.0000 0.0000 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 0.5523 0.2232 ( 9226 PWs) bands (ev): -11.3270 -11.3270 -11.3265 -11.3265 -11.2452 -11.2452 -11.2000 -11.2000 -2.8063 -2.8063 -2.7936 -2.7936 -2.7168 -2.7168 -2.6752 -2.6752 -2.6164 -2.6164 -2.5964 -2.5964 -2.5538 -2.5538 -2.5379 -2.5379 -2.2591 -2.2591 -2.1714 -2.1714 -2.1039 -2.1039 -2.0799 -2.0799 -2.0396 -2.0396 -2.0164 -2.0164 -1.9820 -1.9820 -1.9332 -1.9332 -1.9259 -1.9259 -1.8971 -1.8971 -1.8718 -1.8718 -1.8359 -1.8359 -1.1422 -1.1422 -1.0193 -1.0193 -0.7200 -0.7200 -0.3336 -0.3336 -0.0438 -0.0438 -0.0064 -0.0064 0.0328 0.0328 0.2617 0.2617 0.3598 0.3598 0.4111 0.4111 0.4769 0.4769 0.4882 0.4882 2.3793 2.3793 2.6487 2.6487 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 0.0108 0.0108 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 0.5523-0.4465 ( 9202 PWs) bands (ev): -11.3264 -11.3264 -11.3264 -11.3264 -11.2227 -11.2227 -11.2227 -11.2227 -2.8033 -2.8033 -2.8010 -2.8010 -2.6860 -2.6860 -2.6716 -2.6716 -2.6323 -2.6323 -2.6022 -2.6022 -2.5513 -2.5513 -2.5402 -2.5402 -2.2309 -2.2309 -2.1917 -2.1917 -2.1054 -2.1054 -2.0730 -2.0730 -2.0464 -2.0464 -2.0315 -2.0315 -1.9687 -1.9687 -1.9452 -1.9452 -1.9274 -1.9274 -1.9162 -1.9162 -1.8635 -1.8635 -1.8431 -1.8431 -1.1322 -1.1322 -1.1314 -1.1314 -0.5452 -0.5452 -0.5436 -0.5436 0.0643 0.0643 0.0659 0.0659 0.1596 0.1596 0.1608 0.1608 0.3846 0.3846 0.3856 0.3856 0.4694 0.4694 0.4697 0.4697 2.5469 2.5469 2.5495 2.5495 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 0.9999 0.9999 0.9519 0.9519 0.9475 0.9475 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 = 0.4000-0.2897-0.0000 ( 9198 PWs) bands (ev): -11.3553 -11.3553 -11.3272 -11.3272 -11.2364 -11.2364 -11.1785 -11.1785 -2.8167 -2.8167 -2.7824 -2.7824 -2.7347 -2.7347 -2.6876 -2.6876 -2.6003 -2.6003 -2.5784 -2.5784 -2.5593 -2.5593 -2.5435 -2.5435 -2.2782 -2.2782 -2.1508 -2.1508 -2.1026 -2.1026 -2.0654 -2.0654 -2.0336 -2.0336 -2.0227 -2.0227 -1.9922 -1.9922 -1.9433 -1.9433 -1.9257 -1.9257 -1.8818 -1.8818 -1.8700 -1.8700 -1.8472 -1.8472 -1.1558 -1.1558 -0.9098 -0.9098 -0.8178 -0.8178 -0.3499 -0.3499 -0.2528 -0.2528 0.0004 0.0004 0.0062 0.0062 0.3622 0.3622 0.3765 0.3765 0.3991 0.3991 0.5859 0.5859 0.6253 0.6253 1.9824 1.9824 2.9914 2.9914 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 0.0000 0.0000 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 = 0.4000-0.2897 0.2232 ( 9207 PWs) bands (ev): -11.3508 -11.3508 -11.3309 -11.3309 -11.2281 -11.2281 -11.1872 -11.1872 -2.8131 -2.8131 -2.7929 -2.7929 -2.7137 -2.7137 -2.6783 -2.6783 -2.6077 -2.6077 -2.5955 -2.5955 -2.5536 -2.5536 -2.5410 -2.5410 -2.2571 -2.2571 -2.1742 -2.1742 -2.1001 -2.1001 -2.0664 -2.0664 -2.0447 -2.0447 -2.0298 -2.0298 -1.9780 -1.9780 -1.9437 -1.9437 -1.9351 -1.9351 -1.9127 -1.9127 -1.8685 -1.8685 -1.8463 -1.8463 -1.1717 -1.1717 -1.0269 -1.0269 -0.7310 -0.7310 -0.3458 -0.3458 -0.1392 -0.1392 -0.0008 -0.0008 0.1008 0.1008 0.2276 0.2276 0.3843 0.3843 0.4325 0.4325 0.5931 0.5931 0.6208 0.6208 2.0803 2.0803 2.8988 2.8988 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 0.9993 0.9993 0.1173 0.1173 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 = 0.4000-0.2897-0.4465 ( 9222 PWs) bands (ev): -11.3405 -11.3405 -11.3405 -11.3405 -11.2078 -11.2078 -11.2078 -11.2078 -2.8054 -2.8054 -2.8054 -2.8054 -2.6802 -2.6802 -2.6802 -2.6802 -2.6154 -2.6154 -2.6154 -2.6154 -2.5437 -2.5437 -2.5436 -2.5436 -2.2155 -2.2155 -2.2155 -2.2155 -2.0911 -2.0911 -2.0911 -2.0911 -2.0419 -2.0419 -2.0419 -2.0419 -1.9550 -1.9550 -1.9550 -1.9550 -1.9368 -1.9368 -1.9368 -1.9368 -1.8574 -1.8574 -1.8574 -1.8574 -1.1406 -1.1406 -1.1406 -1.1406 -0.5489 -0.5489 -0.5489 -0.5489 0.0566 0.0566 0.0566 0.0566 0.1169 0.1169 0.1169 0.1169 0.4168 0.4168 0.4168 0.4168 0.6083 0.6083 0.6083 0.6083 2.4435 2.4435 2.4435 2.4435 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 0.9978 0.9978 0.9978 0.9978 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 = 0.4000-0.0792-0.0000 ( 9211 PWs) bands (ev): -11.3587 -11.3587 -11.3068 -11.3068 -11.2470 -11.2470 -11.1953 -11.1953 -2.7997 -2.7997 -2.7732 -2.7732 -2.6970 -2.6970 -2.6766 -2.6766 -2.6024 -2.6024 -2.5889 -2.5889 -2.5558 -2.5558 -2.5340 -2.5340 -2.2539 -2.2539 -2.1357 -2.1357 -2.1003 -2.1003 -2.0655 -2.0655 -2.0494 -2.0494 -2.0310 -2.0310 -1.9741 -1.9741 -1.9342 -1.9342 -1.9076 -1.9076 -1.8722 -1.8722 -1.8569 -1.8569 -1.8295 -1.8295 -1.0770 -1.0770 -0.7423 -0.7423 -0.6483 -0.6483 -0.4186 -0.4186 -0.1973 -0.1973 -0.0355 -0.0355 0.1103 0.1103 0.1987 0.1987 0.2228 0.2228 0.3438 0.3438 0.4159 0.4159 0.5119 0.5119 1.7002 1.7002 2.7434 2.7434 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 0.9987 0.9987 0.5272 0.5272 0.1592 0.1592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0792 0.2232 ( 9224 PWs) bands (ev): -11.3508 -11.3508 -11.3142 -11.3142 -11.2395 -11.2395 -11.2030 -11.2030 -2.7974 -2.7974 -2.7798 -2.7798 -2.6898 -2.6898 -2.6705 -2.6705 -2.6114 -2.6114 -2.5853 -2.5853 -2.5529 -2.5529 -2.5343 -2.5343 -2.2387 -2.2387 -2.1569 -2.1569 -2.0914 -2.0914 -2.0629 -2.0629 -2.0391 -2.0391 -2.0232 -2.0232 -1.9707 -1.9707 -1.9403 -1.9403 -1.9174 -1.9174 -1.8852 -1.8852 -1.8659 -1.8659 -1.8306 -1.8306 -1.0909 -1.0909 -0.8975 -0.8975 -0.6024 -0.6024 -0.3027 -0.3027 -0.2072 -0.2072 -0.0604 -0.0604 0.0621 0.0621 0.2095 0.2095 0.2719 0.2719 0.3949 0.3949 0.4180 0.4180 0.4973 0.4973 1.8457 1.8457 2.6722 2.6722 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 0.3359 0.3359 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0792-0.4465 ( 9204 PWs) bands (ev): -11.3323 -11.3323 -11.3323 -11.3323 -11.2213 -11.2213 -11.2213 -11.2213 -2.7908 -2.7908 -2.7897 -2.7897 -2.6813 -2.6813 -2.6664 -2.6664 -2.6147 -2.6147 -2.5909 -2.5909 -2.5439 -2.5439 -2.5378 -2.5378 -2.2193 -2.2193 -2.1759 -2.1759 -2.0856 -2.0856 -2.0676 -2.0676 -2.0306 -2.0306 -2.0163 -2.0163 -1.9686 -1.9686 -1.9348 -1.9348 -1.9197 -1.9197 -1.9090 -1.9090 -1.8680 -1.8680 -1.8355 -1.8355 -1.0502 -1.0502 -1.0475 -1.0475 -0.4797 -0.4797 -0.4782 -0.4782 -0.0743 -0.0743 -0.0723 -0.0723 0.1147 0.1147 0.1155 0.1155 0.3779 0.3779 0.3783 0.3783 0.4532 0.4532 0.4536 0.4536 2.2775 2.2775 2.2791 2.2791 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 0.9981 0.9981 0.9980 0.9980 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 = 0.0000-0.2105 0.2232 ( 9218 PWs) bands (ev): -11.3714 -11.3714 -11.3122 -11.3122 -11.2261 -11.2261 -11.2121 -11.2121 -2.7768 -2.7768 -2.7594 -2.7594 -2.6807 -2.6807 -2.6366 -2.6366 -2.6144 -2.6144 -2.5720 -2.5720 -2.5478 -2.5478 -2.5155 -2.5155 -2.2060 -2.2060 -2.1280 -2.1280 -2.0829 -2.0829 -2.0697 -2.0697 -2.0348 -2.0348 -2.0007 -2.0007 -1.9721 -1.9721 -1.9191 -1.9191 -1.9073 -1.9073 -1.8623 -1.8623 -1.8428 -1.8428 -1.8153 -1.8153 -1.0432 -1.0432 -0.6472 -0.6472 -0.4172 -0.4172 -0.2787 -0.2787 -0.2409 -0.2409 -0.2252 -0.2252 -0.1054 -0.1054 0.1853 0.1853 0.2758 0.2758 0.3455 0.3455 0.3849 0.3849 0.4782 0.4782 1.2376 1.2376 2.4496 2.4496 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 0.7488 0.7488 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4210 0.2232 ( 9222 PWs) bands (ev): -11.3255 -11.3255 -11.2795 -11.2795 -11.2701 -11.2701 -11.2405 -11.2405 -2.7813 -2.7813 -2.7726 -2.7726 -2.6836 -2.6836 -2.6614 -2.6614 -2.6157 -2.6157 -2.5818 -2.5818 -2.5532 -2.5532 -2.5314 -2.5314 -2.2137 -2.2137 -2.1540 -2.1540 -2.0890 -2.0890 -2.0650 -2.0650 -2.0434 -2.0434 -2.0091 -2.0091 -1.9573 -1.9573 -1.9394 -1.9394 -1.8928 -1.8928 -1.8653 -1.8653 -1.8549 -1.8549 -1.8212 -1.8212 -0.9311 -0.9311 -0.7945 -0.7945 -0.4246 -0.4246 -0.3234 -0.3234 -0.1569 -0.1569 -0.1032 -0.1032 -0.0205 -0.0205 0.0786 0.0786 0.1708 0.1708 0.2387 0.2387 0.2967 0.2967 0.3426 0.3426 1.8885 1.8885 2.4527 2.4527 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 0.9999 0.9999 0.8970 0.8970 0.0558 0.0558 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0656 0.2232 ( 9218 PWs) bands (ev): -11.3714 -11.3714 -11.3122 -11.3122 -11.2261 -11.2261 -11.2121 -11.2121 -2.7768 -2.7768 -2.7594 -2.7594 -2.6807 -2.6807 -2.6366 -2.6366 -2.6144 -2.6144 -2.5720 -2.5720 -2.5477 -2.5477 -2.5155 -2.5155 -2.2060 -2.2060 -2.1280 -2.1280 -2.0829 -2.0829 -2.0697 -2.0697 -2.0348 -2.0348 -2.0007 -2.0007 -1.9721 -1.9721 -1.9191 -1.9191 -1.9073 -1.9073 -1.8623 -1.8623 -1.8428 -1.8428 -1.8153 -1.8153 -1.0432 -1.0432 -0.6472 -0.6472 -0.4172 -0.4172 -0.2787 -0.2787 -0.2409 -0.2409 -0.2252 -0.2252 -0.1054 -0.1054 0.1853 0.1853 0.2758 0.2758 0.3455 0.3455 0.3849 0.3849 0.4782 0.4782 1.2376 1.2376 2.4496 2.4496 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 0.7488 0.7488 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2761 0.2232 ( 9229 PWs) bands (ev): -11.3354 -11.3354 -11.2783 -11.2783 -11.2528 -11.2528 -11.2525 -11.2525 -2.7780 -2.7780 -2.7670 -2.7670 -2.6852 -2.6852 -2.6429 -2.6429 -2.6260 -2.6260 -2.5793 -2.5793 -2.5587 -2.5587 -2.5141 -2.5141 -2.2185 -2.2185 -2.1356 -2.1356 -2.1004 -2.1004 -2.0728 -2.0728 -2.0377 -2.0377 -1.9981 -1.9981 -1.9525 -1.9525 -1.9346 -1.9346 -1.8937 -1.8937 -1.8629 -1.8629 -1.8406 -1.8406 -1.8019 -1.8019 -0.8938 -0.8938 -0.7477 -0.7477 -0.4972 -0.4972 -0.4429 -0.4429 -0.1280 -0.1280 -0.1046 -0.1046 0.0226 0.0226 0.1480 0.1480 0.2347 0.2347 0.2457 0.2457 0.2815 0.2815 0.3117 0.3117 1.5877 1.5877 2.5264 2.5264 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 0.9789 0.9789 0.0735 0.0735 0.0342 0.0342 0.0025 0.0025 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4866 0.2232 ( 9213 PWs) bands (ev): -11.3041 -11.3041 -11.2870 -11.2870 -11.2834 -11.2834 -11.2358 -11.2358 -2.7858 -2.7858 -2.7829 -2.7829 -2.6965 -2.6965 -2.6617 -2.6617 -2.6236 -2.6236 -2.5886 -2.5886 -2.5571 -2.5571 -2.5276 -2.5276 -2.2373 -2.2373 -2.1525 -2.1525 -2.1045 -2.1045 -2.0736 -2.0736 -2.0408 -2.0408 -2.0064 -2.0064 -1.9609 -1.9609 -1.9347 -1.9347 -1.9048 -1.9048 -1.8677 -1.8677 -1.8580 -1.8580 -1.8177 -1.8177 -0.9834 -0.9834 -0.8962 -0.8962 -0.5737 -0.5737 -0.3762 -0.3762 -0.0340 -0.0340 -0.0045 -0.0045 0.0883 0.0883 0.1348 0.1348 0.2193 0.2193 0.2356 0.2356 0.2527 0.2527 0.3638 0.3638 2.1749 2.1749 2.4038 2.4038 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 0.9997 0.9997 0.9919 0.9919 0.1966 0.1966 0.0692 0.0692 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3553 0.2232 ( 9224 PWs) bands (ev): -11.3508 -11.3508 -11.3142 -11.3142 -11.2395 -11.2395 -11.2030 -11.2030 -2.7974 -2.7974 -2.7798 -2.7798 -2.6898 -2.6898 -2.6705 -2.6705 -2.6114 -2.6114 -2.5853 -2.5853 -2.5529 -2.5529 -2.5343 -2.5343 -2.2387 -2.2387 -2.1569 -2.1569 -2.0914 -2.0914 -2.0629 -2.0629 -2.0391 -2.0391 -2.0232 -2.0232 -1.9707 -1.9707 -1.9403 -1.9403 -1.9174 -1.9174 -1.8852 -1.8852 -1.8659 -1.8659 -1.8306 -1.8306 -1.0909 -1.0909 -0.8975 -0.8975 -0.6024 -0.6024 -0.3027 -0.3027 -0.2072 -0.2072 -0.0604 -0.0604 0.0621 0.0621 0.2095 0.2095 0.2719 0.2719 0.3949 0.3949 0.4180 0.4180 0.4973 0.4973 1.8457 1.8457 2.6722 2.6722 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 0.3359 0.3359 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1449 0.2232 ( 9199 PWs) bands (ev): -11.3769 -11.3769 -11.3250 -11.3250 -11.2190 -11.2190 -11.1937 -11.1937 -2.7903 -2.7903 -2.7670 -2.7670 -2.6796 -2.6796 -2.6522 -2.6522 -2.6042 -2.6042 -2.5804 -2.5804 -2.5488 -2.5488 -2.5221 -2.5221 -2.2224 -2.2224 -2.1466 -2.1466 -2.0791 -2.0791 -2.0529 -2.0529 -2.0350 -2.0350 -2.0198 -2.0198 -1.9721 -1.9721 -1.9388 -1.9388 -1.9164 -1.9164 -1.8823 -1.8823 -1.8490 -1.8490 -1.8319 -1.8319 -1.1108 -1.1108 -0.8061 -0.8061 -0.4958 -0.4958 -0.3465 -0.3465 -0.2707 -0.2707 -0.0765 -0.0765 -0.0432 -0.0432 0.2173 0.2173 0.3035 0.3035 0.4136 0.4136 0.5272 0.5272 0.6026 0.6026 1.2941 1.2941 2.5906 2.5906 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 0.2219 0.2219 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1313 0.2232 ( 9222 PWs) bands (ev): -11.3255 -11.3255 -11.2795 -11.2795 -11.2701 -11.2701 -11.2405 -11.2405 -2.7813 -2.7813 -2.7726 -2.7726 -2.6836 -2.6836 -2.6614 -2.6614 -2.6157 -2.6157 -2.5818 -2.5818 -2.5532 -2.5532 -2.5314 -2.5314 -2.2137 -2.2137 -2.1540 -2.1540 -2.0890 -2.0890 -2.0650 -2.0650 -2.0434 -2.0434 -2.0091 -2.0091 -1.9573 -1.9573 -1.9394 -1.9394 -1.8928 -1.8928 -1.8653 -1.8653 -1.8549 -1.8549 -1.8212 -1.8212 -0.9311 -0.9311 -0.7945 -0.7945 -0.4246 -0.4246 -0.3234 -0.3234 -0.1569 -0.1569 -0.1032 -0.1032 -0.0205 -0.0205 0.0786 0.0786 0.1708 0.1708 0.2387 0.2387 0.2967 0.2967 0.3426 0.3426 1.8885 1.8885 2.4527 2.4527 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 0.9999 0.9999 0.8970 0.8970 0.0558 0.0558 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3418 0.2232 ( 9213 PWs) bands (ev): -11.3041 -11.3041 -11.2870 -11.2870 -11.2834 -11.2834 -11.2358 -11.2358 -2.7858 -2.7858 -2.7829 -2.7829 -2.6965 -2.6965 -2.6617 -2.6617 -2.6236 -2.6236 -2.5886 -2.5886 -2.5571 -2.5571 -2.5276 -2.5276 -2.2373 -2.2373 -2.1525 -2.1525 -2.1045 -2.1045 -2.0736 -2.0736 -2.0408 -2.0408 -2.0064 -2.0064 -1.9609 -1.9609 -1.9347 -1.9347 -1.9048 -1.9048 -1.8677 -1.8677 -1.8580 -1.8580 -1.8177 -1.8177 -0.9834 -0.9834 -0.8962 -0.8962 -0.5737 -0.5737 -0.3762 -0.3762 -0.0340 -0.0340 -0.0045 -0.0045 0.0883 0.0883 0.1348 0.1348 0.2193 0.2193 0.2356 0.2356 0.2527 0.2527 0.3638 0.3638 2.1749 2.1749 2.4038 2.4038 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 0.9997 0.9997 0.9919 0.9919 0.1966 0.1966 0.0692 0.0692 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5523 0.2232 ( 9226 PWs) bands (ev): -11.3270 -11.3270 -11.3265 -11.3265 -11.2452 -11.2452 -11.2000 -11.2000 -2.8063 -2.8063 -2.7936 -2.7936 -2.7168 -2.7168 -2.6752 -2.6752 -2.6164 -2.6164 -2.5964 -2.5964 -2.5538 -2.5538 -2.5379 -2.5379 -2.2591 -2.2591 -2.1714 -2.1714 -2.1039 -2.1039 -2.0799 -2.0799 -2.0396 -2.0396 -2.0164 -2.0164 -1.9820 -1.9820 -1.9332 -1.9332 -1.9259 -1.9259 -1.8971 -1.8971 -1.8718 -1.8718 -1.8359 -1.8359 -1.1422 -1.1422 -1.0193 -1.0193 -0.7200 -0.7200 -0.3336 -0.3336 -0.0438 -0.0438 -0.0064 -0.0064 0.0328 0.0328 0.2617 0.2617 0.3598 0.3598 0.4111 0.4111 0.4769 0.4769 0.4882 0.4882 2.3793 2.3793 2.6487 2.6487 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 0.0108 0.0108 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 0.2897 0.2232 ( 9207 PWs) bands (ev): -11.3508 -11.3508 -11.3309 -11.3309 -11.2281 -11.2281 -11.1872 -11.1872 -2.8131 -2.8131 -2.7929 -2.7929 -2.7137 -2.7137 -2.6783 -2.6783 -2.6077 -2.6077 -2.5955 -2.5955 -2.5536 -2.5536 -2.5410 -2.5410 -2.2571 -2.2571 -2.1742 -2.1742 -2.1001 -2.1001 -2.0664 -2.0664 -2.0447 -2.0447 -2.0298 -2.0298 -1.9780 -1.9780 -1.9437 -1.9437 -1.9351 -1.9351 -1.9127 -1.9127 -1.8685 -1.8685 -1.8463 -1.8463 -1.1717 -1.1717 -1.0269 -1.0269 -0.7310 -0.7310 -0.3458 -0.3458 -0.1392 -0.1392 -0.0008 -0.0008 0.1008 0.1008 0.2276 0.2276 0.3843 0.3843 0.4325 0.4325 0.5931 0.5931 0.6208 0.6208 2.0803 2.0803 2.8988 2.8988 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 0.9993 0.9993 0.1173 0.1173 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 0.0792 0.2232 ( 9224 PWs) bands (ev): -11.3508 -11.3508 -11.3142 -11.3142 -11.2395 -11.2395 -11.2030 -11.2030 -2.7974 -2.7974 -2.7798 -2.7798 -2.6898 -2.6898 -2.6705 -2.6705 -2.6114 -2.6114 -2.5853 -2.5853 -2.5529 -2.5529 -2.5343 -2.5343 -2.2387 -2.2387 -2.1569 -2.1569 -2.0914 -2.0914 -2.0629 -2.0629 -2.0391 -2.0391 -2.0232 -2.0232 -1.9707 -1.9707 -1.9403 -1.9403 -1.9174 -1.9174 -1.8852 -1.8852 -1.8659 -1.8659 -1.8306 -1.8306 -1.0909 -1.0909 -0.8975 -0.8975 -0.6024 -0.6024 -0.3027 -0.3027 -0.2072 -0.2072 -0.0604 -0.0604 0.0621 0.0621 0.2095 0.2095 0.2719 0.2719 0.3949 0.3949 0.4180 0.4180 0.4973 0.4973 1.8457 1.8457 2.6722 2.6722 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 0.3359 0.3359 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.2002 ev ! total energy = -416.92717940 Ry Harris-Foulkes estimate = -416.92717940 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.41555364 Ry hartree contribution = 131.66009353 Ry xc contribution = -109.48352673 Ry ewald contribution = -255.68710407 Ry smearing contrib. (-TS) = -0.00108849 Ry convergence has been achieved in 13 iterations Writing output data file AgN.save init_run : 5.54s CPU 5.74s WALL ( 1 calls) electrons : 182.05s CPU 185.25s WALL ( 1 calls) Called by init_run: wfcinit : 5.14s CPU 5.25s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 152.92s CPU 154.61s WALL ( 14 calls) sum_band : 27.62s CPU 28.45s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.13s WALL ( 14 calls) newd : 1.27s CPU 1.94s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.65s WALL ( 1479 calls) cegterg : 144.20s CPU 145.52s WALL ( 714 calls) Called by sum_band: sum_band:bec : 3.53s CPU 3.54s WALL ( 714 calls) addusdens : 0.87s CPU 1.51s WALL ( 14 calls) Called by *egterg: h_psi : 98.57s CPU 99.57s WALL ( 2658 calls) s_psi : 9.74s CPU 9.84s WALL ( 2658 calls) g_psi : 0.25s CPU 0.23s WALL ( 1893 calls) cdiaghg : 21.57s CPU 21.81s WALL ( 2556 calls) cegterg:over : 5.37s CPU 5.47s WALL ( 1893 calls) cegterg:upda : 4.48s CPU 4.51s WALL ( 1893 calls) cegterg:last : 1.91s CPU 1.86s WALL ( 714 calls) cdiaghg:chol : 1.28s CPU 1.29s WALL ( 2556 calls) cdiaghg:inve : 0.85s CPU 0.80s WALL ( 2556 calls) cdiaghg:para : 1.31s CPU 1.44s WALL ( 5112 calls) Called by h_psi: h_psi:vloc : 84.66s CPU 85.69s WALL ( 2658 calls) h_psi:vnl : 13.38s CPU 13.34s WALL ( 2658 calls) add_vuspsi : 6.83s CPU 6.80s WALL ( 2658 calls) General routines calbec : 9.22s CPU 9.18s WALL ( 3372 calls) fft : 0.28s CPU 0.27s WALL ( 428 calls) ffts : 0.03s CPU 0.03s WALL ( 112 calls) fftw : 94.35s CPU 95.68s WALL ( 626436 calls) interpolate : 0.11s CPU 0.11s WALL ( 112 calls) Parallel routines fft_scatter : 32.15s CPU 32.71s WALL ( 626976 calls) PWSCF : 3m14.29s CPU 3m20.16s WALL This run was terminated on: 19:17:14 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=