Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 72 45 13 3457 1662 263 Max 73 46 14 3464 1688 267 Sum 2617 1623 477 124585 60435 9525 bravais-lattice index = 14 lattice parameter (alat) = 10.0969 a.u. unit-cell volume = 1265.8439 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.096892 celldm(2)= 1.000000 celldm(3)= 1.397892 celldm(4)= 0.338582 celldm(5)= 0.338582 celldm(6)= 0.014822 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.014822 0.999890 0.000000 ) a(3) = ( 0.473300 0.466337 1.229886 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.014823 -0.379212 ) b(2) = ( 0.000000 1.000110 -0.379212 ) b(3) = ( 0.000000 0.000000 0.813084 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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) Fe 8.00 55.84500 Fe( 1.00) F 7.00 18.99840 F( 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= 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 0.2032709), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4065419), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000220 -0.0758425), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000220 0.1274285), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000220 -0.4823843), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000220 -0.2791134), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000439 -0.1516849), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000439 0.0515860), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000439 -0.5582268), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000439 -0.3549559), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0029647 -0.0758425), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0029647 0.1274285), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0029647 -0.4823843), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0029647 -0.2791134), wk = 0.0200000 k( 16) = ( 0.2000000 0.1970573 -0.1516849), wk = 0.0200000 k( 17) = ( 0.2000000 0.1970573 0.0515860), wk = 0.0200000 k( 18) = ( 0.2000000 0.1970573 -0.5582268), wk = 0.0200000 k( 19) = ( 0.2000000 0.1970573 -0.3549559), wk = 0.0200000 k( 20) = ( 0.2000000 0.3970793 -0.2275274), wk = 0.0200000 k( 21) = ( 0.2000000 0.3970793 -0.0242564), wk = 0.0200000 k( 22) = ( 0.2000000 0.3970793 -0.6340693), wk = 0.0200000 k( 23) = ( 0.2000000 0.3970793 -0.4307983), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4030086 0.0758425), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4030086 0.2791134), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4030086 -0.3306994), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4030086 -0.1274285), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2029867 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2029867 0.2032709), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2029867 -0.4065419), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2029867 -0.2032709), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0059294 -0.1516849), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0059294 0.0515860), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0059294 -0.5582268), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0059294 -0.3549559), wk = 0.0200000 k( 36) = ( 0.4000000 0.1940926 -0.2275274), wk = 0.0200000 k( 37) = ( 0.4000000 0.1940926 -0.0242564), wk = 0.0200000 k( 38) = ( 0.4000000 0.1940926 -0.6340693), wk = 0.0200000 k( 39) = ( 0.4000000 0.1940926 -0.4307983), wk = 0.0200000 k( 40) = ( 0.4000000 0.3941146 -0.3033698), wk = 0.0200000 k( 41) = ( 0.4000000 0.3941146 -0.1000989), wk = 0.0200000 k( 42) = ( 0.4000000 0.3941146 -0.7099117), wk = 0.0200000 k( 43) = ( 0.4000000 0.3941146 -0.5066408), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4059733 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4059733 0.2032709), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4059733 -0.4065419), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4059733 -0.2032709), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2059514 -0.0758425), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2059514 0.1274285), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2059514 -0.4823843), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2059514 -0.2791134), 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 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 124585 G-vectors FFT dimensions: ( 60, 60, 81) Smooth grid: 60435 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 420, 116) NL pseudopotentials 0.80 Mb ( 210, 250) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3458) G-vector shells 0.03 Mb ( 3362) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.97 Mb ( 420, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.89 Mb ( 250, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99836, renormalised to 96.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 83.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 25.9 secs total energy = -641.08393825 Ry Harris-Foulkes estimate = -643.43374473 Ry estimated scf accuracy < 3.26537749 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.0 secs total energy = -636.50033288 Ry Harris-Foulkes estimate = -646.83371920 Ry estimated scf accuracy < 48.12811442 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.3 total cpu time spent up to now is 69.6 secs total energy = -641.81604721 Ry Harris-Foulkes estimate = -645.89427774 Ry estimated scf accuracy < 26.08165116 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.4 total cpu time spent up to now is 85.5 secs total energy = -642.12611075 Ry Harris-Foulkes estimate = -642.99521245 Ry estimated scf accuracy < 8.90613890 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 100.6 secs total energy = -642.42251568 Ry Harris-Foulkes estimate = -643.00486171 Ry estimated scf accuracy < 16.31189353 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 114.3 secs total energy = -642.27177302 Ry Harris-Foulkes estimate = -643.10933829 Ry estimated scf accuracy < 23.76946376 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 127.9 secs total energy = -642.71724425 Ry Harris-Foulkes estimate = -642.79513659 Ry estimated scf accuracy < 6.52604494 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 141.5 secs total energy = -642.71624711 Ry Harris-Foulkes estimate = -642.73768626 Ry estimated scf accuracy < 3.38118057 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 155.2 secs total energy = -642.69670023 Ry Harris-Foulkes estimate = -642.72175398 Ry estimated scf accuracy < 3.08450663 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 169.3 secs total energy = -642.66527067 Ry Harris-Foulkes estimate = -642.70104244 Ry estimated scf accuracy < 2.25971265 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 183.0 secs total energy = -642.64560993 Ry Harris-Foulkes estimate = -642.67421565 Ry estimated scf accuracy < 0.33243155 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.2 total cpu time spent up to now is 197.0 secs total energy = -642.66820680 Ry Harris-Foulkes estimate = -642.67820269 Ry estimated scf accuracy < 0.30199410 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 210.7 secs total energy = -642.67256958 Ry Harris-Foulkes estimate = -642.67243155 Ry estimated scf accuracy < 0.13191715 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 224.5 secs total energy = -642.67975954 Ry Harris-Foulkes estimate = -642.67435782 Ry estimated scf accuracy < 0.18291734 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 238.2 secs total energy = -642.67608361 Ry Harris-Foulkes estimate = -642.68250449 Ry estimated scf accuracy < 0.35844404 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 251.8 secs total energy = -642.67408745 Ry Harris-Foulkes estimate = -642.67917002 Ry estimated scf accuracy < 0.37468585 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 265.5 secs total energy = -642.67413459 Ry Harris-Foulkes estimate = -642.67745398 Ry estimated scf accuracy < 0.27249135 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 279.1 secs total energy = -642.66954129 Ry Harris-Foulkes estimate = -642.67515508 Ry estimated scf accuracy < 0.21218796 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 292.8 secs total energy = -642.66290131 Ry Harris-Foulkes estimate = -642.67092941 Ry estimated scf accuracy < 0.12011415 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.1 total cpu time spent up to now is 306.6 secs total energy = -642.66502279 Ry Harris-Foulkes estimate = -642.66746804 Ry estimated scf accuracy < 0.01618701 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 2.7 total cpu time spent up to now is 322.2 secs total energy = -642.66553740 Ry Harris-Foulkes estimate = -642.66707987 Ry estimated scf accuracy < 0.00900854 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-06, avg # of iterations = 1.0 total cpu time spent up to now is 335.9 secs total energy = -642.66624422 Ry Harris-Foulkes estimate = -642.66642166 Ry estimated scf accuracy < 0.00267368 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 2.4 total cpu time spent up to now is 351.0 secs total energy = -642.66633192 Ry Harris-Foulkes estimate = -642.66639462 Ry estimated scf accuracy < 0.00085495 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-07, avg # of iterations = 1.3 total cpu time spent up to now is 365.0 secs total energy = -642.66636790 Ry Harris-Foulkes estimate = -642.66637195 Ry estimated scf accuracy < 0.00003710 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 3.1 total cpu time spent up to now is 382.6 secs total energy = -642.66637434 Ry Harris-Foulkes estimate = -642.66637593 Ry estimated scf accuracy < 0.00000528 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.1 total cpu time spent up to now is 399.6 secs total energy = -642.66637374 Ry Harris-Foulkes estimate = -642.66637558 Ry estimated scf accuracy < 0.00001804 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 413.3 secs total energy = -642.66637381 Ry Harris-Foulkes estimate = -642.66637647 Ry estimated scf accuracy < 0.00008931 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 426.9 secs total energy = -642.66637512 Ry Harris-Foulkes estimate = -642.66637523 Ry estimated scf accuracy < 0.00000054 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-10, avg # of iterations = 1.8 total cpu time spent up to now is 441.6 secs total energy = -642.66637518 Ry Harris-Foulkes estimate = -642.66637520 Ry estimated scf accuracy < 0.00000008 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 459.9 secs total energy = -642.66637520 Ry Harris-Foulkes estimate = -642.66637521 Ry estimated scf accuracy < 0.00000020 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 474.1 secs total energy = -642.66637520 Ry Harris-Foulkes estimate = -642.66637520 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 487.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7565 PWs) bands (ev): -21.2251 -21.2251 -21.0723 -21.0723 -20.7653 -20.7653 -20.3839 -20.3839 -20.3489 -20.3489 -20.3153 -20.3153 -20.2912 -20.2912 -20.1927 -20.1927 -20.1644 -20.1644 -20.1194 -20.1194 -9.0784 -9.0784 -8.9452 -8.9452 -4.6681 -4.6681 -4.5379 -4.5379 -3.8897 -3.8897 -3.8523 -3.8523 -3.7411 -3.7411 -3.4500 -3.4500 -3.0362 -3.0362 -2.9970 -2.9970 -2.9630 -2.9630 -2.8355 -2.8355 -2.7769 -2.7769 -2.7062 -2.7062 -2.5981 -2.5981 -1.8597 -1.8597 -1.8306 -1.8306 -1.6413 -1.6413 -1.4128 -1.4128 -1.3698 -1.3698 -1.1644 -1.1644 -1.1366 -1.1366 -1.0650 -1.0650 -0.9920 -0.9920 -0.9764 -0.9764 -0.7202 -0.7202 -0.7088 -0.7088 -0.6797 -0.6797 -0.6708 -0.6708 -0.4120 -0.4120 1.6758 1.6758 1.8751 1.8751 1.9102 1.9102 2.0806 2.0806 2.1483 2.1483 2.2933 2.2933 2.4513 2.4513 2.5969 2.5969 2.6527 2.6527 2.9899 2.9899 3.0685 3.0685 3.1197 3.1197 3.7147 3.7147 4.6324 4.6324 4.9607 4.9607 6.8809 6.8809 11.0768 11.0768 11.2390 11.2390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0150 0.0150 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2033 ( 7561 PWs) bands (ev): -21.2123 -21.2123 -21.0768 -21.0768 -20.7678 -20.7678 -20.4216 -20.4216 -20.3655 -20.3655 -20.3107 -20.3107 -20.2488 -20.2488 -20.1924 -20.1924 -20.1641 -20.1641 -20.1190 -20.1190 -9.0772 -9.0772 -8.9457 -8.9457 -4.6169 -4.6169 -4.5447 -4.5447 -3.8649 -3.8649 -3.7397 -3.7397 -3.7332 -3.7332 -3.5015 -3.5015 -3.0727 -3.0727 -3.0521 -3.0521 -2.9492 -2.9492 -2.9306 -2.9306 -2.7146 -2.7146 -2.7081 -2.7081 -2.5679 -2.5679 -1.9707 -1.9707 -1.7564 -1.7564 -1.6142 -1.6142 -1.5167 -1.5167 -1.4682 -1.4682 -1.3053 -1.3053 -1.1274 -1.1274 -1.0214 -1.0214 -0.9260 -0.9260 -0.9128 -0.9128 -0.8238 -0.8238 -0.7036 -0.7036 -0.6760 -0.6760 -0.6170 -0.6170 -0.4108 -0.4108 1.6817 1.6817 1.9397 1.9397 1.9988 1.9988 2.1523 2.1523 2.1929 2.1929 2.3163 2.3163 2.4225 2.4225 2.5756 2.5756 2.6341 2.6341 2.9886 2.9886 3.1660 3.1660 3.2010 3.2010 3.6408 3.6408 4.3956 4.3956 4.9602 4.9602 7.2007 7.2007 9.7450 9.7450 11.7073 11.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0679 0.0679 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4065 ( 7582 PWs) bands (ev): -21.1979 -21.1979 -21.0826 -21.0826 -20.7705 -20.7705 -20.4423 -20.4423 -20.3930 -20.3930 -20.2897 -20.2897 -20.2292 -20.2292 -20.1920 -20.1920 -20.1639 -20.1639 -20.1187 -20.1187 -9.0761 -9.0761 -8.9463 -8.9463 -4.5678 -4.5678 -4.5521 -4.5521 -3.8570 -3.8570 -3.7384 -3.7384 -3.5475 -3.5475 -3.4017 -3.4017 -3.3043 -3.3043 -3.1043 -3.1043 -3.0725 -3.0725 -2.9346 -2.9346 -2.6564 -2.6564 -2.6279 -2.6279 -2.5384 -2.5384 -2.1170 -2.1170 -1.6528 -1.6528 -1.6106 -1.6106 -1.6031 -1.6031 -1.5807 -1.5807 -1.3230 -1.3230 -1.1519 -1.1519 -1.0743 -1.0743 -1.0226 -1.0226 -0.8519 -0.8519 -0.7608 -0.7608 -0.7018 -0.7018 -0.6734 -0.6734 -0.5466 -0.5466 -0.4096 -0.4096 1.6862 1.6862 2.0086 2.0086 2.0858 2.0858 2.1909 2.1909 2.2745 2.2745 2.3130 2.3130 2.3894 2.3894 2.5421 2.5421 2.6011 2.6011 2.9874 2.9874 3.3848 3.3848 3.4069 3.4069 3.4517 3.4517 4.0611 4.0611 4.9600 4.9600 7.7460 7.7460 8.8446 8.8446 11.7563 11.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4615 0.4615 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0758 ( 7554 PWs) bands (ev): -21.2033 -21.2033 -21.0798 -21.0798 -20.7362 -20.7362 -20.4292 -20.4292 -20.3609 -20.3609 -20.3264 -20.3264 -20.2645 -20.2645 -20.1956 -20.1956 -20.1653 -20.1653 -20.1234 -20.1234 -9.0656 -9.0656 -8.9531 -8.9531 -4.6224 -4.6224 -4.4045 -4.4045 -3.8927 -3.8927 -3.8454 -3.8454 -3.6712 -3.6712 -3.4522 -3.4522 -3.1376 -3.1376 -3.0883 -3.0883 -2.9080 -2.9080 -2.8247 -2.8247 -2.7523 -2.7523 -2.6811 -2.6811 -2.5337 -2.5337 -2.0562 -2.0562 -1.9059 -1.9059 -1.6161 -1.6161 -1.4847 -1.4847 -1.3177 -1.3177 -1.1885 -1.1885 -1.1613 -1.1613 -1.0828 -1.0828 -1.0727 -1.0727 -0.9166 -0.9166 -0.8109 -0.8109 -0.7874 -0.7874 -0.7046 -0.7046 -0.6617 -0.6617 -0.4356 -0.4356 1.8313 1.8313 1.9482 1.9482 1.9927 1.9927 2.1161 2.1161 2.1677 2.1677 2.3951 2.3951 2.4646 2.4646 2.5609 2.5609 2.6178 2.6178 3.0266 3.0266 3.0994 3.0994 3.1643 3.1643 3.7501 3.7501 4.5084 4.5084 4.7359 4.7359 7.2625 7.2625 10.7176 10.7176 10.9218 10.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.1768 0.1768 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1274 ( 7560 PWs) bands (ev): -21.1991 -21.1991 -21.0803 -21.0803 -20.7419 -20.7419 -20.4432 -20.4432 -20.3427 -20.3427 -20.3269 -20.3269 -20.2638 -20.2638 -20.1982 -20.1982 -20.1651 -20.1651 -20.1234 -20.1234 -9.0647 -9.0647 -8.9534 -8.9534 -4.6084 -4.6084 -4.4026 -4.4026 -3.9228 -3.9228 -3.7850 -3.7850 -3.6715 -3.6715 -3.4589 -3.4589 -3.1618 -3.1618 -3.1026 -3.1026 -2.9415 -2.9415 -2.8205 -2.8205 -2.7225 -2.7225 -2.6860 -2.6860 -2.5246 -2.5246 -2.0605 -2.0605 -1.8962 -1.8962 -1.5918 -1.5918 -1.5071 -1.5071 -1.3599 -1.3599 -1.2605 -1.2605 -1.1581 -1.1581 -1.0925 -1.0925 -1.0139 -1.0139 -0.8877 -0.8877 -0.8788 -0.8788 -0.7743 -0.7743 -0.6895 -0.6895 -0.6342 -0.6342 -0.4311 -0.4311 1.8313 1.8313 1.9490 1.9490 2.0093 2.0093 2.1335 2.1335 2.1848 2.1848 2.3882 2.3882 2.4670 2.4670 2.5500 2.5500 2.6211 2.6211 3.0249 3.0249 3.0992 3.0992 3.2040 3.2040 3.7328 3.7328 4.4679 4.4679 4.7364 4.7364 7.3342 7.3342 10.4533 10.4533 10.8591 10.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.3229 0.3229 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.4824 ( 7565 PWs) bands (ev): -21.1839 -21.1839 -21.0858 -21.0858 -20.7390 -20.7390 -20.4826 -20.4826 -20.3771 -20.3771 -20.2958 -20.2958 -20.2309 -20.2309 -20.2015 -20.2015 -20.1658 -20.1658 -20.1230 -20.1230 -9.0637 -9.0637 -8.9539 -8.9539 -4.5806 -4.5806 -4.3875 -4.3875 -3.8938 -3.8938 -3.6768 -3.6768 -3.5589 -3.5589 -3.4752 -3.4752 -3.2480 -3.2480 -3.1791 -3.1791 -3.0938 -3.0938 -2.8001 -2.8001 -2.6924 -2.6924 -2.6030 -2.6030 -2.4996 -2.4996 -2.1663 -2.1663 -1.8425 -1.8425 -1.7032 -1.7032 -1.6061 -1.6061 -1.5249 -1.5249 -1.2586 -1.2586 -1.1549 -1.1549 -1.0824 -1.0824 -0.9895 -0.9895 -0.9203 -0.9203 -0.8471 -0.8471 -0.7605 -0.7605 -0.6709 -0.6709 -0.5467 -0.5467 -0.4324 -0.4324 1.8419 1.8419 2.0012 2.0012 2.0918 2.0918 2.2191 2.2191 2.3030 2.3030 2.3610 2.3610 2.4199 2.4199 2.5193 2.5193 2.5911 2.5911 3.0225 3.0225 3.2322 3.2322 3.4104 3.4104 3.6205 3.6205 4.1177 4.1177 4.7351 4.7351 7.8806 7.8806 9.2797 9.2797 10.7354 10.7354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8200 0.8200 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.2791 ( 7576 PWs) bands (ev): -21.1887 -21.1887 -21.0849 -21.0849 -20.7328 -20.7328 -20.4760 -20.4760 -20.3798 -20.3798 -20.3049 -20.3049 -20.2310 -20.2310 -20.1981 -20.1981 -20.1660 -20.1660 -20.1231 -20.1231 -9.0646 -9.0646 -8.9535 -8.9535 -4.5908 -4.5908 -4.3931 -4.3931 -3.8796 -3.8796 -3.6846 -3.6846 -3.6097 -3.6097 -3.5133 -3.5133 -3.1817 -3.1817 -3.1265 -3.1265 -3.0964 -3.0964 -2.8043 -2.8043 -2.6903 -2.6903 -2.6119 -2.6119 -2.5154 -2.5154 -2.1508 -2.1508 -1.8796 -1.8796 -1.6953 -1.6953 -1.6062 -1.6062 -1.4479 -1.4479 -1.2527 -1.2527 -1.1240 -1.1240 -1.0849 -1.0849 -1.0075 -1.0075 -0.9628 -0.9628 -0.8153 -0.8153 -0.7544 -0.7544 -0.6909 -0.6909 -0.5644 -0.5644 -0.4363 -0.4363 1.8419 1.8419 1.9928 1.9928 2.0829 2.0829 2.2014 2.2014 2.2842 2.2842 2.3679 2.3679 2.4186 2.4186 2.5274 2.5274 2.5952 2.5952 3.0225 3.0225 3.2029 3.2029 3.3800 3.3800 3.6343 3.6343 4.1824 4.1824 4.7347 4.7347 7.7365 7.7365 9.5053 9.5053 10.7479 10.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7161 0.7161 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.1517 ( 7539 PWs) bands (ev): -21.1552 -21.1552 -21.1042 -21.1042 -20.6538 -20.6538 -20.5342 -20.5342 -20.3826 -20.3826 -20.3274 -20.3274 -20.2351 -20.2351 -20.2100 -20.2100 -20.1562 -20.1562 -20.1356 -20.1356 -9.0393 -9.0393 -8.9713 -8.9713 -4.5472 -4.5472 -4.0896 -4.0896 -3.9221 -3.9221 -3.8238 -3.8238 -3.4970 -3.4970 -3.4536 -3.4536 -3.3614 -3.3614 -3.2575 -3.2575 -3.0899 -3.0899 -2.7069 -2.7069 -2.5778 -2.5778 -2.4507 -2.4507 -2.3694 -2.3694 -2.2868 -2.2868 -2.0874 -2.0874 -1.7890 -1.7890 -1.7244 -1.7244 -1.5025 -1.5025 -1.3756 -1.3756 -1.2280 -1.2280 -1.0494 -1.0494 -0.9882 -0.9882 -0.9157 -0.9157 -0.8558 -0.8558 -0.7009 -0.7009 -0.6924 -0.6924 -0.6172 -0.6172 -0.5128 -0.5128 2.0203 2.0203 2.1159 2.1159 2.1639 2.1639 2.1938 2.1938 2.2612 2.2612 2.3567 2.3567 2.3969 2.3969 2.4680 2.4680 2.5362 2.5362 3.1167 3.1167 3.3455 3.3455 3.4635 3.4635 3.8191 3.8191 4.1580 4.1580 4.2388 4.2388 8.2505 8.2505 9.5441 9.5441 10.7436 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.5684 0.5684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.0516 ( 7571 PWs) bands (ev): -21.1576 -21.1576 -21.1002 -21.1002 -20.6698 -20.6698 -20.5229 -20.5229 -20.3780 -20.3780 -20.3063 -20.3063 -20.2603 -20.2603 -20.2075 -20.2075 -20.1561 -20.1561 -20.1356 -20.1356 -9.0388 -9.0388 -8.9715 -8.9715 -4.5460 -4.5460 -4.0817 -4.0817 -3.9374 -3.9374 -3.8601 -3.8601 -3.5117 -3.5117 -3.4104 -3.4104 -3.3802 -3.3802 -3.2528 -3.2528 -3.0183 -3.0183 -2.7462 -2.7462 -2.6314 -2.6314 -2.4521 -2.4521 -2.3990 -2.3990 -2.2246 -2.2246 -2.1052 -2.1052 -1.7445 -1.7445 -1.6275 -1.6275 -1.5329 -1.5329 -1.4407 -1.4407 -1.2717 -1.2717 -1.0352 -1.0352 -0.9782 -0.9782 -0.8849 -0.8849 -0.8413 -0.8413 -0.7079 -0.7079 -0.6798 -0.6798 -0.6353 -0.6353 -0.5113 -0.5113 2.0262 2.0262 2.0948 2.0948 2.1337 2.1337 2.1777 2.1777 2.2250 2.2250 2.3889 2.3889 2.4377 2.4377 2.4701 2.4701 2.5394 2.5394 3.1182 3.1182 3.2314 3.2314 3.4621 3.4621 3.8730 3.8730 4.1575 4.1575 4.3084 4.3084 8.1256 8.1256 9.7117 9.7117 10.9452 10.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9942 0.9942 0.5101 0.5101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.5582 ( 7559 PWs) bands (ev): -21.1509 -21.1509 -21.1015 -21.1015 -20.6605 -20.6605 -20.5592 -20.5592 -20.3579 -20.3579 -20.3186 -20.3186 -20.2365 -20.2365 -20.2177 -20.2177 -20.1562 -20.1562 -20.1355 -20.1355 -9.0381 -9.0381 -8.9716 -8.9716 -4.5329 -4.5329 -4.0824 -4.0824 -3.9511 -3.9511 -3.7317 -3.7317 -3.5535 -3.5535 -3.4381 -3.4381 -3.3707 -3.3707 -3.2706 -3.2706 -3.0848 -3.0848 -2.7014 -2.7014 -2.5733 -2.5733 -2.4748 -2.4748 -2.3947 -2.3947 -2.2849 -2.2849 -2.0702 -2.0702 -1.7876 -1.7876 -1.6301 -1.6301 -1.5757 -1.5757 -1.5318 -1.5318 -1.2535 -1.2535 -1.0791 -1.0791 -0.9784 -0.9784 -0.8785 -0.8785 -0.7956 -0.7956 -0.7295 -0.7295 -0.6367 -0.6367 -0.5942 -0.5942 -0.5104 -0.5104 2.0062 2.0062 2.1083 2.1083 2.1881 2.1881 2.2461 2.2461 2.3037 2.3037 2.3293 2.3293 2.3643 2.3643 2.4657 2.4657 2.5364 2.5364 3.0996 3.0996 3.3971 3.3971 3.4915 3.4915 3.8075 3.8075 4.1543 4.1543 4.1771 4.1771 8.4430 8.4430 9.4477 9.4477 10.3219 10.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.5646 0.5646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.3550 ( 7577 PWs) bands (ev): -21.1481 -21.1481 -21.1059 -21.1059 -20.6393 -20.6393 -20.5720 -20.5720 -20.3879 -20.3879 -20.3029 -20.3029 -20.2320 -20.2320 -20.2147 -20.2147 -20.1564 -20.1564 -20.1355 -20.1355 -9.0388 -9.0388 -8.9715 -8.9715 -4.5405 -4.5405 -4.0908 -4.0908 -3.9428 -3.9428 -3.6531 -3.6531 -3.5586 -3.5586 -3.4518 -3.4518 -3.3438 -3.3438 -3.2642 -3.2642 -3.1774 -3.1774 -2.7176 -2.7176 -2.5116 -2.5116 -2.4635 -2.4635 -2.3669 -2.3669 -2.3206 -2.3206 -2.0979 -2.0979 -1.8264 -1.8264 -1.7093 -1.7093 -1.5992 -1.5992 -1.4287 -1.4287 -1.2405 -1.2405 -1.0930 -1.0930 -0.9385 -0.9385 -0.9139 -0.9139 -0.7893 -0.7893 -0.7200 -0.7200 -0.6586 -0.6586 -0.5883 -0.5883 -0.5119 -0.5119 2.0260 2.0260 2.1093 2.1093 2.1850 2.1850 2.2595 2.2595 2.3093 2.3093 2.3480 2.3480 2.3992 2.3992 2.4548 2.4548 2.5044 2.5044 3.1902 3.1902 3.3086 3.3086 3.4778 3.4778 3.9220 3.9220 4.0290 4.0290 4.1591 4.1591 8.6675 8.6675 9.3402 9.3402 9.9132 9.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9318 0.9318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0030-0.0758 ( 7554 PWs) bands (ev): -21.2033 -21.2033 -21.0798 -21.0798 -20.7362 -20.7362 -20.4292 -20.4292 -20.3609 -20.3609 -20.3264 -20.3264 -20.2645 -20.2645 -20.1956 -20.1956 -20.1653 -20.1653 -20.1234 -20.1234 -9.0656 -9.0656 -8.9531 -8.9531 -4.6224 -4.6224 -4.4045 -4.4045 -3.8927 -3.8927 -3.8454 -3.8454 -3.6712 -3.6712 -3.4522 -3.4522 -3.1376 -3.1376 -3.0883 -3.0883 -2.9080 -2.9080 -2.8247 -2.8247 -2.7523 -2.7523 -2.6811 -2.6811 -2.5337 -2.5337 -2.0562 -2.0562 -1.9059 -1.9059 -1.6161 -1.6161 -1.4847 -1.4847 -1.3177 -1.3177 -1.1885 -1.1885 -1.1613 -1.1613 -1.0828 -1.0828 -1.0727 -1.0727 -0.9166 -0.9166 -0.8109 -0.8109 -0.7874 -0.7874 -0.7046 -0.7046 -0.6617 -0.6617 -0.4356 -0.4356 1.8313 1.8313 1.9482 1.9482 1.9927 1.9927 2.1161 2.1161 2.1677 2.1677 2.3951 2.3951 2.4646 2.4646 2.5609 2.5609 2.6178 2.6178 3.0266 3.0266 3.0994 3.0994 3.1643 3.1643 3.7501 3.7501 4.5084 4.5084 4.7359 4.7359 7.2625 7.2625 10.7176 10.7176 10.9218 10.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.1768 0.1768 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0030 0.1274 ( 7560 PWs) bands (ev): -21.1991 -21.1991 -21.0803 -21.0803 -20.7419 -20.7419 -20.4432 -20.4432 -20.3427 -20.3427 -20.3269 -20.3269 -20.2638 -20.2638 -20.1982 -20.1982 -20.1651 -20.1651 -20.1234 -20.1234 -9.0647 -9.0647 -8.9534 -8.9534 -4.6084 -4.6084 -4.4026 -4.4026 -3.9228 -3.9228 -3.7850 -3.7850 -3.6715 -3.6715 -3.4589 -3.4589 -3.1618 -3.1618 -3.1026 -3.1026 -2.9415 -2.9415 -2.8205 -2.8205 -2.7225 -2.7225 -2.6860 -2.6860 -2.5246 -2.5246 -2.0605 -2.0605 -1.8962 -1.8962 -1.5918 -1.5918 -1.5071 -1.5071 -1.3599 -1.3599 -1.2605 -1.2605 -1.1581 -1.1581 -1.0925 -1.0925 -1.0139 -1.0139 -0.8877 -0.8877 -0.8788 -0.8788 -0.7743 -0.7743 -0.6895 -0.6895 -0.6342 -0.6342 -0.4311 -0.4311 1.8313 1.8313 1.9490 1.9490 2.0093 2.0093 2.1335 2.1335 2.1848 2.1848 2.3882 2.3882 2.4670 2.4670 2.5500 2.5500 2.6211 2.6211 3.0249 3.0249 3.0992 3.0992 3.2040 3.2040 3.7328 3.7328 4.4679 4.4679 4.7364 4.7364 7.3342 7.3342 10.4533 10.4533 10.8591 10.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.3229 0.3229 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0030-0.4824 ( 7565 PWs) bands (ev): -21.1839 -21.1839 -21.0858 -21.0858 -20.7390 -20.7390 -20.4826 -20.4826 -20.3771 -20.3771 -20.2958 -20.2958 -20.2309 -20.2309 -20.2015 -20.2015 -20.1658 -20.1658 -20.1230 -20.1230 -9.0637 -9.0637 -8.9539 -8.9539 -4.5806 -4.5806 -4.3875 -4.3875 -3.8938 -3.8938 -3.6768 -3.6768 -3.5589 -3.5589 -3.4752 -3.4752 -3.2480 -3.2480 -3.1791 -3.1791 -3.0938 -3.0938 -2.8001 -2.8001 -2.6924 -2.6924 -2.6030 -2.6030 -2.4996 -2.4996 -2.1663 -2.1663 -1.8425 -1.8425 -1.7032 -1.7032 -1.6061 -1.6061 -1.5249 -1.5249 -1.2586 -1.2586 -1.1549 -1.1549 -1.0824 -1.0824 -0.9895 -0.9895 -0.9203 -0.9203 -0.8471 -0.8471 -0.7605 -0.7605 -0.6709 -0.6709 -0.5467 -0.5467 -0.4324 -0.4324 1.8419 1.8419 2.0012 2.0012 2.0918 2.0918 2.2191 2.2191 2.3030 2.3030 2.3610 2.3610 2.4199 2.4199 2.5193 2.5193 2.5911 2.5911 3.0225 3.0225 3.2322 3.2322 3.4104 3.4104 3.6205 3.6205 4.1177 4.1177 4.7351 4.7351 7.8806 7.8806 9.2797 9.2797 10.7354 10.7354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8200 0.8200 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0030-0.2791 ( 7576 PWs) bands (ev): -21.1887 -21.1887 -21.0849 -21.0849 -20.7328 -20.7328 -20.4760 -20.4760 -20.3798 -20.3798 -20.3049 -20.3049 -20.2310 -20.2310 -20.1981 -20.1981 -20.1660 -20.1660 -20.1231 -20.1231 -9.0646 -9.0646 -8.9535 -8.9535 -4.5908 -4.5908 -4.3931 -4.3931 -3.8796 -3.8796 -3.6846 -3.6846 -3.6097 -3.6097 -3.5133 -3.5133 -3.1817 -3.1817 -3.1265 -3.1265 -3.0964 -3.0964 -2.8043 -2.8043 -2.6903 -2.6903 -2.6119 -2.6119 -2.5154 -2.5154 -2.1508 -2.1508 -1.8796 -1.8796 -1.6953 -1.6953 -1.6062 -1.6062 -1.4479 -1.4479 -1.2527 -1.2527 -1.1240 -1.1240 -1.0849 -1.0849 -1.0075 -1.0075 -0.9628 -0.9628 -0.8153 -0.8153 -0.7544 -0.7544 -0.6909 -0.6909 -0.5644 -0.5644 -0.4363 -0.4363 1.8419 1.8419 1.9928 1.9928 2.0829 2.0829 2.2014 2.2014 2.2842 2.2842 2.3679 2.3679 2.4186 2.4186 2.5274 2.5274 2.5952 2.5952 3.0225 3.0225 3.2029 3.2029 3.3800 3.3800 3.6343 3.6343 4.1824 4.1824 4.7347 4.7347 7.7365 7.7365 9.5053 9.5053 10.7479 10.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7161 0.7161 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1971-0.1517 ( 7561 PWs) bands (ev): -21.1817 -21.1817 -21.0886 -21.0886 -20.7047 -20.7047 -20.4672 -20.4672 -20.3715 -20.3715 -20.3311 -20.3311 -20.2487 -20.2487 -20.1899 -20.1899 -20.1768 -20.1768 -20.1299 -20.1299 -9.0860 -9.0860 -8.9254 -8.9254 -4.5547 -4.5547 -4.3140 -4.3140 -3.9607 -3.9607 -3.8050 -3.8050 -3.5641 -3.5641 -3.4721 -3.4721 -3.3995 -3.3995 -3.0516 -3.0516 -2.8562 -2.8562 -2.8127 -2.8127 -2.7019 -2.7019 -2.6952 -2.6952 -2.3328 -2.3328 -2.2446 -2.2446 -1.9284 -1.9284 -1.6140 -1.6140 -1.4782 -1.4782 -1.4336 -1.4336 -1.1934 -1.1934 -1.1229 -1.1229 -1.1107 -1.1107 -1.0105 -1.0105 -0.9665 -0.9665 -0.9093 -0.9093 -0.8535 -0.8535 -0.6874 -0.6874 -0.6742 -0.6742 -0.4925 -0.4925 1.9322 1.9322 2.0102 2.0102 2.0758 2.0758 2.1005 2.1005 2.1644 2.1644 2.4298 2.4298 2.4481 2.4481 2.5059 2.5059 2.6134 2.6134 3.0772 3.0772 3.1427 3.1427 3.2562 3.2562 3.8386 3.8386 4.2412 4.2412 4.6577 4.6577 7.6979 7.6979 10.4205 10.4205 10.8837 11.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9988 0.9988 0.9242 0.9242 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1971 0.0516 ( 7550 PWs) bands (ev): -21.1839 -21.1839 -21.0869 -21.0869 -20.7196 -20.7196 -20.4497 -20.4497 -20.3502 -20.3502 -20.3114 -20.3114 -20.2913 -20.2913 -20.1890 -20.1890 -20.1769 -20.1769 -20.1306 -20.1306 -9.0854 -9.0854 -8.9254 -8.9254 -4.5851 -4.5851 -4.3098 -4.3098 -3.9730 -3.9730 -3.8538 -3.8538 -3.5602 -3.5602 -3.4410 -3.4410 -3.4216 -3.4216 -3.0277 -3.0277 -2.8996 -2.8996 -2.7485 -2.7485 -2.7336 -2.7336 -2.6953 -2.6953 -2.3384 -2.3384 -2.2582 -2.2582 -1.8223 -1.8223 -1.6332 -1.6332 -1.3609 -1.3609 -1.3072 -1.3072 -1.2273 -1.2273 -1.1563 -1.1563 -1.1183 -1.1183 -1.0249 -1.0249 -0.9848 -0.9848 -0.9596 -0.9596 -0.8045 -0.8045 -0.7201 -0.7201 -0.6953 -0.6953 -0.4946 -0.4946 1.8858 1.8858 1.9925 1.9925 2.0222 2.0222 2.0682 2.0682 2.1219 2.1219 2.4254 2.4254 2.4851 2.4851 2.5369 2.5369 2.6139 2.6139 3.0374 3.0374 3.0902 3.0902 3.2241 3.2241 3.8746 3.8746 4.3375 4.3375 4.7148 4.7148 7.5651 7.5651 10.9866 10.9866 11.0719 11.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9826 0.9826 0.5552 0.5552 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1971-0.5582 ( 7555 PWs) bands (ev): -21.1710 -21.1710 -21.0907 -21.0907 -20.7165 -20.7165 -20.4826 -20.4826 -20.3744 -20.3744 -20.3079 -20.3079 -20.2447 -20.2447 -20.1972 -20.1972 -20.1763 -20.1763 -20.1293 -20.1293 -9.0846 -9.0846 -8.9259 -8.9259 -4.4970 -4.4970 -4.3193 -4.3193 -3.9654 -3.9654 -3.6828 -3.6828 -3.5667 -3.5667 -3.4917 -3.4917 -3.4530 -3.4530 -3.0884 -3.0884 -3.0197 -3.0197 -2.7316 -2.7316 -2.6921 -2.6921 -2.6581 -2.6581 -2.2948 -2.2948 -2.2149 -2.2149 -2.0053 -2.0053 -1.6240 -1.6240 -1.6038 -1.6038 -1.4850 -1.4850 -1.2450 -1.2450 -1.1217 -1.1217 -1.0960 -1.0960 -1.0224 -1.0224 -0.9700 -0.9700 -0.8524 -0.8524 -0.8115 -0.8115 -0.7087 -0.7087 -0.6185 -0.6185 -0.4857 -0.4857 1.9640 1.9640 2.0369 2.0369 2.1064 2.1064 2.1433 2.1433 2.2303 2.2303 2.3922 2.3922 2.4277 2.4277 2.4875 2.4875 2.6094 2.6094 3.1052 3.1052 3.2010 3.2010 3.3209 3.3209 3.7921 3.7921 4.1385 4.1385 4.6109 4.6109 7.9421 7.9421 9.8352 9.8352 10.8731 11.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9793 0.9793 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1971-0.3550 ( 7550 PWs) bands (ev): -21.1684 -21.1684 -21.0927 -21.0927 -20.7000 -20.7000 -20.4938 -20.4938 -20.4098 -20.4098 -20.2942 -20.2942 -20.2283 -20.2283 -20.1990 -20.1990 -20.1761 -20.1761 -20.1285 -20.1285 -9.0852 -9.0852 -8.9259 -8.9259 -4.4718 -4.4718 -4.3241 -4.3241 -3.9577 -3.9577 -3.5752 -3.5752 -3.5631 -3.5631 -3.5142 -3.5142 -3.3410 -3.3410 -3.2334 -3.2334 -3.1080 -3.1080 -2.7150 -2.7150 -2.6934 -2.6934 -2.6021 -2.6021 -2.2806 -2.2806 -2.1489 -2.1489 -2.1146 -2.1146 -1.7406 -1.7406 -1.6485 -1.6485 -1.5520 -1.5520 -1.2605 -1.2605 -1.1050 -1.1050 -1.0852 -1.0852 -0.9987 -0.9987 -0.9653 -0.9653 -0.8520 -0.8520 -0.7820 -0.7820 -0.6957 -0.6957 -0.5856 -0.5856 -0.4837 -0.4837 1.9759 1.9759 2.0698 2.0698 2.1855 2.1855 2.2018 2.2018 2.2997 2.2997 2.3502 2.3502 2.3773 2.3773 2.4179 2.4179 2.6075 2.6075 3.1233 3.1233 3.3761 3.3761 3.4159 3.4159 3.7197 3.7197 3.9092 3.9092 4.5873 4.5873 8.1948 8.1948 9.4109 9.4109 10.7962 10.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3971-0.2275 ( 7559 PWs) bands (ev): -21.1406 -21.1406 -21.1071 -21.1071 -20.6262 -20.6262 -20.5507 -20.5507 -20.3982 -20.3982 -20.3202 -20.3202 -20.2319 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9938 0.9938 0.4937 0.4937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3971-0.0243 ( 7546 PWs) bands (ev): -21.1450 -21.1450 -21.1037 -21.1037 -20.6591 -20.6591 -20.5246 -20.5246 -20.3662 -20.3662 -20.3183 -20.3183 -20.2635 -20.2635 -20.2001 -20.2001 -20.1693 -20.1693 -20.1480 -20.1480 -9.0749 -9.0749 -8.9273 -8.9273 -4.5863 -4.5863 -4.1134 -4.1134 -4.0122 -4.0122 -3.9065 -3.9065 -3.6210 -3.6210 -3.4524 -3.4524 -3.2612 -3.2612 -3.0840 -3.0840 -2.8906 -2.8906 -2.8161 -2.8161 -2.6981 -2.6981 -2.4544 -2.4544 -2.3727 -2.3727 -2.1391 -2.1391 -1.9204 -1.9204 -1.7361 -1.7361 -1.5652 -1.5652 -1.4270 -1.4270 -1.2860 -1.2860 -1.2303 -1.2303 -1.1020 -1.1020 -1.0241 -1.0241 -0.9664 -0.9664 -0.8701 -0.8701 -0.8346 -0.8346 -0.7980 -0.7980 -0.7109 -0.7109 -0.5162 -0.5162 1.9263 1.9263 1.9904 1.9904 2.1123 2.1123 2.1740 2.1740 2.2574 2.2574 2.4194 2.4194 2.4376 2.4376 2.4958 2.4958 2.5787 2.5787 3.0373 3.0373 3.1022 3.1022 3.4458 3.4458 3.8325 3.8325 4.1108 4.1108 4.5693 4.5693 8.4099 8.4099 9.8812 9.8812 11.1775 11.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9626 0.9626 0.0549 0.0549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3971-0.6341 ( 7576 PWs) bands (ev): -21.1408 -21.1408 -21.1030 -21.1030 -20.6592 -20.6592 -20.5410 -20.5410 -20.3469 -20.3469 -20.3318 -20.3318 -20.2533 -20.2533 -20.2058 -20.2058 -20.1699 -20.1699 -20.1466 -20.1466 -9.0745 -9.0745 -8.9276 -8.9276 -4.5418 -4.5418 -4.1215 -4.1215 -3.9576 -3.9576 -3.9166 -3.9166 -3.6142 -3.6142 -3.4713 -3.4713 -3.2632 -3.2632 -3.1163 -3.1163 -2.9533 -2.9533 -2.7249 -2.7249 -2.6987 -2.6987 -2.4837 -2.4837 -2.3759 -2.3759 -2.0842 -2.0842 -1.9865 -1.9865 -1.7613 -1.7613 -1.6016 -1.6016 -1.5190 -1.5190 -1.3980 -1.3980 -1.1836 -1.1836 -1.1077 -1.1077 -1.0393 -1.0393 -0.9273 -0.9273 -0.8430 -0.8430 -0.8267 -0.8267 -0.7328 -0.7328 -0.6771 -0.6771 -0.5370 -0.5370 1.9669 1.9669 2.0328 2.0328 2.1598 2.1598 2.2062 2.2062 2.2644 2.2644 2.3797 2.3797 2.4273 2.4273 2.4876 2.4876 2.5648 2.5648 3.0536 3.0536 3.1842 3.1842 3.4443 3.4443 3.8007 3.8007 4.1063 4.1063 4.4808 4.4808 8.5635 8.5635 9.7581 9.7581 10.8029 10.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9791 0.9791 0.1390 0.1390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3971-0.4308 ( 7558 PWs) bands (ev): -21.1361 -21.1361 -21.1067 -21.1067 -20.6238 -20.6238 -20.5649 -20.5649 -20.4073 -20.4073 -20.2975 -20.2975 -20.2332 -20.2332 -20.2164 -20.2164 -20.1696 -20.1696 -20.1435 -20.1435 -9.0751 -9.0751 -8.9278 -8.9278 -4.4747 -4.4747 -4.1291 -4.1291 -3.9830 -3.9830 -3.8382 -3.8382 -3.5469 -3.5469 -3.3832 -3.3832 -3.2789 -3.2789 -3.2075 -3.2075 -3.1113 -3.1113 -2.7234 -2.7234 -2.5938 -2.5938 -2.4328 -2.4328 -2.3925 -2.3925 -2.1300 -2.1300 -2.0294 -2.0294 -1.9207 -1.9207 -1.6993 -1.6993 -1.5674 -1.5674 -1.4714 -1.4714 -1.1724 -1.1724 -1.0684 -1.0684 -1.0134 -1.0134 -0.8770 -0.8770 -0.8230 -0.8230 -0.8117 -0.8117 -0.6919 -0.6919 -0.6517 -0.6517 -0.5597 -0.5597 2.0656 2.0656 2.1301 2.1301 2.2023 2.2023 2.2675 2.2675 2.3064 2.3064 2.3451 2.3451 2.3883 2.3883 2.4348 2.4348 2.5179 2.5179 3.2473 3.2473 3.3446 3.3446 3.4020 3.4020 3.6101 3.6101 4.1089 4.1089 4.2982 4.2982 8.9233 8.9233 9.5519 9.5519 10.0609 10.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8347 0.8347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4030 0.0758 ( 7554 PWs) bands (ev): -21.1496 -21.1496 -21.0970 -21.0970 -20.6489 -20.6489 -20.5205 -20.5205 -20.4051 -20.4051 -20.3117 -20.3117 -20.2427 -20.2427 -20.2142 -20.2142 -20.1631 -20.1631 -20.1453 -20.1453 -9.0424 -9.0424 -8.9629 -8.9629 -4.5543 -4.5543 -4.2096 -4.2096 -3.9394 -3.9394 -3.8482 -3.8482 -3.5005 -3.5005 -3.4302 -3.4302 -3.2790 -3.2790 -3.1139 -3.1139 -3.0091 -3.0091 -2.7309 -2.7309 -2.6139 -2.6139 -2.4683 -2.4683 -2.4138 -2.4138 -2.3020 -2.3020 -1.8375 -1.8375 -1.7800 -1.7800 -1.7439 -1.7439 -1.5900 -1.5900 -1.3614 -1.3614 -1.2063 -1.2063 -1.0574 -1.0574 -0.9745 -0.9745 -0.9204 -0.9204 -0.8624 -0.8624 -0.7856 -0.7856 -0.7482 -0.7482 -0.6454 -0.6454 -0.5593 -0.5593 1.9834 1.9834 2.1023 2.1023 2.1665 2.1665 2.2330 2.2330 2.3175 2.3175 2.3728 2.3728 2.4075 2.4075 2.4503 2.4503 2.5629 2.5629 3.0701 3.0701 3.2635 3.2635 3.3692 3.3692 3.7563 3.7563 4.0358 4.0358 4.4782 4.4782 8.4139 8.4139 9.8619 9.8619 11.1288 11.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.1565 0.1565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4030 0.2791 ( 7552 PWs) bands (ev): -21.1448 -21.1448 -21.0988 -21.0988 -20.6310 -20.6310 -20.5756 -20.5756 -20.3678 -20.3678 -20.3218 -20.3218 -20.2304 -20.2304 -20.2113 -20.2113 -20.1705 -20.1705 -20.1459 -20.1459 -9.0420 -9.0420 -8.9623 -8.9623 -4.6162 -4.6162 -4.2111 -4.2111 -3.8804 -3.8804 -3.8191 -3.8191 -3.6316 -3.6316 -3.4224 -3.4224 -3.2673 -3.2673 -3.0329 -3.0329 -3.0071 -3.0071 -2.7785 -2.7785 -2.6035 -2.6035 -2.5618 -2.5618 -2.3400 -2.3400 -2.2306 -2.2306 -1.8652 -1.8652 -1.7381 -1.7381 -1.6920 -1.6920 -1.4898 -1.4898 -1.3753 -1.3753 -1.2163 -1.2163 -1.0859 -1.0859 -1.0057 -1.0057 -0.9359 -0.9359 -0.8836 -0.8836 -0.8524 -0.8524 -0.7480 -0.7480 -0.6549 -0.6549 -0.4921 -0.4921 1.8919 1.8919 2.1159 2.1159 2.1880 2.1880 2.2074 2.2074 2.2979 2.2979 2.3453 2.3453 2.4107 2.4107 2.4681 2.4681 2.5906 2.5906 2.9970 2.9970 3.2210 3.2210 3.4015 3.4015 3.7586 3.7586 4.1932 4.1932 4.4096 4.4096 8.7508 8.7508 9.6223 9.6223 10.4108 10.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9949 0.9949 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4030-0.3307 ( 7562 PWs) bands (ev): -21.1443 -21.1443 -21.0963 -21.0963 -20.6329 -20.6329 -20.5878 -20.5878 -20.3618 -20.3618 -20.3073 -20.3073 -20.2400 -20.2400 -20.2103 -20.2103 -20.1711 -20.1711 -20.1461 -20.1461 -9.0415 -9.0415 -8.9622 -8.9622 -4.6244 -4.6244 -4.2044 -4.2044 -3.8979 -3.8979 -3.7788 -3.7788 -3.6636 -3.6636 -3.4126 -3.4126 -3.2674 -3.2674 -3.0280 -3.0280 -2.9910 -2.9910 -2.7827 -2.7827 -2.6481 -2.6481 -2.5665 -2.5665 -2.3289 -2.3289 -2.2126 -2.2126 -1.8584 -1.8584 -1.7358 -1.7358 -1.6279 -1.6279 -1.5006 -1.5006 -1.4588 -1.4588 -1.2097 -1.2097 -1.0899 -1.0899 -1.0338 -1.0338 -0.9239 -0.9239 -0.9071 -0.9071 -0.8187 -0.8187 -0.7217 -0.7217 -0.6517 -0.6517 -0.4843 -0.4843 1.8793 1.8793 2.1155 2.1155 2.1804 2.1804 2.2011 2.2011 2.2951 2.2951 2.3552 2.3552 2.4256 2.4256 2.4642 2.4642 2.5938 2.5938 2.9794 2.9794 3.1915 3.1915 3.4195 3.4195 3.7666 3.7666 4.2245 4.2245 4.3967 4.3967 8.8389 8.8389 9.6041 9.6041 10.2744 10.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9962 0.9962 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4030-0.1274 ( 7563 PWs) bands (ev): -21.1490 -21.1490 -21.0947 -21.0947 -20.6510 -20.6510 -20.5416 -20.5416 -20.3769 -20.3769 -20.3163 -20.3163 -20.2433 -20.2433 -20.2161 -20.2161 -20.1638 -20.1638 -20.1456 -20.1456 -9.0419 -9.0419 -8.9628 -8.9628 -4.5609 -4.5609 -4.2025 -4.2025 -3.9502 -3.9502 -3.8235 -3.8235 -3.5457 -3.5457 -3.4233 -3.4233 -3.2836 -3.2836 -3.0742 -3.0742 -3.0103 -3.0103 -2.6872 -2.6872 -2.6722 -2.6722 -2.4901 -2.4901 -2.4185 -2.4185 -2.2895 -2.2895 -1.8228 -1.8228 -1.7422 -1.7422 -1.7258 -1.7258 -1.5776 -1.5776 -1.4306 -1.4306 -1.1984 -1.1984 -1.0710 -1.0710 -1.0437 -1.0437 -0.9064 -0.9064 -0.8283 -0.8283 -0.7808 -0.7808 -0.7331 -0.7331 -0.6424 -0.6424 -0.5435 -0.5435 1.9578 1.9578 2.1075 2.1075 2.1830 2.1830 2.2428 2.2428 2.3055 2.3055 2.3522 2.3522 2.4070 2.4070 2.4478 2.4478 2.5750 2.5750 3.0294 3.0294 3.2900 3.2900 3.3873 3.3873 3.7472 3.7472 4.0547 4.0547 4.4750 4.4750 8.4626 8.4626 9.8442 9.8442 11.1608 11.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9989 0.9989 0.0710 0.0710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2030-0.0000 ( 7568 PWs) bands (ev): -21.1880 -21.1880 -21.0807 -21.0807 -20.7160 -20.7160 -20.4419 -20.4419 -20.3912 -20.3912 -20.3085 -20.3085 -20.2630 -20.2630 -20.2062 -20.2062 -20.1648 -20.1648 -20.1293 -20.1293 -9.0184 -9.0184 -8.9966 -8.9966 -4.6128 -4.6128 -4.3757 -4.3757 -3.8862 -3.8862 -3.8288 -3.8288 -3.5608 -3.5608 -3.4063 -3.4063 -3.3121 -3.3121 -2.9839 -2.9839 -2.9772 -2.9772 -2.7125 -2.7125 -2.7047 -2.7047 -2.6473 -2.6473 -2.5928 -2.5928 -2.2215 -2.2215 -1.8296 -1.8296 -1.5673 -1.5673 -1.5153 -1.5153 -1.4780 -1.4780 -1.2727 -1.2727 -1.1710 -1.1710 -1.1200 -1.1200 -0.9961 -0.9961 -0.9022 -0.9022 -0.8756 -0.8756 -0.7705 -0.7705 -0.7581 -0.7581 -0.6156 -0.6156 -0.4843 -0.4843 1.9060 1.9060 1.9647 1.9647 2.1022 2.1022 2.1528 2.1528 2.2188 2.2188 2.3639 2.3639 2.4548 2.4548 2.5080 2.5080 2.6197 2.6197 2.9659 2.9659 3.1597 3.1597 3.2343 3.2343 3.8128 3.8128 4.2512 4.2512 4.7179 4.7179 7.5340 7.5340 10.9584 10.9584 11.2148 11.2148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9129 0.9129 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2030 0.2033 ( 7577 PWs) bands (ev): -21.1800 -21.1800 -21.0829 -21.0829 -20.7121 -20.7121 -20.4960 -20.4960 -20.3533 -20.3533 -20.3243 -20.3243 -20.2375 -20.2375 -20.2045 -20.2045 -20.1699 -20.1699 -20.1294 -20.1294 -9.0175 -9.0175 -8.9966 -8.9966 -4.6312 -4.6312 -4.3614 -4.3614 -3.8449 -3.8449 -3.7598 -3.7598 -3.5759 -3.5759 -3.4370 -3.4370 -3.3131 -3.3131 -3.0949 -3.0949 -2.9780 -2.9780 -2.7112 -2.7112 -2.6605 -2.6605 -2.6207 -2.6207 -2.5164 -2.5164 -2.3281 -2.3281 -1.7530 -1.7530 -1.6507 -1.6507 -1.5336 -1.5336 -1.5084 -1.5084 -1.2615 -1.2615 -1.1743 -1.1743 -1.0846 -1.0846 -0.9982 -0.9982 -0.9751 -0.9751 -0.8595 -0.8595 -0.8366 -0.8366 -0.7285 -0.7285 -0.5386 -0.5386 -0.4891 -0.4891 1.8916 1.8916 1.9719 1.9719 2.1264 2.1264 2.2037 2.2037 2.2783 2.2783 2.3451 2.3451 2.4095 2.4095 2.4878 2.4878 2.6219 2.6219 2.9556 2.9556 3.1650 3.1650 3.3756 3.3756 3.7682 3.7682 4.1785 4.1785 4.6611 4.6611 7.8030 7.8030 10.1795 10.1795 10.8526 10.8526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9788 0.9788 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2030-0.4065 ( 7556 PWs) bands (ev): -21.1713 -21.1713 -21.0855 -21.0855 -20.7070 -20.7070 -20.5288 -20.5288 -20.3680 -20.3680 -20.2974 -20.2974 -20.2243 -20.2243 -20.2015 -20.2015 -20.1766 -20.1766 -20.1295 -20.1295 -9.0167 -9.0167 -8.9967 -8.9967 -4.6530 -4.6530 -4.3475 -4.3475 -3.8332 -3.8332 -3.6740 -3.6740 -3.5140 -3.5140 -3.4549 -3.4549 -3.3176 -3.3176 -3.2167 -3.2167 -2.9816 -2.9816 -2.6969 -2.6969 -2.6706 -2.6706 -2.6264 -2.6264 -2.4316 -2.4316 -2.4163 -2.4163 -1.7260 -1.7260 -1.6874 -1.6874 -1.5856 -1.5856 -1.4569 -1.4569 -1.3744 -1.3744 -1.1193 -1.1193 -1.0487 -1.0487 -1.0421 -1.0421 -0.9408 -0.9408 -0.9318 -0.9318 -0.8473 -0.8473 -0.6876 -0.6876 -0.5025 -0.5025 -0.4816 -0.4816 1.8927 1.8927 1.9668 1.9668 2.1324 2.1324 2.2736 2.2736 2.3133 2.3133 2.3529 2.3529 2.4138 2.4138 2.4649 2.4649 2.6054 2.6054 2.9472 2.9472 3.2685 3.2685 3.2859 3.2859 3.8927 3.8927 4.0168 4.0168 4.6173 4.6173 8.2422 8.2422 9.4002 9.4002 10.7718 10.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9960 0.9960 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2030-0.2033 ( 7577 PWs) bands (ev): -21.1800 -21.1800 -21.0829 -21.0829 -20.7121 -20.7121 -20.4960 -20.4960 -20.3533 -20.3533 -20.3243 -20.3243 -20.2375 -20.2375 -20.2045 -20.2045 -20.1699 -20.1699 -20.1294 -20.1294 -9.0175 -9.0175 -8.9966 -8.9966 -4.6312 -4.6312 -4.3614 -4.3614 -3.8449 -3.8449 -3.7598 -3.7598 -3.5759 -3.5759 -3.4370 -3.4370 -3.3131 -3.3131 -3.0949 -3.0949 -2.9780 -2.9780 -2.7112 -2.7112 -2.6605 -2.6605 -2.6207 -2.6207 -2.5164 -2.5164 -2.3281 -2.3281 -1.7531 -1.7531 -1.6507 -1.6507 -1.5336 -1.5336 -1.5084 -1.5084 -1.2615 -1.2615 -1.1743 -1.1743 -1.0846 -1.0846 -0.9982 -0.9982 -0.9751 -0.9751 -0.8595 -0.8595 -0.8366 -0.8366 -0.7285 -0.7285 -0.5386 -0.5386 -0.4891 -0.4891 1.8916 1.8916 1.9719 1.9719 2.1264 2.1264 2.2037 2.2037 2.2783 2.2783 2.3451 2.3451 2.4095 2.4095 2.4878 2.4878 2.6219 2.6219 2.9556 2.9556 3.1650 3.1650 3.3756 3.3756 3.7682 3.7682 4.1785 4.1785 4.6611 4.6611 7.8030 7.8030 10.1795 10.1795 10.8526 10.8526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9788 0.9788 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0059-0.1517 ( 7539 PWs) bands (ev): -21.1552 -21.1552 -21.1042 -21.1042 -20.6538 -20.6538 -20.5342 -20.5342 -20.3826 -20.3826 -20.3273 -20.3273 -20.2351 -20.2351 -20.2100 -20.2100 -20.1562 -20.1562 -20.1356 -20.1356 -9.0393 -9.0393 -8.9713 -8.9713 -4.5472 -4.5472 -4.0896 -4.0896 -3.9221 -3.9221 -3.8238 -3.8238 -3.4970 -3.4970 -3.4536 -3.4536 -3.3614 -3.3614 -3.2575 -3.2575 -3.0899 -3.0899 -2.7069 -2.7069 -2.5778 -2.5778 -2.4507 -2.4507 -2.3694 -2.3694 -2.2868 -2.2868 -2.0874 -2.0874 -1.7890 -1.7890 -1.7244 -1.7244 -1.5025 -1.5025 -1.3756 -1.3756 -1.2280 -1.2280 -1.0494 -1.0494 -0.9882 -0.9882 -0.9157 -0.9157 -0.8558 -0.8558 -0.7009 -0.7009 -0.6924 -0.6924 -0.6172 -0.6172 -0.5128 -0.5128 2.0203 2.0203 2.1159 2.1159 2.1639 2.1639 2.1938 2.1938 2.2612 2.2612 2.3567 2.3567 2.3969 2.3969 2.4680 2.4680 2.5362 2.5362 3.1167 3.1167 3.3455 3.3455 3.4635 3.4635 3.8191 3.8191 4.1580 4.1580 4.2388 4.2388 8.2505 8.2505 9.5441 9.5441 10.7436 10.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.5683 0.5683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0059 0.0516 ( 7571 PWs) bands (ev): -21.1576 -21.1576 -21.1002 -21.1002 -20.6698 -20.6698 -20.5229 -20.5229 -20.3780 -20.3780 -20.3063 -20.3063 -20.2603 -20.2603 -20.2075 -20.2075 -20.1561 -20.1561 -20.1356 -20.1356 -9.0388 -9.0388 -8.9715 -8.9715 -4.5460 -4.5460 -4.0817 -4.0817 -3.9374 -3.9374 -3.8601 -3.8601 -3.5117 -3.5117 -3.4104 -3.4104 -3.3802 -3.3802 -3.2528 -3.2528 -3.0183 -3.0183 -2.7462 -2.7462 -2.6314 -2.6314 -2.4521 -2.4521 -2.3990 -2.3990 -2.2246 -2.2246 -2.1052 -2.1052 -1.7445 -1.7445 -1.6275 -1.6275 -1.5329 -1.5329 -1.4407 -1.4407 -1.2717 -1.2717 -1.0352 -1.0352 -0.9782 -0.9782 -0.8849 -0.8849 -0.8413 -0.8413 -0.7079 -0.7079 -0.6798 -0.6798 -0.6353 -0.6353 -0.5113 -0.5113 2.0262 2.0262 2.0948 2.0948 2.1337 2.1337 2.1777 2.1777 2.2250 2.2250 2.3889 2.3889 2.4377 2.4377 2.4701 2.4701 2.5394 2.5394 3.1182 3.1182 3.2314 3.2314 3.4621 3.4621 3.8730 3.8730 4.1575 4.1575 4.3084 4.3084 8.1256 8.1256 9.7117 9.7117 10.9452 10.9452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9942 0.9942 0.5101 0.5101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0059-0.5582 ( 7559 PWs) bands (ev): -21.1509 -21.1509 -21.1015 -21.1015 -20.6605 -20.6605 -20.5592 -20.5592 -20.3579 -20.3579 -20.3186 -20.3186 -20.2365 -20.2365 -20.2177 -20.2177 -20.1562 -20.1562 -20.1355 -20.1355 -9.0381 -9.0381 -8.9716 -8.9716 -4.5329 -4.5329 -4.0824 -4.0824 -3.9511 -3.9511 -3.7317 -3.7317 -3.5535 -3.5535 -3.4381 -3.4381 -3.3707 -3.3707 -3.2706 -3.2706 -3.0848 -3.0848 -2.7014 -2.7014 -2.5733 -2.5733 -2.4748 -2.4748 -2.3947 -2.3947 -2.2849 -2.2849 -2.0702 -2.0702 -1.7876 -1.7876 -1.6301 -1.6301 -1.5757 -1.5757 -1.5318 -1.5318 -1.2535 -1.2535 -1.0791 -1.0791 -0.9784 -0.9784 -0.8785 -0.8785 -0.7956 -0.7956 -0.7295 -0.7295 -0.6367 -0.6367 -0.5942 -0.5942 -0.5104 -0.5104 2.0062 2.0062 2.1083 2.1083 2.1881 2.1881 2.2461 2.2461 2.3037 2.3037 2.3294 2.3294 2.3643 2.3643 2.4657 2.4657 2.5364 2.5364 3.0996 3.0996 3.3971 3.3971 3.4915 3.4915 3.8075 3.8075 4.1543 4.1543 4.1771 4.1771 8.4430 8.4430 9.4477 9.4477 10.3219 10.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.5647 0.5647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0059-0.3550 ( 7577 PWs) bands (ev): -21.1481 -21.1481 -21.1059 -21.1059 -20.6393 -20.6393 -20.5720 -20.5720 -20.3879 -20.3879 -20.3029 -20.3029 -20.2320 -20.2320 -20.2147 -20.2147 -20.1564 -20.1564 -20.1355 -20.1355 -9.0388 -9.0388 -8.9715 -8.9715 -4.5405 -4.5405 -4.0908 -4.0908 -3.9428 -3.9428 -3.6531 -3.6531 -3.5586 -3.5586 -3.4518 -3.4518 -3.3438 -3.3438 -3.2642 -3.2642 -3.1774 -3.1774 -2.7176 -2.7176 -2.5116 -2.5116 -2.4635 -2.4635 -2.3669 -2.3669 -2.3206 -2.3206 -2.0979 -2.0979 -1.8264 -1.8264 -1.7093 -1.7093 -1.5992 -1.5992 -1.4287 -1.4287 -1.2405 -1.2405 -1.0930 -1.0930 -0.9385 -0.9385 -0.9139 -0.9139 -0.7893 -0.7893 -0.7200 -0.7200 -0.6586 -0.6586 -0.5883 -0.5883 -0.5119 -0.5119 2.0260 2.0260 2.1093 2.1093 2.1850 2.1850 2.2595 2.2595 2.3093 2.3093 2.3480 2.3480 2.3992 2.3992 2.4548 2.4548 2.5044 2.5044 3.1902 3.1902 3.3086 3.3086 3.4778 3.4778 3.9220 3.9220 4.0290 4.0290 4.1591 4.1591 8.6675 8.6675 9.3402 9.3402 9.9132 9.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9318 0.9318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.2275 ( 7559 PWs) bands (ev): -21.1406 -21.1406 -21.1071 -21.1071 -20.6262 -20.6262 -20.5507 -20.5507 -20.3982 -20.3982 -20.3202 -20.3202 -20.2319 -20.2319 -20.2090 -20.2090 -20.1694 -20.1694 -20.1451 -20.1451 -9.0756 -9.0756 -8.9276 -8.9276 -4.5141 -4.5141 -4.1208 -4.1208 -4.0187 -4.0187 -3.8494 -3.8494 -3.5459 -3.5459 -3.4839 -3.4839 -3.2703 -3.2703 -3.1412 -3.1412 -2.9779 -2.9779 -2.7831 -2.7831 -2.6075 -2.6075 -2.4615 -2.4615 -2.3779 -2.3779 -2.1181 -2.1181 -2.0147 -2.0147 -1.8497 -1.8497 -1.6440 -1.6440 -1.5831 -1.5831 -1.3463 -1.3463 -1.1660 -1.1660 -1.0789 -1.0789 -1.0095 -1.0095 -0.9209 -0.9209 -0.8368 -0.8368 -0.8208 -0.8208 -0.7371 -0.7371 -0.7194 -0.7194 -0.5248 -0.5248 2.0199 2.0199 2.0603 2.0603 2.2139 2.2139 2.2402 2.2402 2.2810 2.2810 2.3246 2.3246 2.4209 2.4209 2.4709 2.4709 2.5403 2.5403 3.1339 3.1339 3.2669 3.2669 3.4344 3.4344 3.7068 3.7068 4.0948 4.0948 4.3982 4.3982 8.6560 8.6560 9.6360 9.6360 10.5802 10.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9938 0.9938 0.4937 0.4937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.0243 ( 7546 PWs) bands (ev): -21.1450 -21.1450 -21.1037 -21.1037 -20.6591 -20.6591 -20.5246 -20.5246 -20.3662 -20.3662 -20.3183 -20.3183 -20.2635 -20.2635 -20.2001 -20.2001 -20.1693 -20.1693 -20.1480 -20.1480 -9.0749 -9.0749 -8.9273 -8.9273 -4.5863 -4.5863 -4.1134 -4.1134 -4.0122 -4.0122 -3.9065 -3.9065 -3.6210 -3.6210 -3.4524 -3.4524 -3.2612 -3.2612 -3.0840 -3.0840 -2.8906 -2.8906 -2.8161 -2.8161 -2.6981 -2.6981 -2.4544 -2.4544 -2.3727 -2.3727 -2.1391 -2.1391 -1.9204 -1.9204 -1.7361 -1.7361 -1.5652 -1.5652 -1.4270 -1.4270 -1.2860 -1.2860 -1.2303 -1.2303 -1.1020 -1.1020 -1.0241 -1.0241 -0.9664 -0.9664 -0.8701 -0.8701 -0.8346 -0.8346 -0.7980 -0.7980 -0.7109 -0.7109 -0.5162 -0.5162 1.9263 1.9263 1.9904 1.9904 2.1123 2.1123 2.1740 2.1740 2.2574 2.2574 2.4194 2.4194 2.4376 2.4376 2.4958 2.4958 2.5787 2.5787 3.0373 3.0373 3.1022 3.1022 3.4458 3.4458 3.8325 3.8325 4.1109 4.1109 4.5693 4.5693 8.4099 8.4099 9.8812 9.8812 11.1775 11.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9626 0.9626 0.0549 0.0549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.6341 ( 7576 PWs) bands (ev): -21.1408 -21.1408 -21.1030 -21.1030 -20.6592 -20.6592 -20.5410 -20.5410 -20.3469 -20.3469 -20.3318 -20.3318 -20.2533 -20.2533 -20.2058 -20.2058 -20.1699 -20.1699 -20.1466 -20.1466 -9.0745 -9.0745 -8.9276 -8.9276 -4.5418 -4.5418 -4.1215 -4.1215 -3.9576 -3.9576 -3.9166 -3.9166 -3.6142 -3.6142 -3.4713 -3.4713 -3.2632 -3.2632 -3.1163 -3.1163 -2.9533 -2.9533 -2.7249 -2.7249 -2.6987 -2.6987 -2.4837 -2.4837 -2.3759 -2.3759 -2.0842 -2.0842 -1.9865 -1.9865 -1.7613 -1.7613 -1.6016 -1.6016 -1.5190 -1.5190 -1.3980 -1.3980 -1.1836 -1.1836 -1.1077 -1.1077 -1.0393 -1.0393 -0.9273 -0.9273 -0.8430 -0.8430 -0.8267 -0.8267 -0.7328 -0.7328 -0.6771 -0.6771 -0.5370 -0.5370 1.9669 1.9669 2.0328 2.0328 2.1598 2.1598 2.2062 2.2062 2.2644 2.2644 2.3797 2.3797 2.4273 2.4273 2.4876 2.4876 2.5648 2.5648 3.0536 3.0536 3.1842 3.1842 3.4443 3.4443 3.8007 3.8007 4.1062 4.1062 4.4808 4.4808 8.5635 8.5635 9.7581 9.7581 10.8029 10.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9791 0.9791 0.1390 0.1390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.4308 ( 7558 PWs) bands (ev): -21.1361 -21.1361 -21.1067 -21.1067 -20.6238 -20.6238 -20.5649 -20.5649 -20.4073 -20.4073 -20.2975 -20.2975 -20.2332 -20.2332 -20.2164 -20.2164 -20.1696 -20.1696 -20.1435 -20.1435 -9.0751 -9.0751 -8.9278 -8.9278 -4.4747 -4.4747 -4.1291 -4.1291 -3.9830 -3.9830 -3.8382 -3.8382 -3.5469 -3.5469 -3.3832 -3.3832 -3.2789 -3.2789 -3.2075 -3.2075 -3.1113 -3.1113 -2.7234 -2.7234 -2.5938 -2.5938 -2.4328 -2.4328 -2.3925 -2.3925 -2.1300 -2.1300 -2.0294 -2.0294 -1.9207 -1.9207 -1.6993 -1.6993 -1.5674 -1.5674 -1.4714 -1.4714 -1.1724 -1.1724 -1.0684 -1.0684 -1.0134 -1.0134 -0.8770 -0.8770 -0.8230 -0.8230 -0.8117 -0.8117 -0.6919 -0.6919 -0.6517 -0.6517 -0.5597 -0.5597 2.0656 2.0656 2.1301 2.1301 2.2023 2.2023 2.2675 2.2675 2.3064 2.3064 2.3451 2.3451 2.3883 2.3883 2.4348 2.4348 2.5179 2.5179 3.2473 3.2473 3.3446 3.3446 3.4020 3.4020 3.6101 3.6101 4.1089 4.1089 4.2982 4.2982 8.9233 8.9233 9.5519 9.5519 10.0609 10.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8347 0.8347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3941-0.3034 ( 7565 PWs) bands (ev): -21.1227 -21.1227 -21.1049 -21.1049 -20.5763 -20.5763 -20.5730 -20.5730 -20.4301 -20.4301 -20.3039 -20.3039 -20.2360 -20.2360 -20.2072 -20.2072 -20.1879 -20.1879 -20.1631 -20.1631 -9.0893 -9.0893 -8.9037 -8.9037 -4.5049 -4.5049 -4.1769 -4.1769 -4.1659 -4.1659 -3.8572 -3.8572 -3.5291 -3.5291 -3.4394 -3.4394 -3.1263 -3.1263 -3.1093 -3.1093 -2.8941 -2.8941 -2.8393 -2.8393 -2.5630 -2.5630 -2.4953 -2.4953 -2.3136 -2.3136 -2.0448 -2.0448 -1.8474 -1.8474 -1.8319 -1.8319 -1.6481 -1.6481 -1.4129 -1.4129 -1.3577 -1.3577 -1.2216 -1.2216 -1.1504 -1.1504 -1.1088 -1.1088 -1.0353 -1.0353 -0.9967 -0.9967 -0.8230 -0.8230 -0.8140 -0.8140 -0.7212 -0.7212 -0.5305 -0.5305 2.0127 2.0127 2.0515 2.0515 2.2381 2.2381 2.2604 2.2604 2.3056 2.3056 2.3486 2.3486 2.3752 2.3752 2.4762 2.4762 2.5797 2.5797 3.1190 3.1190 3.2045 3.2045 3.3777 3.3777 3.4153 3.4153 4.3576 4.3576 4.3685 4.3685 9.4462 9.4462 10.1461 10.1461 10.1693 10.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3941-0.1001 ( 7539 PWs) bands (ev): -21.1250 -21.1250 -21.1036 -21.1036 -20.6273 -20.6273 -20.5509 -20.5509 -20.3483 -20.3483 -20.3459 -20.3459 -20.2456 -20.2456 -20.1947 -20.1947 -20.1893 -20.1893 -20.1732 -20.1732 -9.0882 -9.0882 -8.9035 -8.9035 -4.6210 -4.6210 -4.1859 -4.1859 -4.1559 -4.1559 -3.8495 -3.8495 -3.6712 -3.6712 -3.4741 -3.4741 -3.0803 -3.0803 -2.9243 -2.9243 -2.8814 -2.8814 -2.8104 -2.8104 -2.6312 -2.6312 -2.5916 -2.5916 -2.1957 -2.1957 -1.9480 -1.9480 -1.8518 -1.8518 -1.6651 -1.6651 -1.6221 -1.6221 -1.3956 -1.3956 -1.2388 -1.2388 -1.2198 -1.2198 -1.0996 -1.0996 -1.0760 -1.0760 -1.0632 -1.0632 -1.0086 -1.0086 -0.9374 -0.9374 -0.9084 -0.9084 -0.8079 -0.8079 -0.4627 -0.4627 1.8423 1.8423 1.9454 1.9454 2.1100 2.1100 2.2174 2.2174 2.3336 2.3336 2.3796 2.3796 2.4071 2.4071 2.5563 2.5563 2.6072 2.6072 2.9490 2.9490 3.0563 3.0563 3.4048 3.4048 3.5015 3.5015 4.3691 4.3691 4.6245 4.6245 9.1888 9.1888 10.3108 10.3108 10.3651 10.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2318 0.2318 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3941-0.7099 ( 7527 PWs) bands (ev): -21.1250 -21.1250 -21.1012 -21.1012 -20.6425 -20.6425 -20.5464 -20.5464 -20.3541 -20.3541 -20.3155 -20.3155 -20.2598 -20.2598 -20.1970 -20.1970 -20.1882 -20.1882 -20.1739 -20.1739 -9.0876 -9.0876 -8.9035 -8.9035 -4.6389 -4.6389 -4.1769 -4.1769 -4.1546 -4.1546 -3.8321 -3.8321 -3.7069 -3.7069 -3.4637 -3.4637 -3.0761 -3.0761 -2.9641 -2.9641 -2.8776 -2.8776 -2.8212 -2.8212 -2.6081 -2.6081 -2.5755 -2.5755 -2.1854 -2.1854 -1.9379 -1.9379 -1.8599 -1.8599 -1.6164 -1.6164 -1.5566 -1.5566 -1.4416 -1.4416 -1.2580 -1.2580 -1.2420 -1.2420 -1.1741 -1.1741 -1.0954 -1.0954 -1.0266 -1.0266 -0.9908 -0.9908 -0.9189 -0.9189 -0.8977 -0.8977 -0.7826 -0.7826 -0.4670 -0.4670 1.8225 1.8225 1.9288 1.9288 2.0878 2.0878 2.2094 2.2094 2.3278 2.3278 2.3882 2.3882 2.4180 2.4180 2.5535 2.5535 2.6142 2.6142 2.9248 2.9248 3.0429 3.0429 3.4041 3.4041 3.5186 3.5186 4.3767 4.3767 4.6603 4.6603 9.1949 9.1949 10.3548 10.3548 10.4402 10.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2693 0.2693 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3941-0.5066 ( 7545 PWs) bands (ev): -21.1230 -21.1230 -21.1023 -21.1023 -20.5984 -20.5984 -20.5728 -20.5728 -20.3997 -20.3997 -20.3098 -20.3098 -20.2400 -20.2400 -20.2050 -20.2050 -20.1893 -20.1893 -20.1647 -20.1647 -9.0886 -9.0886 -8.9038 -8.9038 -4.5234 -4.5234 -4.1657 -4.1657 -4.1644 -4.1644 -3.8419 -3.8419 -3.5403 -3.5403 -3.5198 -3.5198 -3.1228 -3.1228 -3.0441 -3.0441 -2.8906 -2.8906 -2.7910 -2.7910 -2.6374 -2.6374 -2.5132 -2.5132 -2.2884 -2.2884 -2.0261 -2.0261 -1.8213 -1.8213 -1.7877 -1.7877 -1.6331 -1.6331 -1.4532 -1.4532 -1.3718 -1.3718 -1.2081 -1.2081 -1.1843 -1.1843 -1.0779 -1.0779 -1.0631 -1.0631 -0.9663 -0.9663 -0.8254 -0.8254 -0.8142 -0.8142 -0.7413 -0.7413 -0.5158 -0.5158 1.9801 1.9801 2.0395 2.0395 2.2279 2.2279 2.2469 2.2469 2.3047 2.3047 2.3532 2.3532 2.3834 2.3834 2.5023 2.5023 2.5794 2.5794 3.0523 3.0523 3.1785 3.1785 3.3812 3.3812 3.4628 3.4628 4.3664 4.3664 4.4105 4.4105 9.4678 9.4678 10.1916 10.1916 10.1955 10.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9411 0.9411 0.0522 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4060-0.0000 ( 7550 PWs) bands (ev): -21.1315 -21.1315 -21.0953 -21.0953 -20.6166 -20.6166 -20.5262 -20.5262 -20.4335 -20.4335 -20.2994 -20.2994 -20.2441 -20.2441 -20.2188 -20.2188 -20.1701 -20.1701 -20.1693 -20.1693 -9.0758 -9.0758 -8.9184 -8.9184 -4.5307 -4.5307 -4.2706 -4.2706 -4.0848 -4.0848 -3.8251 -3.8251 -3.5457 -3.5457 -3.3186 -3.3186 -3.2383 -3.2383 -3.1320 -3.1320 -2.8187 -2.8187 -2.8112 -2.8112 -2.5784 -2.5784 -2.4897 -2.4897 -2.3526 -2.3526 -2.1716 -2.1716 -1.8215 -1.8215 -1.7491 -1.7491 -1.4972 -1.4972 -1.4922 -1.4922 -1.3894 -1.3894 -1.3652 -1.3652 -1.1809 -1.1809 -1.0360 -1.0360 -0.9738 -0.9738 -0.9372 -0.9372 -0.8786 -0.8786 -0.7875 -0.7875 -0.7014 -0.7014 -0.5573 -0.5573 1.9939 1.9939 2.0663 2.0663 2.1990 2.1990 2.2831 2.2831 2.3069 2.3069 2.3703 2.3703 2.3906 2.3906 2.4623 2.4623 2.5891 2.5891 3.0008 3.0008 3.2978 3.2978 3.3486 3.3486 3.4272 3.4272 4.2228 4.2228 4.5072 4.5072 9.1108 9.1108 10.4232 10.4232 10.4289 10.4289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4060 0.2033 ( 7546 PWs) bands (ev): -21.1308 -21.1308 -21.0947 -21.0947 -20.6071 -20.6071 -20.5778 -20.5778 -20.3646 -20.3646 -20.3312 -20.3312 -20.2386 -20.2386 -20.2065 -20.2065 -20.1842 -20.1842 -20.1687 -20.1687 -9.0751 -9.0751 -8.9181 -8.9181 -4.6072 -4.6072 -4.2667 -4.2667 -4.0694 -4.0694 -3.8070 -3.8070 -3.6279 -3.6279 -3.4764 -3.4764 -3.1503 -3.1503 -2.9211 -2.9211 -2.8120 -2.8120 -2.7903 -2.7903 -2.7008 -2.7008 -2.5748 -2.5748 -2.2458 -2.2458 -2.0132 -2.0132 -1.8226 -1.8226 -1.7240 -1.7240 -1.5478 -1.5478 -1.4892 -1.4892 -1.3275 -1.3275 -1.3133 -1.3133 -1.1102 -1.1102 -1.0638 -1.0638 -0.9754 -0.9754 -0.9525 -0.9525 -0.9312 -0.9312 -0.8647 -0.8647 -0.7733 -0.7733 -0.4769 -0.4769 1.8672 1.8672 2.0326 2.0326 2.1922 2.1922 2.2411 2.2411 2.3157 2.3157 2.3557 2.3557 2.3706 2.3706 2.5246 2.5246 2.6148 2.6148 2.9227 2.9227 3.1556 3.1556 3.3918 3.3918 3.4761 3.4761 4.3795 4.3795 4.5151 4.5151 9.2781 9.2781 10.2268 10.2268 10.3390 10.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7558 0.7558 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4060-0.4065 ( 7524 PWs) bands (ev): -21.1300 -21.1300 -21.0941 -21.0941 -20.6194 -20.6194 -20.5829 -20.5829 -20.3635 -20.3635 -20.3043 -20.3043 -20.2366 -20.2366 -20.2076 -20.2076 -20.1975 -20.1975 -20.1677 -20.1677 -9.0743 -9.0743 -8.9179 -8.9179 -4.6827 -4.6827 -4.2643 -4.2643 -4.0549 -4.0549 -3.7816 -3.7816 -3.7244 -3.7244 -3.4445 -3.4445 -3.1136 -3.1136 -2.9316 -2.9316 -2.8388 -2.8388 -2.7848 -2.7848 -2.6860 -2.6860 -2.5890 -2.5890 -2.1601 -2.1601 -1.9345 -1.9345 -1.8648 -1.8648 -1.6136 -1.6136 -1.5245 -1.5245 -1.5032 -1.5032 -1.3147 -1.3147 -1.2492 -1.2492 -1.1020 -1.1020 -1.0507 -1.0507 -1.0370 -1.0370 -0.9848 -0.9848 -0.9664 -0.9664 -0.9426 -0.9426 -0.7342 -0.7342 -0.4460 -0.4460 1.7784 1.7784 1.9770 1.9770 2.1083 2.1083 2.2107 2.2107 2.3431 2.3431 2.3591 2.3591 2.3984 2.3984 2.5363 2.5363 2.6403 2.6403 2.8813 2.8813 3.0556 3.0556 3.3958 3.3958 3.5076 3.5076 4.4702 4.4702 4.5729 4.5729 9.5159 9.5159 10.1083 10.1083 10.2464 10.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5674 0.5674 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4060-0.2033 ( 7546 PWs) bands (ev): -21.1308 -21.1308 -21.0947 -21.0947 -20.6071 -20.6071 -20.5778 -20.5778 -20.3646 -20.3646 -20.3312 -20.3312 -20.2386 -20.2386 -20.2065 -20.2065 -20.1842 -20.1842 -20.1687 -20.1687 -9.0751 -9.0751 -8.9181 -8.9181 -4.6072 -4.6072 -4.2667 -4.2667 -4.0694 -4.0694 -3.8070 -3.8070 -3.6279 -3.6279 -3.4764 -3.4764 -3.1503 -3.1503 -2.9211 -2.9211 -2.8120 -2.8120 -2.7903 -2.7903 -2.7008 -2.7008 -2.5748 -2.5748 -2.2458 -2.2458 -2.0132 -2.0132 -1.8226 -1.8226 -1.7240 -1.7240 -1.5478 -1.5478 -1.4892 -1.4892 -1.3275 -1.3275 -1.3133 -1.3133 -1.1102 -1.1102 -1.0638 -1.0638 -0.9754 -0.9754 -0.9525 -0.9525 -0.9312 -0.9312 -0.8647 -0.8647 -0.7733 -0.7733 -0.4769 -0.4769 1.8672 1.8672 2.0326 2.0326 2.1922 2.1922 2.2411 2.2411 2.3157 2.3157 2.3557 2.3557 2.3706 2.3706 2.5246 2.5246 2.6148 2.6148 2.9227 2.9227 3.1556 3.1556 3.3918 3.3918 3.4761 3.4761 4.3795 4.3795 4.5151 4.5151 9.2781 9.2781 10.2268 10.2268 10.3390 10.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7558 0.7558 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2060-0.0758 ( 7554 PWs) bands (ev): -21.1496 -21.1496 -21.0970 -21.0970 -20.6489 -20.6489 -20.5205 -20.5205 -20.4051 -20.4051 -20.3117 -20.3117 -20.2427 -20.2427 -20.2142 -20.2142 -20.1631 -20.1631 -20.1453 -20.1453 -9.0424 -9.0424 -8.9629 -8.9629 -4.5543 -4.5543 -4.2096 -4.2096 -3.9394 -3.9394 -3.8482 -3.8482 -3.5005 -3.5005 -3.4302 -3.4302 -3.2790 -3.2790 -3.1139 -3.1139 -3.0091 -3.0091 -2.7309 -2.7309 -2.6139 -2.6139 -2.4683 -2.4683 -2.4138 -2.4138 -2.3020 -2.3020 -1.8375 -1.8375 -1.7800 -1.7800 -1.7439 -1.7439 -1.5900 -1.5900 -1.3614 -1.3614 -1.2063 -1.2063 -1.0574 -1.0574 -0.9745 -0.9745 -0.9204 -0.9204 -0.8624 -0.8624 -0.7856 -0.7856 -0.7482 -0.7482 -0.6454 -0.6454 -0.5593 -0.5593 1.9834 1.9834 2.1023 2.1023 2.1665 2.1665 2.2330 2.2330 2.3175 2.3175 2.3728 2.3728 2.4075 2.4075 2.4503 2.4503 2.5629 2.5629 3.0701 3.0701 3.2635 3.2635 3.3692 3.3692 3.7563 3.7563 4.0358 4.0358 4.4782 4.4782 8.4139 8.4139 9.8619 9.8619 11.1286 11.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.1565 0.1565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2060 0.1274 ( 7563 PWs) bands (ev): -21.1490 -21.1490 -21.0947 -21.0947 -20.6510 -20.6510 -20.5416 -20.5416 -20.3769 -20.3769 -20.3163 -20.3163 -20.2433 -20.2433 -20.2161 -20.2161 -20.1638 -20.1638 -20.1456 -20.1456 -9.0419 -9.0419 -8.9628 -8.9628 -4.5609 -4.5609 -4.2025 -4.2025 -3.9502 -3.9502 -3.8235 -3.8235 -3.5457 -3.5457 -3.4233 -3.4233 -3.2836 -3.2836 -3.0742 -3.0742 -3.0103 -3.0103 -2.6872 -2.6872 -2.6722 -2.6722 -2.4901 -2.4901 -2.4185 -2.4185 -2.2895 -2.2895 -1.8228 -1.8228 -1.7422 -1.7422 -1.7258 -1.7258 -1.5776 -1.5776 -1.4306 -1.4306 -1.1984 -1.1984 -1.0710 -1.0710 -1.0437 -1.0437 -0.9064 -0.9064 -0.8283 -0.8283 -0.7808 -0.7808 -0.7331 -0.7331 -0.6424 -0.6424 -0.5435 -0.5435 1.9578 1.9578 2.1075 2.1075 2.1830 2.1830 2.2428 2.2428 2.3055 2.3055 2.3522 2.3522 2.4070 2.4070 2.4478 2.4478 2.5750 2.5750 3.0294 3.0294 3.2900 3.2900 3.3873 3.3873 3.7472 3.7472 4.0547 4.0547 4.4750 4.4750 8.4626 8.4626 9.8442 9.8442 11.1608 11.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9989 0.9989 0.0710 0.0710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2060-0.4824 ( 7562 PWs) bands (ev): -21.1443 -21.1443 -21.0963 -21.0963 -20.6329 -20.6329 -20.5878 -20.5878 -20.3618 -20.3618 -20.3073 -20.3073 -20.2400 -20.2400 -20.2103 -20.2103 -20.1711 -20.1711 -20.1461 -20.1461 -9.0415 -9.0415 -8.9622 -8.9622 -4.6244 -4.6244 -4.2044 -4.2044 -3.8979 -3.8979 -3.7788 -3.7788 -3.6636 -3.6636 -3.4126 -3.4126 -3.2674 -3.2674 -3.0280 -3.0280 -2.9910 -2.9910 -2.7827 -2.7827 -2.6481 -2.6481 -2.5665 -2.5665 -2.3289 -2.3289 -2.2126 -2.2126 -1.8584 -1.8584 -1.7358 -1.7358 -1.6279 -1.6279 -1.5006 -1.5006 -1.4588 -1.4588 -1.2097 -1.2097 -1.0899 -1.0899 -1.0338 -1.0338 -0.9239 -0.9239 -0.9071 -0.9071 -0.8187 -0.8187 -0.7217 -0.7217 -0.6517 -0.6517 -0.4843 -0.4843 1.8793 1.8793 2.1155 2.1155 2.1804 2.1804 2.2011 2.2011 2.2951 2.2951 2.3552 2.3552 2.4256 2.4256 2.4642 2.4642 2.5938 2.5938 2.9794 2.9794 3.1915 3.1915 3.4195 3.4195 3.7666 3.7666 4.2245 4.2245 4.3967 4.3967 8.8389 8.8389 9.6041 9.6041 10.2744 10.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9962 0.9962 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2060-0.2791 ( 7552 PWs) bands (ev): -21.1448 -21.1448 -21.0988 -21.0988 -20.6310 -20.6310 -20.5756 -20.5756 -20.3678 -20.3678 -20.3218 -20.3218 -20.2304 -20.2304 -20.2113 -20.2113 -20.1705 -20.1705 -20.1459 -20.1459 -9.0420 -9.0420 -8.9623 -8.9623 -4.6162 -4.6162 -4.2111 -4.2111 -3.8804 -3.8804 -3.8191 -3.8191 -3.6316 -3.6316 -3.4224 -3.4224 -3.2673 -3.2673 -3.0329 -3.0329 -3.0071 -3.0071 -2.7785 -2.7785 -2.6035 -2.6035 -2.5618 -2.5618 -2.3400 -2.3400 -2.2306 -2.2306 -1.8652 -1.8652 -1.7381 -1.7381 -1.6920 -1.6920 -1.4898 -1.4898 -1.3753 -1.3753 -1.2163 -1.2163 -1.0859 -1.0859 -1.0057 -1.0057 -0.9359 -0.9359 -0.8836 -0.8836 -0.8524 -0.8524 -0.7480 -0.7480 -0.6549 -0.6549 -0.4921 -0.4921 1.8919 1.8919 2.1159 2.1159 2.1880 2.1880 2.2074 2.2074 2.2979 2.2979 2.3453 2.3453 2.4107 2.4107 2.4681 2.4681 2.5906 2.5906 2.9970 2.9970 3.2210 3.2210 3.4015 3.4015 3.7586 3.7586 4.1932 4.1932 4.4096 4.4096 8.7508 8.7508 9.6223 9.6223 10.4108 10.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9949 0.9949 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.5400 ev ! total energy = -642.66637520 Ry Harris-Foulkes estimate = -642.66637520 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -327.21863343 Ry hartree contribution = 226.33750603 Ry xc contribution = -186.88889051 Ry ewald contribution = -354.89546320 Ry smearing contrib. (-TS) = -0.00089410 Ry convergence has been achieved in 32 iterations Writing output data file Fe3H4xOF4x2.save init_run : 6.52s CPU 6.72s WALL ( 1 calls) electrons : 473.20s CPU 479.28s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.11s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 394.50s CPU 399.76s WALL ( 32 calls) sum_band : 75.10s CPU 75.84s WALL ( 32 calls) v_of_rho : 0.25s CPU 0.24s WALL ( 33 calls) v_h : 0.01s CPU 0.02s WALL ( 33 calls) v_xc : 0.24s CPU 0.22s WALL ( 33 calls) newd : 3.08s CPU 3.12s WALL ( 33 calls) mix_rho : 0.20s CPU 0.22s WALL ( 32 calls) Called by c_bands: init_us_2 : 1.61s CPU 1.62s WALL ( 3315 calls) cegterg : 376.84s CPU 380.62s WALL ( 1632 calls) Called by sum_band: sum_band:bec : 7.95s CPU 8.16s WALL ( 1632 calls) addusdens : 2.50s CPU 2.50s WALL ( 32 calls) Called by *egterg: h_psi : 250.37s CPU 253.35s WALL ( 4306 calls) s_psi : 21.60s CPU 21.37s WALL ( 4306 calls) g_psi : 0.54s CPU 0.56s WALL ( 2623 calls) cdiaghg : 57.62s CPU 58.45s WALL ( 4255 calls) cegterg:over : 15.32s CPU 15.25s WALL ( 2623 calls) cegterg:upda : 10.42s CPU 10.58s WALL ( 2623 calls) cegterg:last : 6.95s CPU 6.96s WALL ( 1632 calls) cdiaghg:chol : 3.36s CPU 3.50s WALL ( 4255 calls) cdiaghg:inve : 2.43s CPU 2.60s WALL ( 4255 calls) cdiaghg:para : 4.29s CPU 4.37s WALL ( 8510 calls) Called by h_psi: h_psi:vloc : 201.14s CPU 203.89s WALL ( 4306 calls) h_psi:vnl : 47.64s CPU 47.93s WALL ( 4306 calls) add_vuspsi : 23.20s CPU 23.25s WALL ( 4306 calls) General routines calbec : 35.92s CPU 36.10s WALL ( 5938 calls) fft : 0.45s CPU 0.47s WALL ( 1007 calls) ffts : 0.08s CPU 0.06s WALL ( 260 calls) fftw : 229.96s CPU 233.03s WALL ( 1997148 calls) interpolate : 0.22s CPU 0.19s WALL ( 260 calls) Parallel routines fft_scatter : 82.50s CPU 84.44s WALL ( 1998415 calls) PWSCF : 8m 8.54s CPU 8m17.86s WALL This run was terminated on: 18:12:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=