Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:39 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 20 6 2835 849 128 Max 46 21 7 2846 877 138 Sum 3309 1501 433 204589 62167 9625 bravais-lattice index = 14 lattice parameter (alat) = 11.1018 a.u. unit-cell volume = 1428.1980 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.101846 celldm(2)= 1.000000 celldm(3)= 1.286485 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.584587 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.584587 0.811331 0.000000 ) a(3) = ( 0.000000 0.000000 1.286485 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.720528 -0.000000 ) b(2) = ( 0.000000 1.232543 -0.000000 ) b(3) = ( 0.000000 0.000000 0.777312 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 2 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2591039), wk = 0.0266667 k( 3) = ( 0.0000000 0.2465085 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2465085 0.2591039), wk = 0.0266667 k( 5) = ( 0.0000000 0.4930170 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4930170 0.2591039), wk = 0.0266667 k( 7) = ( 0.2000000 0.1441057 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.1441057 0.2591039), wk = 0.0266667 k( 9) = ( 0.2000000 0.3906142 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.3906142 0.2591039), wk = 0.0266667 k( 11) = ( 0.2000000 0.6371227 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.6371227 0.2591039), wk = 0.0266667 k( 13) = ( 0.2000000 -0.3489113 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3489113 0.2591039), wk = 0.0266667 k( 15) = ( 0.2000000 -0.1024028 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1024028 0.2591039), wk = 0.0266667 k( 17) = ( 0.4000000 0.2882114 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.2882114 0.2591039), wk = 0.0266667 k( 19) = ( 0.4000000 0.5347199 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.5347199 0.2591039), wk = 0.0266667 k( 21) = ( 0.4000000 0.7812284 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.7812284 0.2591039), wk = 0.0266667 k( 23) = ( 0.4000000 -0.2048057 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.2048057 0.2591039), wk = 0.0266667 k( 25) = ( 0.4000000 0.0417029 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.0417029 0.2591039), wk = 0.0266667 k( 27) = ( 0.0000000 -0.2465085 0.2591039), wk = 0.0266667 k( 28) = ( 0.0000000 -0.4930170 0.2591039), wk = 0.0266667 k( 29) = ( -0.2000000 -0.1441057 0.2591039), wk = 0.0266667 k( 30) = ( -0.2000000 -0.3906142 0.2591039), wk = 0.0266667 k( 31) = ( -0.2000000 -0.6371227 0.2591039), wk = 0.0266667 k( 32) = ( -0.2000000 0.3489113 0.2591039), wk = 0.0266667 k( 33) = ( -0.2000000 0.1024028 0.2591039), wk = 0.0266667 k( 34) = ( -0.4000000 -0.2882114 0.2591039), wk = 0.0266667 k( 35) = ( -0.4000000 -0.5347199 0.2591039), wk = 0.0266667 k( 36) = ( -0.4000000 -0.7812284 0.2591039), wk = 0.0266667 k( 37) = ( -0.4000000 0.2048057 0.2591039), wk = 0.0266667 k( 38) = ( -0.4000000 -0.0417029 0.2591039), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 27) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0266667 k( 28) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0266667 k( 29) = ( -0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 30) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 31) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( -0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 33) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 34) = ( -0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 35) = ( -0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 36) = ( -0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 37) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 38) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0266667 Dense grid: 204589 G-vectors FFT dimensions: ( 75, 75, 96) Smooth grid: 62167 G-vectors FFT dimensions: ( 50, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 228, 100) NL pseudopotentials 0.41 Mb ( 114, 236) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2842) G-vector shells 0.01 Mb ( 1399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 228, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.72 Mb ( 236, 2, 100) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.99964, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 67.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 22.6 secs total energy = -458.83036277 Ry Harris-Foulkes estimate = -460.18883815 Ry estimated scf accuracy < 1.87667535 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 3.9 total cpu time spent up to now is 41.3 secs total energy = -459.07690154 Ry Harris-Foulkes estimate = -459.86338618 Ry estimated scf accuracy < 1.41836437 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.3 total cpu time spent up to now is 54.4 secs total energy = -459.41961627 Ry Harris-Foulkes estimate = -459.61343541 Ry estimated scf accuracy < 0.50437511 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-04, avg # of iterations = 3.0 total cpu time spent up to now is 66.9 secs total energy = -459.50751967 Ry Harris-Foulkes estimate = -459.51386108 Ry estimated scf accuracy < 0.01287426 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 4.6 total cpu time spent up to now is 89.1 secs total energy = -459.51788670 Ry Harris-Foulkes estimate = -459.52030607 Ry estimated scf accuracy < 0.00482008 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 2.7 total cpu time spent up to now is 101.5 secs total energy = -459.51851386 Ry Harris-Foulkes estimate = -459.51875793 Ry estimated scf accuracy < 0.00048160 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-07, avg # of iterations = 4.2 total cpu time spent up to now is 122.5 secs total energy = -459.51881100 Ry Harris-Foulkes estimate = -459.51888050 Ry estimated scf accuracy < 0.00014800 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.1 total cpu time spent up to now is 133.7 secs total energy = -459.51882719 Ry Harris-Foulkes estimate = -459.51883124 Ry estimated scf accuracy < 0.00000878 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 4.0 total cpu time spent up to now is 154.8 secs total energy = -459.51883558 Ry Harris-Foulkes estimate = -459.51883670 Ry estimated scf accuracy < 0.00000391 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 166.8 secs total energy = -459.51883548 Ry Harris-Foulkes estimate = -459.51883608 Ry estimated scf accuracy < 0.00000144 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.7 total cpu time spent up to now is 179.7 secs total energy = -459.51883570 Ry Harris-Foulkes estimate = -459.51883573 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 200.8 secs total energy = -459.51883576 Ry Harris-Foulkes estimate = -459.51883577 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 3.5 total cpu time spent up to now is 214.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7777 PWs) bands (ev): -19.8059 -19.8059 -19.7235 -19.7235 -19.6814 -19.6814 -19.6249 -19.6249 -14.1338 -14.1338 -14.0543 -14.0543 -13.9751 -13.9751 -13.9150 -13.9150 -6.3347 -6.3347 -6.2386 -6.2386 -4.9358 -4.9358 -4.7539 -4.7539 -4.6289 -4.6289 -4.3743 -4.3743 -4.0861 -4.0861 -3.9051 -3.9051 -3.8066 -3.8066 -3.6007 -3.6007 -3.2602 -3.2602 -3.1220 -3.1220 -2.9835 -2.9835 -2.9310 -2.9310 -2.8543 -2.8543 -2.5981 -2.5981 -2.4974 -2.4974 -2.2925 -2.2925 -1.9315 -1.9315 -1.8376 -1.8376 -1.6584 -1.6584 -1.5848 -1.5848 -1.5546 -1.5546 -1.5015 -1.5015 -0.2687 -0.2687 -0.0741 -0.0741 1.3306 1.3306 2.0131 2.0131 2.0293 2.0293 2.1766 2.1766 2.1829 2.1829 2.3007 2.3007 2.5907 2.5907 2.6502 2.6502 6.6160 6.6160 7.4628 7.4628 7.6792 7.6792 7.8890 7.8890 8.0845 8.0845 8.3976 8.3976 8.9710 8.9710 9.2037 9.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2591 ( 7751 PWs) bands (ev): -19.7911 -19.7911 -19.7542 -19.7542 -19.6572 -19.6572 -19.6332 -19.6332 -14.1186 -14.1186 -14.0815 -14.0815 -13.9529 -13.9529 -13.9254 -13.9254 -6.3096 -6.3096 -6.2613 -6.2613 -4.9038 -4.9038 -4.8167 -4.8167 -4.5797 -4.5797 -4.4586 -4.4586 -4.0233 -4.0233 -3.9086 -3.9086 -3.7665 -3.7665 -3.6533 -3.6533 -3.2311 -3.2311 -3.1205 -3.1205 -3.0069 -3.0069 -2.9029 -2.9029 -2.7670 -2.7670 -2.6175 -2.6175 -2.5277 -2.5277 -2.3759 -2.3759 -1.8942 -1.8942 -1.8496 -1.8496 -1.6656 -1.6656 -1.6281 -1.6281 -1.5256 -1.5256 -1.5000 -1.5000 -0.1975 -0.1975 -0.0965 -0.0965 1.4473 1.4473 1.7392 1.7392 2.0958 2.0958 2.2146 2.2146 2.2442 2.2442 2.4063 2.4063 2.4442 2.4442 2.5886 2.5886 6.9127 6.9127 7.3915 7.3915 7.6349 7.6349 7.8041 7.8041 7.9609 7.9609 8.0912 8.0912 9.3272 9.3272 9.3503 9.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2465-0.0000 ( 7774 PWs) bands (ev): -19.7889 -19.7889 -19.7185 -19.7185 -19.6860 -19.6860 -19.6410 -19.6410 -14.1146 -14.1146 -14.0482 -14.0482 -13.9842 -13.9842 -13.9379 -13.9379 -6.3149 -6.3149 -6.2377 -6.2377 -4.9571 -4.9571 -4.6942 -4.6942 -4.6429 -4.6429 -4.3701 -4.3701 -3.9684 -3.9684 -3.9090 -3.9090 -3.8495 -3.8495 -3.6185 -3.6185 -3.3797 -3.3797 -3.1205 -3.1205 -3.0341 -3.0341 -2.8651 -2.8651 -2.7005 -2.7005 -2.6079 -2.6079 -2.4896 -2.4896 -2.4661 -2.4661 -1.9912 -1.9912 -1.8671 -1.8671 -1.6469 -1.6469 -1.6135 -1.6135 -1.5364 -1.5364 -1.4666 -1.4666 -0.3845 -0.3845 -0.1102 -0.1102 1.6030 1.6030 1.9143 1.9143 1.9785 1.9785 2.2323 2.2323 2.2648 2.2648 2.4170 2.4170 2.5532 2.5532 2.6523 2.6523 6.7923 6.7923 7.3605 7.3605 7.4724 7.4724 7.9172 7.9172 8.0332 8.0332 8.3654 8.3654 8.9724 8.9724 9.0829 9.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2465 0.2591 ( 7764 PWs) bands (ev): -19.7762 -19.7762 -19.7448 -19.7448 -19.6661 -19.6661 -19.6474 -19.6474 -14.1018 -14.1018 -14.0707 -14.0707 -13.9668 -13.9668 -13.9457 -13.9457 -6.2957 -6.2957 -6.2567 -6.2567 -4.9061 -4.9061 -4.7731 -4.7731 -4.5910 -4.5910 -4.4502 -4.4502 -3.9746 -3.9746 -3.9017 -3.9017 -3.7586 -3.7586 -3.6475 -3.6475 -3.2956 -3.2956 -3.1413 -3.1413 -3.0337 -3.0337 -2.9084 -2.9084 -2.7597 -2.7597 -2.6659 -2.6659 -2.4793 -2.4793 -2.3971 -2.3971 -1.9615 -1.9615 -1.8859 -1.8859 -1.6639 -1.6639 -1.6250 -1.6250 -1.5193 -1.5193 -1.4646 -1.4646 -0.2963 -0.2963 -0.1555 -0.1555 1.6578 1.6578 1.8085 1.8085 1.9559 1.9559 2.0758 2.0758 2.3838 2.3838 2.4730 2.4730 2.5718 2.5718 2.6257 2.6257 6.8976 6.8976 7.1970 7.1970 7.5843 7.5843 7.8358 7.8358 8.0505 8.0505 8.1977 8.1977 8.9767 8.9767 9.2475 9.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4930-0.0000 ( 7782 PWs) bands (ev): -19.7457 -19.7457 -19.7050 -19.7050 -19.7024 -19.7024 -19.6794 -19.6794 -14.0629 -14.0629 -14.0307 -14.0307 -14.0064 -14.0064 -13.9956 -13.9956 -6.2747 -6.2747 -6.2455 -6.2455 -4.9104 -4.9104 -4.7998 -4.7998 -4.4979 -4.4979 -4.3936 -4.3936 -3.9466 -3.9466 -3.9171 -3.9171 -3.7365 -3.7365 -3.6440 -3.6440 -3.3802 -3.3802 -3.1903 -3.1903 -3.0659 -3.0659 -2.8772 -2.8772 -2.7633 -2.7633 -2.7046 -2.7046 -2.4920 -2.4920 -2.4418 -2.4418 -2.0073 -2.0073 -1.9296 -1.9296 -1.6358 -1.6358 -1.5921 -1.5921 -1.5428 -1.5428 -1.4802 -1.4802 -0.4168 -0.4168 -0.2555 -0.2555 1.7148 1.7148 1.8326 1.8326 2.1601 2.1601 2.2194 2.2194 2.3725 2.3725 2.5418 2.5418 2.6033 2.6033 2.7116 2.7116 6.9658 6.9658 7.0586 7.0586 7.5172 7.5172 7.8018 7.8018 8.0057 8.0057 8.2681 8.2681 8.7662 8.7662 8.8466 8.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4930 0.2591 ( 7772 PWs) bands (ev): -19.7386 -19.7386 -19.7216 -19.7216 -19.6902 -19.6902 -19.6821 -19.6821 -14.0564 -14.0564 -14.0411 -14.0411 -14.0015 -14.0015 -13.9969 -13.9969 -6.2701 -6.2701 -6.2538 -6.2538 -4.8462 -4.8462 -4.7626 -4.7626 -4.5715 -4.5715 -4.4856 -4.4856 -3.9189 -3.9189 -3.8684 -3.8684 -3.6913 -3.6913 -3.6277 -3.6277 -3.3889 -3.3889 -3.2806 -3.2806 -3.0511 -3.0511 -2.9431 -2.9431 -2.7421 -2.7421 -2.5898 -2.5898 -2.5586 -2.5586 -2.4484 -2.4484 -1.9944 -1.9944 -1.9337 -1.9337 -1.6226 -1.6226 -1.5831 -1.5831 -1.5363 -1.5363 -1.4963 -1.4963 -0.3560 -0.3560 -0.2725 -0.2725 1.6301 1.6301 1.6925 1.6925 2.1681 2.1681 2.2749 2.2749 2.3927 2.3927 2.5020 2.5020 2.7143 2.7143 2.7482 2.7482 6.7879 6.7879 6.9323 6.9323 7.7156 7.7156 7.8684 7.8684 7.9936 7.9936 8.1546 8.1546 8.8072 8.8072 8.9220 8.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1441-0.0000 ( 7774 PWs) bands (ev): -19.7889 -19.7889 -19.7185 -19.7185 -19.6860 -19.6860 -19.6410 -19.6410 -14.1146 -14.1146 -14.0482 -14.0482 -13.9842 -13.9842 -13.9379 -13.9379 -6.3149 -6.3149 -6.2377 -6.2377 -4.9571 -4.9571 -4.6942 -4.6942 -4.6429 -4.6429 -4.3701 -4.3701 -3.9684 -3.9684 -3.9090 -3.9090 -3.8495 -3.8495 -3.6185 -3.6185 -3.3797 -3.3797 -3.1205 -3.1205 -3.0341 -3.0341 -2.8651 -2.8651 -2.7005 -2.7005 -2.6079 -2.6079 -2.4896 -2.4896 -2.4661 -2.4661 -1.9912 -1.9912 -1.8671 -1.8671 -1.6469 -1.6469 -1.6135 -1.6135 -1.5364 -1.5364 -1.4666 -1.4666 -0.3845 -0.3845 -0.1102 -0.1102 1.6030 1.6030 1.9143 1.9143 1.9785 1.9785 2.2323 2.2323 2.2648 2.2648 2.4170 2.4170 2.5532 2.5532 2.6523 2.6523 6.7923 6.7923 7.3605 7.3605 7.4724 7.4724 7.9172 7.9172 8.0332 8.0332 8.3654 8.3654 8.9724 8.9724 9.0829 9.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1441 0.2591 ( 7764 PWs) bands (ev): -19.7762 -19.7762 -19.7448 -19.7448 -19.6661 -19.6661 -19.6474 -19.6474 -14.1018 -14.1018 -14.0707 -14.0707 -13.9668 -13.9668 -13.9457 -13.9457 -6.2957 -6.2957 -6.2567 -6.2567 -4.9061 -4.9061 -4.7731 -4.7731 -4.5910 -4.5910 -4.4502 -4.4502 -3.9746 -3.9746 -3.9017 -3.9017 -3.7586 -3.7586 -3.6475 -3.6475 -3.2956 -3.2956 -3.1413 -3.1413 -3.0337 -3.0337 -2.9084 -2.9084 -2.7597 -2.7597 -2.6659 -2.6659 -2.4793 -2.4793 -2.3971 -2.3971 -1.9615 -1.9615 -1.8859 -1.8859 -1.6639 -1.6639 -1.6250 -1.6250 -1.5193 -1.5193 -1.4646 -1.4646 -0.2963 -0.2963 -0.1555 -0.1555 1.6578 1.6578 1.8085 1.8085 1.9559 1.9559 2.0758 2.0758 2.3838 2.3838 2.4730 2.4730 2.5718 2.5718 2.6257 2.6257 6.8976 6.8976 7.1970 7.1970 7.5842 7.5842 7.8358 7.8358 8.0505 8.0505 8.1977 8.1977 8.9767 8.9767 9.2476 9.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3906-0.0000 ( 7791 PWs) bands (ev): -19.7514 -19.7514 -19.7025 -19.7025 -19.7008 -19.7008 -19.6783 -19.6783 -14.0700 -14.0700 -14.0454 -14.0454 -13.9899 -13.9899 -13.9869 -13.9869 -6.3099 -6.3099 -6.2484 -6.2484 -4.8016 -4.8016 -4.6683 -4.6683 -4.6128 -4.6128 -4.5074 -4.5074 -3.9736 -3.9736 -3.9115 -3.9115 -3.7947 -3.7947 -3.6189 -3.6189 -3.4417 -3.4417 -3.0954 -3.0954 -3.0722 -3.0722 -2.8974 -2.8974 -2.7304 -2.7304 -2.6262 -2.6262 -2.5047 -2.5047 -2.4475 -2.4475 -2.0785 -2.0785 -1.8865 -1.8865 -1.6622 -1.6622 -1.5607 -1.5607 -1.4870 -1.4870 -1.4588 -1.4588 -0.5324 -0.5324 -0.1641 -0.1641 1.7656 1.7656 2.0242 2.0242 2.0707 2.0707 2.1345 2.1345 2.4178 2.4178 2.4402 2.4402 2.4975 2.4975 2.6895 2.6895 6.9234 6.9234 7.0249 7.0249 7.2085 7.2085 8.0721 8.0721 8.1389 8.1389 8.2959 8.2959 8.9836 8.9836 9.0702 9.0702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3906 0.2591 ( 7771 PWs) bands (ev): -19.7430 -19.7430 -19.7228 -19.7228 -19.6871 -19.6871 -19.6801 -19.6801 -14.0639 -14.0639 -14.0516 -14.0516 -13.9892 -13.9892 -13.9877 -13.9877 -6.2937 -6.2937 -6.2620 -6.2620 -4.7841 -4.7841 -4.7223 -4.7223 -4.5862 -4.5862 -4.5321 -4.5321 -3.9337 -3.9337 -3.8550 -3.8550 -3.7953 -3.7953 -3.6646 -3.6646 -3.3737 -3.3737 -3.1982 -3.1982 -3.0667 -3.0667 -2.9573 -2.9573 -2.7077 -2.7077 -2.5955 -2.5955 -2.4900 -2.4900 -2.4523 -2.4523 -2.0258 -2.0258 -1.9134 -1.9134 -1.6539 -1.6539 -1.6009 -1.6009 -1.4911 -1.4911 -1.4511 -1.4511 -0.4319 -0.4319 -0.2481 -0.2481 1.8180 1.8180 1.9690 1.9690 2.0617 2.0617 2.0883 2.0883 2.4199 2.4199 2.4536 2.4536 2.5556 2.5556 2.6491 2.6491 6.7439 6.7439 6.9016 6.9016 7.6008 7.6008 7.9604 7.9604 8.1476 8.1476 8.2599 8.2599 8.9165 8.9165 9.0825 9.0825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6371-0.0000 ( 7786 PWs) bands (ev): -19.7320 -19.7320 -19.7163 -19.7163 -19.7028 -19.7028 -19.6805 -19.6805 -14.0514 -14.0514 -14.0332 -14.0332 -14.0094 -14.0094 -14.0066 -14.0066 -6.2751 -6.2751 -6.2538 -6.2538 -4.7854 -4.7854 -4.7471 -4.7471 -4.5018 -4.5018 -4.4783 -4.4783 -3.9528 -3.9528 -3.8767 -3.8767 -3.7134 -3.7134 -3.6016 -3.6016 -3.4321 -3.4321 -3.2545 -3.2545 -3.0948 -3.0948 -2.8818 -2.8818 -2.7741 -2.7741 -2.6863 -2.6863 -2.5342 -2.5342 -2.4688 -2.4688 -2.0945 -2.0945 -1.9232 -1.9232 -1.6557 -1.6557 -1.5536 -1.5536 -1.5281 -1.5281 -1.4526 -1.4526 -0.4938 -0.4938 -0.2922 -0.2922 1.7673 1.7673 1.9812 1.9812 2.1938 2.1938 2.2589 2.2589 2.3949 2.3949 2.5143 2.5143 2.6169 2.6169 2.7392 2.7392 6.8166 6.8166 7.0003 7.0003 7.4267 7.4267 7.9055 7.9055 8.1255 8.1255 8.2933 8.2933 8.7307 8.7307 8.7618 8.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6371 0.2591 ( 7789 PWs) bands (ev): -19.7288 -19.7288 -19.7216 -19.7216 -19.6959 -19.6959 -19.6853 -19.6853 -14.0476 -14.0476 -14.0387 -14.0387 -14.0081 -14.0081 -14.0065 -14.0065 -6.2707 -6.2707 -6.2576 -6.2576 -4.7638 -4.7638 -4.6829 -4.6829 -4.6019 -4.6019 -4.5101 -4.5101 -3.8734 -3.8734 -3.8418 -3.8418 -3.7126 -3.7126 -3.6281 -3.6281 -3.4239 -3.4239 -3.3183 -3.3183 -3.0807 -3.0807 -2.9634 -2.9634 -2.7587 -2.7587 -2.6255 -2.6255 -2.5482 -2.5482 -2.4610 -2.4610 -2.0457 -2.0457 -1.9509 -1.9509 -1.6204 -1.6204 -1.5613 -1.5613 -1.5324 -1.5324 -1.4912 -1.4912 -0.4324 -0.4324 -0.3317 -0.3317 1.7466 1.7466 1.8668 1.8668 2.2304 2.2304 2.2635 2.2635 2.4267 2.4267 2.5568 2.5568 2.6326 2.6326 2.7325 2.7325 6.6798 6.6798 6.8280 6.8280 7.7290 7.7290 7.9215 7.9215 8.0409 8.0409 8.1160 8.1160 8.8230 8.8230 8.9148 8.9148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3489 0.0000 ( 7770 PWs) bands (ev): -19.7758 -19.7758 -19.7286 -19.7286 -19.6776 -19.6776 -19.6503 -19.6503 -14.1046 -14.1046 -14.0263 -14.0263 -14.0137 -14.0137 -13.9537 -13.9537 -6.2652 -6.2652 -6.2379 -6.2379 -4.9700 -4.9700 -4.7621 -4.7621 -4.4837 -4.4837 -4.3162 -4.3162 -3.8884 -3.8884 -3.8655 -3.8655 -3.7728 -3.7728 -3.6162 -3.6162 -3.3869 -3.3869 -3.1936 -3.1936 -3.1569 -3.1569 -2.9092 -2.9092 -2.7408 -2.7408 -2.6642 -2.6642 -2.5890 -2.5890 -2.4578 -2.4578 -2.0209 -2.0209 -1.9632 -1.9632 -1.7273 -1.7273 -1.5844 -1.5844 -1.5642 -1.5642 -1.4018 -1.4018 -0.3791 -0.3791 -0.2923 -0.2923 1.8144 1.8144 1.9152 1.9152 2.0398 2.0398 2.2618 2.2618 2.3909 2.3909 2.5662 2.5662 2.6229 2.6229 2.6733 2.6733 7.0266 7.0266 7.2067 7.2067 7.5674 7.5674 7.7621 7.7621 7.8340 7.8340 8.4230 8.4230 8.5774 8.5774 8.9037 8.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3489 0.2591 ( 7768 PWs) bands (ev): -19.7663 -19.7663 -19.7437 -19.7437 -19.6674 -19.6674 -19.6548 -19.6548 -14.0929 -14.0929 -14.0613 -14.0613 -13.9834 -13.9834 -13.9610 -13.9610 -6.2605 -6.2605 -6.2463 -6.2463 -4.8915 -4.8915 -4.7586 -4.7586 -4.5364 -4.5364 -4.4217 -4.4217 -3.8728 -3.8728 -3.8352 -3.8352 -3.7057 -3.7057 -3.6264 -3.6264 -3.3443 -3.3443 -3.2437 -3.2437 -3.0973 -3.0973 -2.9594 -2.9594 -2.8184 -2.8184 -2.7250 -2.7250 -2.5217 -2.5217 -2.4336 -2.4336 -2.0101 -2.0101 -1.9691 -1.9691 -1.6578 -1.6578 -1.5818 -1.5818 -1.5531 -1.5531 -1.4677 -1.4677 -0.3447 -0.3447 -0.2897 -0.2897 1.7542 1.7542 1.8705 1.8705 2.0375 2.0375 2.0686 2.0686 2.5406 2.5406 2.6014 2.6014 2.6743 2.6743 2.7175 2.7175 6.9232 6.9232 7.1017 7.1017 7.6210 7.6210 7.8189 7.8189 7.8627 7.8627 8.0927 8.0927 8.7490 8.7490 8.9772 8.9772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1024-0.0000 ( 7753 PWs) bands (ev): -19.7982 -19.7982 -19.7291 -19.7291 -19.6763 -19.6763 -19.6305 -19.6305 -14.1280 -14.1280 -14.0413 -14.0413 -13.9940 -13.9940 -13.9254 -13.9254 -6.2905 -6.2905 -6.2265 -6.2265 -5.0440 -5.0440 -4.7555 -4.7555 -4.5530 -4.5530 -4.2601 -4.2601 -4.0120 -4.0120 -3.8716 -3.8716 -3.7566 -3.7566 -3.6246 -3.6246 -3.2562 -3.2562 -3.2217 -3.2217 -3.0598 -3.0598 -2.9650 -2.9650 -2.7665 -2.7665 -2.6882 -2.6882 -2.5324 -2.5324 -2.2976 -2.2976 -1.9840 -1.9840 -1.9129 -1.9129 -1.7456 -1.7456 -1.6068 -1.6068 -1.5767 -1.5767 -1.4181 -1.4181 -0.3247 -0.3247 -0.1880 -0.1880 1.6545 1.6545 1.9428 1.9428 1.9717 1.9717 2.2324 2.2324 2.3800 2.3800 2.4217 2.4217 2.5768 2.5768 2.6029 2.6029 6.8669 6.8669 7.5532 7.5532 7.6365 7.6365 7.6610 7.6610 8.0023 8.0023 8.4499 8.4499 8.6912 8.6912 9.1016 9.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1024 0.2591 ( 7757 PWs) bands (ev): -19.7851 -19.7851 -19.7532 -19.7532 -19.6580 -19.6580 -19.6377 -19.6377 -14.1132 -14.1132 -14.0750 -14.0750 -13.9650 -13.9650 -13.9357 -13.9357 -6.2764 -6.2764 -6.2445 -6.2445 -4.9642 -4.9642 -4.8002 -4.8002 -4.5480 -4.5480 -4.3870 -4.3870 -3.9600 -3.9600 -3.8584 -3.8584 -3.7176 -3.7176 -3.6474 -3.6474 -3.2432 -3.2432 -3.1975 -3.1975 -3.0576 -3.0576 -2.9733 -2.9733 -2.7643 -2.7643 -2.6654 -2.6654 -2.5375 -2.5375 -2.3742 -2.3742 -1.9601 -1.9601 -1.9269 -1.9269 -1.6949 -1.6949 -1.6236 -1.6236 -1.5492 -1.5492 -1.4699 -1.4699 -0.2630 -0.2630 -0.1844 -0.1844 1.7204 1.7204 1.8641 1.8641 1.8910 1.8910 2.0015 2.0015 2.4673 2.4673 2.5493 2.5493 2.5789 2.5789 2.6482 2.6482 7.0227 7.0227 7.3882 7.3882 7.6631 7.6631 7.7261 7.7261 7.8456 7.8456 8.0448 8.0448 8.9163 8.9163 9.2184 9.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2882-0.0000 ( 7782 PWs) bands (ev): -19.7457 -19.7457 -19.7050 -19.7050 -19.7024 -19.7024 -19.6794 -19.6794 -14.0629 -14.0629 -14.0307 -14.0307 -14.0064 -14.0064 -13.9956 -13.9956 -6.2747 -6.2747 -6.2455 -6.2455 -4.9104 -4.9104 -4.7998 -4.7998 -4.4979 -4.4979 -4.3936 -4.3936 -3.9466 -3.9466 -3.9171 -3.9171 -3.7365 -3.7365 -3.6440 -3.6440 -3.3802 -3.3802 -3.1903 -3.1903 -3.0659 -3.0659 -2.8772 -2.8772 -2.7633 -2.7633 -2.7046 -2.7046 -2.4920 -2.4920 -2.4418 -2.4418 -2.0073 -2.0073 -1.9296 -1.9296 -1.6358 -1.6358 -1.5921 -1.5921 -1.5428 -1.5428 -1.4802 -1.4802 -0.4168 -0.4168 -0.2555 -0.2555 1.7148 1.7148 1.8326 1.8326 2.1601 2.1601 2.2194 2.2194 2.3725 2.3725 2.5418 2.5418 2.6033 2.6033 2.7116 2.7116 6.9658 6.9658 7.0586 7.0586 7.5172 7.5172 7.8018 7.8018 8.0057 8.0057 8.2681 8.2681 8.7662 8.7662 8.8466 8.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2882 0.2591 ( 7772 PWs) bands (ev): -19.7386 -19.7386 -19.7216 -19.7216 -19.6902 -19.6902 -19.6821 -19.6821 -14.0564 -14.0564 -14.0411 -14.0411 -14.0015 -14.0015 -13.9968 -13.9968 -6.2701 -6.2701 -6.2538 -6.2538 -4.8462 -4.8462 -4.7626 -4.7626 -4.5715 -4.5715 -4.4856 -4.4856 -3.9189 -3.9189 -3.8684 -3.8684 -3.6913 -3.6913 -3.6277 -3.6277 -3.3889 -3.3889 -3.2806 -3.2806 -3.0511 -3.0511 -2.9431 -2.9431 -2.7421 -2.7421 -2.5898 -2.5898 -2.5587 -2.5587 -2.4484 -2.4484 -1.9944 -1.9944 -1.9337 -1.9337 -1.6226 -1.6226 -1.5831 -1.5831 -1.5363 -1.5363 -1.4963 -1.4963 -0.3560 -0.3560 -0.2725 -0.2725 1.6301 1.6301 1.6925 1.6925 2.1681 2.1681 2.2749 2.2749 2.3927 2.3927 2.5020 2.5020 2.7143 2.7143 2.7482 2.7482 6.7878 6.7878 6.9324 6.9324 7.7156 7.7156 7.8684 7.8684 7.9936 7.9936 8.1546 8.1546 8.8072 8.8072 8.9220 8.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5347-0.0000 ( 7786 PWs) bands (ev): -19.7320 -19.7320 -19.7163 -19.7163 -19.7028 -19.7028 -19.6805 -19.6805 -14.0514 -14.0514 -14.0332 -14.0332 -14.0094 -14.0094 -14.0066 -14.0066 -6.2751 -6.2751 -6.2538 -6.2538 -4.7854 -4.7854 -4.7471 -4.7471 -4.5018 -4.5018 -4.4783 -4.4783 -3.9528 -3.9528 -3.8767 -3.8767 -3.7134 -3.7134 -3.6016 -3.6016 -3.4321 -3.4321 -3.2545 -3.2545 -3.0948 -3.0948 -2.8818 -2.8818 -2.7741 -2.7741 -2.6863 -2.6863 -2.5342 -2.5342 -2.4688 -2.4688 -2.0945 -2.0945 -1.9232 -1.9232 -1.6557 -1.6557 -1.5536 -1.5536 -1.5281 -1.5281 -1.4526 -1.4526 -0.4938 -0.4938 -0.2922 -0.2922 1.7673 1.7673 1.9812 1.9812 2.1938 2.1938 2.2589 2.2589 2.3949 2.3949 2.5143 2.5143 2.6169 2.6169 2.7392 2.7392 6.8166 6.8166 7.0003 7.0003 7.4267 7.4267 7.9055 7.9055 8.1255 8.1255 8.2933 8.2933 8.7307 8.7307 8.7618 8.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5347 0.2591 ( 7789 PWs) bands (ev): -19.7288 -19.7288 -19.7216 -19.7216 -19.6959 -19.6959 -19.6853 -19.6853 -14.0476 -14.0476 -14.0387 -14.0387 -14.0081 -14.0081 -14.0065 -14.0065 -6.2707 -6.2707 -6.2576 -6.2576 -4.7638 -4.7638 -4.6830 -4.6830 -4.6020 -4.6020 -4.5101 -4.5101 -3.8734 -3.8734 -3.8418 -3.8418 -3.7126 -3.7126 -3.6281 -3.6281 -3.4239 -3.4239 -3.3183 -3.3183 -3.0807 -3.0807 -2.9634 -2.9634 -2.7587 -2.7587 -2.6255 -2.6255 -2.5482 -2.5482 -2.4610 -2.4610 -2.0457 -2.0457 -1.9509 -1.9509 -1.6204 -1.6204 -1.5613 -1.5613 -1.5324 -1.5324 -1.4912 -1.4912 -0.4324 -0.4324 -0.3317 -0.3317 1.7466 1.7466 1.8668 1.8668 2.2304 2.2304 2.2635 2.2635 2.4267 2.4267 2.5568 2.5568 2.6326 2.6326 2.7325 2.7325 6.6798 6.6798 6.8280 6.8280 7.7290 7.7290 7.9215 7.9215 8.0409 8.0409 8.1160 8.1160 8.8230 8.8230 8.9148 8.9148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7812-0.0000 ( 7785 PWs) bands (ev): -19.7634 -19.7634 -19.7391 -19.7391 -19.6645 -19.6645 -19.6639 -19.6639 -14.0985 -14.0985 -14.0317 -14.0317 -14.0127 -14.0127 -13.9635 -13.9635 -6.2632 -6.2632 -6.2560 -6.2560 -4.7597 -4.7597 -4.6204 -4.6204 -4.5794 -4.5794 -4.4479 -4.4479 -3.9002 -3.9002 -3.7550 -3.7550 -3.6972 -3.6972 -3.5860 -3.5860 -3.4528 -3.4528 -3.3474 -3.3474 -3.1206 -3.1206 -2.8811 -2.8811 -2.8154 -2.8154 -2.7425 -2.7425 -2.6664 -2.6664 -2.4919 -2.4919 -2.1289 -2.1289 -1.9451 -1.9451 -1.7224 -1.7224 -1.5411 -1.5411 -1.5247 -1.5247 -1.3818 -1.3818 -0.4920 -0.4920 -0.2988 -0.2988 1.7926 1.7926 1.9693 1.9693 2.2007 2.2007 2.2129 2.2129 2.5346 2.5346 2.5863 2.5863 2.6439 2.6439 2.8054 2.8054 6.7015 6.7015 7.1833 7.1833 7.5583 7.5583 7.7737 7.7737 7.9476 7.9476 8.4205 8.4205 8.5228 8.5228 8.8360 8.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7812 0.2591 ( 7800 PWs) bands (ev): -19.7576 -19.7576 -19.7456 -19.7456 -19.6640 -19.6640 -19.6637 -19.6637 -14.0883 -14.0883 -14.0605 -14.0605 -13.9884 -13.9884 -13.9694 -13.9694 -6.2608 -6.2608 -6.2553 -6.2553 -4.7190 -4.7190 -4.6419 -4.6419 -4.5786 -4.5786 -4.5101 -4.5101 -3.8163 -3.8163 -3.7487 -3.7487 -3.6972 -3.6972 -3.6201 -3.6201 -3.4283 -3.4283 -3.3345 -3.3345 -3.0958 -3.0958 -3.0049 -3.0049 -2.8696 -2.8696 -2.7961 -2.7961 -2.5625 -2.5625 -2.4624 -2.4624 -2.0666 -2.0666 -1.9732 -1.9732 -1.6427 -1.6427 -1.5556 -1.5556 -1.5279 -1.5279 -1.4544 -1.4544 -0.4512 -0.4512 -0.3603 -0.3603 1.8906 1.8906 2.0246 2.0246 2.0651 2.0651 2.1732 2.1732 2.5487 2.5487 2.5733 2.5733 2.7037 2.7037 2.7879 2.7879 6.7101 6.7101 6.9370 6.9370 7.6854 7.6854 7.8172 7.8172 7.8728 7.8728 8.1734 8.1734 8.7016 8.7016 8.9402 8.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2048-0.0000 ( 7752 PWs) bands (ev): -19.7818 -19.7818 -19.7422 -19.7422 -19.6633 -19.6633 -19.6440 -19.6440 -14.1185 -14.1185 -14.0243 -14.0243 -14.0201 -14.0201 -13.9420 -13.9420 -6.2629 -6.2629 -6.2407 -6.2407 -4.8894 -4.8894 -4.6722 -4.6722 -4.5213 -4.5213 -4.3291 -4.3291 -3.8901 -3.8901 -3.8012 -3.8012 -3.7003 -3.7003 -3.5177 -3.5177 -3.4724 -3.4724 -3.1796 -3.1796 -3.1031 -3.1031 -3.0052 -3.0052 -2.9029 -2.9029 -2.8332 -2.8332 -2.6789 -2.6789 -2.3531 -2.3531 -2.0678 -2.0678 -1.9697 -1.9697 -1.8151 -1.8151 -1.5629 -1.5629 -1.5201 -1.5201 -1.3474 -1.3474 -0.4224 -0.4224 -0.2899 -0.2899 1.7892 1.7892 1.8493 1.8493 2.2331 2.2331 2.2752 2.2752 2.4889 2.4889 2.5333 2.5333 2.6233 2.6233 2.8267 2.8267 6.8327 6.8327 7.3666 7.3666 7.5270 7.5270 7.7814 7.7814 7.8166 7.8166 8.3398 8.3398 8.5484 8.5484 9.0889 9.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2048 0.2591 ( 7767 PWs) bands (ev): -19.7732 -19.7732 -19.7538 -19.7538 -19.6568 -19.6568 -19.6476 -19.6476 -14.1055 -14.1055 -14.0698 -14.0698 -13.9788 -13.9788 -13.9511 -13.9511 -6.2571 -6.2571 -6.2459 -6.2459 -4.8250 -4.8250 -4.6852 -4.6852 -4.5478 -4.5478 -4.4190 -4.4190 -3.8166 -3.8166 -3.7765 -3.7765 -3.6677 -3.6677 -3.5753 -3.5753 -3.4215 -3.4215 -3.2749 -3.2749 -3.1217 -3.1217 -3.0297 -3.0297 -2.8996 -2.8996 -2.7660 -2.7660 -2.6387 -2.6387 -2.4218 -2.4218 -2.0389 -2.0389 -1.9896 -1.9896 -1.6833 -1.6833 -1.5595 -1.5595 -1.5251 -1.5251 -1.4420 -1.4420 -0.4009 -0.4009 -0.3289 -0.3289 1.8666 1.8666 1.9224 1.9224 2.0916 2.0916 2.0990 2.0990 2.5888 2.5888 2.6255 2.6255 2.6701 2.6701 2.7721 2.7721 6.9405 6.9405 7.1984 7.1984 7.4897 7.4897 7.5893 7.5893 7.8749 7.8749 8.2043 8.2043 8.6565 8.6565 8.9817 8.9817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0417-0.0000 ( 7770 PWs) bands (ev): -19.7758 -19.7758 -19.7286 -19.7286 -19.6776 -19.6776 -19.6503 -19.6503 -14.1046 -14.1046 -14.0263 -14.0263 -14.0137 -14.0137 -13.9537 -13.9537 -6.2652 -6.2652 -6.2379 -6.2379 -4.9700 -4.9700 -4.7621 -4.7621 -4.4837 -4.4837 -4.3162 -4.3162 -3.8884 -3.8884 -3.8655 -3.8655 -3.7728 -3.7728 -3.6162 -3.6162 -3.3869 -3.3869 -3.1936 -3.1936 -3.1569 -3.1569 -2.9092 -2.9092 -2.7408 -2.7408 -2.6642 -2.6642 -2.5890 -2.5890 -2.4578 -2.4578 -2.0209 -2.0209 -1.9632 -1.9632 -1.7273 -1.7273 -1.5844 -1.5844 -1.5642 -1.5642 -1.4018 -1.4018 -0.3791 -0.3791 -0.2923 -0.2923 1.8144 1.8144 1.9152 1.9152 2.0398 2.0398 2.2618 2.2618 2.3909 2.3909 2.5662 2.5662 2.6229 2.6229 2.6733 2.6733 7.0266 7.0266 7.2067 7.2067 7.5674 7.5674 7.7621 7.7621 7.8340 7.8340 8.4230 8.4230 8.5774 8.5774 8.9037 8.9037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0417 0.2591 ( 7768 PWs) bands (ev): -19.7663 -19.7663 -19.7437 -19.7437 -19.6674 -19.6674 -19.6548 -19.6548 -14.0929 -14.0929 -14.0613 -14.0613 -13.9834 -13.9834 -13.9610 -13.9610 -6.2605 -6.2605 -6.2463 -6.2463 -4.8915 -4.8915 -4.7586 -4.7586 -4.5364 -4.5364 -4.4217 -4.4217 -3.8728 -3.8728 -3.8352 -3.8352 -3.7057 -3.7057 -3.6264 -3.6264 -3.3443 -3.3443 -3.2437 -3.2437 -3.0973 -3.0973 -2.9594 -2.9594 -2.8184 -2.8184 -2.7250 -2.7250 -2.5217 -2.5217 -2.4336 -2.4336 -2.0101 -2.0101 -1.9691 -1.9691 -1.6578 -1.6578 -1.5818 -1.5818 -1.5531 -1.5531 -1.4677 -1.4677 -0.3447 -0.3447 -0.2897 -0.2897 1.7542 1.7542 1.8705 1.8705 2.0375 2.0375 2.0686 2.0686 2.5406 2.5406 2.6014 2.6014 2.6743 2.6743 2.7175 2.7175 6.9232 6.9232 7.1017 7.1017 7.6210 7.6210 7.8189 7.8189 7.8627 7.8627 8.0927 8.0927 8.7490 8.7490 8.9772 8.9772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2465 0.2591 ( 7764 PWs) bands (ev): -19.7762 -19.7762 -19.7448 -19.7448 -19.6661 -19.6661 -19.6474 -19.6474 -14.1018 -14.1018 -14.0707 -14.0707 -13.9668 -13.9668 -13.9457 -13.9457 -6.2957 -6.2957 -6.2567 -6.2567 -4.9061 -4.9061 -4.7731 -4.7731 -4.5910 -4.5910 -4.4502 -4.4502 -3.9746 -3.9746 -3.9017 -3.9017 -3.7586 -3.7586 -3.6475 -3.6475 -3.2956 -3.2956 -3.1413 -3.1413 -3.0337 -3.0337 -2.9084 -2.9084 -2.7597 -2.7597 -2.6659 -2.6659 -2.4793 -2.4793 -2.3971 -2.3971 -1.9615 -1.9615 -1.8859 -1.8859 -1.6639 -1.6639 -1.6250 -1.6250 -1.5193 -1.5193 -1.4646 -1.4646 -0.2963 -0.2963 -0.1555 -0.1555 1.6578 1.6578 1.8085 1.8085 1.9559 1.9559 2.0758 2.0758 2.3838 2.3838 2.4730 2.4730 2.5718 2.5718 2.6257 2.6257 6.8976 6.8976 7.1970 7.1970 7.5842 7.5842 7.8358 7.8358 8.0505 8.0505 8.1977 8.1977 8.9767 8.9767 9.2476 9.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4930 0.2591 ( 7772 PWs) bands (ev): -19.7386 -19.7386 -19.7216 -19.7216 -19.6902 -19.6902 -19.6821 -19.6821 -14.0564 -14.0564 -14.0411 -14.0411 -14.0015 -14.0015 -13.9968 -13.9968 -6.2701 -6.2701 -6.2538 -6.2538 -4.8462 -4.8462 -4.7626 -4.7626 -4.5715 -4.5715 -4.4856 -4.4856 -3.9189 -3.9189 -3.8684 -3.8684 -3.6913 -3.6913 -3.6277 -3.6277 -3.3889 -3.3889 -3.2806 -3.2806 -3.0511 -3.0511 -2.9431 -2.9431 -2.7421 -2.7421 -2.5898 -2.5898 -2.5587 -2.5587 -2.4484 -2.4484 -1.9944 -1.9944 -1.9337 -1.9337 -1.6226 -1.6226 -1.5831 -1.5831 -1.5363 -1.5363 -1.4963 -1.4963 -0.3560 -0.3560 -0.2725 -0.2725 1.6301 1.6301 1.6925 1.6925 2.1681 2.1681 2.2749 2.2749 2.3927 2.3927 2.5020 2.5020 2.7143 2.7143 2.7482 2.7482 6.7878 6.7878 6.9324 6.9324 7.7156 7.7156 7.8684 7.8684 7.9936 7.9936 8.1546 8.1546 8.8072 8.8072 8.9220 8.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1441 0.2591 ( 7764 PWs) bands (ev): -19.7762 -19.7762 -19.7448 -19.7448 -19.6661 -19.6661 -19.6474 -19.6474 -14.1018 -14.1018 -14.0707 -14.0707 -13.9668 -13.9668 -13.9457 -13.9457 -6.2957 -6.2957 -6.2567 -6.2567 -4.9061 -4.9061 -4.7731 -4.7731 -4.5910 -4.5910 -4.4502 -4.4502 -3.9746 -3.9746 -3.9017 -3.9017 -3.7586 -3.7586 -3.6475 -3.6475 -3.2956 -3.2956 -3.1413 -3.1413 -3.0337 -3.0337 -2.9084 -2.9084 -2.7597 -2.7597 -2.6659 -2.6659 -2.4793 -2.4793 -2.3971 -2.3971 -1.9615 -1.9615 -1.8859 -1.8859 -1.6639 -1.6639 -1.6250 -1.6250 -1.5193 -1.5193 -1.4646 -1.4646 -0.2963 -0.2963 -0.1555 -0.1555 1.6578 1.6578 1.8085 1.8085 1.9559 1.9559 2.0758 2.0758 2.3838 2.3838 2.4730 2.4730 2.5718 2.5718 2.6257 2.6257 6.8976 6.8976 7.1970 7.1970 7.5843 7.5843 7.8358 7.8358 8.0505 8.0505 8.1977 8.1977 8.9767 8.9767 9.2475 9.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3906 0.2591 ( 7771 PWs) bands (ev): -19.7430 -19.7430 -19.7228 -19.7228 -19.6871 -19.6871 -19.6801 -19.6801 -14.0639 -14.0639 -14.0516 -14.0516 -13.9892 -13.9892 -13.9877 -13.9877 -6.2937 -6.2937 -6.2620 -6.2620 -4.7841 -4.7841 -4.7223 -4.7223 -4.5862 -4.5862 -4.5321 -4.5321 -3.9337 -3.9337 -3.8550 -3.8550 -3.7953 -3.7953 -3.6646 -3.6646 -3.3737 -3.3737 -3.1982 -3.1982 -3.0667 -3.0667 -2.9573 -2.9573 -2.7077 -2.7077 -2.5955 -2.5955 -2.4900 -2.4900 -2.4523 -2.4523 -2.0258 -2.0258 -1.9134 -1.9134 -1.6539 -1.6539 -1.6009 -1.6009 -1.4911 -1.4911 -1.4511 -1.4511 -0.4319 -0.4319 -0.2481 -0.2481 1.8180 1.8180 1.9690 1.9690 2.0617 2.0617 2.0883 2.0883 2.4199 2.4199 2.4536 2.4536 2.5556 2.5556 2.6491 2.6491 6.7439 6.7439 6.9016 6.9016 7.6008 7.6008 7.9604 7.9604 8.1476 8.1476 8.2599 8.2599 8.9165 8.9165 9.0825 9.0825 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 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0.0000 0.0000 0.0000 0.0000 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 0.3489 0.2591 ( 7768 PWs) bands (ev): -19.7663 -19.7663 -19.7437 -19.7437 -19.6674 -19.6674 -19.6548 -19.6548 -14.0929 -14.0929 -14.0613 -14.0613 -13.9834 -13.9834 -13.9610 -13.9610 -6.2605 -6.2605 -6.2463 -6.2463 -4.8915 -4.8915 -4.7586 -4.7586 -4.5364 -4.5364 -4.4217 -4.4217 -3.8728 -3.8728 -3.8353 -3.8353 -3.7057 -3.7057 -3.6264 -3.6264 -3.3442 -3.3442 -3.2437 -3.2437 -3.0973 -3.0973 -2.9594 -2.9594 -2.8184 -2.8184 -2.7250 -2.7250 -2.5217 -2.5217 -2.4336 -2.4336 -2.0101 -2.0101 -1.9691 -1.9691 -1.6578 -1.6578 -1.5818 -1.5818 -1.5531 -1.5531 -1.4677 -1.4677 -0.3447 -0.3447 -0.2897 -0.2897 1.7542 1.7542 1.8705 1.8705 2.0375 2.0375 2.0686 2.0686 2.5406 2.5406 2.6014 2.6014 2.6743 2.6743 2.7175 2.7175 6.9232 6.9232 7.1017 7.1017 7.6210 7.6210 7.8189 7.8189 7.8627 7.8627 8.0927 8.0927 8.7490 8.7490 8.9772 8.9772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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7.9936 7.9936 8.1546 8.1546 8.8072 8.8072 8.9220 8.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5347 0.2591 ( 7789 PWs) bands (ev): -19.7288 -19.7288 -19.7216 -19.7216 -19.6959 -19.6959 -19.6853 -19.6853 -14.0476 -14.0476 -14.0387 -14.0387 -14.0081 -14.0081 -14.0065 -14.0065 -6.2707 -6.2707 -6.2576 -6.2576 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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 0.0000 0.0000 0.0000 0.0000 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 =-0.4000-0.7812 0.2591 ( 7800 PWs) bands (ev): -19.7576 -19.7576 -19.7456 -19.7456 -19.6640 -19.6640 -19.6637 -19.6637 -14.0883 -14.0883 -14.0605 -14.0605 -13.9884 -13.9884 -13.9694 -13.9694 -6.2608 -6.2608 -6.2553 -6.2553 -4.7190 -4.7190 -4.6419 -4.6419 -4.5786 -4.5786 -4.5101 -4.5101 -3.8163 -3.8163 -3.7487 -3.7487 -3.6972 -3.6972 -3.6201 -3.6201 -3.4283 -3.4283 -3.3345 -3.3345 -3.0958 -3.0958 -3.0049 -3.0049 -2.8696 -2.8696 -2.7961 -2.7961 -2.5625 -2.5625 -2.4624 -2.4624 -2.0666 -2.0666 -1.9732 -1.9732 -1.6427 -1.6427 -1.5556 -1.5556 -1.5279 -1.5279 -1.4544 -1.4544 -0.4512 -0.4512 -0.3603 -0.3603 1.8906 1.8906 2.0246 2.0246 2.0651 2.0651 2.1732 2.1732 2.5487 2.5487 2.5733 2.5733 2.7037 2.7037 2.7879 2.7879 6.7101 6.7101 6.9370 6.9370 7.6854 7.6854 7.8172 7.8172 7.8728 7.8728 8.1734 8.1734 8.7016 8.7016 8.9402 8.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2048 0.2591 ( 7767 PWs) bands (ev): -19.7732 -19.7732 -19.7538 -19.7538 -19.6568 -19.6568 -19.6476 -19.6476 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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 0.0000 0.0000 0.0000 0.0000 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 =-0.4000-0.0417 0.2591 ( 7768 PWs) bands (ev): -19.7663 -19.7663 -19.7437 -19.7437 -19.6674 -19.6674 -19.6548 -19.6548 -14.0929 -14.0929 -14.0613 -14.0613 -13.9834 -13.9834 -13.9610 -13.9610 -6.2605 -6.2605 -6.2463 -6.2463 -4.8915 -4.8915 -4.7586 -4.7586 -4.5364 -4.5364 -4.4217 -4.4217 -3.8728 -3.8728 -3.8353 -3.8353 -3.7057 -3.7057 -3.6264 -3.6264 -3.3442 -3.3442 -3.2437 -3.2437 -3.0973 -3.0973 -2.9594 -2.9594 -2.8184 -2.8184 -2.7250 -2.7250 -2.5217 -2.5217 -2.4336 -2.4336 -2.0101 -2.0101 -1.9691 -1.9691 -1.6578 -1.6578 -1.5818 -1.5818 -1.5531 -1.5531 -1.4677 -1.4677 -0.3447 -0.3447 -0.2897 -0.2897 1.7542 1.7542 1.8705 1.8705 2.0375 2.0375 2.0686 2.0686 2.5406 2.5406 2.6014 2.6014 2.6743 2.6743 2.7175 2.7175 6.9232 6.9232 7.1017 7.1017 7.6210 7.6210 7.8189 7.8189 7.8627 7.8627 8.0927 8.0927 8.7490 8.7490 8.9772 8.9772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7261 ev ! total energy = -459.51883576 Ry Harris-Foulkes estimate = -459.51883576 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.78256373 Ry hartree contribution = 137.66542832 Ry xc contribution = -134.41321146 Ry ewald contribution = -276.98848890 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file HgC2xNOx2.save init_run : 4.94s CPU 5.19s WALL ( 1 calls) electrons : 203.39s CPU 205.90s WALL ( 1 calls) Called by init_run: wfcinit : 4.46s CPU 4.62s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 180.10s CPU 182.24s WALL ( 13 calls) sum_band : 22.10s CPU 22.36s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.13s CPU 0.13s WALL ( 14 calls) newd : 0.93s CPU 0.96s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 1026 calls) cegterg : 177.66s CPU 179.40s WALL ( 494 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.89s WALL ( 494 calls) addusdens : 0.72s CPU 0.74s WALL ( 13 calls) Called by *egterg: h_psi : 106.01s CPU 107.65s WALL ( 2207 calls) s_psi : 5.21s CPU 5.20s WALL ( 2207 calls) g_psi : 0.14s CPU 0.14s WALL ( 1675 calls) cdiaghg : 52.19s CPU 52.41s WALL ( 2169 calls) cegterg:over : 7.79s CPU 7.91s WALL ( 1675 calls) cegterg:upda : 4.29s CPU 4.29s WALL ( 1675 calls) cegterg:last : 1.93s CPU 1.91s WALL ( 532 calls) cdiaghg:chol : 2.32s CPU 2.26s WALL ( 2169 calls) cdiaghg:inve : 1.53s CPU 1.58s WALL ( 2169 calls) cdiaghg:para : 3.40s CPU 3.58s WALL ( 4338 calls) Called by h_psi: h_psi:vloc : 92.85s CPU 94.43s WALL ( 2207 calls) h_psi:vnl : 12.95s CPU 13.02s WALL ( 2207 calls) add_vuspsi : 6.14s CPU 6.14s WALL ( 2207 calls) General routines calbec : 9.11s CPU 9.14s WALL ( 2701 calls) fft : 0.36s CPU 0.38s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 102.50s CPU 104.37s WALL ( 697224 calls) interpolate : 0.11s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 70.40s CPU 71.91s WALL ( 697750 calls) PWSCF : 3m38.98s CPU 3m45.06s WALL This run was terminated on: 4:28:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=