Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 44 13 2248 1680 265 Max 55 45 14 2253 1701 267 Sum 1945 1611 477 81007 60939 9553 bravais-lattice index = 14 lattice parameter (alat) = 8.7018 a.u. unit-cell volume = 822.9286 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 67.0000 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)= 8.701782 celldm(2)= 1.000000 celldm(3)= 1.402020 celldm(4)= 0.324434 celldm(5)= 0.324434 celldm(6)= 0.021428 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.021428 0.999770 0.000000 ) a(3) = ( 0.454863 0.445219 1.249215 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.021433 -0.356481 ) b(2) = ( 0.000000 1.000230 -0.356481 ) b(3) = ( 0.000000 0.000000 0.800502 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 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 0.2001256), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4002512), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000459 -0.0712961), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000459 0.1288295), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000459 -0.4715473), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000459 -0.2714217), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000919 -0.1425922), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000919 0.0575334), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000919 -0.5428434), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000919 -0.3427178), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0042866 -0.0712961), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0042866 0.1288295), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0042866 -0.4715473), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0042866 -0.2714217), wk = 0.0200000 k( 16) = ( 0.2000000 0.1957593 -0.1425922), wk = 0.0200000 k( 17) = ( 0.2000000 0.1957593 0.0575334), wk = 0.0200000 k( 18) = ( 0.2000000 0.1957593 -0.5428434), wk = 0.0200000 k( 19) = ( 0.2000000 0.1957593 -0.3427178), wk = 0.0200000 k( 20) = ( 0.2000000 0.3958053 -0.2138884), wk = 0.0200000 k( 21) = ( 0.2000000 0.3958053 -0.0137628), wk = 0.0200000 k( 22) = ( 0.2000000 0.3958053 -0.6141396), wk = 0.0200000 k( 23) = ( 0.2000000 0.3958053 -0.4140140), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4043785 0.0712961), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4043785 0.2714217), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4043785 -0.3289551), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4043785 -0.1288295), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2043325 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2043325 0.2001256), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2043325 -0.4002512), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2043325 -0.2001256), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0085732 -0.1425922), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0085732 0.0575334), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0085732 -0.5428434), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0085732 -0.3427178), wk = 0.0200000 k( 36) = ( 0.4000000 0.1914727 -0.2138884), wk = 0.0200000 k( 37) = ( 0.4000000 0.1914727 -0.0137628), wk = 0.0200000 k( 38) = ( 0.4000000 0.1914727 -0.6141396), wk = 0.0200000 k( 39) = ( 0.4000000 0.1914727 -0.4140140), wk = 0.0200000 k( 40) = ( 0.4000000 0.3915187 -0.2851845), wk = 0.0200000 k( 41) = ( 0.4000000 0.3915187 -0.0850589), wk = 0.0200000 k( 42) = ( 0.4000000 0.3915187 -0.6854357), wk = 0.0200000 k( 43) = ( 0.4000000 0.3915187 -0.4853101), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4086650 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4086650 0.2001256), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4086650 -0.4002512), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4086650 -0.2001256), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2086191 -0.0712961), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2086191 0.1288295), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2086191 -0.4715473), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2086191 -0.2714217), 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: 81007 G-vectors FFT dimensions: ( 50, 50, 72) Smooth grid: 60939 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 432, 68) NL pseudopotentials 0.50 Mb ( 216, 152) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.02 Mb ( 2249) G-vector shells 0.02 Mb ( 2198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 432, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 152, 2, 68) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.98740, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 16.1 secs total energy = -392.28236043 Ry Harris-Foulkes estimate = -393.72510767 Ry estimated scf accuracy < 1.89033760 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.1 total cpu time spent up to now is 29.0 secs total energy = -392.50086232 Ry Harris-Foulkes estimate = -394.19920541 Ry estimated scf accuracy < 3.93065936 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 5.8 total cpu time spent up to now is 40.9 secs total energy = -393.24073385 Ry Harris-Foulkes estimate = -393.24491230 Ry estimated scf accuracy < 0.01387371 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 6.2 total cpu time spent up to now is 56.2 secs total energy = -393.27699442 Ry Harris-Foulkes estimate = -393.27980700 Ry estimated scf accuracy < 0.00737920 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.4 secs total energy = -393.27717685 Ry Harris-Foulkes estimate = -393.27755893 Ry estimated scf accuracy < 0.00099585 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 4.3 total cpu time spent up to now is 76.0 secs total energy = -393.27794773 Ry Harris-Foulkes estimate = -393.27801529 Ry estimated scf accuracy < 0.00027067 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 83.1 secs total energy = -393.27791010 Ry Harris-Foulkes estimate = -393.27795461 Ry estimated scf accuracy < 0.00011923 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 93.2 secs total energy = -393.27794287 Ry Harris-Foulkes estimate = -393.27794383 Ry estimated scf accuracy < 0.00000210 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 3.1 total cpu time spent up to now is 103.3 secs total energy = -393.27794349 Ry Harris-Foulkes estimate = -393.27794361 Ry estimated scf accuracy < 0.00000052 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 114.3 secs total energy = -393.27794343 Ry Harris-Foulkes estimate = -393.27794391 Ry estimated scf accuracy < 0.00000134 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-10, avg # of iterations = 4.1 total cpu time spent up to now is 124.3 secs total energy = -393.27794350 Ry Harris-Foulkes estimate = -393.27794355 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 3.2 total cpu time spent up to now is 133.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7621 PWs) bands (ev): -46.4630 -46.4630 -46.4612 -46.4612 -19.2715 -19.2715 -19.1283 -19.1283 -18.5344 -18.5344 -18.5077 -18.5077 -18.3689 -18.3689 -18.3411 -18.3411 -18.3389 -18.3389 -18.3217 -18.3217 -15.7081 -15.7081 -15.7072 -15.7072 -9.1107 -9.1107 -8.9734 -8.9734 -3.8140 -3.8140 -3.7790 -3.7790 -3.4781 -3.4781 -3.2117 -3.2117 -3.1987 -3.1987 -1.8856 -1.8856 0.5539 0.5539 0.6405 0.6405 0.8148 0.8148 0.9839 0.9839 1.3320 1.3320 1.4597 1.4597 3.5486 3.5486 3.7641 3.7641 7.4198 7.4198 7.8786 7.8786 8.5034 8.5034 8.6995 8.6995 9.4835 9.4835 12.4207 12.4207 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 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 0.2001 ( 7618 PWs) bands (ev): -46.4627 -46.4627 -46.4615 -46.4615 -19.2616 -19.2616 -19.1626 -19.1626 -18.5247 -18.5247 -18.5059 -18.5059 -18.3594 -18.3594 -18.3441 -18.3441 -18.3270 -18.3270 -18.3131 -18.3131 -15.7186 -15.7186 -15.7178 -15.7178 -9.0847 -9.0847 -8.9877 -8.9877 -3.7753 -3.7753 -3.7279 -3.7279 -3.5243 -3.5243 -3.3559 -3.3559 -2.9717 -2.9717 -2.1019 -2.1019 0.6571 0.6571 0.6985 0.6985 0.9077 0.9077 0.9834 0.9834 1.2447 1.2447 1.3735 1.3735 3.5592 3.5592 3.7096 3.7096 7.6713 7.6713 7.9282 7.9282 8.4241 8.4241 8.4640 8.4640 9.8131 9.8131 11.4920 11.4920 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 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 0.0000-0.4003 ( 7618 PWs) bands (ev): -46.4621 -46.4621 -46.4621 -46.4621 -19.2236 -19.2236 -19.2236 -19.2236 -18.5107 -18.5107 -18.5107 -18.5107 -18.3493 -18.3493 -18.3493 -18.3493 -18.3085 -18.3085 -18.3085 -18.3085 -15.7288 -15.7288 -15.7288 -15.7288 -9.0304 -9.0304 -9.0304 -9.0304 -3.6915 -3.6915 -3.6915 -3.6915 -3.5188 -3.5188 -3.5188 -3.5188 -2.5612 -2.5612 -2.5612 -2.5612 0.7735 0.7735 0.7735 0.7735 1.0398 1.0398 1.0398 1.0398 1.1577 1.1577 1.1577 1.1577 3.6122 3.6122 3.6122 3.6122 8.1140 8.1140 8.1140 8.1140 8.1523 8.1523 8.1523 8.1523 10.5052 10.5052 10.5052 10.5052 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 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 0.2000-0.0713 ( 7630 PWs) bands (ev): -46.4628 -46.4628 -46.4613 -46.4613 -19.2651 -19.2651 -19.1480 -19.1480 -18.5276 -18.5276 -18.5012 -18.5012 -18.3623 -18.3623 -18.3421 -18.3421 -18.3255 -18.3255 -18.3156 -18.3156 -15.7245 -15.7245 -15.7193 -15.7193 -9.1685 -9.1685 -9.0539 -9.0539 -3.8180 -3.8180 -3.6718 -3.6718 -3.3619 -3.3619 -3.1924 -3.1924 -2.9818 -2.9818 -2.0504 -2.0504 0.5272 0.5272 0.5774 0.5774 0.9482 0.9482 1.0677 1.0677 1.2765 1.2765 1.4466 1.4466 3.5403 3.5403 3.7594 3.7594 7.4251 7.4251 7.7184 7.7184 8.1556 8.1556 8.5121 8.5121 9.8019 9.8019 12.1148 12.1148 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 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 0.1288 ( 7623 PWs) bands (ev): -46.4628 -46.4628 -46.4614 -46.4614 -19.2754 -19.2754 -19.1599 -19.1599 -18.5189 -18.5189 -18.4973 -18.4973 -18.3509 -18.3509 -18.3391 -18.3391 -18.3245 -18.3245 -18.3065 -18.3065 -15.7547 -15.7547 -15.7102 -15.7102 -9.1212 -9.1212 -9.0877 -9.0877 -3.7806 -3.7806 -3.6405 -3.6405 -3.4353 -3.4353 -3.2929 -3.2929 -2.9872 -2.9872 -1.9394 -1.9394 0.5650 0.5650 0.6152 0.6152 0.8978 0.8978 1.1891 1.1891 1.2668 1.2668 1.3548 1.3548 3.5068 3.5068 3.7371 3.7371 7.4776 7.4776 7.8195 7.8195 8.0365 8.0365 8.4032 8.4032 9.9182 9.9182 11.6335 11.6335 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 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 0.2000-0.4715 ( 7615 PWs) bands (ev): -46.4623 -46.4623 -46.4618 -46.4618 -19.2536 -19.2536 -19.2045 -19.2045 -18.5091 -18.5091 -18.4991 -18.4991 -18.3469 -18.3469 -18.3406 -18.3406 -18.3073 -18.3073 -18.2970 -18.2970 -15.7743 -15.7743 -15.7119 -15.7119 -9.1388 -9.1388 -9.0573 -9.0573 -3.7246 -3.7246 -3.6321 -3.6321 -3.5227 -3.5227 -3.2286 -3.2286 -2.8274 -2.8274 -2.2395 -2.2395 0.6800 0.6800 0.7901 0.7901 0.8207 0.8207 1.0624 1.0624 1.2471 1.2471 1.3775 1.3775 3.5411 3.5411 3.6579 3.6579 7.6630 7.6630 7.9250 7.9250 8.0833 8.0833 8.1743 8.1743 10.4401 10.4401 10.7894 10.7894 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 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 0.2000-0.2714 ( 7624 PWs) bands (ev): -46.4625 -46.4625 -46.4617 -46.4617 -19.2423 -19.2423 -19.1947 -19.1947 -18.5187 -18.5187 -18.5000 -18.5000 -18.3552 -18.3552 -18.3422 -18.3422 -18.3134 -18.3134 -18.3065 -18.3065 -15.7544 -15.7544 -15.7107 -15.7107 -9.1730 -9.1730 -9.0367 -9.0367 -3.7748 -3.7748 -3.6769 -3.6769 -3.4341 -3.4341 -3.1195 -3.1195 -2.7179 -2.7179 -2.4499 -2.4499 0.6017 0.6017 0.7230 0.7230 0.9481 0.9481 1.0552 1.0552 1.1146 1.1146 1.4879 1.4879 3.5827 3.5827 3.6721 3.6721 7.5736 7.5736 7.8126 7.8126 8.1452 8.1452 8.3783 8.3783 10.1303 10.1303 11.4531 11.4531 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 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 0.4001-0.1426 ( 7624 PWs) bands (ev): -46.4626 -46.4626 -46.4615 -46.4615 -19.2468 -19.2468 -19.1869 -19.1869 -18.5169 -18.5169 -18.4936 -18.4936 -18.3571 -18.3571 -18.3348 -18.3348 -18.3145 -18.3145 -18.2951 -18.2951 -15.7497 -15.7497 -15.7415 -15.7415 -9.2507 -9.2507 -9.1821 -9.1821 -3.8277 -3.8277 -3.5411 -3.5411 -3.0664 -3.0664 -3.0069 -3.0069 -2.7533 -2.7533 -2.4365 -2.4365 0.5087 0.5087 0.6911 0.6911 1.0441 1.0441 1.0840 1.0840 1.2254 1.2254 1.4154 1.4154 3.5894 3.5894 3.7557 3.7557 7.2071 7.2071 7.3041 7.3041 7.8592 7.8592 8.2648 8.2648 10.4985 10.4985 11.5213 11.5213 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 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 0.4001 0.0575 ( 7633 PWs) bands (ev): -46.4626 -46.4626 -46.4615 -46.4615 -19.2724 -19.2724 -19.1820 -19.1820 -18.5091 -18.5091 -18.4900 -18.4900 -18.3480 -18.3480 -18.3325 -18.3325 -18.3073 -18.3073 -18.2890 -18.2890 -15.7923 -15.7923 -15.7202 -15.7202 -9.2433 -9.2433 -9.1741 -9.1741 -3.7882 -3.7882 -3.5594 -3.5594 -3.2654 -3.2654 -3.0019 -3.0019 -2.9197 -2.9197 -2.0590 -2.0590 0.5311 0.5311 0.6924 0.6924 0.9048 0.9048 1.1207 1.1207 1.3368 1.3368 1.4270 1.4270 3.5366 3.5366 3.7476 3.7476 7.0957 7.0957 7.3937 7.3937 7.8486 7.8486 8.2447 8.2447 10.1242 10.1242 11.6226 11.6226 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 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 0.4001-0.5428 ( 7636 PWs) bands (ev): -46.4625 -46.4625 -46.4617 -46.4617 -19.2768 -19.2768 -19.1984 -19.1984 -18.4999 -18.4999 -18.4909 -18.4909 -18.3410 -18.3410 -18.3344 -18.3344 -18.2931 -18.2931 -18.2807 -18.2807 -15.8181 -15.8181 -15.7161 -15.7161 -9.2614 -9.2614 -9.1414 -9.1414 -3.7146 -3.7146 -3.6275 -3.6275 -3.3040 -3.3040 -3.0925 -3.0925 -2.8475 -2.8475 -2.0223 -2.0223 0.6255 0.6255 0.6814 0.6814 0.8394 0.8394 1.0547 1.0547 1.3677 1.3677 1.5053 1.5053 3.5311 3.5311 3.6972 3.6972 7.0723 7.0723 7.4707 7.4707 7.9091 7.9091 8.1294 8.1294 10.1689 10.1689 11.4739 11.4739 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 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 0.4001-0.3427 ( 7620 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2475 -19.2475 -19.2077 -19.2077 -18.5090 -18.5090 -18.4913 -18.4913 -18.3496 -18.3496 -18.3348 -18.3348 -18.3029 -18.3029 -18.2876 -18.2876 -15.7924 -15.7924 -15.7203 -15.7203 -9.2686 -9.2686 -9.1495 -9.1495 -3.7878 -3.7878 -3.5713 -3.5713 -3.1756 -3.1756 -2.9626 -2.9626 -2.8043 -2.8043 -2.3455 -2.3455 0.5483 0.5483 0.7575 0.7575 0.8984 0.8984 1.0682 1.0682 1.2577 1.2577 1.5007 1.5007 3.5835 3.5835 3.7064 3.7064 7.1072 7.1072 7.4575 7.4575 7.9123 7.9123 8.1580 8.1580 10.6767 10.6767 11.1540 11.1540 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 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 = 0.2000-0.0043-0.0713 ( 7630 PWs) bands (ev): -46.4628 -46.4628 -46.4613 -46.4613 -19.2651 -19.2651 -19.1480 -19.1480 -18.5276 -18.5276 -18.5012 -18.5012 -18.3623 -18.3623 -18.3421 -18.3421 -18.3255 -18.3255 -18.3156 -18.3156 -15.7245 -15.7245 -15.7193 -15.7193 -9.1685 -9.1685 -9.0539 -9.0539 -3.8180 -3.8180 -3.6718 -3.6718 -3.3619 -3.3619 -3.1924 -3.1924 -2.9818 -2.9818 -2.0504 -2.0504 0.5272 0.5272 0.5774 0.5774 0.9482 0.9482 1.0677 1.0677 1.2765 1.2765 1.4466 1.4466 3.5403 3.5403 3.7594 3.7594 7.4251 7.4251 7.7184 7.7184 8.1556 8.1556 8.5121 8.5121 9.8019 9.8019 12.1149 12.1149 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 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 = 0.2000-0.0043 0.1288 ( 7623 PWs) bands (ev): -46.4628 -46.4628 -46.4614 -46.4614 -19.2754 -19.2754 -19.1599 -19.1599 -18.5189 -18.5189 -18.4973 -18.4973 -18.3509 -18.3509 -18.3391 -18.3391 -18.3245 -18.3245 -18.3065 -18.3065 -15.7547 -15.7547 -15.7102 -15.7102 -9.1212 -9.1212 -9.0877 -9.0877 -3.7806 -3.7806 -3.6405 -3.6405 -3.4353 -3.4353 -3.2929 -3.2929 -2.9872 -2.9872 -1.9394 -1.9394 0.5650 0.5650 0.6152 0.6152 0.8978 0.8978 1.1891 1.1891 1.2668 1.2668 1.3548 1.3548 3.5068 3.5068 3.7371 3.7371 7.4776 7.4776 7.8195 7.8195 8.0365 8.0365 8.4032 8.4032 9.9182 9.9182 11.6335 11.6335 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 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 = 0.2000-0.0043-0.4715 ( 7615 PWs) bands (ev): -46.4623 -46.4623 -46.4618 -46.4618 -19.2536 -19.2536 -19.2045 -19.2045 -18.5091 -18.5091 -18.4991 -18.4991 -18.3469 -18.3469 -18.3406 -18.3406 -18.3073 -18.3073 -18.2970 -18.2970 -15.7743 -15.7743 -15.7119 -15.7119 -9.1388 -9.1388 -9.0573 -9.0573 -3.7246 -3.7246 -3.6321 -3.6321 -3.5227 -3.5227 -3.2286 -3.2286 -2.8274 -2.8274 -2.2395 -2.2395 0.6800 0.6800 0.7901 0.7901 0.8207 0.8207 1.0624 1.0624 1.2471 1.2471 1.3775 1.3775 3.5411 3.5411 3.6579 3.6579 7.6630 7.6630 7.9250 7.9250 8.0834 8.0834 8.1743 8.1743 10.4401 10.4401 10.7894 10.7894 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 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 = 0.2000-0.0043-0.2714 ( 7624 PWs) bands (ev): -46.4625 -46.4625 -46.4617 -46.4617 -19.2423 -19.2423 -19.1947 -19.1947 -18.5187 -18.5187 -18.5000 -18.5000 -18.3552 -18.3552 -18.3422 -18.3422 -18.3134 -18.3134 -18.3065 -18.3065 -15.7544 -15.7544 -15.7107 -15.7107 -9.1730 -9.1730 -9.0367 -9.0367 -3.7748 -3.7748 -3.6769 -3.6769 -3.4341 -3.4341 -3.1195 -3.1195 -2.7179 -2.7179 -2.4499 -2.4499 0.6017 0.6017 0.7230 0.7230 0.9481 0.9481 1.0552 1.0552 1.1146 1.1146 1.4879 1.4879 3.5827 3.5827 3.6721 3.6721 7.5736 7.5736 7.8126 7.8126 8.1452 8.1452 8.3783 8.3783 10.1303 10.1303 11.4531 11.4531 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 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 0.1958-0.1426 ( 7616 PWs) bands (ev): -46.4627 -46.4627 -46.4615 -46.4615 -19.2431 -19.2431 -19.1845 -19.1845 -18.5275 -18.5275 -18.4879 -18.4879 -18.3599 -18.3599 -18.3433 -18.3433 -18.3128 -18.3128 -18.2993 -18.2993 -15.7461 -15.7461 -15.7341 -15.7341 -9.2233 -9.2233 -9.1236 -9.1236 -3.7739 -3.7739 -3.5904 -3.5904 -3.1637 -3.1637 -3.1155 -3.1155 -2.7983 -2.7983 -2.3574 -2.3574 0.4538 0.4538 0.5545 0.5545 1.0647 1.0647 1.1466 1.1466 1.2578 1.2578 1.3820 1.3820 3.6459 3.6459 3.6603 3.6603 7.4430 7.4430 7.7675 7.7675 7.8646 7.8646 8.1686 8.1686 10.1881 10.1881 12.0542 12.0542 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 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 0.1958 0.0575 ( 7617 PWs) bands (ev): -46.4628 -46.4628 -46.4614 -46.4614 -19.2722 -19.2722 -19.1753 -19.1753 -18.5216 -18.5216 -18.4820 -18.4820 -18.3551 -18.3551 -18.3380 -18.3380 -18.3068 -18.3068 -18.2924 -18.2924 -15.7816 -15.7816 -15.7196 -15.7196 -9.1768 -9.1768 -9.1545 -9.1545 -3.7070 -3.7070 -3.5970 -3.5970 -3.3999 -3.3999 -3.1079 -3.1079 -2.9321 -2.9321 -2.0183 -2.0183 0.5050 0.5050 0.5564 0.5564 0.9128 0.9128 1.1996 1.1996 1.3188 1.3188 1.3990 1.3990 3.5690 3.5690 3.6898 3.6898 7.5859 7.5859 7.6629 7.6629 7.8930 7.8930 7.9177 7.9177 10.1749 10.1749 12.0754 12.0754 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 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 0.1958-0.5428 ( 7599 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2741 -19.2741 -19.1952 -19.1952 -18.5140 -18.5140 -18.4815 -18.4815 -18.3501 -18.3501 -18.3327 -18.3327 -18.2983 -18.2983 -18.2819 -18.2819 -15.8113 -15.8113 -15.7113 -15.7113 -9.2253 -9.2253 -9.0934 -9.0934 -3.7263 -3.7263 -3.6447 -3.6447 -3.3769 -3.3769 -3.0823 -3.0823 -2.9125 -2.9125 -2.0280 -2.0280 0.4831 0.4831 0.7334 0.7334 0.7835 0.7835 1.0748 1.0748 1.3869 1.3869 1.5093 1.5093 3.4991 3.4991 3.6788 3.6788 7.4223 7.4223 7.7657 7.7657 7.8205 7.8205 8.0327 8.0327 10.4811 10.4811 11.1622 11.1622 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 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 0.1958-0.3427 ( 7629 PWs) bands (ev): -46.4622 -46.4622 -46.4619 -46.4619 -19.2336 -19.2336 -19.2166 -19.2166 -18.5196 -18.5196 -18.4859 -18.4859 -18.3520 -18.3520 -18.3393 -18.3393 -18.3061 -18.3061 -18.2902 -18.2902 -15.7903 -15.7903 -15.7113 -15.7113 -9.2489 -9.2489 -9.0853 -9.0853 -3.7853 -3.7853 -3.6239 -3.6239 -3.2292 -3.2292 -3.0360 -3.0360 -2.7285 -2.7285 -2.4057 -2.4057 0.4558 0.4558 0.6323 0.6323 0.9629 0.9629 1.0876 1.0876 1.2913 1.2913 1.5098 1.5098 3.5420 3.5420 3.6825 3.6825 7.3560 7.3560 7.7972 7.7972 7.8194 7.8194 8.2479 8.2479 10.5300 10.5300 11.2581 11.2581 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 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 0.3958-0.2139 ( 7617 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2251 -19.2251 -19.1924 -19.1924 -18.5272 -18.5272 -18.4845 -18.4845 -18.3596 -18.3596 -18.3428 -18.3428 -18.3119 -18.3119 -18.2905 -18.2905 -15.7618 -15.7618 -15.7422 -15.7422 -9.3126 -9.3126 -9.2477 -9.2477 -3.6819 -3.6819 -3.4424 -3.4424 -3.0200 -3.0200 -2.9454 -2.9454 -2.7329 -2.7329 -2.4977 -2.4977 0.3819 0.3819 0.6919 0.6919 1.0297 1.0297 1.1610 1.1610 1.3008 1.3008 1.4572 1.4572 3.5754 3.5754 3.7776 3.7776 7.0390 7.0390 7.1618 7.1618 7.8070 7.8070 7.9162 7.9162 11.0695 11.0695 11.5240 11.5240 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 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 0.3958-0.0138 ( 7621 PWs) bands (ev): -46.4625 -46.4625 -46.4615 -46.4615 -19.2426 -19.2426 -19.1946 -19.1946 -18.5220 -18.5220 -18.4788 -18.4788 -18.3576 -18.3576 -18.3384 -18.3384 -18.3023 -18.3023 -18.2831 -18.2831 -15.7914 -15.7914 -15.7339 -15.7339 -9.2981 -9.2981 -9.2445 -9.2445 -3.5973 -3.5973 -3.5147 -3.5147 -3.1479 -3.1479 -2.9589 -2.9589 -2.8009 -2.8009 -2.3247 -2.3247 0.4604 0.4604 0.7617 0.7617 0.8987 0.8987 1.1889 1.1889 1.2031 1.2031 1.5391 1.5391 3.6513 3.6513 3.6894 3.6894 7.0859 7.0859 7.2744 7.2744 7.7413 7.7413 7.8074 7.8074 10.6467 10.6467 11.7777 11.7777 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 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 0.3958-0.6141 ( 7623 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2690 -19.2690 -19.1893 -19.1893 -18.5149 -18.5149 -18.4756 -18.4756 -18.3531 -18.3531 -18.3308 -18.3308 -18.2942 -18.2942 -18.2769 -18.2769 -15.8238 -15.8238 -15.7231 -15.7231 -9.3252 -9.3252 -9.2027 -9.2027 -3.6788 -3.6788 -3.4965 -3.4965 -3.2094 -3.2094 -3.0359 -3.0359 -2.8271 -2.8271 -2.0469 -2.0469 0.5091 0.5091 0.6752 0.6752 0.8629 0.8629 1.1221 1.1221 1.3857 1.3857 1.5499 1.5499 3.5453 3.5453 3.7029 3.7029 6.9882 6.9882 7.3835 7.3835 7.6496 7.6496 7.7962 7.7962 10.4429 10.4429 11.7745 11.7745 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 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 0.3958-0.4140 ( 7618 PWs) bands (ev): -46.4623 -46.4623 -46.4618 -46.4618 -19.2558 -19.2558 -19.1835 -19.1835 -18.5196 -18.5196 -18.4798 -18.4798 -18.3536 -18.3536 -18.3347 -18.3347 -18.3059 -18.3059 -18.2854 -18.2854 -15.8050 -15.8050 -15.7204 -15.7204 -9.3366 -9.3366 -9.2091 -9.2091 -3.7296 -3.7296 -3.4563 -3.4563 -3.1193 -3.1193 -2.9763 -2.9763 -2.8593 -2.8593 -2.1309 -2.1309 0.4090 0.4090 0.6466 0.6466 0.9493 0.9493 1.1819 1.1819 1.4069 1.4069 1.4828 1.4828 3.5031 3.5031 3.7585 3.7585 6.9440 6.9440 7.2354 7.2354 7.7200 7.7200 7.9341 7.9341 10.7269 10.7269 11.4642 11.4642 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 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 = 0.2000-0.4044 0.0713 ( 7611 PWs) bands (ev): -46.4625 -46.4625 -46.4616 -46.4616 -19.2477 -19.2477 -19.1486 -19.1486 -18.5251 -18.5251 -18.4985 -18.4985 -18.3594 -18.3594 -18.3434 -18.3434 -18.3228 -18.3228 -18.3029 -18.3029 -15.7510 -15.7510 -15.7303 -15.7303 -9.3185 -9.3185 -9.2567 -9.2567 -3.6259 -3.6259 -3.4755 -3.4755 -3.1768 -3.1768 -2.9700 -2.9700 -2.8629 -2.8629 -2.1732 -2.1732 0.3349 0.3349 0.8191 0.8191 0.9790 0.9790 1.1055 1.1055 1.3360 1.3360 1.5114 1.5114 3.4887 3.4887 3.8484 3.8484 6.8720 6.8720 7.1412 7.1412 7.7708 7.7708 7.9478 7.9478 10.6609 10.6609 11.8127 11.8127 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 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 = 0.2000-0.4044 0.2714 ( 7612 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2293 -19.2293 -19.1891 -19.1891 -18.5185 -18.5185 -18.4940 -18.4940 -18.3559 -18.3559 -18.3417 -18.3417 -18.3107 -18.3107 -18.2952 -18.2952 -15.7672 -15.7672 -15.7357 -15.7357 -9.3144 -9.3144 -9.2434 -9.2434 -3.5610 -3.5610 -3.4744 -3.4744 -3.2476 -3.2476 -2.9180 -2.9180 -2.6342 -2.6342 -2.5450 -2.5450 0.4977 0.4977 0.8623 0.8623 0.9680 0.9680 1.0203 1.0203 1.2322 1.2322 1.5418 1.5418 3.5812 3.5812 3.7551 3.7551 7.0037 7.0037 7.2746 7.2746 7.7214 7.7214 7.8663 7.8663 11.0875 11.0875 11.5646 11.5646 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 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 = 0.2000-0.4044-0.3290 ( 7611 PWs) bands (ev): -46.4623 -46.4623 -46.4618 -46.4618 -19.2449 -19.2449 -19.1950 -19.1950 -18.5107 -18.5107 -18.4901 -18.4901 -18.3515 -18.3515 -18.3355 -18.3355 -18.3006 -18.3006 -18.2909 -18.2909 -15.7938 -15.7938 -15.7308 -15.7308 -9.3069 -9.3069 -9.2348 -9.2348 -3.6227 -3.6227 -3.4469 -3.4469 -3.2090 -3.2090 -3.0029 -3.0029 -2.8466 -2.8466 -2.2546 -2.2546 0.6417 0.6417 0.7160 0.7160 0.9401 0.9401 1.1629 1.1629 1.2484 1.2484 1.4529 1.4529 3.5868 3.5868 3.6911 3.6911 7.0374 7.0374 7.4156 7.4156 7.6016 7.6016 7.8447 7.8447 10.6382 10.6382 11.6888 11.6889 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 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 = 0.2000-0.4044-0.1288 ( 7622 PWs) bands (ev): -46.4625 -46.4625 -46.4616 -46.4616 -19.2603 -19.2603 -19.1584 -19.1584 -18.5170 -18.5170 -18.4930 -18.4930 -18.3539 -18.3539 -18.3335 -18.3335 -18.3188 -18.3188 -18.2986 -18.2986 -15.7806 -15.7806 -15.7223 -15.7223 -9.3108 -9.3108 -9.2483 -9.2483 -3.6763 -3.6763 -3.4649 -3.4649 -3.1130 -3.1130 -3.0290 -3.0290 -2.9704 -2.9704 -2.0319 -2.0319 0.3978 0.3978 0.7967 0.7967 0.9484 0.9484 1.2511 1.2511 1.2930 1.2930 1.4368 1.4368 3.4758 3.4758 3.8028 3.8028 6.9360 6.9360 7.1888 7.1888 7.6635 7.6635 7.9736 7.9736 10.3965 10.3965 11.7595 11.7595 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 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 = 0.2000-0.2043-0.0000 ( 7624 PWs) bands (ev): -46.4628 -46.4628 -46.4614 -46.4614 -19.2634 -19.2634 -19.1295 -19.1295 -18.5285 -18.5285 -18.5063 -18.5063 -18.3599 -18.3599 -18.3495 -18.3495 -18.3291 -18.3291 -18.3151 -18.3151 -15.7295 -15.7295 -15.7145 -15.7145 -9.2339 -9.2339 -9.1379 -9.1379 -3.6271 -3.6271 -3.5700 -3.5700 -3.5256 -3.5256 -3.0521 -3.0521 -2.9915 -2.9915 -1.9682 -1.9682 0.4217 0.4217 0.6910 0.6910 0.9165 0.9165 1.0388 1.0388 1.3846 1.3846 1.5027 1.5027 3.4478 3.4478 3.8313 3.8313 7.0541 7.0541 7.6212 7.6212 8.0886 8.0886 8.1558 8.1558 10.0928 10.0928 11.9693 11.9693 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 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 = 0.2000-0.2043 0.2001 ( 7633 PWs) bands (ev): -46.4626 -46.4626 -46.4616 -46.4616 -19.2547 -19.2547 -19.1620 -19.1620 -18.5194 -18.5194 -18.5030 -18.5030 -18.3543 -18.3543 -18.3448 -18.3448 -18.3213 -18.3213 -18.3078 -18.3078 -15.7381 -15.7381 -15.7273 -15.7273 -9.2122 -9.2122 -9.1445 -9.1445 -3.6194 -3.6194 -3.5915 -3.5915 -3.4276 -3.4276 -3.1369 -3.1369 -2.8886 -2.8886 -2.1624 -2.1624 0.5346 0.5346 0.7841 0.7841 0.9082 0.9082 1.0559 1.0559 1.2990 1.2990 1.4315 1.4315 3.4906 3.4906 3.7578 3.7578 7.2975 7.2975 7.6818 7.6818 7.9268 7.9268 8.1653 8.1653 10.2551 10.2551 11.6320 11.6320 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 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 = 0.2000-0.2043-0.4003 ( 7642 PWs) bands (ev): -46.4621 -46.4621 -46.4621 -46.4621 -19.2198 -19.2198 -19.2196 -19.2196 -18.5090 -18.5090 -18.5032 -18.5032 -18.3500 -18.3500 -18.3436 -18.3436 -18.3043 -18.3043 -18.3039 -18.3039 -15.7437 -15.7437 -15.7433 -15.7433 -9.1709 -9.1709 -9.1708 -9.1708 -3.6039 -3.6039 -3.5885 -3.5885 -3.2944 -3.2944 -3.2908 -3.2908 -2.5750 -2.5750 -2.5627 -2.5627 0.7482 0.7482 0.7487 0.7487 1.0205 1.0205 1.0230 1.0230 1.2644 1.2644 1.2651 1.2651 3.6056 3.6056 3.6131 3.6131 7.6582 7.6582 7.6692 7.6692 7.9467 7.9467 7.9484 7.9484 10.8107 10.8107 10.8122 10.8122 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 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 = 0.2000-0.2043-0.2001 ( 7633 PWs) bands (ev): -46.4626 -46.4626 -46.4616 -46.4616 -19.2547 -19.2547 -19.1620 -19.1620 -18.5194 -18.5194 -18.5030 -18.5030 -18.3543 -18.3543 -18.3448 -18.3448 -18.3213 -18.3213 -18.3078 -18.3078 -15.7381 -15.7381 -15.7273 -15.7273 -9.2122 -9.2122 -9.1445 -9.1445 -3.6194 -3.6194 -3.5915 -3.5915 -3.4276 -3.4276 -3.1369 -3.1369 -2.8886 -2.8886 -2.1624 -2.1624 0.5346 0.5346 0.7841 0.7841 0.9082 0.9082 1.0559 1.0559 1.2990 1.2990 1.4315 1.4315 3.4906 3.4906 3.7578 3.7578 7.2975 7.2975 7.6818 7.6818 7.9268 7.9268 8.1653 8.1653 10.2551 10.2551 11.6320 11.6320 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 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 = 0.4000-0.0086-0.1426 ( 7624 PWs) bands (ev): -46.4626 -46.4626 -46.4615 -46.4615 -19.2468 -19.2468 -19.1869 -19.1869 -18.5169 -18.5169 -18.4936 -18.4936 -18.3571 -18.3571 -18.3348 -18.3348 -18.3145 -18.3145 -18.2951 -18.2951 -15.7497 -15.7497 -15.7415 -15.7415 -9.2507 -9.2507 -9.1821 -9.1821 -3.8277 -3.8277 -3.5411 -3.5411 -3.0664 -3.0664 -3.0069 -3.0069 -2.7533 -2.7533 -2.4365 -2.4365 0.5087 0.5087 0.6911 0.6911 1.0441 1.0441 1.0840 1.0840 1.2254 1.2254 1.4154 1.4154 3.5894 3.5894 3.7557 3.7557 7.2071 7.2071 7.3041 7.3041 7.8592 7.8592 8.2648 8.2648 10.4985 10.4985 11.5213 11.5213 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 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 = 0.4000-0.0086 0.0575 ( 7633 PWs) bands (ev): -46.4626 -46.4626 -46.4615 -46.4615 -19.2724 -19.2724 -19.1820 -19.1820 -18.5091 -18.5091 -18.4900 -18.4900 -18.3480 -18.3480 -18.3325 -18.3325 -18.3073 -18.3073 -18.2890 -18.2890 -15.7923 -15.7923 -15.7202 -15.7202 -9.2433 -9.2433 -9.1741 -9.1741 -3.7882 -3.7882 -3.5594 -3.5594 -3.2654 -3.2654 -3.0019 -3.0019 -2.9197 -2.9197 -2.0590 -2.0590 0.5311 0.5311 0.6924 0.6924 0.9048 0.9048 1.1207 1.1207 1.3368 1.3368 1.4270 1.4270 3.5366 3.5366 3.7476 3.7476 7.0957 7.0957 7.3937 7.3937 7.8486 7.8486 8.2447 8.2447 10.1242 10.1242 11.6226 11.6226 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 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 = 0.4000-0.0086-0.5428 ( 7636 PWs) bands (ev): -46.4625 -46.4625 -46.4617 -46.4617 -19.2768 -19.2768 -19.1984 -19.1984 -18.4999 -18.4999 -18.4909 -18.4909 -18.3410 -18.3410 -18.3344 -18.3344 -18.2931 -18.2931 -18.2807 -18.2807 -15.8181 -15.8181 -15.7161 -15.7161 -9.2614 -9.2614 -9.1414 -9.1414 -3.7146 -3.7146 -3.6275 -3.6275 -3.3040 -3.3040 -3.0925 -3.0925 -2.8475 -2.8475 -2.0223 -2.0223 0.6255 0.6255 0.6814 0.6814 0.8394 0.8394 1.0547 1.0547 1.3677 1.3677 1.5053 1.5053 3.5311 3.5311 3.6972 3.6972 7.0723 7.0723 7.4707 7.4707 7.9091 7.9091 8.1294 8.1294 10.1689 10.1689 11.4739 11.4739 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 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 = 0.4000-0.0086-0.3427 ( 7620 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2475 -19.2475 -19.2077 -19.2077 -18.5090 -18.5090 -18.4913 -18.4913 -18.3496 -18.3496 -18.3348 -18.3348 -18.3029 -18.3029 -18.2876 -18.2876 -15.7924 -15.7924 -15.7203 -15.7203 -9.2686 -9.2686 -9.1495 -9.1495 -3.7878 -3.7878 -3.5713 -3.5713 -3.1756 -3.1756 -2.9626 -2.9626 -2.8043 -2.8043 -2.3455 -2.3455 0.5483 0.5483 0.7575 0.7575 0.8984 0.8984 1.0682 1.0682 1.2577 1.2577 1.5007 1.5007 3.5835 3.5835 3.7064 3.7064 7.1072 7.1072 7.4575 7.4575 7.9123 7.9123 8.1580 8.1580 10.6767 10.6767 11.1540 11.1540 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 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 0.1915-0.2139 ( 7617 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2251 -19.2251 -19.1924 -19.1924 -18.5272 -18.5272 -18.4845 -18.4845 -18.3596 -18.3596 -18.3428 -18.3428 -18.3119 -18.3119 -18.2905 -18.2905 -15.7618 -15.7618 -15.7422 -15.7422 -9.3126 -9.3126 -9.2477 -9.2477 -3.6819 -3.6819 -3.4424 -3.4424 -3.0200 -3.0200 -2.9454 -2.9454 -2.7329 -2.7329 -2.4977 -2.4977 0.3819 0.3819 0.6919 0.6919 1.0297 1.0297 1.1610 1.1610 1.3008 1.3008 1.4572 1.4572 3.5754 3.5754 3.7776 3.7776 7.0390 7.0390 7.1618 7.1618 7.8070 7.8070 7.9162 7.9162 11.0695 11.0695 11.5240 11.5240 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 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 0.1915-0.0138 ( 7621 PWs) bands (ev): -46.4625 -46.4625 -46.4615 -46.4615 -19.2426 -19.2426 -19.1946 -19.1946 -18.5220 -18.5220 -18.4788 -18.4788 -18.3576 -18.3576 -18.3384 -18.3384 -18.3023 -18.3023 -18.2831 -18.2831 -15.7914 -15.7914 -15.7339 -15.7339 -9.2981 -9.2981 -9.2445 -9.2445 -3.5973 -3.5973 -3.5147 -3.5147 -3.1479 -3.1479 -2.9589 -2.9589 -2.8009 -2.8009 -2.3247 -2.3247 0.4604 0.4604 0.7617 0.7617 0.8987 0.8987 1.1889 1.1889 1.2031 1.2031 1.5391 1.5391 3.6513 3.6513 3.6894 3.6894 7.0859 7.0859 7.2744 7.2744 7.7413 7.7413 7.8074 7.8074 10.6467 10.6467 11.7777 11.7777 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 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 0.1915-0.6141 ( 7623 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2690 -19.2690 -19.1893 -19.1893 -18.5149 -18.5149 -18.4756 -18.4756 -18.3531 -18.3531 -18.3308 -18.3308 -18.2942 -18.2942 -18.2769 -18.2769 -15.8238 -15.8238 -15.7231 -15.7231 -9.3252 -9.3252 -9.2027 -9.2027 -3.6788 -3.6788 -3.4965 -3.4965 -3.2094 -3.2094 -3.0359 -3.0359 -2.8271 -2.8271 -2.0469 -2.0469 0.5091 0.5091 0.6752 0.6752 0.8629 0.8629 1.1221 1.1221 1.3857 1.3857 1.5499 1.5499 3.5453 3.5453 3.7029 3.7029 6.9882 6.9882 7.3835 7.3835 7.6496 7.6496 7.7962 7.7962 10.4429 10.4429 11.7745 11.7745 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 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 0.1915-0.4140 ( 7618 PWs) bands (ev): -46.4623 -46.4623 -46.4618 -46.4618 -19.2558 -19.2558 -19.1835 -19.1835 -18.5196 -18.5196 -18.4798 -18.4798 -18.3536 -18.3536 -18.3347 -18.3347 -18.3059 -18.3059 -18.2854 -18.2854 -15.8050 -15.8050 -15.7204 -15.7204 -9.3366 -9.3366 -9.2091 -9.2091 -3.7296 -3.7296 -3.4563 -3.4563 -3.1193 -3.1193 -2.9763 -2.9763 -2.8593 -2.8593 -2.1309 -2.1309 0.4090 0.4090 0.6466 0.6466 0.9493 0.9493 1.1819 1.1819 1.4069 1.4069 1.4828 1.4828 3.5031 3.5031 3.7585 3.7585 6.9440 6.9440 7.2354 7.2354 7.7200 7.7200 7.9341 7.9341 10.7269 10.7269 11.4642 11.4642 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 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 0.3915-0.2852 ( 7620 PWs) bands (ev): -46.4622 -46.4622 -46.4619 -46.4619 -19.2234 -19.2234 -19.1463 -19.1463 -18.5333 -18.5333 -18.4937 -18.4937 -18.3659 -18.3659 -18.3460 -18.3460 -18.3214 -18.3214 -18.2996 -18.2996 -15.7664 -15.7664 -15.7363 -15.7363 -9.4090 -9.4090 -9.3603 -9.3603 -3.4189 -3.4189 -3.2729 -3.2729 -3.0171 -3.0171 -2.9690 -2.9690 -2.9158 -2.9158 -2.2252 -2.2252 0.2168 0.2168 0.7784 0.7784 1.0855 1.0855 1.2660 1.2660 1.3427 1.3427 1.5416 1.5416 3.5337 3.5337 3.8786 3.8786 6.6497 6.6497 6.7053 6.7053 7.4930 7.4930 7.6604 7.6604 11.0477 11.0477 12.0191 12.0191 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 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 0.3915-0.0851 ( 7620 PWs) bands (ev): -46.4623 -46.4623 -46.4617 -46.4617 -19.2044 -19.2044 -19.1863 -19.1863 -18.5275 -18.5275 -18.4882 -18.4882 -18.3612 -18.3612 -18.3452 -18.3452 -18.3111 -18.3111 -18.2921 -18.2921 -15.7730 -15.7730 -15.7510 -15.7510 -9.3835 -9.3835 -9.3660 -9.3660 -3.3906 -3.3906 -3.3319 -3.3319 -2.9816 -2.9816 -2.9529 -2.9529 -2.6803 -2.6803 -2.5752 -2.5752 0.3727 0.3727 0.8268 0.8268 1.1033 1.1033 1.1414 1.1414 1.2395 1.2395 1.5504 1.5504 3.6214 3.6214 3.8084 3.8084 6.8186 6.8186 6.9443 6.9443 7.2291 7.2291 7.6137 7.6137 11.5411 11.5411 11.5460 11.5460 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 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 0.3915-0.6854 ( 7629 PWs) bands (ev): -46.4623 -46.4623 -46.4618 -46.4618 -19.2316 -19.2316 -19.1805 -19.1805 -18.5207 -18.5207 -18.4818 -18.4818 -18.3612 -18.3612 -18.3342 -18.3342 -18.3015 -18.3015 -18.2894 -18.2894 -15.8037 -15.8037 -15.7420 -15.7420 -9.4034 -9.4034 -9.3289 -9.3289 -3.5120 -3.5120 -3.3342 -3.3342 -3.0108 -3.0108 -2.9274 -2.9274 -2.8146 -2.8146 -2.3024 -2.3024 0.5785 0.5785 0.6431 0.6431 1.0192 1.0192 1.1919 1.1919 1.3336 1.3336 1.4832 1.4832 3.6477 3.6477 3.7250 3.7250 6.8788 6.8788 7.0809 7.0809 7.2790 7.2790 7.3541 7.3541 10.9083 10.9083 11.8801 11.8801 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 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 0.3915-0.4853 ( 7599 PWs) bands (ev): -46.4621 -46.4621 -46.4619 -46.4619 -19.2410 -19.2410 -19.1509 -19.1509 -18.5261 -18.5261 -18.4857 -18.4857 -18.3648 -18.3648 -18.3316 -18.3316 -18.3171 -18.3171 -18.2971 -18.2971 -15.7945 -15.7945 -15.7296 -15.7296 -9.4198 -9.4198 -9.3324 -9.3324 -3.5223 -3.5223 -3.3096 -3.3096 -3.0902 -3.0902 -2.9289 -2.9289 -2.8592 -2.8592 -2.0966 -2.0966 0.3209 0.3209 0.6981 0.6981 1.0675 1.0675 1.2993 1.2993 1.3643 1.3643 1.4957 1.4957 3.5287 3.5287 3.8267 3.8267 6.6569 6.6569 6.8492 6.8492 7.3823 7.3823 7.6059 7.6059 10.7151 10.7151 12.0717 12.0717 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 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 = 0.4000-0.4087-0.0000 ( 7608 PWs) bands (ev): -46.4623 -46.4623 -46.4617 -46.4617 -19.2322 -19.2322 -19.1232 -19.1232 -18.5251 -18.5251 -18.5125 -18.5125 -18.3595 -18.3595 -18.3510 -18.3510 -18.3287 -18.3287 -18.3061 -18.3061 -15.7596 -15.7596 -15.7290 -15.7290 -9.4127 -9.4127 -9.3656 -9.3656 -3.3788 -3.3788 -3.2929 -3.2929 -3.1510 -3.1510 -2.9728 -2.9728 -2.9112 -2.9112 -2.0904 -2.0904 0.1945 0.1945 0.8427 0.8427 1.1052 1.1052 1.1534 1.1534 1.4734 1.4734 1.5015 1.5015 3.4961 3.4961 3.9089 3.9089 6.5505 6.5505 6.7019 6.7019 7.4899 7.4899 7.6591 7.6591 10.7688 10.7688 11.9286 11.9286 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 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 = 0.4000-0.4087 0.2001 ( 7608 PWs) bands (ev): -46.4622 -46.4622 -46.4618 -46.4618 -19.2270 -19.2270 -19.1513 -19.1513 -18.5172 -18.5172 -18.5066 -18.5066 -18.3568 -18.3568 -18.3441 -18.3441 -18.3202 -18.3202 -18.3011 -18.3011 -15.7660 -15.7660 -15.7442 -15.7442 -9.3965 -9.3965 -9.3629 -9.3629 -3.4049 -3.4049 -3.3363 -3.3363 -3.0561 -3.0561 -2.9414 -2.9414 -2.8786 -2.8786 -2.2585 -2.2585 0.3492 0.3492 0.8232 0.8232 1.0839 1.0839 1.2047 1.2047 1.3663 1.3663 1.4493 1.4493 3.5531 3.5531 3.8447 3.8447 6.7253 6.7253 6.8571 6.8571 7.3124 7.3124 7.6171 7.6171 10.9666 10.9666 11.8573 11.8573 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 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 = 0.4000-0.4087-0.4003 ( 7618 PWs) bands (ev): -46.4620 -46.4620 -46.4620 -46.4620 -19.2001 -19.2001 -19.2000 -19.2000 -18.5080 -18.5080 -18.5042 -18.5042 -18.3504 -18.3504 -18.3459 -18.3459 -18.3013 -18.3013 -18.3007 -18.3007 -15.7660 -15.7660 -15.7658 -15.7658 -9.3702 -9.3702 -9.3702 -9.3702 -3.4049 -3.4049 -3.3931 -3.3931 -2.9643 -2.9643 -2.9614 -2.9614 -2.6191 -2.6191 -2.6102 -2.6102 0.6588 0.6588 0.6589 0.6589 1.1501 1.1501 1.1512 1.1512 1.3310 1.3310 1.3312 1.3312 3.6941 3.6941 3.6993 3.6993 6.9825 6.9825 6.9904 6.9904 7.3239 7.3239 7.3239 7.3239 11.4532 11.4532 11.4573 11.4573 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 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 = 0.4000-0.4087-0.2001 ( 7608 PWs) bands (ev): -46.4622 -46.4622 -46.4618 -46.4618 -19.2270 -19.2270 -19.1513 -19.1513 -18.5172 -18.5172 -18.5066 -18.5066 -18.3568 -18.3568 -18.3441 -18.3441 -18.3202 -18.3202 -18.3011 -18.3011 -15.7660 -15.7660 -15.7442 -15.7442 -9.3965 -9.3965 -9.3629 -9.3629 -3.4049 -3.4049 -3.3363 -3.3363 -3.0561 -3.0561 -2.9414 -2.9414 -2.8786 -2.8786 -2.2585 -2.2585 0.3492 0.3492 0.8232 0.8232 1.0839 1.0839 1.2047 1.2047 1.3663 1.3663 1.4493 1.4493 3.5531 3.5531 3.8447 3.8447 6.7253 6.7253 6.8571 6.8571 7.3124 7.3124 7.6171 7.6171 10.9666 10.9666 11.8573 11.8573 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 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 = 0.4000-0.2086-0.0713 ( 7611 PWs) bands (ev): -46.4625 -46.4625 -46.4616 -46.4616 -19.2477 -19.2477 -19.1486 -19.1486 -18.5251 -18.5251 -18.4985 -18.4985 -18.3594 -18.3594 -18.3434 -18.3434 -18.3228 -18.3228 -18.3029 -18.3029 -15.7510 -15.7510 -15.7303 -15.7303 -9.3185 -9.3185 -9.2567 -9.2567 -3.6259 -3.6259 -3.4755 -3.4755 -3.1768 -3.1768 -2.9700 -2.9700 -2.8629 -2.8629 -2.1732 -2.1732 0.3349 0.3349 0.8191 0.8191 0.9790 0.9790 1.1055 1.1055 1.3360 1.3360 1.5114 1.5114 3.4887 3.4887 3.8484 3.8484 6.8720 6.8720 7.1412 7.1412 7.7708 7.7708 7.9478 7.9478 10.6609 10.6609 11.8127 11.8127 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 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 = 0.4000-0.2086 0.1288 ( 7622 PWs) bands (ev): -46.4625 -46.4625 -46.4616 -46.4616 -19.2603 -19.2603 -19.1584 -19.1584 -18.5170 -18.5170 -18.4930 -18.4930 -18.3539 -18.3539 -18.3335 -18.3335 -18.3188 -18.3188 -18.2986 -18.2986 -15.7806 -15.7806 -15.7223 -15.7223 -9.3108 -9.3108 -9.2483 -9.2483 -3.6763 -3.6763 -3.4649 -3.4649 -3.1130 -3.1130 -3.0290 -3.0290 -2.9704 -2.9704 -2.0319 -2.0319 0.3978 0.3978 0.7967 0.7967 0.9484 0.9484 1.2511 1.2511 1.2930 1.2930 1.4368 1.4368 3.4758 3.4758 3.8028 3.8028 6.9360 6.9360 7.1888 7.1888 7.6635 7.6635 7.9736 7.9736 10.3965 10.3965 11.7595 11.7595 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 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 = 0.4000-0.2086-0.4715 ( 7611 PWs) bands (ev): -46.4623 -46.4623 -46.4618 -46.4618 -19.2449 -19.2449 -19.1950 -19.1950 -18.5107 -18.5107 -18.4901 -18.4901 -18.3515 -18.3515 -18.3355 -18.3355 -18.3006 -18.3006 -18.2909 -18.2909 -15.7938 -15.7938 -15.7308 -15.7308 -9.3069 -9.3069 -9.2348 -9.2348 -3.6227 -3.6227 -3.4469 -3.4469 -3.2090 -3.2090 -3.0029 -3.0029 -2.8466 -2.8466 -2.2545 -2.2545 0.6417 0.6417 0.7160 0.7160 0.9401 0.9401 1.1629 1.1629 1.2484 1.2484 1.4529 1.4529 3.5868 3.5868 3.6911 3.6911 7.0374 7.0374 7.4156 7.4156 7.6016 7.6016 7.8447 7.8447 10.6382 10.6382 11.6888 11.6889 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 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 = 0.4000-0.2086-0.2714 ( 7612 PWs) bands (ev): -46.4624 -46.4624 -46.4617 -46.4617 -19.2293 -19.2293 -19.1891 -19.1891 -18.5185 -18.5185 -18.4940 -18.4940 -18.3559 -18.3559 -18.3417 -18.3417 -18.3107 -18.3107 -18.2952 -18.2952 -15.7672 -15.7672 -15.7357 -15.7357 -9.3144 -9.3144 -9.2434 -9.2434 -3.5610 -3.5610 -3.4744 -3.4744 -3.2476 -3.2476 -2.9180 -2.9180 -2.6342 -2.6342 -2.5450 -2.5450 0.4977 0.4977 0.8623 0.8623 0.9680 0.9680 1.0203 1.0203 1.2322 1.2322 1.5418 1.5418 3.5812 3.5812 3.7551 3.7551 7.0037 7.0037 7.2746 7.2746 7.7214 7.7214 7.8663 7.8663 11.0875 11.0875 11.5646 11.5646 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 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 5.0806 ev ! total energy = -393.27794354 Ry Harris-Foulkes estimate = -393.27794354 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.87686531 Ry hartree contribution = 138.81904420 Ry xc contribution = -81.23906703 Ry ewald contribution = -220.98105540 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaClO2.save init_run : 2.84s CPU 3.25s WALL ( 1 calls) electrons : 125.54s CPU 128.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.62s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 109.93s CPU 112.44s WALL ( 12 calls) sum_band : 14.74s CPU 14.91s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 0.77s CPU 0.80s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.45s WALL ( 1275 calls) cegterg : 105.58s CPU 106.84s WALL ( 612 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.72s WALL ( 612 calls) addusdens : 0.58s CPU 0.59s WALL ( 12 calls) Called by *egterg: h_psi : 65.36s CPU 66.11s WALL ( 2868 calls) s_psi : 3.70s CPU 3.70s WALL ( 2868 calls) g_psi : 0.17s CPU 0.20s WALL ( 2205 calls) cdiaghg : 24.56s CPU 24.59s WALL ( 2817 calls) cegterg:over : 4.71s CPU 4.55s WALL ( 2205 calls) cegterg:upda : 4.08s CPU 4.48s WALL ( 2205 calls) cegterg:last : 1.17s CPU 1.28s WALL ( 612 calls) cdiaghg:chol : 1.36s CPU 1.45s WALL ( 2817 calls) cdiaghg:inve : 0.98s CPU 0.96s WALL ( 2817 calls) cdiaghg:para : 1.55s CPU 1.63s WALL ( 5634 calls) Called by h_psi: h_psi:vloc : 56.48s CPU 57.33s WALL ( 2868 calls) h_psi:vnl : 8.51s CPU 8.41s WALL ( 2868 calls) add_vuspsi : 4.14s CPU 4.03s WALL ( 2868 calls) General routines calbec : 5.88s CPU 5.85s WALL ( 3480 calls) fft : 0.11s CPU 0.11s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 63.31s CPU 64.11s WALL ( 551036 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 22.78s CPU 23.21s WALL ( 551523 calls) PWSCF : 2m14.17s CPU 2m21.16s WALL This run was terminated on: 17: 6:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=