Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:22: 7 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 64 53 14 3234 2421 354 Max 65 54 15 3239 2441 363 Sum 4653 3855 1079 233019 175259 25895 bravais-lattice index = 14 lattice parameter (alat) = 15.7640 a.u. unit-cell volume = 2364.9437 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 15.764049 celldm(2)= 1.000000 celldm(3)= 0.831757 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.687899 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.687899 0.725806 0.000000 ) a(3) = ( 0.000000 0.000000 0.831757 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.947772 -0.000000 ) b(2) = ( 0.000000 1.377778 -0.000000 ) b(3) = ( 0.000000 0.000000 1.202274 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.1560505 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3629032 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.1560505 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3629032 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 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 0.3005684), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.6011368), wk = 0.0100000 k( 4) = ( 0.0000000 0.2755556 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2755556 0.3005684), wk = 0.0400000 k( 6) = ( 0.0000000 0.2755556 -0.6011368), wk = 0.0200000 k( 7) = ( 0.0000000 0.5511111 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.5511111 0.3005684), wk = 0.0400000 k( 9) = ( 0.0000000 0.5511111 -0.6011368), wk = 0.0200000 k( 10) = ( 0.2000000 0.1895544 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.1895544 0.3005684), wk = 0.0400000 k( 12) = ( 0.2000000 0.1895544 -0.6011368), wk = 0.0200000 k( 13) = ( 0.2000000 0.4651099 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.4651099 0.3005684), wk = 0.0400000 k( 15) = ( 0.2000000 0.4651099 -0.6011368), wk = 0.0200000 k( 16) = ( 0.2000000 0.7406655 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.7406655 0.3005684), wk = 0.0400000 k( 18) = ( 0.2000000 0.7406655 -0.6011368), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3615567 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3615567 0.3005684), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3615567 -0.6011368), wk = 0.0200000 k( 22) = ( 0.2000000 -0.0860012 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.0860012 0.3005684), wk = 0.0400000 k( 24) = ( 0.2000000 -0.0860012 -0.6011368), wk = 0.0200000 k( 25) = ( 0.4000000 0.3791088 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.3791088 0.3005684), wk = 0.0400000 k( 27) = ( 0.4000000 0.3791088 -0.6011368), wk = 0.0200000 k( 28) = ( 0.4000000 0.6546643 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.6546643 0.3005684), wk = 0.0400000 k( 30) = ( 0.4000000 0.6546643 -0.6011368), wk = 0.0200000 k( 31) = ( 0.4000000 0.9302199 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.9302199 0.3005684), wk = 0.0400000 k( 33) = ( 0.4000000 0.9302199 -0.6011368), wk = 0.0200000 k( 34) = ( 0.4000000 -0.1720023 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.1720023 0.3005684), wk = 0.0400000 k( 36) = ( 0.4000000 -0.1720023 -0.6011368), wk = 0.0200000 k( 37) = ( 0.4000000 0.1035532 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 0.1035532 0.3005684), wk = 0.0400000 k( 39) = ( 0.4000000 0.1035532 -0.6011368), 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 = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 233019 G-vectors FFT dimensions: ( 96, 96, 75) Smooth grid: 175259 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 632, 84) NL pseudopotentials 0.95 Mb ( 316, 196) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.02 Mb ( 3239) G-vector shells 0.01 Mb ( 1619) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 632, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.50 Mb ( 196, 2, 84) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 69.91926, renormalised to 70.00000 Starting wfc are 76 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 8.1 secs per-process dynamical memory: 91.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 31.1 secs total energy = -509.47809187 Ry Harris-Foulkes estimate = -511.75605715 Ry estimated scf accuracy < 2.72540757 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 5.5 total cpu time spent up to now is 55.4 secs total energy = -505.22425976 Ry Harris-Foulkes estimate = -515.28462593 Ry estimated scf accuracy < 40.75680307 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 5.0 total cpu time spent up to now is 80.1 secs total energy = -511.20901176 Ry Harris-Foulkes estimate = -511.32922946 Ry estimated scf accuracy < 0.75107145 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 1.5 total cpu time spent up to now is 94.3 secs total energy = -511.21349877 Ry Harris-Foulkes estimate = -511.22797284 Ry estimated scf accuracy < 0.42655915 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 108.2 secs total energy = -511.17170267 Ry Harris-Foulkes estimate = -511.21514934 Ry estimated scf accuracy < 0.38714179 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 122.0 secs total energy = -511.07764109 Ry Harris-Foulkes estimate = -511.17517255 Ry estimated scf accuracy < 0.25924042 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 3.4 total cpu time spent up to now is 139.9 secs total energy = -511.11233856 Ry Harris-Foulkes estimate = -511.11361498 Ry estimated scf accuracy < 0.01035536 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 8.2 total cpu time spent up to now is 165.3 secs total energy = -511.11213118 Ry Harris-Foulkes estimate = -511.11364604 Ry estimated scf accuracy < 0.00627403 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-06, avg # of iterations = 2.3 total cpu time spent up to now is 180.4 secs total energy = -511.11143451 Ry Harris-Foulkes estimate = -511.11250626 Ry estimated scf accuracy < 0.00247513 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 5.0 total cpu time spent up to now is 203.2 secs total energy = -511.11194370 Ry Harris-Foulkes estimate = -511.11207366 Ry estimated scf accuracy < 0.00032863 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 3.5 total cpu time spent up to now is 222.0 secs total energy = -511.11198768 Ry Harris-Foulkes estimate = -511.11199198 Ry estimated scf accuracy < 0.00001425 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 4.1 total cpu time spent up to now is 242.6 secs total energy = -511.11199714 Ry Harris-Foulkes estimate = -511.11199808 Ry estimated scf accuracy < 0.00000427 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 1.2 total cpu time spent up to now is 256.5 secs total energy = -511.11199680 Ry Harris-Foulkes estimate = -511.11199734 Ry estimated scf accuracy < 0.00000148 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 4.0 total cpu time spent up to now is 276.2 secs total energy = -511.11199755 Ry Harris-Foulkes estimate = -511.11199774 Ry estimated scf accuracy < 0.00000126 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 1.1 total cpu time spent up to now is 290.0 secs total energy = -511.11199734 Ry Harris-Foulkes estimate = -511.11199756 Ry estimated scf accuracy < 0.00000078 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 307.9 secs total energy = -511.11199751 Ry Harris-Foulkes estimate = -511.11199751 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 3.2 total cpu time spent up to now is 326.2 secs total energy = -511.11199751 Ry Harris-Foulkes estimate = -511.11199751 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 342.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21931 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7035 -23.7035 -23.6139 -23.6139 -23.5984 -23.5984 -23.5939 -23.5939 -20.2500 -20.2500 -20.2486 -20.2486 -20.0748 -20.0748 -20.0739 -20.0739 -20.0681 -20.0681 -20.0660 -20.0660 -13.5252 -13.5252 -13.4584 -13.4584 -10.4035 -10.4035 -10.1739 -10.1739 -10.0960 -10.0960 -10.0243 -10.0243 -8.5125 -8.5125 -8.3842 -8.3842 -8.3362 -8.3362 -8.2824 -8.2824 -8.1227 -8.1227 -8.0814 -8.0814 -7.8454 -7.8454 -7.6596 -7.6596 1.1807 1.1807 1.2268 1.2268 1.2661 1.2661 1.4081 1.4081 1.4196 1.4196 1.5585 1.5585 2.3692 2.3692 4.8450 4.8450 5.1199 5.1199 5.1317 5.1317 5.2292 5.2292 5.2479 5.2479 5.3659 5.3659 5.5206 5.5206 6.1955 6.1955 7.0337 7.0338 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.3006 ( 21906 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7020 -23.7020 -23.6136 -23.6136 -23.5999 -23.5999 -23.5941 -23.5941 -20.2500 -20.2500 -20.2486 -20.2486 -20.0748 -20.0748 -20.0739 -20.0739 -20.0681 -20.0681 -20.0660 -20.0660 -13.5248 -13.5248 -13.4581 -13.4581 -10.3996 -10.3996 -10.1846 -10.1846 -10.0995 -10.0995 -10.0194 -10.0194 -8.5082 -8.5082 -8.3799 -8.3799 -8.3453 -8.3453 -8.2736 -8.2736 -8.1419 -8.1419 -8.0862 -8.0862 -7.8359 -7.8359 -7.6490 -7.6490 1.1731 1.1731 1.2259 1.2259 1.2744 1.2744 1.4150 1.4150 1.4180 1.4180 1.5460 1.5460 2.6487 2.6487 4.2522 4.2522 4.9437 4.9437 5.0247 5.0247 5.4981 5.4981 5.6421 5.6421 5.6699 5.6699 5.8710 5.8710 6.3350 6.3350 6.5787 6.5787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6011 ( 21898 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7006 -23.7006 -23.6134 -23.6134 -23.6015 -23.6015 -23.5943 -23.5943 -20.2499 -20.2499 -20.2487 -20.2487 -20.0748 -20.0748 -20.0739 -20.0739 -20.0680 -20.0680 -20.0661 -20.0661 -13.5244 -13.5244 -13.4577 -13.4577 -10.3953 -10.3953 -10.1952 -10.1952 -10.1030 -10.1030 -10.0150 -10.0150 -8.5054 -8.5054 -8.3669 -8.3669 -8.3582 -8.3582 -8.2661 -8.2661 -8.1644 -8.1644 -8.0890 -8.0890 -7.8267 -7.8267 -7.6390 -7.6390 1.1498 1.1498 1.2559 1.2559 1.2743 1.2743 1.4117 1.4117 1.4275 1.4275 1.5313 1.5313 3.3307 3.3307 3.3868 3.3868 4.9373 4.9373 5.0377 5.0377 5.8468 5.8468 5.8654 5.8654 6.0168 6.0168 6.0182 6.0182 6.1361 6.1361 6.4590 6.4591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2756-0.0000 ( 21882 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6950 -23.6950 -23.6225 -23.6225 -23.5980 -23.5980 -23.5943 -23.5943 -20.2498 -20.2498 -20.2487 -20.2487 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5188 -13.5188 -13.4648 -13.4648 -10.3995 -10.3995 -10.2262 -10.2262 -10.0677 -10.0677 -9.9976 -9.9976 -8.4904 -8.4904 -8.3962 -8.3962 -8.3797 -8.3797 -8.2464 -8.2464 -8.1215 -8.1215 -8.1111 -8.1111 -7.8234 -7.8234 -7.6649 -7.6649 1.2096 1.2096 1.2523 1.2523 1.2863 1.2863 1.3968 1.3968 1.4095 1.4095 1.4739 1.4739 2.6316 2.6316 4.4904 4.4904 4.7773 4.7773 5.0606 5.0606 5.2703 5.2703 5.4379 5.4379 5.5309 5.5309 5.6944 5.6944 6.3622 6.3622 6.7142 6.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 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 0.2756 0.3006 ( 21917 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6937 -23.6937 -23.6222 -23.6222 -23.5993 -23.5993 -23.5947 -23.5947 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5187 -13.5187 -13.4647 -13.4647 -10.3965 -10.3965 -10.2330 -10.2330 -10.0701 -10.0701 -9.9950 -9.9950 -8.4901 -8.4901 -8.3973 -8.3973 -8.3768 -8.3768 -8.2411 -8.2411 -8.1321 -8.1321 -8.1129 -8.1129 -7.8185 -7.8185 -7.6625 -7.6625 1.2043 1.2043 1.2564 1.2564 1.2917 1.2917 1.3942 1.3942 1.4058 1.4058 1.4958 1.4958 2.8651 2.8651 4.2508 4.2508 4.7232 4.7232 4.9966 4.9966 5.1652 5.1652 5.4867 5.4867 5.7670 5.7670 6.0235 6.0235 6.1780 6.1780 6.6775 6.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3076 0.3076 0.0000 0.0000 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 0.2756-0.6011 ( 21910 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6923 -23.6923 -23.6218 -23.6218 -23.6008 -23.6008 -23.5950 -23.5950 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0663 -20.0663 -13.5185 -13.5185 -13.4646 -13.4646 -10.3932 -10.3932 -10.2400 -10.2400 -10.0721 -10.0721 -9.9928 -9.9928 -8.4907 -8.4907 -8.4006 -8.4006 -8.3694 -8.3694 -8.2356 -8.2356 -8.1462 -8.1462 -8.1129 -8.1129 -7.8136 -7.8136 -7.6600 -7.6600 1.1942 1.1942 1.2673 1.2673 1.2996 1.2996 1.3940 1.3940 1.4053 1.4053 1.5068 1.5068 3.4296 3.4296 3.5697 3.5697 4.6832 4.6832 5.1070 5.1070 5.2839 5.2839 5.5028 5.5028 5.6097 5.6097 6.1247 6.1247 6.6312 6.6313 6.6499 6.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8938 0.8938 0.0000 0.0000 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 0.5511-0.0000 ( 21883 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6728 -23.6728 -23.6451 -23.6451 -23.5968 -23.5968 -23.5954 -23.5954 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5021 -13.5021 -13.4815 -13.4815 -10.3729 -10.3729 -10.3107 -10.3107 -10.0134 -10.0134 -9.9828 -9.9828 -8.4638 -8.4638 -8.4343 -8.4343 -8.3589 -8.3589 -8.2650 -8.2650 -8.1482 -8.1482 -8.1177 -8.1177 -7.7626 -7.7626 -7.6982 -7.6982 1.2537 1.2537 1.3021 1.3021 1.3251 1.3251 1.3501 1.3501 1.3857 1.3857 1.4134 1.4134 3.1982 3.1982 3.8303 3.8303 4.7137 4.7137 4.8491 4.8491 5.3847 5.3847 5.4782 5.4782 5.7118 5.7118 5.7889 5.7889 6.4077 6.4077 6.6285 6.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4730 0.4730 0.0000 0.0000 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 0.5511 0.3006 ( 21897 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6718 -23.6718 -23.6444 -23.6444 -23.5979 -23.5979 -23.5961 -23.5961 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5024 -13.5024 -13.4818 -13.4818 -10.3722 -10.3722 -10.3130 -10.3130 -10.0141 -10.0141 -9.9810 -9.9810 -8.4719 -8.4719 -8.4432 -8.4432 -8.3406 -8.3406 -8.2518 -8.2518 -8.1476 -8.1476 -8.1226 -8.1226 -7.7671 -7.7671 -7.7050 -7.7050 1.2615 1.2615 1.3033 1.3033 1.3311 1.3311 1.3585 1.3585 1.3788 1.3788 1.4335 1.4335 3.3624 3.3624 3.9255 3.9255 4.6512 4.6512 4.7200 4.7200 5.0702 5.0702 5.3041 5.3041 5.7760 5.7760 5.9772 5.9772 6.4804 6.4804 6.7709 6.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.3602 0.3602 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 0.5511-0.6011 ( 21928 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6707 -23.6707 -23.6437 -23.6437 -23.5990 -23.5990 -23.5968 -23.5968 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5027 -13.5027 -13.4821 -13.4821 -10.3711 -10.3711 -10.3157 -10.3157 -10.0135 -10.0135 -9.9804 -9.9804 -8.4775 -8.4775 -8.4519 -8.4519 -8.3241 -8.3241 -8.2384 -8.2384 -8.1473 -8.1473 -8.1283 -8.1283 -7.7716 -7.7716 -7.7121 -7.7121 1.2684 1.2684 1.3068 1.3068 1.3283 1.3283 1.3619 1.3619 1.3876 1.3876 1.4502 1.4502 3.7091 3.7091 3.9472 3.9472 4.3649 4.3649 4.4303 4.4303 5.2054 5.2054 5.2482 5.2482 5.7529 5.7529 5.9885 5.9885 6.7610 6.7610 6.9090 6.9090 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 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 0.1896-0.0000 ( 21882 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6950 -23.6950 -23.6225 -23.6225 -23.5980 -23.5980 -23.5943 -23.5943 -20.2498 -20.2498 -20.2487 -20.2487 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5188 -13.5188 -13.4648 -13.4648 -10.3995 -10.3995 -10.2262 -10.2262 -10.0677 -10.0677 -9.9976 -9.9976 -8.4904 -8.4904 -8.3962 -8.3962 -8.3797 -8.3797 -8.2464 -8.2464 -8.1215 -8.1215 -8.1111 -8.1111 -7.8234 -7.8234 -7.6649 -7.6649 1.2096 1.2096 1.2523 1.2523 1.2863 1.2863 1.3968 1.3968 1.4095 1.4095 1.4739 1.4739 2.6316 2.6316 4.4904 4.4904 4.7773 4.7773 5.0606 5.0606 5.2703 5.2703 5.4379 5.4379 5.5309 5.5309 5.6944 5.6944 6.3622 6.3622 6.7143 6.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0000 0.0000 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 0.1896 0.3006 ( 21917 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6937 -23.6937 -23.6222 -23.6222 -23.5993 -23.5993 -23.5947 -23.5947 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5187 -13.5187 -13.4647 -13.4647 -10.3965 -10.3965 -10.2330 -10.2330 -10.0701 -10.0701 -9.9950 -9.9950 -8.4901 -8.4901 -8.3973 -8.3973 -8.3768 -8.3768 -8.2411 -8.2411 -8.1321 -8.1321 -8.1129 -8.1129 -7.8185 -7.8185 -7.6625 -7.6625 1.2043 1.2043 1.2564 1.2564 1.2917 1.2917 1.3942 1.3942 1.4058 1.4058 1.4958 1.4958 2.8651 2.8651 4.2508 4.2508 4.7232 4.7232 4.9966 4.9966 5.1652 5.1652 5.4867 5.4867 5.7670 5.7670 6.0235 6.0235 6.1780 6.1780 6.6774 6.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3076 0.3076 0.0000 0.0000 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 0.1896-0.6011 ( 21910 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6923 -23.6923 -23.6218 -23.6218 -23.6008 -23.6008 -23.5950 -23.5950 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0663 -20.0663 -13.5185 -13.5185 -13.4646 -13.4646 -10.3932 -10.3932 -10.2400 -10.2400 -10.0721 -10.0721 -9.9928 -9.9928 -8.4907 -8.4907 -8.4006 -8.4006 -8.3694 -8.3694 -8.2356 -8.2356 -8.1462 -8.1462 -8.1129 -8.1129 -7.8136 -7.8136 -7.6600 -7.6600 1.1942 1.1942 1.2673 1.2673 1.2996 1.2996 1.3940 1.3940 1.4053 1.4053 1.5068 1.5068 3.4296 3.4296 3.5697 3.5697 4.6832 4.6832 5.1070 5.1070 5.2839 5.2839 5.5028 5.5028 5.6097 5.6097 6.1247 6.1247 6.6312 6.6312 6.6499 6.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8938 0.8938 0.0000 0.0000 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 0.4651-0.0000 ( 21928 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6733 -23.6733 -23.6446 -23.6446 -23.5974 -23.5974 -23.5949 -23.5949 -20.2495 -20.2495 -20.2491 -20.2491 -20.0746 -20.0746 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5025 -13.5025 -13.4812 -13.4812 -10.3740 -10.3740 -10.3089 -10.3089 -10.0167 -10.0167 -9.9799 -9.9799 -8.4603 -8.4603 -8.4359 -8.4359 -8.3636 -8.3636 -8.2610 -8.2610 -8.1544 -8.1544 -8.1113 -8.1113 -7.7610 -7.7610 -7.7016 -7.7016 1.2591 1.2591 1.2984 1.2984 1.3297 1.3297 1.3555 1.3555 1.3879 1.3879 1.4007 1.4007 3.1098 3.1098 3.9013 3.9013 4.6804 4.6804 5.2405 5.2405 5.2906 5.2906 5.4285 5.4285 5.5323 5.5323 5.8577 5.8577 6.2572 6.2572 6.4859 6.4859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9122 0.9122 0.0000 0.0000 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 0.4651 0.3006 ( 21932 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6723 -23.6723 -23.6439 -23.6439 -23.5984 -23.5984 -23.5955 -23.5955 -20.2495 -20.2495 -20.2491 -20.2491 -20.0746 -20.0746 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5028 -13.5028 -13.4815 -13.4815 -10.3733 -10.3733 -10.3112 -10.3112 -10.0173 -10.0173 -9.9782 -9.9782 -8.4685 -8.4685 -8.4451 -8.4451 -8.3451 -8.3451 -8.2475 -8.2475 -8.1541 -8.1541 -8.1159 -8.1159 -7.7654 -7.7654 -7.7085 -7.7085 1.2647 1.2647 1.2995 1.2995 1.3303 1.3303 1.3645 1.3645 1.3880 1.3880 1.4212 1.4212 3.2848 3.2848 3.9769 3.9769 4.7195 4.7195 4.7908 4.7908 5.0464 5.0464 5.3792 5.3792 5.5260 5.5260 6.2040 6.2040 6.2492 6.2492 6.8045 6.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3698 0.3698 0.0031 0.0031 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 0.4651-0.6011 ( 21932 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6712 -23.6712 -23.6432 -23.6432 -23.5995 -23.5995 -23.5962 -23.5962 -20.2495 -20.2495 -20.2491 -20.2491 -20.0746 -20.0746 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5031 -13.5031 -13.4819 -13.4819 -10.3722 -10.3722 -10.3138 -10.3138 -10.0167 -10.0167 -9.9776 -9.9776 -8.4737 -8.4737 -8.4543 -8.4543 -8.3288 -8.3288 -8.2335 -8.2335 -8.1544 -8.1544 -8.1213 -8.1213 -7.7697 -7.7697 -7.7157 -7.7157 1.2697 1.2697 1.3036 1.3036 1.3231 1.3231 1.3707 1.3707 1.3965 1.3965 1.4408 1.4408 3.6773 3.6773 3.8843 3.8843 4.4579 4.4579 4.5417 4.5417 4.9112 4.9112 5.4945 5.4945 5.6111 5.6111 6.2088 6.2088 6.7057 6.7057 6.7677 6.7677 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 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 0.7407-0.0000 ( 21888 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6719 -23.6719 -23.6460 -23.6460 -23.5963 -23.5963 -23.5959 -23.5959 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0742 -20.0742 -20.0673 -20.0673 -20.0666 -20.0666 -13.5014 -13.5014 -13.4818 -13.4818 -10.3712 -10.3712 -10.3136 -10.3136 -10.0080 -10.0080 -9.9877 -9.9877 -8.4697 -8.4697 -8.4311 -8.4311 -8.3522 -8.3522 -8.2692 -8.2692 -8.1418 -8.1418 -8.1264 -8.1264 -7.7651 -7.7651 -7.6929 -7.6929 1.2418 1.2418 1.3098 1.3098 1.3191 1.3191 1.3369 1.3369 1.3908 1.3908 1.4298 1.4298 3.4090 3.4090 3.7420 3.7420 4.2387 4.2387 5.2029 5.2029 5.2692 5.2692 5.4840 5.4840 5.7572 5.7572 5.7795 5.7795 6.4337 6.4337 6.8187 6.8188 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 0.0000 0.0000 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 0.7407 0.3006 ( 21912 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6709 -23.6709 -23.6453 -23.6453 -23.5970 -23.5970 -23.5970 -23.5970 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5017 -13.5017 -13.4822 -13.4822 -10.3704 -10.3704 -10.3159 -10.3159 -10.0090 -10.0090 -9.9855 -9.9855 -8.4777 -8.4777 -8.4396 -8.4396 -8.3339 -8.3339 -8.2565 -8.2565 -8.1408 -8.1408 -8.1315 -8.1315 -7.7699 -7.7699 -7.6995 -7.6995 1.2549 1.2549 1.3101 1.3101 1.3296 1.3296 1.3510 1.3510 1.3701 1.3701 1.4490 1.4490 3.5231 3.5231 3.8713 3.8713 4.3871 4.3871 4.6585 4.6585 5.1324 5.1324 5.4399 5.4399 5.7127 5.7127 6.1232 6.1232 6.4623 6.4623 6.7985 6.7986 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 0.9811 0.9811 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 0.7407-0.6011 ( 21894 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6698 -23.6698 -23.6446 -23.6446 -23.5981 -23.5981 -23.5977 -23.5977 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5020 -13.5020 -13.4825 -13.4825 -10.3693 -10.3693 -10.3186 -10.3186 -10.0082 -10.0082 -9.9851 -9.9851 -8.4837 -8.4837 -8.4475 -8.4475 -8.3168 -8.3168 -8.2440 -8.2440 -8.1407 -8.1407 -8.1369 -8.1369 -7.7746 -7.7746 -7.7063 -7.7063 1.2653 1.2653 1.3121 1.3121 1.3396 1.3396 1.3514 1.3514 1.3706 1.3706 1.4623 1.4623 3.7541 3.7541 4.0535 4.0535 4.2311 4.2311 4.4945 4.4945 4.8281 4.8281 5.6287 5.6287 5.7341 5.7341 6.1013 6.1013 6.5182 6.5182 6.6517 6.6517 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3616 0.0000 ( 21860 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6942 -23.6942 -23.6234 -23.6234 -23.5971 -23.5971 -23.5952 -23.5952 -20.2498 -20.2498 -20.2487 -20.2487 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5179 -13.5179 -13.4650 -13.4650 -10.3987 -10.3987 -10.2306 -10.2306 -10.0621 -10.0621 -10.0012 -10.0012 -8.4953 -8.4953 -8.3892 -8.3892 -8.3768 -8.3768 -8.2478 -8.2478 -8.1325 -8.1325 -8.1107 -8.1107 -7.8248 -7.8248 -7.6552 -7.6552 1.1956 1.1956 1.2402 1.2402 1.2830 1.2830 1.3848 1.3848 1.4093 1.4093 1.5033 1.5033 2.8781 2.8781 4.1288 4.1288 4.3580 4.3580 5.1854 5.1854 5.2211 5.2211 5.5832 5.5832 5.6105 5.6105 5.8050 5.8050 6.4839 6.4839 6.8900 6.8900 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 0.0000 0.0000 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 = 0.2000-0.3616 0.3006 ( 21876 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6928 -23.6928 -23.6231 -23.6231 -23.5984 -23.5984 -23.5956 -23.5956 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5178 -13.5178 -13.4649 -13.4649 -10.3957 -10.3957 -10.2373 -10.2373 -10.0644 -10.0644 -9.9986 -9.9986 -8.4959 -8.4959 -8.3924 -8.3924 -8.3703 -8.3703 -8.2434 -8.2434 -8.1409 -8.1409 -8.1139 -8.1139 -7.8199 -7.8199 -7.6532 -7.6532 1.1986 1.1986 1.2523 1.2523 1.2861 1.2861 1.3870 1.3870 1.4022 1.4022 1.5125 1.5125 3.0744 3.0744 4.1364 4.1364 4.3939 4.3939 4.7730 4.7730 5.3339 5.3339 5.4983 5.4983 5.9165 5.9165 6.0932 6.0932 6.2909 6.2909 6.5785 6.5785 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 0.0114 0.0114 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 = 0.2000-0.3616-0.6011 ( 21900 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6914 -23.6914 -23.6227 -23.6227 -23.5999 -23.5999 -23.5959 -23.5959 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5176 -13.5176 -13.4648 -13.4648 -10.3925 -10.3925 -10.2442 -10.2442 -10.0665 -10.0665 -9.9963 -9.9963 -8.4974 -8.4974 -8.3962 -8.3962 -8.3608 -8.3608 -8.2387 -8.2387 -8.1539 -8.1539 -8.1144 -8.1144 -7.8151 -7.8151 -7.6512 -7.6512 1.2021 1.2021 1.2619 1.2619 1.2929 1.2929 1.3886 1.3886 1.3980 1.3980 1.5174 1.5174 3.4815 3.4815 3.7549 3.7549 4.4160 4.4160 4.8871 4.8871 5.3225 5.3225 5.6008 5.6008 5.7684 5.7684 5.8667 5.8667 6.5346 6.5346 6.5677 6.5677 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 0.0000 0.0000 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 = 0.2000-0.0860-0.0000 ( 21892 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7030 -23.7030 -23.6144 -23.6144 -23.5978 -23.5978 -23.5945 -23.5945 -20.2500 -20.2500 -20.2486 -20.2486 -20.0748 -20.0748 -20.0739 -20.0739 -20.0681 -20.0681 -20.0660 -20.0660 -13.5246 -13.5246 -13.4585 -13.4585 -10.4032 -10.4032 -10.1774 -10.1774 -10.0927 -10.0927 -10.0256 -10.0256 -8.5140 -8.5140 -8.3814 -8.3814 -8.3314 -8.3314 -8.2853 -8.2853 -8.1325 -8.1325 -8.0806 -8.0806 -7.8465 -7.8465 -7.6518 -7.6518 1.1661 1.1661 1.2270 1.2270 1.2608 1.2608 1.4094 1.4094 1.4152 1.4152 1.5612 1.5612 2.5222 2.5222 4.3547 4.3547 4.7803 4.7803 5.1443 5.1443 5.2937 5.2937 5.4828 5.4828 5.5364 5.5364 5.6576 5.6576 6.2695 6.2695 7.1484 7.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 0.0000 0.0000 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 = 0.2000-0.0860 0.3006 ( 21918 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7015 -23.7015 -23.6142 -23.6142 -23.5993 -23.5993 -23.5947 -23.5947 -20.2500 -20.2500 -20.2487 -20.2487 -20.0748 -20.0748 -20.0739 -20.0739 -20.0681 -20.0681 -20.0661 -20.0661 -13.5242 -13.5242 -13.4581 -13.4581 -10.3994 -10.3994 -10.1880 -10.1880 -10.0961 -10.0961 -10.0208 -10.0208 -8.5106 -8.5106 -8.3763 -8.3763 -8.3406 -8.3406 -8.2767 -8.2767 -8.1495 -8.1495 -8.0865 -8.0865 -7.8369 -7.8369 -7.6418 -7.6418 1.1691 1.1691 1.2233 1.2233 1.2704 1.2704 1.4101 1.4101 1.4179 1.4179 1.5497 1.5497 2.7781 2.7781 4.2030 4.2030 4.4930 4.4930 5.2420 5.2420 5.4465 5.4465 5.5951 5.5951 5.6684 5.6684 5.9426 5.9426 6.3765 6.3765 6.5753 6.5753 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 0.0000 0.0000 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 = 0.2000-0.0860-0.6011 ( 21882 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7000 -23.7000 -23.6139 -23.6139 -23.6009 -23.6009 -23.5949 -23.5949 -20.2499 -20.2499 -20.2486 -20.2486 -20.0747 -20.0747 -20.0739 -20.0739 -20.0680 -20.0680 -20.0661 -20.0661 -13.5238 -13.5238 -13.4577 -13.4577 -10.3953 -10.3953 -10.1985 -10.1985 -10.0995 -10.0995 -10.0165 -10.0165 -8.5086 -8.5086 -8.3628 -8.3628 -8.3529 -8.3529 -8.2695 -8.2695 -8.1706 -8.1706 -8.0902 -8.0902 -7.8275 -7.8275 -7.6325 -7.6325 1.1583 1.1583 1.2425 1.2425 1.2755 1.2755 1.4049 1.4049 1.4272 1.4272 1.5365 1.5365 3.3650 3.3650 3.5027 3.5027 4.5177 4.5177 5.5087 5.5087 5.6780 5.6780 5.7246 5.7246 5.7553 5.7553 5.9134 5.9134 6.2884 6.2884 6.3401 6.3401 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 0.0000 0.0000 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 0.3791-0.0000 ( 21883 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6728 -23.6728 -23.6451 -23.6451 -23.5968 -23.5968 -23.5954 -23.5954 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5021 -13.5021 -13.4815 -13.4815 -10.3729 -10.3729 -10.3107 -10.3107 -10.0134 -10.0134 -9.9828 -9.9828 -8.4638 -8.4638 -8.4343 -8.4343 -8.3589 -8.3589 -8.2650 -8.2650 -8.1482 -8.1482 -8.1177 -8.1177 -7.7626 -7.7626 -7.6982 -7.6982 1.2537 1.2537 1.3021 1.3021 1.3251 1.3251 1.3501 1.3501 1.3857 1.3857 1.4134 1.4134 3.1982 3.1982 3.8303 3.8303 4.7137 4.7137 4.8491 4.8491 5.3847 5.3847 5.4782 5.4782 5.7118 5.7118 5.7889 5.7889 6.4077 6.4077 6.6285 6.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4730 0.4730 0.0000 0.0000 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 0.3791 0.3006 ( 21897 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6718 -23.6718 -23.6444 -23.6444 -23.5979 -23.5979 -23.5961 -23.5961 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5024 -13.5024 -13.4818 -13.4818 -10.3722 -10.3722 -10.3130 -10.3130 -10.0141 -10.0141 -9.9810 -9.9810 -8.4719 -8.4719 -8.4432 -8.4432 -8.3406 -8.3406 -8.2518 -8.2518 -8.1476 -8.1476 -8.1226 -8.1226 -7.7671 -7.7671 -7.7050 -7.7050 1.2615 1.2615 1.3033 1.3033 1.3311 1.3311 1.3585 1.3585 1.3788 1.3788 1.4335 1.4335 3.3624 3.3624 3.9255 3.9255 4.6512 4.6512 4.7200 4.7200 5.0702 5.0702 5.3041 5.3041 5.7760 5.7760 5.9772 5.9772 6.4804 6.4804 6.7709 6.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.3602 0.3602 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 0.3791-0.6011 ( 21928 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6707 -23.6707 -23.6437 -23.6437 -23.5990 -23.5990 -23.5968 -23.5968 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5027 -13.5027 -13.4821 -13.4821 -10.3711 -10.3711 -10.3157 -10.3157 -10.0135 -10.0135 -9.9804 -9.9804 -8.4775 -8.4775 -8.4519 -8.4519 -8.3241 -8.3241 -8.2384 -8.2384 -8.1473 -8.1473 -8.1283 -8.1283 -7.7716 -7.7716 -7.7121 -7.7121 1.2684 1.2684 1.3068 1.3068 1.3283 1.3283 1.3619 1.3619 1.3876 1.3876 1.4502 1.4502 3.7091 3.7091 3.9472 3.9472 4.3649 4.3649 4.4303 4.4303 5.2054 5.2054 5.2482 5.2482 5.7529 5.7529 5.9885 5.9885 6.7610 6.7610 6.9090 6.9091 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 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 0.6547-0.0000 ( 21888 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6719 -23.6719 -23.6460 -23.6460 -23.5963 -23.5963 -23.5959 -23.5959 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0742 -20.0742 -20.0673 -20.0673 -20.0666 -20.0666 -13.5014 -13.5014 -13.4818 -13.4818 -10.3712 -10.3712 -10.3136 -10.3136 -10.0080 -10.0080 -9.9877 -9.9877 -8.4697 -8.4697 -8.4311 -8.4311 -8.3522 -8.3522 -8.2692 -8.2692 -8.1418 -8.1418 -8.1264 -8.1264 -7.7651 -7.7651 -7.6929 -7.6929 1.2418 1.2418 1.3098 1.3098 1.3191 1.3191 1.3369 1.3369 1.3908 1.3908 1.4298 1.4298 3.4090 3.4090 3.7420 3.7420 4.2387 4.2387 5.2029 5.2029 5.2692 5.2692 5.4840 5.4840 5.7572 5.7572 5.7795 5.7795 6.4337 6.4337 6.8187 6.8187 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 0.0000 0.0000 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 0.6547 0.3006 ( 21912 PWs) bands (ev): -48.2025 -48.2025 -48.2025 -48.2025 -23.6709 -23.6709 -23.6453 -23.6453 -23.5970 -23.5970 -23.5970 -23.5970 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5017 -13.5017 -13.4822 -13.4822 -10.3704 -10.3704 -10.3159 -10.3159 -10.0090 -10.0090 -9.9855 -9.9855 -8.4777 -8.4777 -8.4396 -8.4396 -8.3339 -8.3339 -8.2565 -8.2565 -8.1408 -8.1408 -8.1315 -8.1315 -7.7699 -7.7699 -7.6995 -7.6995 1.2549 1.2549 1.3101 1.3101 1.3296 1.3296 1.3510 1.3510 1.3701 1.3701 1.4490 1.4490 3.5231 3.5231 3.8713 3.8713 4.3871 4.3871 4.6585 4.6585 5.1324 5.1324 5.4399 5.4399 5.7127 5.7127 6.1232 6.1232 6.4623 6.4623 6.7985 6.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9811 0.9811 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 0.6547-0.6011 ( 21894 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6698 -23.6698 -23.6446 -23.6446 -23.5981 -23.5981 -23.5977 -23.5977 -20.2495 -20.2495 -20.2491 -20.2491 -20.0745 -20.0745 -20.0743 -20.0743 -20.0673 -20.0673 -20.0667 -20.0667 -13.5020 -13.5020 -13.4825 -13.4825 -10.3693 -10.3693 -10.3186 -10.3186 -10.0082 -10.0082 -9.9851 -9.9851 -8.4837 -8.4837 -8.4475 -8.4475 -8.3168 -8.3168 -8.2440 -8.2440 -8.1407 -8.1407 -8.1369 -8.1369 -7.7746 -7.7746 -7.7063 -7.7063 1.2653 1.2653 1.3121 1.3121 1.3396 1.3396 1.3514 1.3514 1.3706 1.3706 1.4623 1.4623 3.7541 3.7541 4.0535 4.0535 4.2311 4.2311 4.4945 4.4945 4.8281 4.8281 5.6287 5.6287 5.7341 5.7341 6.1013 6.1013 6.5182 6.5182 6.6517 6.6517 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9302-0.0000 ( 21844 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6936 -23.6936 -23.6239 -23.6239 -23.5965 -23.5965 -23.5958 -23.5958 -20.2498 -20.2498 -20.2487 -20.2487 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5174 -13.5174 -13.4651 -13.4651 -10.3981 -10.3981 -10.2333 -10.2333 -10.0585 -10.0585 -10.0036 -10.0036 -8.4983 -8.4983 -8.3845 -8.3845 -8.3750 -8.3750 -8.2487 -8.2487 -8.1417 -8.1417 -8.1083 -8.1083 -7.8254 -7.8254 -7.6496 -7.6496 1.1853 1.1853 1.2323 1.2323 1.2849 1.2849 1.3791 1.3791 1.4105 1.4105 1.5166 1.5166 3.1748 3.1748 3.6821 3.6821 4.2948 4.2948 5.1394 5.1394 5.2588 5.2588 5.5726 5.5726 5.7592 5.7592 5.9381 5.9381 6.2998 6.2998 6.9640 6.9640 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 0.0000 0.0000 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 0.9302 0.3006 ( 21898 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6923 -23.6923 -23.6236 -23.6236 -23.5979 -23.5979 -23.5961 -23.5961 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5173 -13.5173 -13.4650 -13.4650 -10.3952 -10.3952 -10.2400 -10.2400 -10.0609 -10.0609 -10.0010 -10.0010 -8.4994 -8.4994 -8.3894 -8.3894 -8.3658 -8.3658 -8.2449 -8.2449 -8.1491 -8.1491 -8.1121 -8.1121 -7.8205 -7.8205 -7.6478 -7.6478 1.1924 1.1924 1.2502 1.2502 1.2855 1.2855 1.3809 1.3809 1.4032 1.4032 1.5210 1.5210 3.2851 3.2851 3.9228 3.9228 4.2679 4.2679 4.7276 4.7276 5.3247 5.3247 5.6708 5.6708 5.7116 5.7116 6.1303 6.1303 6.4178 6.4178 6.5335 6.5335 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 0.2440 0.2440 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 0.9302-0.6011 ( 21902 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6909 -23.6909 -23.6232 -23.6232 -23.5993 -23.5993 -23.5965 -23.5965 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0663 -20.0663 -13.5171 -13.5171 -13.4649 -13.4649 -10.3920 -10.3920 -10.2469 -10.2469 -10.0630 -10.0630 -9.9987 -9.9987 -8.5013 -8.5013 -8.3933 -8.3933 -8.3551 -8.3551 -8.2407 -8.2407 -8.1611 -8.1611 -8.1134 -8.1134 -7.8157 -7.8157 -7.6460 -7.6460 1.2055 1.2055 1.2593 1.2593 1.2895 1.2895 1.3815 1.3815 1.3983 1.3983 1.5231 1.5231 3.5146 3.5146 3.9092 3.9092 4.3225 4.3225 4.8086 4.8086 5.1956 5.1956 5.2906 5.2906 5.9712 5.9712 6.0471 6.0471 6.4882 6.4882 6.5684 6.5684 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 0.0008 0.0008 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 = 0.4000-0.1720-0.0000 ( 21930 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7021 -23.7021 -23.6153 -23.6153 -23.5970 -23.5970 -23.5954 -23.5954 -20.2500 -20.2500 -20.2486 -20.2486 -20.0748 -20.0748 -20.0739 -20.0739 -20.0681 -20.0681 -20.0661 -20.0661 -13.5237 -13.5237 -13.4586 -13.4586 -10.4027 -10.4027 -10.1832 -10.1832 -10.0868 -10.0868 -10.0282 -10.0282 -8.5165 -8.5165 -8.3753 -8.3753 -8.3221 -8.3221 -8.2924 -8.2924 -8.1495 -8.1495 -8.0785 -8.0785 -7.8474 -7.8474 -7.6399 -7.6399 1.1404 1.1404 1.2265 1.2265 1.2589 1.2589 1.4083 1.4083 1.4116 1.4116 1.5655 1.5655 2.9151 2.9151 3.6813 3.6813 4.5710 4.5710 5.1100 5.1100 5.2083 5.2083 5.5641 5.5641 5.8208 5.8208 5.9858 5.9858 6.1941 6.1941 6.8521 6.8521 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 0.0000 0.0000 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 = 0.4000-0.1720 0.3006 ( 21893 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.7006 -23.7006 -23.6150 -23.6150 -23.5985 -23.5985 -23.5956 -23.5956 -20.2499 -20.2499 -20.2486 -20.2486 -20.0748 -20.0748 -20.0739 -20.0739 -20.0681 -20.0681 -20.0661 -20.0661 -13.5233 -13.5233 -13.4582 -13.4582 -10.3991 -10.3991 -10.1936 -10.1936 -10.0901 -10.0901 -10.0236 -10.0236 -8.5143 -8.5143 -8.3689 -8.3689 -8.3322 -8.3322 -8.2831 -8.2831 -8.1640 -8.1640 -8.0858 -8.0858 -7.8378 -7.8378 -7.6310 -7.6310 1.1551 1.1551 1.2274 1.2274 1.2649 1.2649 1.4020 1.4020 1.4187 1.4187 1.5554 1.5554 3.0909 3.0909 3.8712 3.8712 4.2785 4.2785 5.1682 5.1682 5.3567 5.3567 5.5604 5.5604 5.7158 5.7158 5.9672 5.9672 6.4498 6.4498 6.7316 6.7316 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 0.0000 0.0000 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 = 0.4000-0.1720-0.6011 ( 21898 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6991 -23.6991 -23.6148 -23.6148 -23.6000 -23.6000 -23.5958 -23.5958 -20.2499 -20.2499 -20.2487 -20.2487 -20.0747 -20.0747 -20.0739 -20.0739 -20.0680 -20.0680 -20.0661 -20.0661 -13.5229 -13.5229 -13.4578 -13.4578 -10.3951 -10.3951 -10.2038 -10.2038 -10.0935 -10.0935 -10.0194 -10.0194 -8.5134 -8.5134 -8.3543 -8.3543 -8.3441 -8.3441 -8.2762 -8.2762 -8.1831 -8.1831 -8.0906 -8.0906 -7.8283 -7.8283 -7.6227 -7.6227 1.1727 1.1727 1.2234 1.2234 1.2746 1.2746 1.3946 1.3946 1.4270 1.4270 1.5439 1.5439 3.4256 3.4256 3.7561 3.7561 4.2596 4.2596 5.1963 5.1963 5.5496 5.5496 5.5908 5.5908 5.6424 5.6424 5.7413 5.7413 6.5588 6.5588 6.6207 6.6207 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 0.0000 0.0000 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 0.1036-0.0000 ( 21860 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6942 -23.6942 -23.6234 -23.6234 -23.5971 -23.5971 -23.5952 -23.5952 -20.2498 -20.2498 -20.2487 -20.2487 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5179 -13.5179 -13.4650 -13.4650 -10.3987 -10.3987 -10.2306 -10.2306 -10.0621 -10.0621 -10.0012 -10.0012 -8.4953 -8.4953 -8.3892 -8.3892 -8.3768 -8.3768 -8.2478 -8.2478 -8.1325 -8.1325 -8.1107 -8.1107 -7.8248 -7.8248 -7.6552 -7.6552 1.1956 1.1956 1.2402 1.2402 1.2830 1.2830 1.3848 1.3848 1.4093 1.4093 1.5033 1.5033 2.8781 2.8781 4.1288 4.1288 4.3580 4.3580 5.1854 5.1854 5.2211 5.2211 5.5832 5.5832 5.6105 5.6105 5.8050 5.8050 6.4839 6.4839 6.8900 6.8900 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 0.0000 0.0000 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 0.1036 0.3006 ( 21876 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6928 -23.6928 -23.6231 -23.6231 -23.5984 -23.5984 -23.5956 -23.5956 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5178 -13.5178 -13.4649 -13.4649 -10.3957 -10.3957 -10.2373 -10.2373 -10.0644 -10.0644 -9.9986 -9.9986 -8.4959 -8.4959 -8.3924 -8.3924 -8.3703 -8.3703 -8.2434 -8.2434 -8.1409 -8.1409 -8.1139 -8.1139 -7.8199 -7.8199 -7.6532 -7.6532 1.1986 1.1986 1.2523 1.2523 1.2861 1.2861 1.3870 1.3870 1.4022 1.4022 1.5125 1.5125 3.0744 3.0744 4.1364 4.1364 4.3939 4.3939 4.7730 4.7730 5.3339 5.3339 5.4983 5.4983 5.9165 5.9165 6.0932 6.0932 6.2909 6.2909 6.5785 6.5785 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 0.0114 0.0114 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 0.1036-0.6011 ( 21900 PWs) bands (ev): -48.2025 -48.2025 -48.2024 -48.2024 -23.6914 -23.6914 -23.6227 -23.6227 -23.5999 -23.5999 -23.5959 -23.5959 -20.2498 -20.2498 -20.2488 -20.2488 -20.0747 -20.0747 -20.0740 -20.0740 -20.0678 -20.0678 -20.0662 -20.0662 -13.5176 -13.5176 -13.4648 -13.4648 -10.3925 -10.3925 -10.2442 -10.2442 -10.0665 -10.0665 -9.9963 -9.9963 -8.4974 -8.4974 -8.3962 -8.3962 -8.3608 -8.3608 -8.2387 -8.2387 -8.1539 -8.1539 -8.1144 -8.1144 -7.8151 -7.8151 -7.6512 -7.6512 1.2021 1.2021 1.2619 1.2619 1.2929 1.2929 1.3886 1.3886 1.3980 1.3980 1.5174 1.5174 3.4815 3.4815 3.7549 3.7549 4.4160 4.4160 4.8871 4.8871 5.3225 5.3225 5.6008 5.6008 5.7684 5.7684 5.8667 5.8667 6.5346 6.5346 6.5677 6.5677 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 0.0000 0.0000 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 4.7122 ev ! total energy = -511.11199751 Ry Harris-Foulkes estimate = -511.11199751 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -329.08965665 Ry hartree contribution = 183.34819691 Ry xc contribution = -125.54764196 Ry ewald contribution = -239.82245867 Ry smearing contrib. (-TS) = -0.00043713 Ry convergence has been achieved in 18 iterations Writing output data file Ba2NaO.save init_run : 5.43s CPU 5.60s WALL ( 1 calls) electrons : 330.78s CPU 333.98s WALL ( 1 calls) Called by init_run: wfcinit : 4.92s CPU 5.00s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 283.05s CPU 285.75s WALL ( 18 calls) sum_band : 45.35s CPU 45.78s WALL ( 18 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.26s CPU 0.26s WALL ( 19 calls) newd : 1.78s CPU 1.82s WALL ( 19 calls) mix_rho : 0.23s CPU 0.23s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.86s WALL ( 1443 calls) cegterg : 271.77s CPU 274.01s WALL ( 702 calls) Called by sum_band: sum_band:bec : 3.62s CPU 3.65s WALL ( 702 calls) addusdens : 1.14s CPU 1.14s WALL ( 18 calls) Called by *egterg: h_psi : 186.54s CPU 188.64s WALL ( 3239 calls) s_psi : 7.88s CPU 8.00s WALL ( 3239 calls) g_psi : 0.35s CPU 0.35s WALL ( 2498 calls) cdiaghg : 48.78s CPU 48.79s WALL ( 3200 calls) cegterg:over : 10.48s CPU 10.44s WALL ( 2498 calls) cegterg:upda : 9.44s CPU 9.57s WALL ( 2498 calls) cegterg:last : 3.24s CPU 3.31s WALL ( 702 calls) cdiaghg:chol : 2.23s CPU 2.20s WALL ( 3200 calls) cdiaghg:inve : 1.51s CPU 1.44s WALL ( 3200 calls) cdiaghg:para : 2.76s CPU 2.85s WALL ( 6400 calls) Called by h_psi: h_psi:vloc : 167.92s CPU 169.76s WALL ( 3239 calls) h_psi:vnl : 18.17s CPU 18.36s WALL ( 3239 calls) add_vuspsi : 9.01s CPU 9.00s WALL ( 3239 calls) General routines calbec : 12.71s CPU 12.90s WALL ( 3941 calls) fft : 0.61s CPU 0.62s WALL ( 573 calls) ffts : 0.09s CPU 0.08s WALL ( 148 calls) fftw : 189.20s CPU 191.32s WALL ( 713292 calls) interpolate : 0.24s CPU 0.25s WALL ( 148 calls) Parallel routines fft_scatter : 89.88s CPU 91.02s WALL ( 714013 calls) PWSCF : 5m49.66s CPU 5m56.98s WALL This run was terminated on: 22:28: 4 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=