Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:14 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 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 31 30 8 2622 2561 376 Max 32 31 9 2630 2585 392 Sum 2255 2223 625 188947 185423 27631 bravais-lattice index = 14 lattice parameter (alat) = 7.0698 a.u. unit-cell volume = 1918.0613 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 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)= 7.069843 celldm(2)= 1.744066 celldm(3)= 3.210821 celldm(4)= 0.245917 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.744066 0.000000 ) a(3) = ( 0.000000 0.789594 3.112220 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.573373 -0.145469 ) b(3) = ( 0.000000 0.000000 0.321314 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1071047), wk = 0.0277778 k( 3) = ( 0.0000000 0.1433432 -0.0363673), wk = 0.0277778 k( 4) = ( 0.0000000 0.1433432 0.0707374), wk = 0.0277778 k( 5) = ( 0.0000000 0.1433432 -0.1434720), wk = 0.0277778 k( 6) = ( 0.0000000 -0.2866864 0.0727346), wk = 0.0138889 k( 7) = ( 0.0000000 -0.2866864 0.1798393), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.1071047), wk = 0.0277778 k( 10) = ( 0.1666667 0.1433432 -0.0363673), wk = 0.0277778 k( 11) = ( 0.1666667 0.1433432 0.0707374), wk = 0.0277778 k( 12) = ( 0.1666667 0.1433432 -0.1434720), wk = 0.0277778 k( 13) = ( 0.1666667 -0.2866864 0.0727346), wk = 0.0277778 k( 14) = ( 0.1666667 -0.2866864 0.1798393), wk = 0.0277778 k( 15) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 -0.0000000 0.1071047), wk = 0.0277778 k( 17) = ( 0.3333333 0.1433432 -0.0363673), wk = 0.0277778 k( 18) = ( 0.3333333 0.1433432 0.0707374), wk = 0.0277778 k( 19) = ( 0.3333333 0.1433432 -0.1434720), wk = 0.0277778 k( 20) = ( 0.3333333 -0.2866864 0.0727346), wk = 0.0277778 k( 21) = ( 0.3333333 -0.2866864 0.1798393), wk = 0.0277778 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.1071047), wk = 0.0277778 k( 24) = ( -0.5000000 0.1433432 -0.0363673), wk = 0.0277778 k( 25) = ( -0.5000000 0.1433432 0.0707374), wk = 0.0277778 k( 26) = ( -0.5000000 0.1433432 -0.1434720), wk = 0.0277778 k( 27) = ( -0.5000000 -0.2866864 0.0727346), wk = 0.0138889 k( 28) = ( -0.5000000 -0.2866864 0.1798393), wk = 0.0277778 k( 29) = ( 0.1666667 -0.0000000 -0.1071047), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1433432 0.0363673), wk = 0.0277778 k( 31) = ( 0.1666667 -0.1433432 -0.0707374), wk = 0.0277778 k( 32) = ( 0.1666667 -0.1433432 0.1434720), wk = 0.0277778 k( 33) = ( 0.1666667 0.2866864 -0.1798393), wk = 0.0277778 k( 34) = ( 0.3333333 -0.0000000 -0.1071047), wk = 0.0277778 k( 35) = ( 0.3333333 -0.1433432 0.0363673), wk = 0.0277778 k( 36) = ( 0.3333333 -0.1433432 -0.0707374), wk = 0.0277778 k( 37) = ( 0.3333333 -0.1433432 0.1434720), wk = 0.0277778 k( 38) = ( 0.3333333 0.2866864 -0.1798393), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0277778 k( 10) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0277778 k( 12) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0277778 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0277778 k( 15) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0277778 k( 17) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0277778 k( 19) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0277778 k( 20) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0277778 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 25) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 26) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 27) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 k( 29) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0277778 k( 30) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0277778 k( 31) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0277778 k( 32) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0277778 k( 33) = ( 0.1666667 0.5000000 -0.3333333), wk = 0.0277778 k( 34) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0277778 k( 35) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0277778 k( 36) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0277778 k( 37) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0277778 k( 38) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0277778 Dense grid: 188947 G-vectors FFT dimensions: ( 45, 72, 135) Smooth grid: 185423 G-vectors FFT dimensions: ( 45, 72, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 686, 116) NL pseudopotentials 1.30 Mb ( 343, 248) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2627) G-vector shells 0.02 Mb ( 2526) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.86 Mb ( 686, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.55224, renormalised to 96.00000 negative rho (up, down): 3.093E-08 0.000E+00 Starting wfc are 64 randomized atomic wfcs + 52 random wfc total cpu time spent up to now is 7.6 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.3 total cpu time spent up to now is 63.2 secs total energy = -712.87297149 Ry Harris-Foulkes estimate = -722.73698504 Ry estimated scf accuracy < 11.86275417 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.9 total cpu time spent up to now is 117.2 secs total energy = -703.98763745 Ry Harris-Foulkes estimate = -761.53472337 Ry estimated scf accuracy < 280.04330007 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 158.7 secs total energy = -718.23718344 Ry Harris-Foulkes estimate = -722.55799670 Ry estimated scf accuracy < 21.39111442 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 176.9 secs total energy = -720.06971696 Ry Harris-Foulkes estimate = -720.55196359 Ry estimated scf accuracy < 2.14963081 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 6.3 total cpu time spent up to now is 208.1 secs total energy = -720.89320720 Ry Harris-Foulkes estimate = -721.15256803 Ry estimated scf accuracy < 1.34936473 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.6 total cpu time spent up to now is 226.4 secs total energy = -720.91879838 Ry Harris-Foulkes estimate = -720.99073845 Ry estimated scf accuracy < 1.11532528 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 244.1 secs total energy = -720.83322206 Ry Harris-Foulkes estimate = -720.95774147 Ry estimated scf accuracy < 0.42134988 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 5.1 total cpu time spent up to now is 268.9 secs total energy = -720.85893384 Ry Harris-Foulkes estimate = -720.92919232 Ry estimated scf accuracy < 1.22636897 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 6.9 total cpu time spent up to now is 297.4 secs total energy = -720.92635945 Ry Harris-Foulkes estimate = -720.95818593 Ry estimated scf accuracy < 0.28057919 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 1.5 total cpu time spent up to now is 315.7 secs total energy = -720.88647701 Ry Harris-Foulkes estimate = -720.93314583 Ry estimated scf accuracy < 0.21597555 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 3.3 total cpu time spent up to now is 336.7 secs total energy = -720.90752507 Ry Harris-Foulkes estimate = -720.90998703 Ry estimated scf accuracy < 0.01376812 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 6.5 total cpu time spent up to now is 377.0 secs total energy = -720.91672551 Ry Harris-Foulkes estimate = -720.92105662 Ry estimated scf accuracy < 0.01632270 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 394.6 secs total energy = -720.91661242 Ry Harris-Foulkes estimate = -720.91799384 Ry estimated scf accuracy < 0.00465704 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 5.6 total cpu time spent up to now is 432.1 secs total energy = -720.91951353 Ry Harris-Foulkes estimate = -720.92354079 Ry estimated scf accuracy < 0.04142477 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 1.2 total cpu time spent up to now is 450.1 secs total energy = -720.91549041 Ry Harris-Foulkes estimate = -720.91986477 Ry estimated scf accuracy < 0.02047893 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 5.3 total cpu time spent up to now is 482.1 secs total energy = -720.91879385 Ry Harris-Foulkes estimate = -720.91893939 Ry estimated scf accuracy < 0.00123470 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 499.8 secs total energy = -720.91883760 Ry Harris-Foulkes estimate = -720.91884486 Ry estimated scf accuracy < 0.00044603 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 1.6 total cpu time spent up to now is 518.2 secs total energy = -720.91873712 Ry Harris-Foulkes estimate = -720.91886606 Ry estimated scf accuracy < 0.00065208 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 4.7 total cpu time spent up to now is 540.2 secs total energy = -720.91875735 Ry Harris-Foulkes estimate = -720.91877763 Ry estimated scf accuracy < 0.00009331 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-08, avg # of iterations = 5.6 total cpu time spent up to now is 573.2 secs total energy = -720.91882151 Ry Harris-Foulkes estimate = -720.91884590 Ry estimated scf accuracy < 0.00018087 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 590.8 secs total energy = -720.91881958 Ry Harris-Foulkes estimate = -720.91882452 Ry estimated scf accuracy < 0.00006775 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-08, avg # of iterations = 3.7 total cpu time spent up to now is 612.1 secs total energy = -720.91881984 Ry Harris-Foulkes estimate = -720.91882357 Ry estimated scf accuracy < 0.00002680 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 5.8 total cpu time spent up to now is 636.8 secs total energy = -720.91882340 Ry Harris-Foulkes estimate = -720.91882362 Ry estimated scf accuracy < 0.00000304 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 6.1 total cpu time spent up to now is 668.9 secs total energy = -720.91882562 Ry Harris-Foulkes estimate = -720.91882583 Ry estimated scf accuracy < 0.00000547 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 686.6 secs total energy = -720.91882537 Ry Harris-Foulkes estimate = -720.91882565 Ry estimated scf accuracy < 0.00000349 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 1.7 total cpu time spent up to now is 704.9 secs total energy = -720.91882545 Ry Harris-Foulkes estimate = -720.91882555 Ry estimated scf accuracy < 0.00000095 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 4.4 total cpu time spent up to now is 727.3 secs total energy = -720.91882548 Ry Harris-Foulkes estimate = -720.91882559 Ry estimated scf accuracy < 0.00000151 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 2.3 total cpu time spent up to now is 746.4 secs total energy = -720.91882545 Ry Harris-Foulkes estimate = -720.91882553 Ry estimated scf accuracy < 0.00000059 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-10, avg # of iterations = 5.0 total cpu time spent up to now is 769.4 secs total energy = -720.91882547 Ry Harris-Foulkes estimate = -720.91882549 Ry estimated scf accuracy < 0.00000030 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 6.5 total cpu time spent up to now is 796.1 secs total energy = -720.91882547 Ry Harris-Foulkes estimate = -720.91882553 Ry estimated scf accuracy < 0.00000030 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 5.2 total cpu time spent up to now is 819.6 secs total energy = -720.91882550 Ry Harris-Foulkes estimate = -720.91882551 Ry estimated scf accuracy < 0.00000007 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-11, avg # of iterations = 5.7 total cpu time spent up to now is 845.7 secs total energy = -720.91882551 Ry Harris-Foulkes estimate = -720.91882552 Ry estimated scf accuracy < 0.00000011 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 863.3 secs total energy = -720.91882551 Ry Harris-Foulkes estimate = -720.91882551 Ry estimated scf accuracy < 0.00000003 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 total cpu time spent up to now is 888.2 secs total energy = -720.91882551 Ry Harris-Foulkes estimate = -720.91882551 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.5 total cpu time spent up to now is 908.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23185 PWs) bands (ev): -57.7690 -57.7690 -57.7661 -57.7661 -56.7313 -56.7313 -56.7313 -56.7313 -34.4274 -34.4274 -34.4135 -34.4135 -33.8512 -33.8512 -33.8321 -33.8321 -33.6031 -33.6031 -33.5982 -33.5982 -33.4803 -33.4803 -33.4801 -33.4801 -32.9209 -32.9209 -32.9208 -32.9208 -32.5946 -32.5946 -32.5942 -32.5942 -17.8388 -17.8388 -17.6096 -17.6096 -17.1491 -17.1491 -17.1462 -17.1462 -15.2468 -15.2468 -15.2400 -15.2400 -14.3103 -14.3103 -14.2977 -14.2977 -4.8859 -4.8859 -4.7989 -4.7989 -4.3379 -4.3379 -3.9581 -3.9581 -3.8681 -3.8681 -3.4898 -3.4898 -3.3113 -3.3113 -3.1373 -3.1373 -2.9175 -2.9175 -2.7253 -2.7253 -2.6924 -2.6924 -2.6791 -2.6791 -1.5680 -1.5680 -1.5135 -1.5135 -0.6445 -0.6445 -0.5520 -0.5520 -0.5160 -0.5160 -0.3971 -0.3971 -0.1846 -0.1846 -0.1582 -0.1582 0.2615 0.2615 0.3073 0.3073 0.4004 0.4004 0.4871 0.4871 0.5188 0.5188 0.5310 0.5310 0.7511 0.7511 0.9723 0.9723 1.4717 1.4717 1.6026 1.6026 1.7652 1.7652 1.8024 1.8024 2.0793 2.0793 2.2451 2.2451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9782 0.9782 0.8134 0.8134 0.6395 0.6395 0.0000 0.0000 0.0000 0.0000 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 0.1071 ( 23126 PWs) bands (ev): -57.7690 -57.7690 -57.7661 -57.7661 -56.7313 -56.7313 -56.7313 -56.7313 -34.4274 -34.4274 -34.4135 -34.4135 -33.8512 -33.8512 -33.8321 -33.8321 -33.6031 -33.6031 -33.5982 -33.5982 -33.4803 -33.4803 -33.4801 -33.4801 -32.9209 -32.9209 -32.9208 -32.9208 -32.5946 -32.5946 -32.5942 -32.5942 -17.8387 -17.8387 -17.6096 -17.6096 -17.1491 -17.1491 -17.1462 -17.1462 -15.2470 -15.2470 -15.2399 -15.2399 -14.3087 -14.3087 -14.2993 -14.2993 -4.8858 -4.8858 -4.7988 -4.7988 -4.3371 -4.3371 -3.9596 -3.9596 -3.8680 -3.8680 -3.4898 -3.4898 -3.3110 -3.3110 -3.1373 -3.1373 -2.9175 -2.9175 -2.7253 -2.7253 -2.6912 -2.6912 -2.6809 -2.6809 -1.5721 -1.5721 -1.5091 -1.5091 -0.6438 -0.6438 -0.5550 -0.5550 -0.5157 -0.5157 -0.3980 -0.3980 -0.1953 -0.1953 -0.1302 -0.1302 0.2669 0.2669 0.2905 0.2905 0.4108 0.4108 0.4704 0.4704 0.4889 0.4889 0.5527 0.5527 0.7673 0.7673 0.9676 0.9676 1.4719 1.4719 1.6026 1.6026 1.7646 1.7646 1.8028 1.8028 2.0762 2.0762 2.2454 2.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9935 0.9935 0.9752 0.9752 0.2648 0.2648 0.0000 0.0000 0.0000 0.0000 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 0.1433-0.0364 ( 23136 PWs) bands (ev): -57.7690 -57.7690 -57.7660 -57.7660 -56.7313 -56.7313 -56.7313 -56.7313 -34.4270 -34.4270 -34.4131 -34.4131 -33.8497 -33.8497 -33.8306 -33.8306 -33.6030 -33.6030 -33.5967 -33.5967 -33.4852 -33.4852 -33.4790 -33.4790 -32.9226 -32.9226 -32.9218 -32.9218 -32.5950 -32.5950 -32.5935 -32.5935 -17.7902 -17.7902 -17.5655 -17.5655 -17.2194 -17.2194 -17.1705 -17.1705 -15.2522 -15.2522 -15.2430 -15.2430 -14.3093 -14.3093 -14.2987 -14.2987 -4.8651 -4.8651 -4.7546 -4.7546 -4.3446 -4.3446 -4.0712 -4.0712 -3.7847 -3.7847 -3.4985 -3.4985 -3.4103 -3.4103 -3.1821 -3.1821 -2.8534 -2.8534 -2.7207 -2.7207 -2.6207 -2.6207 -2.5079 -2.5079 -1.5427 -1.5427 -1.4982 -1.4982 -0.7197 -0.7197 -0.6329 -0.6329 -0.5306 -0.5306 -0.3938 -0.3938 -0.2043 -0.2043 -0.1282 -0.1282 0.2680 0.2680 0.3549 0.3549 0.4035 0.4035 0.4678 0.4678 0.4894 0.4894 0.5309 0.5309 0.6894 0.6894 0.8785 0.8785 1.4394 1.4394 1.5530 1.5530 1.7947 1.7947 1.8914 1.8914 2.0156 2.0156 2.1746 2.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.9742 0.9742 0.6420 0.6420 0.0000 0.0000 0.0000 0.0000 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 0.1433 0.0707 ( 23108 PWs) bands (ev): -57.7690 -57.7690 -57.7660 -57.7660 -56.7313 -56.7313 -56.7313 -56.7313 -34.4270 -34.4270 -34.4131 -34.4131 -33.8497 -33.8497 -33.8306 -33.8306 -33.6030 -33.6030 -33.5967 -33.5967 -33.4852 -33.4852 -33.4790 -33.4790 -32.9226 -32.9226 -32.9218 -32.9218 -32.5950 -32.5950 -32.5935 -32.5935 -17.7902 -17.7902 -17.5655 -17.5655 -17.2193 -17.2193 -17.1705 -17.1705 -15.2521 -15.2521 -15.2430 -15.2430 -14.3100 -14.3100 -14.2980 -14.2980 -4.8653 -4.8653 -4.7546 -4.7546 -4.3449 -4.3449 -4.0703 -4.0703 -3.7849 -3.7849 -3.4985 -3.4985 -3.4101 -3.4101 -3.1821 -3.1821 -2.8534 -2.8534 -2.7207 -2.7207 -2.6216 -2.6216 -2.5069 -2.5069 -1.5399 -1.5399 -1.5003 -1.5003 -0.7185 -0.7185 -0.6361 -0.6361 -0.5307 -0.5307 -0.3934 -0.3934 -0.1802 -0.1802 -0.1617 -0.1617 0.2787 0.2787 0.3526 0.3526 0.3984 0.3984 0.4542 0.4542 0.4907 0.4907 0.5503 0.5503 0.6885 0.6885 0.8833 0.8833 1.4394 1.4394 1.5529 1.5529 1.7950 1.7950 1.8911 1.8911 2.0108 2.0108 2.1753 2.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9717 0.9717 0.3007 0.3007 0.0000 0.0000 0.0000 0.0000 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 0.1433-0.1435 ( 23129 PWs) bands (ev): -57.7690 -57.7690 -57.7660 -57.7660 -56.7313 -56.7313 -56.7313 -56.7313 -34.4270 -34.4270 -34.4131 -34.4131 -33.8497 -33.8497 -33.8306 -33.8306 -33.6030 -33.6030 -33.5967 -33.5967 -33.4852 -33.4852 -33.4790 -33.4790 -32.9226 -32.9226 -32.9218 -32.9218 -32.5950 -32.5950 -32.5935 -32.5935 -17.7902 -17.7902 -17.5655 -17.5655 -17.2194 -17.2194 -17.1705 -17.1705 -15.2523 -15.2523 -15.2429 -15.2429 -14.3082 -14.3082 -14.2999 -14.2999 -4.8651 -4.8651 -4.7545 -4.7545 -4.3440 -4.3440 -4.0714 -4.0714 -3.7855 -3.7855 -3.4985 -3.4985 -3.4098 -3.4098 -3.1821 -3.1821 -2.8534 -2.8534 -2.7207 -2.7207 -2.6220 -2.6220 -2.5072 -2.5072 -1.5445 -1.5445 -1.4963 -1.4963 -0.7192 -0.7192 -0.6339 -0.6339 -0.5304 -0.5304 -0.3944 -0.3944 -0.2026 -0.2026 -0.1208 -0.1208 0.2707 0.2707 0.3500 0.3500 0.4105 0.4105 0.4333 0.4333 0.4789 0.4789 0.5518 0.5518 0.7072 0.7072 0.8731 0.8731 1.4396 1.4396 1.5534 1.5534 1.7950 1.7950 1.8905 1.8905 2.0114 2.0114 2.1757 2.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9879 0.9879 0.2786 0.2786 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2867 0.0727 ( 23120 PWs) bands (ev): -57.7690 -57.7690 -57.7660 -57.7660 -56.7313 -56.7313 -56.7313 -56.7313 -34.4266 -34.4266 -34.4127 -34.4127 -33.8482 -33.8482 -33.8291 -33.8291 -33.6006 -33.6006 -33.5975 -33.5975 -33.4845 -33.4845 -33.4834 -33.4834 -32.9236 -32.9236 -32.9235 -32.9235 -32.5942 -32.5942 -32.5940 -32.5940 -17.7299 -17.7299 -17.5103 -17.5103 -17.2855 -17.2855 -17.2216 -17.2216 -15.2574 -15.2574 -15.2461 -15.2461 -14.3082 -14.3082 -14.2999 -14.2999 -4.8071 -4.8071 -4.7832 -4.7832 -4.3581 -4.3581 -4.1307 -4.1307 -3.6013 -3.6013 -3.5064 -3.5064 -3.4762 -3.4762 -3.2152 -3.2152 -2.7943 -2.7943 -2.7246 -2.7246 -2.6612 -2.6612 -2.4666 -2.4666 -1.5019 -1.5019 -1.4533 -1.4533 -0.7483 -0.7483 -0.6795 -0.6795 -0.5454 -0.5454 -0.3887 -0.3887 -0.1965 -0.1965 -0.1043 -0.1043 0.3045 0.3045 0.3828 0.3828 0.4092 0.4092 0.4603 0.4603 0.4797 0.4797 0.5160 0.5160 0.6451 0.6451 0.7318 0.7318 1.4274 1.4274 1.5013 1.5013 1.8074 1.8074 1.9270 1.9270 1.9900 1.9900 2.0771 2.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9969 0.9969 0.9872 0.9872 0.8424 0.8424 0.0004 0.0004 0.0000 0.0000 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 = 0.0000-0.2867 0.1798 ( 23143 PWs) bands (ev): -57.7690 -57.7690 -57.7660 -57.7660 -56.7313 -56.7313 -56.7313 -56.7313 -34.4266 -34.4266 -34.4127 -34.4127 -33.8482 -33.8482 -33.8291 -33.8291 -33.6006 -33.6006 -33.5975 -33.5975 -33.4845 -33.4845 -33.4834 -33.4834 -32.9236 -32.9236 -32.9235 -32.9235 -32.5942 -32.5942 -32.5940 -32.5940 -17.7299 -17.7299 -17.5103 -17.5103 -17.2855 -17.2855 -17.2216 -17.2216 -15.2573 -15.2573 -15.2462 -15.2462 -14.3096 -14.3096 -14.2984 -14.2984 -4.8074 -4.8074 -4.7833 -4.7833 -4.3588 -4.3588 -4.1295 -4.1295 -3.6010 -3.6010 -3.5064 -3.5064 -3.4761 -3.4761 -3.2152 -3.2152 -2.7943 -2.7943 -2.7246 -2.7246 -2.6614 -2.6614 -2.4662 -2.4662 -1.4981 -1.4981 -1.4557 -1.4557 -0.7479 -0.7479 -0.6840 -0.6840 -0.5456 -0.5456 -0.3879 -0.3879 -0.1823 -0.1823 -0.1335 -0.1335 0.3342 0.3342 0.3763 0.3763 0.3988 0.3988 0.4562 0.4562 0.4893 0.4893 0.5142 0.5142 0.6236 0.6236 0.7585 0.7585 1.4274 1.4274 1.5002 1.5002 1.8073 1.8073 1.9220 1.9220 1.9908 1.9908 2.0777 2.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9744 0.9744 0.8595 0.8595 0.0020 0.0020 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 23188 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7309 -56.7309 -34.4286 -34.4286 -34.4165 -34.4165 -33.8522 -33.8522 -33.8356 -33.8356 -33.6027 -33.6027 -33.5984 -33.5984 -33.4826 -33.4826 -33.4823 -33.4823 -32.9230 -32.9230 -32.9229 -32.9229 -32.5944 -32.5944 -32.5940 -32.5940 -17.8109 -17.8109 -17.6121 -17.6121 -17.1395 -17.1395 -17.1368 -17.1368 -15.2358 -15.2358 -15.2300 -15.2300 -14.3000 -14.3000 -14.2891 -14.2891 -4.8576 -4.8576 -4.7818 -4.7818 -4.3321 -4.3321 -4.0664 -4.0664 -3.8446 -3.8446 -3.5650 -3.5650 -3.3441 -3.3441 -3.3336 -3.3336 -3.0561 -3.0561 -2.9310 -2.9310 -2.6599 -2.6599 -2.6567 -2.6567 -1.5093 -1.5093 -1.4771 -1.4771 -0.7855 -0.7855 -0.6490 -0.6490 -0.5640 -0.5640 -0.5156 -0.5156 -0.1360 -0.1360 -0.0706 -0.0706 0.2201 0.2201 0.2938 0.2938 0.3954 0.3954 0.5432 0.5432 0.6745 0.6745 0.8456 0.8456 1.0426 1.0426 1.2597 1.2597 1.4242 1.4242 1.5450 1.5450 1.7454 1.7454 1.7894 1.7894 2.1278 2.1278 2.2594 2.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4200 0.4200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1071 ( 23173 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7309 -56.7309 -34.4286 -34.4286 -34.4165 -34.4165 -33.8522 -33.8522 -33.8356 -33.8356 -33.6027 -33.6027 -33.5984 -33.5984 -33.4826 -33.4826 -33.4823 -33.4823 -32.9230 -32.9230 -32.9229 -32.9229 -32.5944 -32.5944 -32.5940 -32.5940 -17.8109 -17.8109 -17.6121 -17.6121 -17.1395 -17.1395 -17.1368 -17.1368 -15.2359 -15.2359 -15.2298 -15.2298 -14.2986 -14.2986 -14.2905 -14.2905 -4.8575 -4.8575 -4.7818 -4.7818 -4.3314 -4.3314 -4.0673 -4.0673 -3.8445 -3.8445 -3.5652 -3.5652 -3.3440 -3.3440 -3.3335 -3.3335 -3.0561 -3.0561 -2.9309 -2.9309 -2.6600 -2.6600 -2.6570 -2.6570 -1.5135 -1.5135 -1.4730 -1.4730 -0.7858 -0.7858 -0.6498 -0.6498 -0.5646 -0.5646 -0.5168 -0.5168 -0.1225 -0.1225 -0.0772 -0.0772 0.2321 0.2321 0.2889 0.2889 0.4192 0.4192 0.5034 0.5034 0.6685 0.6685 0.8561 0.8561 1.0430 1.0430 1.2599 1.2599 1.4246 1.4246 1.5448 1.5448 1.7467 1.7467 1.7883 1.7883 2.1251 2.1251 2.2606 2.2606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9310 0.9310 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 0.0000 0.0000 k = 0.1667 0.1433-0.0364 ( 23150 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4282 -34.4282 -34.4161 -34.4161 -33.8507 -33.8507 -33.8342 -33.8342 -33.6027 -33.6027 -33.5967 -33.5967 -33.4875 -33.4875 -33.4813 -33.4813 -32.9247 -32.9247 -32.9239 -32.9239 -32.5948 -32.5948 -32.5933 -32.5933 -17.7629 -17.7629 -17.5679 -17.5679 -17.2063 -17.2063 -17.1638 -17.1638 -15.2409 -15.2409 -15.2330 -15.2330 -14.2991 -14.2991 -14.2899 -14.2899 -4.8424 -4.8424 -4.7407 -4.7407 -4.3347 -4.3347 -4.1101 -4.1101 -3.8513 -3.8513 -3.6244 -3.6244 -3.4204 -3.4204 -3.3071 -3.3071 -3.0052 -3.0052 -2.9174 -2.9174 -2.5926 -2.5926 -2.4867 -2.4867 -1.4921 -1.4921 -1.4611 -1.4611 -0.7877 -0.7877 -0.6745 -0.6745 -0.6115 -0.6115 -0.5899 -0.5899 -0.1335 -0.1335 -0.0730 -0.0730 0.2249 0.2249 0.2929 0.2929 0.3941 0.3941 0.5044 0.5044 0.6851 0.6851 0.8473 0.8473 0.9928 0.9928 1.1695 1.1695 1.3910 1.3910 1.5122 1.5122 1.7820 1.7820 1.8550 1.8550 2.0635 2.0635 2.2042 2.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9261 0.9261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1433 0.0707 ( 23155 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4282 -34.4282 -34.4161 -34.4161 -33.8507 -33.8507 -33.8342 -33.8342 -33.6027 -33.6027 -33.5967 -33.5967 -33.4875 -33.4875 -33.4813 -33.4813 -32.9247 -32.9247 -32.9239 -32.9239 -32.5948 -32.5948 -32.5933 -32.5933 -17.7629 -17.7629 -17.5679 -17.5679 -17.2063 -17.2063 -17.1638 -17.1638 -15.2409 -15.2409 -15.2331 -15.2331 -14.2997 -14.2997 -14.2893 -14.2893 -4.8426 -4.8426 -4.7408 -4.7408 -4.3349 -4.3349 -4.1094 -4.1094 -3.8515 -3.8515 -3.6243 -3.6243 -3.4202 -3.4202 -3.3071 -3.3071 -3.0052 -3.0052 -2.9175 -2.9175 -2.5932 -2.5932 -2.4860 -2.4860 -1.4895 -1.4895 -1.4631 -1.4631 -0.7872 -0.7872 -0.6743 -0.6743 -0.6112 -0.6112 -0.5919 -0.5919 -0.1306 -0.1306 -0.0802 -0.0802 0.2189 0.2189 0.2938 0.2938 0.4054 0.4054 0.4989 0.4989 0.6874 0.6874 0.8509 0.8509 0.9917 0.9917 1.1705 1.1705 1.3904 1.3904 1.5132 1.5132 1.7817 1.7817 1.8557 1.8557 2.0601 2.0601 2.2055 2.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9493 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1433-0.1435 ( 23178 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4282 -34.4282 -34.4161 -34.4161 -33.8507 -33.8507 -33.8342 -33.8342 -33.6027 -33.6027 -33.5967 -33.5967 -33.4875 -33.4875 -33.4813 -33.4813 -32.9247 -32.9247 -32.9239 -32.9239 -32.5948 -32.5948 -32.5933 -32.5933 -17.7629 -17.7629 -17.5679 -17.5679 -17.2063 -17.2063 -17.1638 -17.1638 -15.2410 -15.2410 -15.2330 -15.2330 -14.2982 -14.2982 -14.2909 -14.2909 -4.8424 -4.8424 -4.7407 -4.7407 -4.3342 -4.3342 -4.1105 -4.1105 -3.8514 -3.8514 -3.6245 -3.6245 -3.4203 -3.4203 -3.3070 -3.3070 -3.0052 -3.0052 -2.9174 -2.9174 -2.5937 -2.5937 -2.4860 -2.4860 -1.4939 -1.4939 -1.4594 -1.4594 -0.7875 -0.7875 -0.6744 -0.6744 -0.6109 -0.6109 -0.5922 -0.5922 -0.1244 -0.1244 -0.0786 -0.0786 0.2326 0.2326 0.2875 0.2875 0.4282 0.4282 0.4627 0.4627 0.6794 0.6794 0.8577 0.8577 0.9912 0.9912 1.1701 1.1701 1.3908 1.3908 1.5134 1.5134 1.7805 1.7805 1.8561 1.8561 2.0607 2.0607 2.2054 2.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2867 0.0727 ( 23156 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4277 -34.4277 -34.4157 -34.4157 -33.8492 -33.8492 -33.8327 -33.8327 -33.6003 -33.6003 -33.5976 -33.5976 -33.4867 -33.4867 -33.4857 -33.4857 -32.9258 -32.9258 -32.9256 -32.9256 -32.5940 -32.5940 -32.5938 -32.5938 -17.7033 -17.7033 -17.5125 -17.5125 -17.2713 -17.2713 -17.2155 -17.2155 -15.2459 -15.2459 -15.2363 -15.2363 -14.2981 -14.2981 -14.2909 -14.2909 -4.7945 -4.7945 -4.7654 -4.7654 -4.3437 -4.3437 -4.1509 -4.1509 -3.8087 -3.8087 -3.6423 -3.6423 -3.3728 -3.3728 -3.3167 -3.3167 -2.9460 -2.9460 -2.9044 -2.9044 -2.6353 -2.6353 -2.4547 -2.4547 -1.4584 -1.4584 -1.4170 -1.4170 -0.7973 -0.7973 -0.7028 -0.7028 -0.6297 -0.6297 -0.5875 -0.5875 -0.1265 -0.1265 -0.0705 -0.0705 0.2278 0.2278 0.2888 0.2888 0.3930 0.3930 0.4606 0.4606 0.7339 0.7339 0.8261 0.8261 0.9757 0.9757 1.0268 1.0268 1.3872 1.3872 1.4596 1.4596 1.7937 1.7937 1.9537 1.9537 1.9844 1.9844 2.1091 2.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2867 0.1798 ( 23149 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4277 -34.4277 -34.4157 -34.4157 -33.8492 -33.8492 -33.8327 -33.8327 -33.6003 -33.6003 -33.5976 -33.5976 -33.4867 -33.4867 -33.4857 -33.4857 -32.9258 -32.9258 -32.9256 -32.9256 -32.5940 -32.5940 -32.5938 -32.5938 -17.7033 -17.7033 -17.5125 -17.5125 -17.2713 -17.2713 -17.2155 -17.2155 -15.2459 -15.2459 -15.2363 -15.2363 -14.2994 -14.2994 -14.2897 -14.2897 -4.7947 -4.7947 -4.7655 -4.7655 -4.3443 -4.3443 -4.1499 -4.1499 -3.8088 -3.8088 -3.6422 -3.6422 -3.3727 -3.3727 -3.3165 -3.3165 -2.9459 -2.9459 -2.9045 -2.9045 -2.6354 -2.6354 -2.4545 -2.4545 -1.4549 -1.4549 -1.4193 -1.4193 -0.7965 -0.7965 -0.7030 -0.7030 -0.6339 -0.6339 -0.5855 -0.5855 -0.1267 -0.1267 -0.0778 -0.0778 0.2160 0.2160 0.2924 0.2924 0.4180 0.4180 0.4497 0.4497 0.7405 0.7405 0.8185 0.8185 0.9772 0.9772 1.0300 1.0300 1.3868 1.3868 1.4602 1.4602 1.7950 1.7950 1.9511 1.9511 1.9840 1.9840 2.1098 2.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 23226 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4303 -34.4303 -34.4234 -34.4234 -33.8532 -33.8532 -33.8437 -33.8437 -33.6016 -33.6016 -33.5991 -33.5991 -33.4872 -33.4872 -33.4870 -33.4870 -32.9271 -32.9271 -32.9270 -32.9270 -32.5940 -32.5940 -32.5937 -32.5937 -17.7435 -17.7435 -17.6285 -17.6285 -17.1198 -17.1198 -17.1181 -17.1181 -15.2133 -15.2133 -15.2100 -15.2100 -14.2786 -14.2786 -14.2723 -14.2723 -4.8091 -4.8091 -4.7624 -4.7624 -4.3526 -4.3526 -4.3003 -4.3003 -3.8032 -3.8032 -3.6635 -3.6635 -3.6331 -3.6331 -3.5135 -3.5135 -3.2057 -3.2057 -3.1933 -3.1933 -2.6229 -2.6229 -2.6176 -2.6176 -1.4425 -1.4425 -1.4287 -1.4287 -1.0999 -1.0999 -0.9847 -0.9847 -0.5113 -0.5113 -0.4714 -0.4714 -0.0725 -0.0725 -0.0240 -0.0240 -0.0072 -0.0072 0.0368 0.0368 0.4951 0.4951 0.5553 0.5553 1.2446 1.2446 1.3586 1.3586 1.3918 1.3918 1.4148 1.4148 1.6620 1.6620 1.7825 1.7825 2.0701 2.0701 2.0849 2.0849 2.2301 2.2301 2.3237 2.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.2294 0.2294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1071 ( 23183 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4303 -34.4303 -34.4234 -34.4234 -33.8532 -33.8532 -33.8437 -33.8437 -33.6016 -33.6016 -33.5991 -33.5991 -33.4872 -33.4872 -33.4870 -33.4870 -32.9271 -32.9271 -32.9270 -32.9270 -32.5940 -32.5940 -32.5937 -32.5937 -17.7435 -17.7435 -17.6285 -17.6285 -17.1198 -17.1198 -17.1181 -17.1181 -15.2133 -15.2133 -15.2099 -15.2099 -14.2778 -14.2778 -14.2731 -14.2731 -4.8090 -4.8090 -4.7624 -4.7624 -4.3523 -4.3523 -4.3005 -4.3005 -3.8032 -3.8032 -3.6637 -3.6637 -3.6328 -3.6328 -3.5137 -3.5137 -3.2056 -3.2056 -3.1933 -3.1933 -2.6237 -2.6237 -2.6169 -2.6169 -1.4453 -1.4453 -1.4266 -1.4266 -1.0990 -1.0990 -0.9841 -0.9841 -0.5117 -0.5117 -0.4712 -0.4712 -0.0871 -0.0871 -0.0613 -0.0613 0.0169 0.0169 0.0692 0.0692 0.5084 0.5084 0.5394 0.5394 1.2430 1.2430 1.3591 1.3591 1.3926 1.3926 1.4138 1.4138 1.6629 1.6629 1.7800 1.7800 2.0704 2.0704 2.0849 2.0849 2.2300 2.2300 2.3268 2.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9031 0.9031 0.4901 0.4901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1433-0.0364 ( 23204 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4299 -34.4299 -34.4230 -34.4230 -33.8518 -33.8518 -33.8422 -33.8422 -33.6022 -33.6022 -33.5967 -33.5967 -33.4921 -33.4921 -33.4859 -33.4859 -32.9289 -32.9289 -32.9280 -32.9280 -32.5945 -32.5945 -32.5930 -32.5930 -17.6970 -17.6970 -17.5839 -17.5839 -17.1778 -17.1778 -17.1527 -17.1527 -15.2179 -15.2179 -15.2134 -15.2134 -14.2781 -14.2781 -14.2728 -14.2728 -4.8036 -4.8036 -4.7348 -4.7348 -4.3474 -4.3474 -4.3049 -4.3049 -3.9057 -3.9057 -3.8087 -3.8087 -3.5514 -3.5514 -3.3907 -3.3907 -3.2259 -3.2259 -3.1922 -3.1922 -2.5440 -2.5440 -2.4719 -2.4719 -1.4286 -1.4286 -1.4116 -1.4116 -1.0877 -1.0877 -0.9579 -0.9579 -0.5980 -0.5980 -0.5577 -0.5577 -0.0836 -0.0836 -0.0436 -0.0436 0.0033 0.0033 0.0608 0.0608 0.4806 0.4806 0.5334 0.5334 1.2083 1.2083 1.2721 1.2721 1.3833 1.3833 1.4254 1.4254 1.6894 1.6894 1.7811 1.7811 1.9715 1.9715 2.0411 2.0411 2.2365 2.2365 2.3286 2.3286 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 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-2.4717 -2.4717 -1.4266 -1.4266 -1.4128 -1.4128 -1.0877 -1.0877 -0.9581 -0.9581 -0.5975 -0.5975 -0.5599 -0.5599 -0.0721 -0.0721 -0.0242 -0.0242 -0.0113 -0.0113 0.0431 0.0431 0.4882 0.4882 0.5252 0.5252 1.2088 1.2088 1.2724 1.2724 1.3850 1.3850 1.4254 1.4254 1.6918 1.6918 1.7814 1.7814 1.9702 1.9702 2.0417 2.0417 2.2362 2.2362 2.3304 2.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9764 0.9764 0.7310 0.7310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1433-0.1435 ( 23215 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4299 -34.4299 -34.4230 -34.4230 -33.8518 -33.8518 -33.8422 -33.8422 -33.6022 -33.6022 -33.5967 -33.5967 -33.4921 -33.4921 -33.4859 -33.4859 -32.9289 -32.9289 -32.9280 -32.9280 -32.5945 -32.5945 -32.5930 -32.5930 -17.6970 -17.6970 -17.5840 -17.5840 -17.1778 -17.1778 -17.1527 -17.1527 -15.2179 -15.2179 -15.2134 -15.2134 -14.2775 -14.2775 -14.2733 -14.2733 -4.8036 -4.8036 -4.7348 -4.7348 -4.3472 -4.3472 -4.3051 -4.3051 -3.9057 -3.9057 -3.8087 -3.8087 -3.5512 -3.5512 -3.3909 -3.3909 -3.2259 -3.2259 -3.1923 -3.1923 -2.5445 -2.5445 -2.4715 -2.4715 -1.4295 -1.4295 -1.4108 -1.4108 -1.0870 -1.0870 -0.9576 -0.9576 -0.5979 -0.5979 -0.5580 -0.5580 -0.0819 -0.0819 -0.0726 -0.0726 0.0183 0.0183 0.0752 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0.0000 k = 0.3333-0.2867 0.0727 ( 23208 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4295 -34.4295 -34.4226 -34.4226 -33.8503 -33.8503 -33.8407 -33.8407 -33.5995 -33.5995 -33.5979 -33.5979 -33.4911 -33.4911 -33.4905 -33.4905 -32.9299 -32.9299 -32.9298 -32.9298 -32.5936 -32.5936 -32.5935 -32.5935 -17.6390 -17.6390 -17.5282 -17.5282 -17.2391 -17.2391 -17.2065 -17.2065 -15.2224 -15.2224 -15.2169 -15.2169 -14.2775 -14.2775 -14.2733 -14.2733 -4.7808 -4.7808 -4.7480 -4.7480 -4.3457 -4.3457 -4.3121 -4.3121 -3.9759 -3.9759 -3.8827 -3.8827 -3.4228 -3.4228 -3.2923 -3.2923 -3.1958 -3.1958 -3.1775 -3.1775 -2.5839 -2.5839 -2.4639 -2.4639 -1.3989 -1.3989 -1.3718 -1.3718 -1.0725 -1.0725 -0.9249 -0.9249 -0.6312 -0.6312 -0.5993 -0.5993 -0.0787 -0.0787 -0.0734 -0.0734 0.0143 0.0143 0.0773 0.0773 0.4628 0.4628 0.5100 0.5100 1.1637 1.1637 1.2320 1.2320 1.3506 1.3506 1.4146 1.4146 1.6763 1.6763 1.7944 1.7944 1.9253 1.9253 1.9473 1.9473 2.2352 2.2352 2.3240 2.3240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.8925 0.8925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2867 0.1798 ( 23187 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4295 -34.4295 -34.4226 -34.4226 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 23204 PWs) bands (ev): -57.7663 -57.7663 -57.7663 -57.7663 -56.7300 -56.7300 -56.7300 -56.7300 -34.4290 -34.4290 -34.4290 -34.4290 -33.8507 -33.8507 -33.8507 -33.8507 -33.6002 -33.6002 -33.6002 -33.6002 -33.4894 -33.4894 -33.4894 -33.4894 -32.9291 -32.9291 -32.9291 -32.9291 -32.5937 -32.5937 -32.5937 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-2.4941 -2.4941 -1.4058 -1.4058 -1.4057 -1.4057 -1.1492 -1.1492 -1.1485 -1.1485 -0.5594 -0.5594 -0.5559 -0.5559 -0.1360 -0.1360 -0.1357 -0.1357 0.0121 0.0121 0.0126 0.0126 0.5270 0.5270 0.5275 0.5275 1.2507 1.2507 1.2565 1.2565 1.6482 1.6482 1.6537 1.6537 1.7820 1.7820 1.7851 1.7851 2.1744 2.1744 2.1769 2.1769 2.6820 2.6820 2.6918 2.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7039 0.7039 0.6962 0.6962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1433 0.0707 ( 23210 PWs) bands (ev): -57.7663 -57.7663 -57.7663 -57.7663 -56.7300 -56.7300 -56.7300 -56.7300 -34.4288 -34.4288 -34.4285 -34.4285 -33.8497 -33.8497 -33.8488 -33.8488 -33.6019 -33.6019 -33.5968 -33.5968 -33.4945 -33.4945 -33.4882 -33.4882 -32.9310 -32.9310 -32.9301 -32.9301 -32.5943 -32.5943 -32.5928 -32.5928 -17.6307 -17.6307 -17.6251 -17.6251 -17.1584 -17.1584 -17.1520 -17.1520 -15.2052 -15.2052 -15.2046 -15.2046 -14.2659 -14.2659 -14.2658 -14.2658 -4.7744 -4.7744 -4.7703 -4.7703 -4.3958 -4.3958 -4.3922 -4.3922 -3.9068 -3.9068 -3.9064 -3.9064 -3.5180 -3.5180 -3.5160 -3.5160 -3.2867 -3.2867 -3.2867 -3.2867 -2.4990 -2.4990 -2.4941 -2.4941 -1.4052 -1.4052 -1.4051 -1.4051 -1.1497 -1.1497 -1.1489 -1.1489 -0.5602 -0.5602 -0.5568 -0.5568 -0.1218 -0.1218 -0.1211 -0.1211 -0.0026 -0.0026 -0.0012 -0.0012 0.5260 0.5260 0.5262 0.5262 1.2511 1.2511 1.2571 1.2571 1.6497 1.6497 1.6553 1.6553 1.7820 1.7820 1.7851 1.7851 2.1763 2.1763 2.1788 2.1788 2.6809 2.6809 2.6908 2.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7196 0.7196 0.7160 0.7160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1433-0.1435 ( 23182 PWs) bands (ev): -57.7663 -57.7663 -57.7663 -57.7663 -56.7300 -56.7300 -56.7300 -56.7300 -34.4288 -34.4288 -34.4285 -34.4285 -33.8497 -33.8497 -33.8488 -33.8488 -33.6019 -33.6019 -33.5968 -33.5968 -33.4945 -33.4945 -33.4882 -33.4882 -32.9310 -32.9310 -32.9301 -32.9301 -32.5943 -32.5943 -32.5928 -32.5928 -17.6307 -17.6307 -17.6251 -17.6251 -17.1584 -17.1584 -17.1520 -17.1520 -15.2052 -15.2052 -15.2046 -15.2046 -14.2659 -14.2659 -14.2658 -14.2658 -4.7744 -4.7744 -4.7703 -4.7703 -4.3958 -4.3958 -4.3922 -4.3922 -3.9068 -3.9068 -3.9064 -3.9064 -3.5180 -3.5180 -3.5160 -3.5160 -3.2867 -3.2867 -3.2867 -3.2867 -2.4990 -2.4990 -2.4941 -2.4941 -1.4057 -1.4057 -1.4056 -1.4056 -1.1485 -1.1485 -1.1478 -1.1478 -0.5593 -0.5593 -0.5559 -0.5559 -0.1492 -0.1492 -0.1487 -0.1487 0.0254 0.0254 0.0266 0.0266 0.5268 0.5268 0.5271 0.5271 1.2497 1.2497 1.2556 1.2556 1.6484 1.6484 1.6539 1.6539 1.7831 1.7831 1.7863 1.7863 2.1758 2.1758 2.1784 2.1784 2.6796 2.6796 2.6896 2.6896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7075 0.7075 0.7027 0.7027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2867 0.0727 ( 23192 PWs) bands (ev): -57.7663 -57.7663 -57.7663 -57.7663 -56.7300 -56.7300 -56.7300 -56.7300 -34.4282 -34.4282 -34.4282 -34.4282 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9141 0.9141 0.9141 0.9141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2867 0.1798 ( 23162 PWs) bands (ev): -57.7663 -57.7663 -57.7663 -57.7663 -56.7300 -56.7300 -56.7300 -56.7300 -34.4282 -34.4282 -34.4282 -34.4282 -33.8477 -33.8477 -33.8477 -33.8477 -33.5985 -33.5985 -33.5985 -33.5985 -33.4932 -33.4932 -33.4932 -33.4932 -32.9319 -32.9319 -32.9319 -32.9319 -32.5934 -32.5934 -32.5934 -32.5934 -17.5714 -17.5714 -17.5714 -17.5714 -17.2124 -17.2124 -17.2124 -17.2124 -15.2089 -15.2089 -15.2089 -15.2089 -14.2658 -14.2658 -14.2658 -14.2658 -4.7728 -4.7728 -4.7728 -4.7728 -4.3934 -4.3934 -4.3934 -4.3934 -3.9914 -3.9914 -3.9914 -3.9914 -3.3726 -3.3726 -3.3726 -3.3726 -3.2764 -3.2764 -3.2764 -3.2764 -2.5183 -2.5183 -2.5183 -2.5183 -1.3740 -1.3740 -1.3740 -1.3740 -1.1157 -1.1157 -1.1157 -1.1157 -0.5968 -0.5968 -0.5968 -0.5968 -0.1305 -0.1305 -0.1299 -0.1299 0.0068 0.0068 0.0074 0.0074 0.5045 0.5045 0.5046 0.5046 1.1957 1.1957 1.1957 1.1957 1.6708 1.6708 1.6708 1.6708 1.8015 1.8015 1.8015 1.8015 2.0310 2.0310 2.0310 2.0310 2.6336 2.6336 2.6337 2.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9255 0.9255 0.9251 0.9251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.1071 ( 23173 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7309 -56.7309 -34.4286 -34.4286 -34.4165 -34.4165 -33.8522 -33.8522 -33.8356 -33.8356 -33.6027 -33.6027 -33.5984 -33.5984 -33.4826 -33.4826 -33.4823 -33.4823 -32.9230 -32.9230 -32.9229 -32.9229 -32.5944 -32.5944 -32.5940 -32.5940 -17.8109 -17.8109 -17.6121 -17.6121 -17.1395 -17.1395 -17.1368 -17.1368 -15.2359 -15.2359 -15.2298 -15.2298 -14.2986 -14.2986 -14.2905 -14.2905 -4.8575 -4.8575 -4.7818 -4.7818 -4.3314 -4.3314 -4.0673 -4.0673 -3.8445 -3.8445 -3.5652 -3.5652 -3.3440 -3.3440 -3.3335 -3.3335 -3.0561 -3.0561 -2.9309 -2.9309 -2.6600 -2.6600 -2.6570 -2.6570 -1.5135 -1.5135 -1.4730 -1.4730 -0.7858 -0.7858 -0.6498 -0.6498 -0.5646 -0.5646 -0.5168 -0.5168 -0.1225 -0.1225 -0.0772 -0.0772 0.2321 0.2321 0.2889 0.2889 0.4192 0.4192 0.5034 0.5034 0.6685 0.6685 0.8561 0.8561 1.0430 1.0430 1.2599 1.2599 1.4246 1.4246 1.5448 1.5448 1.7467 1.7467 1.7883 1.7883 2.1251 2.1251 2.2606 2.2606 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 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-2.4867 -2.4867 -1.4921 -1.4921 -1.4611 -1.4611 -0.7877 -0.7877 -0.6745 -0.6745 -0.6115 -0.6115 -0.5899 -0.5899 -0.1335 -0.1335 -0.0730 -0.0730 0.2249 0.2249 0.2929 0.2929 0.3941 0.3941 0.5044 0.5044 0.6851 0.6851 0.8473 0.8473 0.9928 0.9928 1.1695 1.1695 1.3910 1.3910 1.5122 1.5122 1.7820 1.7820 1.8550 1.8550 2.0635 2.0635 2.2042 2.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9261 0.9261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1433-0.0707 ( 23155 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4282 -34.4282 -34.4161 -34.4161 -33.8507 -33.8507 -33.8342 -33.8342 -33.6027 -33.6027 -33.5967 -33.5967 -33.4875 -33.4875 -33.4813 -33.4813 -32.9247 -32.9247 -32.9239 -32.9239 -32.5948 -32.5948 -32.5933 -32.5933 -17.7629 -17.7629 -17.5679 -17.5679 -17.2063 -17.2063 -17.1638 -17.1638 -15.2409 -15.2409 -15.2331 -15.2331 -14.2997 -14.2997 -14.2893 -14.2893 -4.8426 -4.8426 -4.7408 -4.7408 -4.3349 -4.3349 -4.1094 -4.1094 -3.8515 -3.8515 -3.6243 -3.6243 -3.4202 -3.4202 -3.3071 -3.3071 -3.0052 -3.0052 -2.9175 -2.9175 -2.5932 -2.5932 -2.4860 -2.4860 -1.4895 -1.4895 -1.4631 -1.4631 -0.7872 -0.7872 -0.6743 -0.6743 -0.6112 -0.6112 -0.5919 -0.5919 -0.1306 -0.1306 -0.0802 -0.0802 0.2189 0.2189 0.2938 0.2938 0.4054 0.4054 0.4989 0.4989 0.6874 0.6874 0.8509 0.8509 0.9917 0.9917 1.1705 1.1705 1.3904 1.3904 1.5132 1.5132 1.7817 1.7817 1.8557 1.8557 2.0601 2.0601 2.2055 2.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9493 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1433 0.1435 ( 23178 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4282 -34.4282 -34.4161 -34.4161 -33.8507 -33.8507 -33.8342 -33.8342 -33.6027 -33.6027 -33.5967 -33.5967 -33.4875 -33.4875 -33.4813 -33.4813 -32.9247 -32.9247 -32.9239 -32.9239 -32.5948 -32.5948 -32.5933 -32.5933 -17.7629 -17.7629 -17.5679 -17.5679 -17.2063 -17.2063 -17.1638 -17.1638 -15.2410 -15.2410 -15.2330 -15.2330 -14.2982 -14.2982 -14.2909 -14.2909 -4.8424 -4.8424 -4.7407 -4.7407 -4.3342 -4.3342 -4.1105 -4.1105 -3.8514 -3.8514 -3.6245 -3.6245 -3.4203 -3.4203 -3.3070 -3.3070 -3.0052 -3.0052 -2.9174 -2.9174 -2.5937 -2.5937 -2.4860 -2.4860 -1.4939 -1.4939 -1.4594 -1.4594 -0.7875 -0.7875 -0.6744 -0.6744 -0.6109 -0.6109 -0.5922 -0.5922 -0.1244 -0.1244 -0.0786 -0.0786 0.2326 0.2326 0.2875 0.2875 0.4282 0.4282 0.4627 0.4627 0.6794 0.6794 0.8577 0.8577 0.9912 0.9912 1.1701 1.1701 1.3908 1.3908 1.5134 1.5134 1.7805 1.7805 1.8561 1.8561 2.0607 2.0607 2.2054 2.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2867-0.1798 ( 23149 PWs) bands (ev): -57.7685 -57.7685 -57.7659 -57.7659 -56.7310 -56.7310 -56.7310 -56.7310 -34.4277 -34.4277 -34.4157 -34.4157 -33.8492 -33.8492 -33.8327 -33.8327 -33.6003 -33.6003 -33.5976 -33.5976 -33.4867 -33.4867 -33.4857 -33.4857 -32.9258 -32.9258 -32.9256 -32.9256 -32.5940 -32.5940 -32.5938 -32.5938 -17.7033 -17.7033 -17.5125 -17.5125 -17.2713 -17.2713 -17.2155 -17.2155 -15.2459 -15.2459 -15.2363 -15.2363 -14.2994 -14.2994 -14.2897 -14.2897 -4.7947 -4.7947 -4.7655 -4.7655 -4.3443 -4.3443 -4.1499 -4.1499 -3.8088 -3.8088 -3.6422 -3.6422 -3.3727 -3.3727 -3.3165 -3.3165 -2.9459 -2.9459 -2.9045 -2.9045 -2.6354 -2.6354 -2.4545 -2.4545 -1.4549 -1.4549 -1.4193 -1.4193 -0.7965 -0.7965 -0.7030 -0.7030 -0.6339 -0.6339 -0.5855 -0.5855 -0.1267 -0.1267 -0.0778 -0.0778 0.2160 0.2160 0.2924 0.2924 0.4180 0.4180 0.4497 0.4497 0.7405 0.7405 0.8185 0.8185 0.9772 0.9772 1.0300 1.0300 1.3868 1.3868 1.4602 1.4602 1.7950 1.7950 1.9511 1.9511 1.9840 1.9840 2.1098 2.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.1071 ( 23183 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4303 -34.4303 -34.4234 -34.4234 -33.8532 -33.8532 -33.8437 -33.8437 -33.6016 -33.6016 -33.5991 -33.5991 -33.4872 -33.4872 -33.4870 -33.4870 -32.9271 -32.9271 -32.9270 -32.9270 -32.5940 -32.5940 -32.5937 -32.5937 -17.7435 -17.7435 -17.6285 -17.6285 -17.1198 -17.1198 -17.1181 -17.1181 -15.2133 -15.2133 -15.2099 -15.2099 -14.2778 -14.2778 -14.2731 -14.2731 -4.8090 -4.8090 -4.7624 -4.7624 -4.3523 -4.3523 -4.3005 -4.3005 -3.8032 -3.8032 -3.6637 -3.6637 -3.6328 -3.6328 -3.5137 -3.5137 -3.2056 -3.2056 -3.1933 -3.1933 -2.6237 -2.6237 -2.6169 -2.6169 -1.4453 -1.4453 -1.4266 -1.4266 -1.0990 -1.0990 -0.9841 -0.9841 -0.5117 -0.5117 -0.4712 -0.4712 -0.0871 -0.0871 -0.0613 -0.0613 0.0169 0.0169 0.0692 0.0692 0.5084 0.5084 0.5394 0.5394 1.2430 1.2430 1.3591 1.3591 1.3926 1.3926 1.4138 1.4138 1.6629 1.6629 1.7800 1.7800 2.0704 2.0704 2.0849 2.0849 2.2300 2.2300 2.3268 2.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9031 0.9031 0.4901 0.4901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1433 0.0364 ( 23204 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4299 -34.4299 -34.4230 -34.4230 -33.8518 -33.8518 -33.8422 -33.8422 -33.6022 -33.6022 -33.5967 -33.5967 -33.4921 -33.4921 -33.4859 -33.4859 -32.9289 -32.9289 -32.9280 -32.9280 -32.5945 -32.5945 -32.5930 -32.5930 -17.6970 -17.6970 -17.5839 -17.5839 -17.1778 -17.1778 -17.1527 -17.1527 -15.2179 -15.2179 -15.2134 -15.2134 -14.2781 -14.2781 -14.2728 -14.2728 -4.8036 -4.8036 -4.7348 -4.7348 -4.3474 -4.3474 -4.3049 -4.3049 -3.9057 -3.9057 -3.8087 -3.8087 -3.5514 -3.5514 -3.3907 -3.3907 -3.2259 -3.2259 -3.1922 -3.1922 -2.5440 -2.5440 -2.4719 -2.4719 -1.4286 -1.4286 -1.4116 -1.4116 -1.0877 -1.0877 -0.9579 -0.9579 -0.5980 -0.5980 -0.5577 -0.5577 -0.0836 -0.0836 -0.0436 -0.0436 0.0033 0.0033 0.0608 0.0608 0.4806 0.4806 0.5334 0.5334 1.2083 1.2083 1.2721 1.2721 1.3833 1.3833 1.4254 1.4254 1.6894 1.6894 1.7811 1.7811 1.9715 1.9715 2.0411 2.0411 2.2365 2.2365 2.3286 2.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.5979 0.5979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1433-0.0707 ( 23197 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4299 -34.4299 -34.4230 -34.4230 -33.8518 -33.8518 -33.8422 -33.8422 -33.6022 -33.6022 -33.5967 -33.5967 -33.4921 -33.4921 -33.4859 -33.4859 -32.9289 -32.9289 -32.9280 -32.9280 -32.5945 -32.5945 -32.5930 -32.5930 -17.6970 -17.6970 -17.5839 -17.5839 -17.1778 -17.1778 -17.1527 -17.1527 -15.2178 -15.2178 -15.2135 -15.2135 -14.2785 -14.2785 -14.2724 -14.2724 -4.8037 -4.8037 -4.7348 -4.7348 -4.3475 -4.3475 -4.3047 -4.3047 -3.9056 -3.9056 -3.8088 -3.8088 -3.5510 -3.5510 -3.3908 -3.3908 -3.2260 -3.2260 -3.1924 -3.1924 -2.5443 -2.5443 -2.4717 -2.4717 -1.4266 -1.4266 -1.4128 -1.4128 -1.0877 -1.0877 -0.9581 -0.9581 -0.5975 -0.5975 -0.5599 -0.5599 -0.0721 -0.0721 -0.0242 -0.0242 -0.0113 -0.0113 0.0431 0.0431 0.4882 0.4882 0.5252 0.5252 1.2088 1.2088 1.2724 1.2724 1.3850 1.3850 1.4254 1.4254 1.6918 1.6918 1.7814 1.7814 1.9702 1.9702 2.0417 2.0417 2.2362 2.2362 2.3304 2.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9764 0.9764 0.7310 0.7310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1433 0.1435 ( 23215 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4299 -34.4299 -34.4230 -34.4230 -33.8518 -33.8518 -33.8422 -33.8422 -33.6022 -33.6022 -33.5967 -33.5967 -33.4921 -33.4921 -33.4859 -33.4859 -32.9289 -32.9289 -32.9280 -32.9280 -32.5945 -32.5945 -32.5930 -32.5930 -17.6970 -17.6970 -17.5840 -17.5840 -17.1778 -17.1778 -17.1527 -17.1527 -15.2179 -15.2179 -15.2134 -15.2134 -14.2775 -14.2775 -14.2733 -14.2733 -4.8036 -4.8036 -4.7348 -4.7348 -4.3472 -4.3472 -4.3051 -4.3051 -3.9057 -3.9057 -3.8087 -3.8087 -3.5512 -3.5512 -3.3909 -3.3909 -3.2259 -3.2259 -3.1923 -3.1923 -2.5445 -2.5445 -2.4715 -2.4715 -1.4295 -1.4295 -1.4108 -1.4108 -1.0870 -1.0870 -0.9576 -0.9576 -0.5979 -0.5979 -0.5580 -0.5580 -0.0819 -0.0819 -0.0726 -0.0726 0.0183 0.0183 0.0752 0.0752 0.4983 0.4983 0.5145 0.5145 1.2080 1.2080 1.2715 1.2715 1.3836 1.3836 1.4249 1.4249 1.6901 1.6901 1.7789 1.7789 1.9735 1.9735 2.0417 2.0417 2.2358 2.2358 2.3309 2.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9515 0.9515 0.8564 0.8564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2867-0.1798 ( 23187 PWs) bands (ev): -57.7674 -57.7674 -57.7659 -57.7659 -56.7303 -56.7303 -56.7303 -56.7303 -34.4295 -34.4295 -34.4226 -34.4226 -33.8503 -33.8503 -33.8407 -33.8407 -33.5995 -33.5995 -33.5979 -33.5979 -33.4911 -33.4911 -33.4905 -33.4905 -32.9299 -32.9299 -32.9298 -32.9298 -32.5936 -32.5936 -32.5935 -32.5935 -17.6390 -17.6390 -17.5282 -17.5282 -17.2391 -17.2391 -17.2065 -17.2065 -15.2223 -15.2223 -15.2170 -15.2170 -14.2782 -14.2782 -14.2726 -14.2726 -4.7808 -4.7808 -4.7480 -4.7480 -4.3460 -4.3460 -4.3118 -4.3118 -3.9757 -3.9757 -3.8829 -3.8829 -3.4227 -3.4227 -3.2922 -3.2922 -3.1958 -3.1958 -3.1776 -3.1776 -2.5839 -2.5839 -2.4638 -2.4638 -1.3966 -1.3966 -1.3731 -1.3731 -1.0725 -1.0725 -0.9251 -0.9251 -0.6314 -0.6314 -0.6022 -0.6022 -0.0754 -0.0754 -0.0293 -0.0293 -0.0101 -0.0101 0.0521 0.0521 0.4746 0.4746 0.4976 0.4976 1.1638 1.1638 1.2321 1.2321 1.3552 1.3552 1.4147 1.4147 1.6769 1.6769 1.7975 1.7975 1.9241 1.9241 1.9453 1.9453 2.2357 2.2357 2.3247 2.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.9540 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5388 ev ! total energy = -720.91882550 Ry Harris-Foulkes estimate = -720.91882551 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -898.68261165 Ry hartree contribution = 462.87533775 Ry xc contribution = -114.94199389 Ry ewald contribution = -170.16840607 Ry smearing contrib. (-TS) = -0.00115164 Ry convergence has been achieved in 35 iterations Writing output data file TiO2.save init_run : 6.65s CPU 6.85s WALL ( 1 calls) electrons : 879.16s CPU 901.13s WALL ( 1 calls) Called by init_run: wfcinit : 6.36s CPU 6.45s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 782.28s CPU 802.89s WALL ( 35 calls) sum_band : 94.56s CPU 95.85s WALL ( 35 calls) v_of_rho : 0.20s CPU 0.22s WALL ( 36 calls) v_h : 0.02s CPU 0.02s WALL ( 36 calls) v_xc : 0.19s CPU 0.20s WALL ( 36 calls) newd : 1.62s CPU 1.62s WALL ( 36 calls) mix_rho : 0.34s CPU 0.33s WALL ( 35 calls) Called by c_bands: init_us_2 : 2.02s CPU 2.34s WALL ( 2698 calls) cegterg : 755.04s CPU 774.59s WALL ( 1330 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.56s WALL ( 1330 calls) addusdens : 0.29s CPU 0.28s WALL ( 35 calls) Called by *egterg: h_psi : 465.93s CPU 472.00s WALL ( 6762 calls) s_psi : 21.62s CPU 21.39s WALL ( 6762 calls) g_psi : 0.94s CPU 1.05s WALL ( 5394 calls) cdiaghg : 157.90s CPU 158.31s WALL ( 6724 calls) cegterg:over : 42.56s CPU 42.75s WALL ( 5394 calls) cegterg:upda : 35.72s CPU 35.59s WALL ( 5394 calls) cegterg:last : 15.66s CPU 15.69s WALL ( 1455 calls) cdiaghg:chol : 7.29s CPU 7.28s WALL ( 6724 calls) cdiaghg:inve : 5.17s CPU 5.22s WALL ( 6724 calls) cdiaghg:para : 10.58s CPU 10.77s WALL ( 13448 calls) Called by h_psi: h_psi:vloc : 400.91s CPU 406.96s WALL ( 6762 calls) h_psi:vnl : 63.48s CPU 63.47s WALL ( 6762 calls) add_vuspsi : 30.68s CPU 30.63s WALL ( 6762 calls) General routines calbec : 44.84s CPU 44.91s WALL ( 8092 calls) fft : 0.53s CPU 0.55s WALL ( 1100 calls) ffts : 0.14s CPU 0.14s WALL ( 284 calls) fftw : 458.88s CPU 465.55s WALL ( 1924696 calls) interpolate : 0.29s CPU 0.30s WALL ( 284 calls) Parallel routines fft_scatter : 248.70s CPU 251.49s WALL ( 1926080 calls) PWSCF : 15m 2.33s CPU 15m30.34s WALL This run was terminated on: 8:48:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=