Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:26:40 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 103 71 19 4124 2321 337 Max 104 72 20 4129 2347 342 Sum 7469 5123 1415 297103 168135 24431 bravais-lattice index = 14 lattice parameter (alat) = 19.3114 a.u. unit-cell volume = 4123.2878 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 263.0000 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)= 19.311432 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.643004 celldm(5)= -0.643004 celldm(6)= 0.286008 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.286008 0.958227 0.000000 ) a(3) = ( -0.643004 -0.479114 0.597491 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.298476 0.836832 ) b(2) = ( 0.000000 1.043594 0.836832 ) b(3) = ( 0.000000 0.000000 1.673664 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.6430040 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4791136 ) ( 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 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.6430040 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4791136 ) ( 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4184160), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8368320), wk = 0.0277778 k( 4) = ( 0.0000000 0.3478646 0.2789440), wk = 0.0555556 k( 5) = ( 0.0000000 0.3478646 0.6973600), wk = 0.0555556 k( 6) = ( 0.0000000 0.3478646 -0.5578880), wk = 0.0555556 k( 7) = ( 0.0000000 0.3478646 -0.1394720), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0994920 0.2789440), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0994920 0.6973600), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0994920 -0.5578880), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0994920 -0.1394720), wk = 0.0555556 k( 12) = ( 0.3333333 0.2483726 0.5578880), wk = 0.0555556 k( 13) = ( 0.3333333 0.2483726 0.9763040), wk = 0.0555556 k( 14) = ( 0.3333333 0.2483726 -0.2789440), wk = 0.0555556 k( 15) = ( 0.3333333 0.2483726 0.1394720), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4473566 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4473566 0.4184160), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4473566 -0.8368320), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 297103 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 168135 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 598, 214) NL pseudopotentials 2.48 Mb ( 299, 544) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.03 Mb ( 4128) G-vector shells 0.02 Mb ( 1973) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.81 Mb ( 598, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 3.55 Mb ( 544, 2, 214) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 177.91211, renormalised to 178.00000 Starting wfc are 268 randomized atomic wfcs total cpu time spent up to now is 27.2 secs per-process dynamical memory: 87.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 8.0 total cpu time spent up to now is 199.2 secs total energy = -1401.11935435 Ry Harris-Foulkes estimate = -1401.41195041 Ry estimated scf accuracy < 0.44690236 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 5.7 total cpu time spent up to now is 291.6 secs total energy = -1400.77703553 Ry Harris-Foulkes estimate = -1401.93365426 Ry estimated scf accuracy < 4.54942528 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 5.2 total cpu time spent up to now is 374.9 secs total energy = -1400.89842385 Ry Harris-Foulkes estimate = -1401.58823684 Ry estimated scf accuracy < 43.38877793 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 3.0 total cpu time spent up to now is 432.4 secs total energy = -1401.33538687 Ry Harris-Foulkes estimate = -1401.36182418 Ry estimated scf accuracy < 0.39300794 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 486.0 secs total energy = -1401.31694929 Ry Harris-Foulkes estimate = -1401.37297494 Ry estimated scf accuracy < 2.00069971 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 538.7 secs total energy = -1401.34725151 Ry Harris-Foulkes estimate = -1401.35274537 Ry estimated scf accuracy < 0.12826240 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 591.8 secs total energy = -1401.34711770 Ry Harris-Foulkes estimate = -1401.35124852 Ry estimated scf accuracy < 0.08065378 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 644.4 secs total energy = -1401.34795592 Ry Harris-Foulkes estimate = -1401.35212345 Ry estimated scf accuracy < 0.15350160 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 697.2 secs total energy = -1401.34995002 Ry Harris-Foulkes estimate = -1401.35003972 Ry estimated scf accuracy < 0.00284157 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.60E-06, avg # of iterations = 6.5 total cpu time spent up to now is 761.1 secs total energy = -1401.34982616 Ry Harris-Foulkes estimate = -1401.35017858 Ry estimated scf accuracy < 0.01122931 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 2.0 total cpu time spent up to now is 812.0 secs total energy = -1401.34995375 Ry Harris-Foulkes estimate = -1401.35007496 Ry estimated scf accuracy < 0.00188261 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 2.0 total cpu time spent up to now is 864.9 secs total energy = -1401.35000118 Ry Harris-Foulkes estimate = -1401.35003995 Ry estimated scf accuracy < 0.00036048 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 917.8 secs total energy = -1401.35001977 Ry Harris-Foulkes estimate = -1401.35002400 Ry estimated scf accuracy < 0.00006574 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.7 total cpu time spent up to now is 973.1 secs total energy = -1401.35002117 Ry Harris-Foulkes estimate = -1401.35002547 Ry estimated scf accuracy < 0.00002516 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1029.5 secs total energy = -1401.35002318 Ry Harris-Foulkes estimate = -1401.35002324 Ry estimated scf accuracy < 0.00000169 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1091.6 secs total energy = -1401.35002319 Ry Harris-Foulkes estimate = -1401.35002336 Ry estimated scf accuracy < 0.00000653 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1149.3 secs total energy = -1401.35002324 Ry Harris-Foulkes estimate = -1401.35002330 Ry estimated scf accuracy < 0.00000027 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1213.8 secs total energy = -1401.35002239 Ry Harris-Foulkes estimate = -1401.35002419 Ry estimated scf accuracy < 0.00007251 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1275.9 secs total energy = -1401.35002328 Ry Harris-Foulkes estimate = -1401.35002329 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1335.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21033 PWs) bands (ev): -28.3652 -28.3652 -28.3570 -28.3570 -28.3557 -28.3557 -28.3548 -28.3548 -28.3524 -28.3524 -28.3523 -28.3523 -28.3507 -28.3507 -28.3482 -28.3482 -28.3032 -28.3032 -28.3004 -28.3004 -11.1816 -11.1816 -11.1811 -11.1811 -11.1753 -11.1753 -11.1751 -11.1751 -11.1702 -11.1702 -11.1683 -11.1683 -11.1632 -11.1632 -11.1582 -11.1582 -11.1422 -11.1422 -11.0720 -11.0720 -10.1180 -10.1180 -10.0990 -10.0990 -10.0804 -10.0804 -10.0744 -10.0744 -10.0596 -10.0596 -10.0559 -10.0559 -10.0493 -10.0493 -10.0412 -10.0412 -10.0300 -10.0300 -10.0263 -10.0263 -10.0261 -10.0261 -10.0124 -10.0124 -9.9997 -9.9997 -9.9892 -9.9892 -9.9650 -9.9650 -9.9639 -9.9639 -9.9349 -9.9349 -9.9201 -9.9201 -9.9157 -9.9157 -9.9058 -9.9058 -4.7960 -4.7960 -4.7813 -4.7813 -4.7396 -4.7396 -4.7268 -4.7268 -4.7219 -4.7219 -4.7116 -4.7116 -4.7064 -4.7064 -4.6982 -4.6982 -4.5600 -4.5600 -4.5586 -4.5586 -4.5406 -4.5406 -4.5392 -4.5392 -2.7050 -2.7050 -2.6888 -2.6888 -2.6832 -2.6832 -2.6699 -2.6699 -2.5948 -2.5948 -2.5766 -2.5766 -2.5422 -2.5422 -2.5286 -2.5286 -2.4570 -2.4570 -2.4442 -2.4442 -2.4415 -2.4415 -2.4238 -2.4238 -2.3888 -2.3888 -2.3882 -2.3882 -2.3761 -2.3761 -2.3709 -2.3709 -2.3594 -2.3594 -2.3587 -2.3587 0.2683 0.2683 0.8239 0.8239 1.7202 1.7202 1.8708 1.8708 2.2731 2.2731 2.2877 2.2877 5.3561 5.3561 5.7830 5.7830 5.8730 5.8730 5.9219 5.9219 6.1690 6.1690 6.4235 6.4235 6.5352 6.5352 6.6081 6.6081 6.8585 6.8585 7.1822 7.1822 7.2532 7.2532 7.6568 7.6568 7.6762 7.6762 7.7529 7.7529 7.8052 7.8052 7.8739 7.8739 7.9915 7.9915 8.0740 8.0740 8.7930 8.7930 8.8422 8.8422 8.9691 8.9691 9.0515 9.0515 9.0698 9.0698 9.0750 9.0750 9.4025 9.4025 9.5201 9.5201 9.5704 9.5704 9.8479 9.8479 9.9012 9.9012 10.0073 10.0073 10.1492 10.1492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5429 0.5429 0.2220 0.2220 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4184 ( 21051 PWs) bands (ev): -28.3629 -28.3629 -28.3589 -28.3589 -28.3561 -28.3561 -28.3537 -28.3537 -28.3536 -28.3536 -28.3517 -28.3517 -28.3507 -28.3507 -28.3492 -28.3492 -28.3023 -28.3023 -28.3010 -28.3010 -11.1887 -11.1887 -11.1876 -11.1876 -11.1834 -11.1834 -11.1688 -11.1688 -11.1666 -11.1666 -11.1629 -11.1629 -11.1577 -11.1577 -11.1555 -11.1555 -11.1288 -11.1288 -11.0873 -11.0873 -10.1102 -10.1102 -10.0975 -10.0975 -10.0811 -10.0811 -10.0707 -10.0707 -10.0610 -10.0610 -10.0604 -10.0604 -10.0530 -10.0530 -10.0401 -10.0401 -10.0309 -10.0309 -10.0278 -10.0278 -10.0210 -10.0210 -10.0154 -10.0154 -9.9981 -9.9981 -9.9826 -9.9826 -9.9732 -9.9732 -9.9611 -9.9611 -9.9319 -9.9319 -9.9262 -9.9262 -9.9154 -9.9154 -9.9104 -9.9104 -4.7919 -4.7919 -4.7794 -4.7794 -4.7450 -4.7450 -4.7328 -4.7328 -4.7189 -4.7189 -4.7128 -4.7128 -4.7028 -4.7028 -4.6995 -4.6995 -4.5597 -4.5597 -4.5589 -4.5589 -4.5400 -4.5400 -4.5397 -4.5397 -2.7004 -2.7004 -2.6913 -2.6913 -2.6838 -2.6838 -2.6741 -2.6741 -2.5882 -2.5882 -2.5735 -2.5735 -2.5485 -2.5485 -2.5342 -2.5342 -2.4527 -2.4527 -2.4444 -2.4444 -2.4365 -2.4365 -2.4263 -2.4263 -2.3887 -2.3887 -2.3883 -2.3883 -2.3751 -2.3751 -2.3725 -2.3725 -2.3596 -2.3596 -2.3584 -2.3584 0.4511 0.4511 0.7730 0.7730 1.7215 1.7215 1.8110 1.8110 2.1305 2.1305 2.2053 2.2053 5.5097 5.5097 5.5574 5.5574 5.7062 5.7062 5.7861 5.7861 6.1112 6.1112 6.4571 6.4571 6.7045 6.7045 6.9650 6.9650 7.2910 7.2910 7.3027 7.3027 7.3377 7.3377 7.5616 7.5616 7.7347 7.7347 7.8063 7.8063 7.8478 7.8478 8.0156 8.0156 8.0703 8.0703 8.2359 8.2359 8.5622 8.5622 8.8682 8.8682 8.9423 8.9423 9.0025 9.0025 9.0759 9.0759 9.1377 9.1377 9.1872 9.1872 9.2341 9.2341 9.3151 9.3151 9.3857 9.3857 9.4756 9.4756 9.7530 9.7530 10.0810 10.0810 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8368 ( 21024 PWs) bands (ev): -28.3602 -28.3602 -28.3583 -28.3583 -28.3574 -28.3574 -28.3564 -28.3564 -28.3525 -28.3525 -28.3515 -28.3515 -28.3507 -28.3507 -28.3501 -28.3501 -28.3017 -28.3017 -28.3014 -28.3014 -11.1970 -11.1970 -11.1905 -11.1905 -11.1861 -11.1861 -11.1674 -11.1674 -11.1664 -11.1664 -11.1587 -11.1587 -11.1511 -11.1511 -11.1363 -11.1363 -11.1193 -11.1193 -11.1144 -11.1144 -10.1103 -10.1103 -10.0932 -10.0932 -10.0762 -10.0762 -10.0751 -10.0751 -10.0620 -10.0620 -10.0538 -10.0538 -10.0507 -10.0507 -10.0415 -10.0415 -10.0276 -10.0276 -10.0245 -10.0245 -10.0150 -10.0150 -10.0093 -10.0093 -10.0052 -10.0052 -9.9935 -9.9935 -9.9859 -9.9859 -9.9597 -9.9597 -9.9414 -9.9414 -9.9309 -9.9309 -9.9083 -9.9083 -9.9049 -9.9049 -4.7883 -4.7883 -4.7764 -4.7764 -4.7507 -4.7507 -4.7382 -4.7382 -4.7157 -4.7157 -4.7134 -4.7134 -4.7019 -4.7019 -4.6998 -4.6998 -4.5594 -4.5594 -4.5593 -4.5593 -4.5403 -4.5403 -4.5394 -4.5394 -2.6956 -2.6956 -2.6936 -2.6936 -2.6838 -2.6838 -2.6805 -2.6805 -2.5812 -2.5812 -2.5678 -2.5678 -2.5542 -2.5542 -2.5411 -2.5411 -2.4462 -2.4462 -2.4438 -2.4438 -2.4333 -2.4333 -2.4307 -2.4307 -2.3884 -2.3884 -2.3884 -2.3884 -2.3744 -2.3744 -2.3743 -2.3743 -2.3598 -2.3598 -2.3579 -2.3579 0.7046 0.7046 0.7253 0.7253 1.6520 1.6520 1.7552 1.7552 2.0019 2.0019 2.0828 2.0828 5.2360 5.2360 5.6789 5.6789 5.7460 5.7460 5.9736 5.9736 6.3097 6.3097 6.5121 6.5121 6.6985 6.6985 7.0030 7.0030 7.1340 7.1340 7.3671 7.3671 7.5120 7.5120 7.5649 7.5649 7.7453 7.7453 7.7754 7.7754 8.0003 8.0003 8.0914 8.0914 8.0961 8.0961 8.5057 8.5057 8.5347 8.5347 8.7087 8.7087 8.8100 8.8100 8.9180 8.9180 8.9549 8.9549 9.0402 9.0402 9.1759 9.1759 9.2139 9.2139 9.3569 9.3569 9.3629 9.3629 9.5072 9.5072 9.6386 9.6386 9.7732 9.7732 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3479 0.2789 ( 21026 PWs) bands (ev): -28.3628 -28.3628 -28.3585 -28.3585 -28.3561 -28.3561 -28.3547 -28.3547 -28.3534 -28.3534 -28.3527 -28.3527 -28.3499 -28.3499 -28.3485 -28.3485 -28.3024 -28.3024 -28.3010 -28.3010 -11.1879 -11.1879 -11.1850 -11.1850 -11.1818 -11.1818 -11.1787 -11.1787 -11.1676 -11.1676 -11.1632 -11.1632 -11.1570 -11.1570 -11.1536 -11.1536 -11.1238 -11.1238 -11.0885 -11.0885 -10.1090 -10.1090 -10.1007 -10.1007 -10.0881 -10.0881 -10.0732 -10.0732 -10.0632 -10.0632 -10.0577 -10.0577 -10.0479 -10.0479 -10.0445 -10.0445 -10.0318 -10.0318 -10.0253 -10.0253 -10.0163 -10.0163 -10.0070 -10.0070 -9.9988 -9.9988 -9.9778 -9.9778 -9.9744 -9.9744 -9.9654 -9.9654 -9.9310 -9.9310 -9.9239 -9.9239 -9.9193 -9.9193 -9.9128 -9.9128 -4.7927 -4.7927 -4.7801 -4.7801 -4.7437 -4.7437 -4.7313 -4.7313 -4.7188 -4.7188 -4.7134 -4.7134 -4.7036 -4.7036 -4.6992 -4.6992 -4.5597 -4.5597 -4.5589 -4.5589 -4.5402 -4.5402 -4.5395 -4.5395 -2.7014 -2.7014 -2.6903 -2.6903 -2.6836 -2.6836 -2.6734 -2.6734 -2.5896 -2.5896 -2.5746 -2.5746 -2.5467 -2.5467 -2.5334 -2.5334 -2.4541 -2.4541 -2.4455 -2.4455 -2.4354 -2.4354 -2.4262 -2.4262 -2.3886 -2.3886 -2.3883 -2.3883 -2.3750 -2.3750 -2.3725 -2.3725 -2.3592 -2.3592 -2.3589 -2.3589 0.4492 0.4492 0.7440 0.7440 1.7154 1.7154 1.7967 1.7967 2.1940 2.1940 2.2252 2.2252 5.4658 5.4658 5.5574 5.5574 5.7064 5.7064 5.7571 5.7571 6.3209 6.3209 6.5119 6.5119 6.6041 6.6041 7.0068 7.0068 7.1551 7.1551 7.3038 7.3038 7.3273 7.3273 7.5036 7.5036 7.5846 7.5846 7.7027 7.7027 7.8455 7.8455 7.9650 7.9650 8.0052 8.0052 8.2398 8.2398 8.6584 8.6584 8.8426 8.8426 9.0118 9.0118 9.0264 9.0264 9.1385 9.1385 9.1500 9.1500 9.1888 9.1888 9.3312 9.3312 9.4035 9.4035 9.4553 9.4553 9.6831 9.6831 9.9011 9.9011 10.1183 10.1183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3479 0.6974 ( 21000 PWs) bands (ev): -28.3609 -28.3609 -28.3588 -28.3588 -28.3566 -28.3566 -28.3555 -28.3555 -28.3540 -28.3540 -28.3519 -28.3519 -28.3503 -28.3503 -28.3488 -28.3488 -28.3019 -28.3019 -28.3012 -28.3012 -11.1929 -11.1929 -11.1914 -11.1914 -11.1810 -11.1810 -11.1763 -11.1763 -11.1670 -11.1670 -11.1621 -11.1621 -11.1484 -11.1484 -11.1463 -11.1463 -11.1153 -11.1153 -11.1065 -11.1065 -10.1076 -10.1076 -10.0993 -10.0993 -10.0835 -10.0835 -10.0769 -10.0769 -10.0639 -10.0639 -10.0588 -10.0588 -10.0464 -10.0464 -10.0407 -10.0407 -10.0284 -10.0284 -10.0238 -10.0238 -10.0131 -10.0131 -10.0068 -10.0068 -9.9958 -9.9958 -9.9901 -9.9901 -9.9772 -9.9772 -9.9700 -9.9700 -9.9352 -9.9352 -9.9301 -9.9301 -9.9121 -9.9121 -9.9093 -9.9093 -4.7903 -4.7903 -4.7783 -4.7783 -4.7476 -4.7476 -4.7350 -4.7350 -4.7158 -4.7158 -4.7146 -4.7146 -4.7027 -4.7027 -4.6996 -4.6996 -4.5595 -4.5595 -4.5592 -4.5592 -4.5403 -4.5403 -4.5394 -4.5394 -2.6990 -2.6990 -2.6906 -2.6906 -2.6848 -2.6848 -2.6769 -2.6769 -2.5852 -2.5852 -2.5713 -2.5713 -2.5503 -2.5503 -2.5377 -2.5377 -2.4504 -2.4504 -2.4442 -2.4442 -2.4338 -2.4338 -2.4287 -2.4287 -2.3885 -2.3885 -2.3883 -2.3883 -2.3744 -2.3744 -2.3737 -2.3737 -2.3595 -2.3595 -2.3583 -2.3583 0.6136 0.6136 0.7060 0.7060 1.7156 1.7156 1.7230 1.7230 2.1200 2.1200 2.1289 2.1289 5.3474 5.3474 5.4795 5.4795 5.7732 5.7732 5.9254 5.9254 6.3981 6.3981 6.5538 6.5538 6.7929 6.7929 6.9717 6.9717 7.1320 7.1320 7.2757 7.2757 7.3754 7.3754 7.4700 7.4700 7.5727 7.5727 7.7020 7.7020 7.8590 7.8590 7.9744 7.9744 8.2530 8.2530 8.3688 8.3688 8.7117 8.7117 8.7790 8.7790 8.8302 8.8302 8.8920 8.8920 9.0778 9.0778 9.0895 9.0895 9.1432 9.1432 9.2710 9.2710 9.3456 9.3456 9.4442 9.4442 9.5796 9.5796 9.8283 9.8283 10.2620 10.2620 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3479-0.5579 ( 21020 PWs) bands (ev): -28.3608 -28.3608 -28.3598 -28.3598 -28.3565 -28.3565 -28.3545 -28.3545 -28.3541 -28.3541 -28.3522 -28.3522 -28.3501 -28.3501 -28.3487 -28.3487 -28.3017 -28.3017 -28.3015 -28.3015 -11.1906 -11.1906 -11.1900 -11.1900 -11.1824 -11.1824 -11.1768 -11.1768 -11.1654 -11.1654 -11.1627 -11.1627 -11.1533 -11.1533 -11.1499 -11.1499 -11.1104 -11.1104 -11.1055 -11.1055 -10.1064 -10.1064 -10.0981 -10.0981 -10.0851 -10.0851 -10.0809 -10.0809 -10.0633 -10.0633 -10.0578 -10.0578 -10.0483 -10.0483 -10.0415 -10.0415 -10.0297 -10.0297 -10.0260 -10.0260 -10.0105 -10.0105 -10.0071 -10.0071 -9.9954 -9.9954 -9.9855 -9.9855 -9.9766 -9.9766 -9.9692 -9.9692 -9.9321 -9.9321 -9.9290 -9.9290 -9.9143 -9.9143 -9.9121 -9.9121 -4.7907 -4.7907 -4.7789 -4.7789 -4.7465 -4.7465 -4.7340 -4.7340 -4.7170 -4.7170 -4.7142 -4.7142 -4.7024 -4.7024 -4.6998 -4.6998 -4.5594 -4.5594 -4.5592 -4.5592 -4.5401 -4.5401 -4.5397 -4.5397 -2.6990 -2.6990 -2.6917 -2.6917 -2.6839 -2.6839 -2.6757 -2.6757 -2.5862 -2.5862 -2.5725 -2.5725 -2.5496 -2.5496 -2.5364 -2.5364 -2.4514 -2.4514 -2.4452 -2.4452 -2.4340 -2.4340 -2.4276 -2.4276 -2.3885 -2.3885 -2.3884 -2.3884 -2.3740 -2.3740 -2.3738 -2.3738 -2.3595 -2.3595 -2.3585 -2.3585 0.6253 0.6253 0.6479 0.6479 1.7298 1.7298 1.7367 1.7367 2.1410 2.1410 2.1633 2.1633 5.3988 5.3988 5.4747 5.4747 5.6946 5.6946 5.8344 5.8344 6.4435 6.4435 6.5776 6.5776 6.8636 6.8636 6.9358 6.9358 7.1387 7.1387 7.2179 7.2179 7.3836 7.3836 7.4554 7.4554 7.5946 7.5946 7.6725 7.6725 7.8411 7.8411 7.9717 7.9717 8.2696 8.2696 8.3152 8.3152 8.7261 8.7261 8.7420 8.7420 8.9092 8.9092 8.9552 8.9552 9.0112 9.0112 9.0835 9.0835 9.1796 9.1796 9.2937 9.2937 9.3944 9.3944 9.4169 9.4169 9.5702 9.5702 9.8381 9.8381 10.2344 10.2344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.2718 0.2718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3479-0.1395 ( 21026 PWs) bands (ev): -28.3635 -28.3635 -28.3577 -28.3577 -28.3559 -28.3559 -28.3549 -28.3549 -28.3538 -28.3538 -28.3525 -28.3525 -28.3498 -28.3498 -28.3485 -28.3485 -28.3027 -28.3027 -28.3007 -28.3007 -11.1877 -11.1877 -11.1858 -11.1858 -11.1794 -11.1794 -11.1776 -11.1776 -11.1693 -11.1693 -11.1628 -11.1628 -11.1575 -11.1575 -11.1524 -11.1524 -11.1308 -11.1308 -11.0836 -11.0836 -10.1120 -10.1120 -10.1022 -10.1022 -10.0867 -10.0867 -10.0685 -10.0685 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7.5286 7.6358 7.6358 7.7002 7.7002 7.7902 7.7902 7.9183 7.9183 7.9779 7.9779 8.1671 8.1671 8.6985 8.6985 8.9015 8.9015 9.0015 9.0015 9.0149 9.0149 9.1261 9.1261 9.2168 9.2168 9.2577 9.2577 9.2895 9.2895 9.5024 9.5024 9.5495 9.5495 9.6398 9.6398 9.9657 9.9657 10.1283 10.1284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8474 0.8474 0.0464 0.0464 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 0.0000 0.0000 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 = 0.3333-0.0995 0.2789 ( 21026 PWs) bands (ev): -28.3628 -28.3628 -28.3585 -28.3585 -28.3560 -28.3560 -28.3547 -28.3547 -28.3534 -28.3534 -28.3527 -28.3527 -28.3498 -28.3498 -28.3486 -28.3486 -28.3024 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-2.3592 -2.3592 -2.3589 -2.3589 0.4492 0.4492 0.7440 0.7440 1.7154 1.7154 1.7967 1.7967 2.1940 2.1940 2.2252 2.2252 5.4658 5.4658 5.5574 5.5574 5.7064 5.7064 5.7571 5.7571 6.3209 6.3209 6.5119 6.5119 6.6041 6.6041 7.0068 7.0068 7.1551 7.1551 7.3038 7.3038 7.3273 7.3273 7.5036 7.5036 7.5846 7.5846 7.7027 7.7027 7.8455 7.8455 7.9650 7.9650 8.0052 8.0052 8.2398 8.2398 8.6584 8.6584 8.8426 8.8426 9.0118 9.0118 9.0264 9.0264 9.1385 9.1385 9.1500 9.1500 9.1888 9.1888 9.3312 9.3312 9.4035 9.4035 9.4553 9.4553 9.6831 9.6831 9.9011 9.9011 10.1183 10.1183 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0995 0.6974 ( 21000 PWs) bands (ev): -28.3609 -28.3609 -28.3588 -28.3588 -28.3566 -28.3566 -28.3555 -28.3555 -28.3540 -28.3540 -28.3519 -28.3519 -28.3502 -28.3502 -28.3488 -28.3488 -28.3019 -28.3019 -28.3012 -28.3012 -11.1929 -11.1929 -11.1914 -11.1914 -11.1810 -11.1810 -11.1763 -11.1763 -11.1670 -11.1670 -11.1621 -11.1621 -11.1484 -11.1484 -11.1463 -11.1463 -11.1153 -11.1153 -11.1065 -11.1065 -10.1076 -10.1076 -10.0993 -10.0993 -10.0836 -10.0836 -10.0769 -10.0769 -10.0639 -10.0639 -10.0588 -10.0588 -10.0464 -10.0464 -10.0407 -10.0407 -10.0284 -10.0284 -10.0238 -10.0238 -10.0131 -10.0131 -10.0068 -10.0068 -9.9958 -9.9958 -9.9901 -9.9901 -9.9772 -9.9772 -9.9700 -9.9700 -9.9352 -9.9352 -9.9301 -9.9301 -9.9121 -9.9121 -9.9093 -9.9093 -4.7903 -4.7903 -4.7783 -4.7783 -4.7476 -4.7476 -4.7350 -4.7350 -4.7158 -4.7158 -4.7146 -4.7146 -4.7027 -4.7027 -4.6996 -4.6996 -4.5595 -4.5595 -4.5592 -4.5592 -4.5403 -4.5403 -4.5394 -4.5394 -2.6990 -2.6990 -2.6906 -2.6906 -2.6848 -2.6848 -2.6769 -2.6769 -2.5852 -2.5852 -2.5713 -2.5713 -2.5503 -2.5503 -2.5377 -2.5377 -2.4504 -2.4504 -2.4442 -2.4442 -2.4338 -2.4338 -2.4287 -2.4287 -2.3885 -2.3885 -2.3883 -2.3883 -2.3744 -2.3744 -2.3737 -2.3737 -2.3595 -2.3595 -2.3583 -2.3583 0.6136 0.6136 0.7060 0.7060 1.7156 1.7156 1.7230 1.7230 2.1200 2.1200 2.1289 2.1289 5.3474 5.3474 5.4795 5.4795 5.7732 5.7732 5.9254 5.9254 6.3981 6.3981 6.5538 6.5538 6.7929 6.7929 6.9717 6.9717 7.1320 7.1320 7.2757 7.2757 7.3754 7.3754 7.4700 7.4700 7.5727 7.5727 7.7020 7.7020 7.8590 7.8590 7.9744 7.9744 8.2530 8.2530 8.3688 8.3688 8.7116 8.7116 8.7790 8.7790 8.8302 8.8302 8.8920 8.8920 9.0778 9.0778 9.0895 9.0895 9.1432 9.1432 9.2710 9.2710 9.3456 9.3456 9.4442 9.4442 9.5796 9.5796 9.8283 9.8283 10.2620 10.2620 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0995-0.5579 ( 21020 PWs) bands (ev): -28.3608 -28.3608 -28.3598 -28.3598 -28.3565 -28.3565 -28.3546 -28.3546 -28.3541 -28.3541 -28.3522 -28.3522 -28.3501 -28.3501 -28.3488 -28.3488 -28.3017 -28.3017 -28.3015 -28.3015 -11.1906 -11.1906 -11.1900 -11.1900 -11.1824 -11.1824 -11.1768 -11.1768 -11.1654 -11.1654 -11.1627 -11.1627 -11.1533 -11.1533 -11.1499 -11.1499 -11.1104 -11.1104 -11.1055 -11.1055 -10.1064 -10.1064 -10.0980 -10.0980 -10.0851 -10.0851 -10.0809 -10.0809 -10.0633 -10.0633 -10.0577 -10.0577 -10.0483 -10.0483 -10.0415 -10.0415 -10.0297 -10.0297 -10.0260 -10.0260 -10.0105 -10.0105 -10.0071 -10.0071 -9.9954 -9.9954 -9.9855 -9.9855 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9.1796 9.1796 9.2937 9.2937 9.3944 9.3944 9.4170 9.4170 9.5702 9.5702 9.8381 9.8381 10.2344 10.2344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.2719 0.2719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0995-0.1395 ( 21026 PWs) bands (ev): -28.3635 -28.3635 -28.3577 -28.3577 -28.3558 -28.3558 -28.3549 -28.3549 -28.3539 -28.3539 -28.3525 -28.3525 -28.3497 -28.3497 -28.3485 -28.3485 -28.3027 -28.3027 -28.3007 -28.3007 -11.1877 -11.1877 -11.1858 -11.1858 -11.1794 -11.1794 -11.1776 -11.1776 -11.1693 -11.1693 -11.1628 -11.1628 -11.1575 -11.1575 -11.1524 -11.1524 -11.1308 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6.1473 6.4129 6.4129 6.6487 6.6487 6.9073 6.9073 7.1590 7.1590 7.2660 7.2660 7.3582 7.3582 7.5286 7.5286 7.6358 7.6358 7.7002 7.7002 7.7902 7.7902 7.9183 7.9183 7.9779 7.9779 8.1671 8.1671 8.6985 8.6985 8.9015 8.9015 9.0015 9.0015 9.0149 9.0149 9.1261 9.1261 9.2168 9.2168 9.2577 9.2577 9.2895 9.2895 9.5024 9.5024 9.5495 9.5495 9.6398 9.6398 9.9657 9.9657 10.1284 10.1284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8474 0.8474 0.0464 0.0464 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 0.0000 0.0000 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 0.2484 0.5579 ( 20990 PWs) bands (ev): -28.3607 -28.3607 -28.3594 -28.3594 -28.3557 -28.3557 -28.3549 -28.3549 -28.3536 -28.3536 -28.3526 -28.3526 -28.3522 -28.3522 -28.3477 -28.3477 -28.3019 -28.3019 -28.3012 -28.3012 -11.1966 -11.1966 -11.1887 -11.1887 -11.1800 -11.1800 -11.1764 -11.1764 -11.1674 -11.1674 -11.1624 -11.1624 -11.1463 -11.1463 -11.1446 -11.1446 -11.1194 -11.1194 -11.1055 -11.1055 -10.1080 -10.1080 -10.1011 -10.1011 -10.0816 -10.0816 -10.0745 -10.0745 -10.0653 -10.0653 -10.0591 -10.0591 -10.0455 -10.0455 -10.0393 -10.0393 -10.0265 -10.0265 -10.0218 -10.0218 -10.0161 -10.0161 -10.0086 -10.0086 -9.9957 -9.9957 -9.9910 -9.9910 -9.9763 -9.9763 -9.9727 -9.9727 -9.9369 -9.9369 -9.9293 -9.9293 -9.9109 -9.9109 -9.9085 -9.9085 -4.7900 -4.7900 -4.7781 -4.7781 -4.7477 -4.7477 -4.7356 -4.7356 -4.7173 -4.7173 -4.7132 -4.7132 -4.7013 -4.7013 -4.7005 -4.7005 -4.5596 -4.5596 -4.5590 -4.5590 -4.5403 -4.5403 -4.5394 -4.5394 -2.6981 -2.6981 -2.6922 -2.6922 -2.6843 -2.6843 -2.6770 -2.6770 -2.5849 -2.5849 -2.5708 -2.5708 -2.5514 -2.5514 -2.5373 -2.5373 -2.4498 -2.4498 -2.4438 -2.4438 -2.4353 -2.4353 -2.4280 -2.4280 -2.3885 -2.3885 -2.3883 -2.3883 -2.3748 -2.3748 -2.3734 -2.3734 -2.3594 -2.3594 -2.3584 -2.3584 0.6010 0.6010 0.7389 0.7389 1.7081 1.7081 1.7161 1.7161 2.1045 2.1045 2.1238 2.1238 5.3271 5.3271 5.4774 5.4774 5.8417 5.8417 5.9956 5.9956 6.2694 6.2694 6.6179 6.6179 6.6950 6.6950 6.9905 6.9905 7.1343 7.1343 7.3336 7.3336 7.4110 7.4110 7.4763 7.4763 7.5444 7.5444 7.6900 7.6900 7.8627 7.8627 8.0049 8.0049 8.2144 8.2144 8.3652 8.3652 8.7239 8.7239 8.7727 8.7727 8.8029 8.8029 8.8952 8.8952 9.0904 9.0904 9.1125 9.1125 9.1549 9.1549 9.2750 9.2750 9.3093 9.3093 9.4890 9.4890 9.5037 9.5037 9.8402 9.8402 10.2715 10.2718 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0935 0.0935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2484 0.9763 ( 21014 PWs) bands (ev): -28.3609 -28.3609 -28.3583 -28.3583 -28.3557 -28.3557 -28.3553 -28.3553 -28.3537 -28.3537 -28.3529 -28.3529 -28.3525 -28.3525 -28.3477 -28.3477 -28.3016 -28.3016 -28.3015 -28.3015 -11.1982 -11.1982 -11.1910 -11.1910 -11.1768 -11.1768 -11.1758 -11.1758 -11.1673 -11.1673 -11.1605 -11.1605 -11.1454 -11.1454 -11.1422 -11.1422 -11.1158 -11.1158 -11.1142 -11.1142 -10.1071 -10.1071 -10.0989 -10.0989 -10.0784 -10.0784 -10.0740 -10.0740 -10.0616 -10.0616 -10.0608 -10.0608 -10.0472 -10.0472 -10.0391 -10.0391 -10.0255 -10.0255 -10.0220 -10.0220 -10.0156 -10.0156 -10.0096 -10.0096 -10.0015 -10.0015 -9.9943 -9.9943 -9.9796 -9.9796 -9.9721 -9.9721 -9.9365 -9.9365 -9.9300 -9.9300 -9.9088 -9.9088 -9.9065 -9.9065 -4.7887 -4.7887 -4.7769 -4.7769 -4.7498 -4.7498 -4.7376 -4.7376 -4.7159 -4.7159 -4.7135 -4.7135 -4.7017 -4.7017 -4.7000 -4.7000 -4.5595 -4.5595 -4.5592 -4.5592 -4.5401 -4.5401 -4.5397 -4.5397 -2.6964 -2.6964 -2.6929 -2.6929 -2.6843 -2.6843 -2.6795 -2.6795 -2.5824 -2.5824 -2.5685 -2.5685 -2.5535 -2.5535 -2.5400 -2.5400 -2.4473 -2.4473 -2.4437 -2.4437 -2.4342 -2.4342 -2.4297 -2.4297 -2.3885 -2.3885 -2.3884 -2.3884 -2.3745 -2.3745 -2.3740 -2.3740 -2.3592 -2.3592 -2.3585 -2.3585 0.6834 0.6834 0.7198 0.7198 1.6841 1.6841 1.7221 1.7221 2.0606 2.0606 2.0711 2.0711 5.3260 5.3260 5.4885 5.4885 5.7880 5.7880 5.9574 5.9574 6.4099 6.4099 6.5246 6.5246 6.7435 6.7435 6.9707 6.9707 7.1638 7.1638 7.3671 7.3671 7.4501 7.4501 7.4934 7.4934 7.6615 7.6615 7.7371 7.7371 7.9053 7.9053 8.0491 8.0491 8.3987 8.3987 8.4485 8.4485 8.4836 8.4836 8.6652 8.6652 8.8336 8.8336 8.8876 8.8876 8.9854 8.9854 9.0869 9.0869 9.1444 9.1444 9.1749 9.1749 9.2518 9.2518 9.3567 9.3567 9.5463 9.5463 9.7403 9.7403 10.0781 10.0783 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4562 0.4562 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2484-0.2789 ( 21008 PWs) bands (ev): -28.3623 -28.3623 -28.3591 -28.3591 -28.3561 -28.3561 -28.3549 -28.3549 -28.3527 -28.3527 -28.3521 -28.3521 -28.3518 -28.3518 -28.3476 -28.3476 -28.3028 -28.3028 -28.3006 -28.3006 -11.1930 -11.1930 -11.1861 -11.1861 -11.1839 -11.1839 -11.1738 -11.1738 -11.1703 -11.1703 -11.1644 -11.1644 -11.1549 -11.1549 -11.1395 -11.1395 -11.1318 -11.1318 -11.0892 -11.0892 -10.1135 -10.1135 -10.1111 -10.1111 -10.0839 -10.0839 -10.0736 -10.0736 -10.0631 -10.0631 -10.0561 -10.0561 -10.0453 -10.0453 -10.0387 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7.9470 7.9470 8.1885 8.1885 8.7960 8.7960 8.9180 8.9180 9.0056 9.0056 9.0252 9.0252 9.1619 9.1619 9.2020 9.2020 9.3745 9.3745 9.4585 9.4585 9.6575 9.6575 9.7364 9.7364 9.8423 9.8423 9.9199 9.9199 10.2232 10.2232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2484 0.1395 ( 21037 PWs) bands (ev): -28.3629 -28.3629 -28.3589 -28.3589 -28.3559 -28.3559 -28.3549 -28.3549 -28.3531 -28.3531 -28.3518 -28.3518 -28.3515 -28.3515 -28.3475 -28.3475 -28.3031 -28.3031 -28.3003 -28.3003 -11.1924 -11.1924 -11.1876 -11.1876 -11.1837 -11.1837 -11.1716 -11.1716 -11.1659 -11.1659 -11.1648 -11.1648 -11.1607 -11.1607 -11.1387 -11.1387 -11.1370 -11.1370 -11.0845 -11.0845 -10.1170 -10.1170 -10.1140 -10.1140 -10.0825 -10.0825 -10.0731 -10.0731 -10.0645 -10.0645 -10.0525 -10.0525 -10.0436 -10.0436 -10.0382 -10.0382 -10.0341 -10.0341 -10.0208 -10.0208 -10.0134 -10.0134 -10.0066 -10.0066 -9.9962 -9.9962 -9.9802 -9.9802 -9.9774 -9.9774 -9.9530 -9.9530 -9.9455 -9.9455 -9.9264 -9.9264 -9.9207 -9.9207 -9.9085 -9.9085 -4.7955 -4.7955 -4.7811 -4.7811 -4.7403 -4.7403 -4.7278 -4.7278 -4.7214 -4.7214 -4.7119 -4.7119 -4.7057 -4.7057 -4.6986 -4.6986 -4.5600 -4.5600 -4.5584 -4.5584 -4.5411 -4.5411 -4.5387 -4.5387 -2.7045 -2.7045 -2.6892 -2.6892 -2.6835 -2.6835 -2.6709 -2.6709 -2.5938 -2.5938 -2.5760 -2.5760 -2.5430 -2.5430 -2.5291 -2.5291 -2.4562 -2.4562 -2.4446 -2.4446 -2.4403 -2.4403 -2.4244 -2.4244 -2.3885 -2.3885 -2.3882 -2.3882 -2.3758 -2.3758 -2.3716 -2.3716 -2.3600 -2.3600 -2.3580 -2.3580 0.3606 0.3606 0.8188 0.8188 1.6275 1.6275 1.8361 1.8361 2.2476 2.2476 2.2706 2.2706 5.4881 5.4881 5.7623 5.7623 5.8727 5.8727 5.9683 5.9683 6.0513 6.0513 6.3214 6.3214 6.7303 6.7303 6.8692 6.8692 6.9775 6.9775 7.1537 7.1537 7.3723 7.3723 7.4446 7.4446 7.4826 7.4826 7.5259 7.5259 7.7001 7.7001 7.7650 7.7650 7.8884 7.8884 8.1771 8.1771 8.8832 8.8832 8.9456 8.9456 8.9629 8.9629 8.9986 8.9986 9.2703 9.2703 9.3751 9.3751 9.4714 9.4714 9.5199 9.5199 9.8292 9.8292 9.8683 9.8683 9.9573 9.9573 10.0751 10.0751 10.1890 10.1890 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0468 0.0468 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4474 0.0000 ( 21082 PWs) bands (ev): -28.3623 -28.3623 -28.3570 -28.3570 -28.3552 -28.3552 -28.3552 -28.3552 -28.3548 -28.3548 -28.3537 -28.3537 -28.3508 -28.3508 -28.3478 -28.3478 -28.3020 -28.3020 -28.3013 -28.3013 -11.1962 -11.1962 -11.1865 -11.1865 -11.1815 -11.1815 -11.1716 -11.1716 -11.1680 -11.1680 -11.1580 -11.1580 -11.1531 -11.1531 -11.1504 -11.1504 -11.1246 -11.1246 -11.0973 -11.0973 -10.1086 -10.1086 -10.0959 -10.0959 -10.0822 -10.0822 -10.0700 -10.0700 -10.0629 -10.0629 -10.0597 -10.0597 -10.0482 -10.0482 -10.0441 -10.0441 -10.0281 -10.0281 -10.0267 -10.0267 -10.0163 -10.0163 -10.0139 -10.0139 -10.0012 -10.0012 -9.9831 -9.9831 -9.9795 -9.9795 -9.9634 -9.9634 -9.9368 -9.9368 -9.9287 -9.9287 -9.9123 -9.9123 -9.9070 -9.9070 -4.7902 -4.7902 -4.7780 -4.7780 -4.7479 -4.7479 -4.7355 -4.7355 -4.7153 -4.7153 -4.7146 -4.7146 -4.7027 -4.7027 -4.6996 -4.6996 -4.5595 -4.5595 -4.5592 -4.5592 -4.5400 -4.5400 -4.5398 -4.5398 -2.6992 -2.6992 -2.6894 -2.6894 -2.6854 -2.6854 -2.6776 -2.6776 -2.5852 -2.5852 -2.5707 -2.5707 -2.5506 -2.5506 -2.5382 -2.5382 -2.4503 -2.4503 -2.4434 -2.4434 -2.4339 -2.4339 -2.4293 -2.4293 -2.3886 -2.3886 -2.3884 -2.3884 -2.3746 -2.3746 -2.3735 -2.3735 -2.3595 -2.3595 -2.3583 -2.3583 0.5648 0.5648 0.7480 0.7480 1.7031 1.7031 1.7826 1.7826 2.0761 2.0761 2.1349 2.1349 5.3610 5.3610 5.6057 5.6057 5.7196 5.7196 5.8843 5.8843 6.0606 6.0606 6.6271 6.6271 6.8549 6.8549 7.0128 7.0128 7.1711 7.1711 7.1972 7.1972 7.4375 7.4375 7.5532 7.5532 7.7559 7.7559 7.8324 7.8324 7.9015 7.9015 8.0149 8.0149 8.1427 8.1427 8.3479 8.3479 8.5491 8.5491 8.8145 8.8145 8.9077 8.9077 8.9874 8.9874 9.0137 9.0137 9.0281 9.0281 9.1441 9.1441 9.1661 9.1661 9.3220 9.3220 9.4158 9.4158 9.4476 9.4476 9.7753 9.7753 9.8471 9.8471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4474 0.4184 ( 20995 PWs) bands (ev): -28.3608 -28.3608 -28.3596 -28.3596 -28.3568 -28.3568 -28.3548 -28.3548 -28.3536 -28.3536 -28.3526 -28.3526 -28.3507 -28.3507 -28.3478 -28.3478 -28.3020 -28.3020 -28.3012 -28.3012 -11.1927 -11.1927 -11.1849 -11.1849 -11.1823 -11.1823 -11.1802 -11.1802 -11.1662 -11.1662 -11.1642 -11.1642 -11.1597 -11.1597 -11.1406 -11.1406 -11.1100 -11.1100 -11.1061 -11.1061 -10.1100 -10.1100 -10.0991 -10.0991 -10.0896 -10.0896 -10.0775 -10.0775 -10.0650 -10.0650 -10.0561 -10.0561 -10.0519 -10.0519 -10.0396 -10.0396 -10.0293 -10.0293 -10.0177 -10.0177 -10.0114 -10.0114 -10.0033 -10.0033 -9.9988 -9.9988 -9.9838 -9.9838 -9.9753 -9.9753 -9.9679 -9.9679 -9.9359 -9.9359 -9.9264 -9.9264 -9.9183 -9.9183 -9.9118 -9.9118 -4.7916 -4.7916 -4.7796 -4.7796 -4.7450 -4.7450 -4.7327 -4.7327 -4.7182 -4.7182 -4.7136 -4.7136 -4.7027 -4.7027 -4.6998 -4.6998 -4.5595 -4.5595 -4.5590 -4.5590 -4.5405 -4.5405 -4.5392 -4.5392 -2.6999 -2.6999 -2.6916 -2.6916 -2.6834 -2.6834 -2.6747 -2.6747 -2.5878 -2.5878 -2.5736 -2.5736 -2.5483 -2.5483 -2.5348 -2.5348 -2.4528 -2.4528 -2.4457 -2.4457 -2.4345 -2.4345 -2.4268 -2.4268 -2.3886 -2.3886 -2.3882 -2.3882 -2.3744 -2.3744 -2.3733 -2.3733 -2.3600 -2.3600 -2.3580 -2.3580 0.5763 0.5763 0.6730 0.6730 1.7000 1.7000 1.7489 1.7489 2.1796 2.1796 2.1929 2.1929 5.3404 5.3404 5.5065 5.5065 5.6969 5.6969 6.0768 6.0768 6.3134 6.3134 6.5522 6.5522 6.7548 6.7548 6.8891 6.8891 7.0935 7.0935 7.2364 7.2364 7.3316 7.3316 7.4629 7.4629 7.6128 7.6128 7.7108 7.7108 7.7648 7.7648 7.9337 7.9337 8.1759 8.1759 8.3458 8.3458 8.6448 8.6448 8.8001 8.8001 8.9275 8.9275 9.0003 9.0003 9.0687 9.0687 9.1201 9.1201 9.1710 9.1710 9.4092 9.4092 9.5031 9.5031 9.5407 9.5407 9.7213 9.7213 9.7422 9.7422 10.2249 10.2249 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9678 0.9678 0.0219 0.0219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4474-0.8368 ( 21018 PWs) bands (ev): -28.3611 -28.3611 -28.3598 -28.3598 -28.3562 -28.3562 -28.3552 -28.3552 -28.3544 -28.3544 -28.3515 -28.3515 -28.3507 -28.3507 -28.3479 -28.3479 -28.3028 -28.3028 -28.3005 -28.3005 -11.1935 -11.1935 -11.1889 -11.1889 -11.1827 -11.1827 -11.1758 -11.1758 -11.1717 -11.1717 -11.1645 -11.1645 -11.1509 -11.1509 -11.1328 -11.1328 -11.1319 -11.1319 -11.0939 -11.0939 -10.1159 -10.1159 -10.1118 -10.1118 -10.0830 -10.0830 -10.0758 -10.0758 -10.0617 -10.0617 -10.0595 -10.0595 -10.0461 -10.0461 -10.0344 -10.0344 -10.0296 -10.0296 -10.0198 -10.0198 -10.0124 -10.0124 -10.0003 -10.0003 -9.9925 -9.9925 -9.9901 -9.9901 -9.9745 -9.9745 -9.9580 -9.9580 -9.9456 -9.9456 -9.9305 -9.9305 -9.9175 -9.9175 -9.9098 -9.9098 -4.7940 -4.7940 -4.7804 -4.7804 -4.7427 -4.7427 -4.7298 -4.7298 -4.7190 -4.7190 -4.7134 -4.7134 -4.7046 -4.7046 -4.6989 -4.6989 -4.5598 -4.5598 -4.5586 -4.5586 -4.5411 -4.5411 -4.5387 -4.5387 -2.7032 -2.7032 -2.6880 -2.6880 -2.6851 -2.6851 -2.6727 -2.6727 -2.5913 -2.5913 -2.5749 -2.5749 -2.5446 -2.5446 -2.5319 -2.5319 -2.4548 -2.4548 -2.4448 -2.4448 -2.4373 -2.4373 -2.4260 -2.4260 -2.3885 -2.3885 -2.3881 -2.3881 -2.3754 -2.3754 -2.3723 -2.3723 -2.3603 -2.3603 -2.3576 -2.3576 0.4406 0.4406 0.7957 0.7957 1.6233 1.6233 1.7928 1.7928 2.2182 2.2182 2.2312 2.2312 5.4560 5.4560 5.5752 5.5752 5.9403 5.9403 5.9703 5.9703 6.2413 6.2413 6.4223 6.4223 6.6313 6.6313 6.9273 6.9273 7.0169 7.0169 7.2612 7.2612 7.2937 7.2937 7.4006 7.4006 7.4881 7.4881 7.5458 7.5458 7.6930 7.6930 7.8781 7.8781 7.8962 7.8962 8.3773 8.3773 8.6958 8.6958 8.8957 8.8957 9.0530 9.0530 9.0556 9.0556 9.1197 9.1197 9.2296 9.2296 9.4089 9.4089 9.5991 9.5991 9.6226 9.6226 9.8531 9.8531 9.9046 9.9046 10.0523 10.0523 10.0859 10.0859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0766 0.0766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6591 ev ! total energy = -1401.35002328 Ry Harris-Foulkes estimate = -1401.35002329 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -461.75955261 Ry hartree contribution = 309.47876337 Ry xc contribution = -376.65455584 Ry ewald contribution = -872.41401632 Ry smearing contrib. (-TS) = -0.00066188 Ry convergence has been achieved in 20 iterations Writing output data file Sr5Tl3.save init_run : 24.40s CPU 24.88s WALL ( 1 calls) electrons : 1293.41s CPU 1308.29s WALL ( 1 calls) Called by init_run: wfcinit : 23.08s CPU 23.43s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 1098.55s CPU 1109.75s WALL ( 21 calls) sum_band : 188.70s CPU 190.82s WALL ( 21 calls) v_of_rho : 0.58s CPU 0.59s WALL ( 21 calls) v_h : 0.04s CPU 0.05s WALL ( 21 calls) v_xc : 0.54s CPU 0.54s WALL ( 21 calls) newd : 4.83s CPU 6.42s WALL ( 21 calls) mix_rho : 0.45s CPU 0.45s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.16s CPU 1.14s WALL ( 774 calls) cegterg : 1077.59s CPU 1088.42s WALL ( 378 calls) Called by sum_band: sum_band:bec : 8.19s CPU 8.19s WALL ( 378 calls) addusdens : 1.83s CPU 3.16s WALL ( 21 calls) Called by *egterg: h_psi : 788.00s CPU 792.75s WALL ( 1670 calls) s_psi : 45.31s CPU 45.19s WALL ( 1670 calls) g_psi : 0.42s CPU 0.40s WALL ( 1274 calls) cdiaghg : 194.74s CPU 195.24s WALL ( 1634 calls) cegterg:over : 27.58s CPU 27.58s WALL ( 1274 calls) cegterg:upda : 17.57s CPU 17.58s WALL ( 1274 calls) cegterg:last : 8.41s CPU 8.40s WALL ( 378 calls) cdiaghg:chol : 7.24s CPU 7.18s WALL ( 1634 calls) cdiaghg:inve : 6.47s CPU 6.48s WALL ( 1634 calls) cdiaghg:para : 16.34s CPU 16.43s WALL ( 3268 calls) Called by h_psi: h_psi:vloc : 714.15s CPU 718.18s WALL ( 1670 calls) h_psi:vnl : 72.74s CPU 73.47s WALL ( 1670 calls) add_vuspsi : 33.66s CPU 34.41s WALL ( 1670 calls) General routines calbec : 55.62s CPU 55.63s WALL ( 2048 calls) fft : 1.93s CPU 1.87s WALL ( 645 calls) ffts : 0.39s CPU 0.44s WALL ( 168 calls) fftw : 848.89s CPU 853.43s WALL ( 911160 calls) interpolate : 0.93s CPU 0.94s WALL ( 168 calls) Parallel routines fft_scatter : 593.28s CPU 595.81s WALL ( 911973 calls) PWSCF : 22m23.90s CPU 22m45.18s WALL This run was terminated on: 9:49:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=