Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:41 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 62 35 10 2732 1200 174 Max 63 36 11 2737 1218 179 Sum 4471 2587 721 196897 87027 12675 bravais-lattice index = 14 lattice parameter (alat) = 14.1374 a.u. unit-cell volume = 1997.9910 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 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)= 14.137399 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 196897 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 87027 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 312, 164) NL pseudopotentials 0.79 Mb ( 156, 332) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2736) G-vector shells 0.01 Mb ( 865) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 312, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.66 Mb ( 332, 2, 164) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.99668, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 62.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.0 secs total energy = -1007.24433882 Ry Harris-Foulkes estimate = -1017.54371473 Ry estimated scf accuracy < 12.67635390 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-03, avg # of iterations = 4.0 total cpu time spent up to now is 47.6 secs total energy = -1011.53068559 Ry Harris-Foulkes estimate = -1033.09430748 Ry estimated scf accuracy < 61.50909892 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-03, avg # of iterations = 5.2 total cpu time spent up to now is 72.6 secs total energy = -1017.95428139 Ry Harris-Foulkes estimate = -1018.21218850 Ry estimated scf accuracy < 9.55392711 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 85.5 secs total energy = -1015.50340098 Ry Harris-Foulkes estimate = -1017.96429039 Ry estimated scf accuracy < 9.16708906 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 1.8 total cpu time spent up to now is 99.4 secs total energy = -1015.73286908 Ry Harris-Foulkes estimate = -1016.20853226 Ry estimated scf accuracy < 5.18923704 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 1.2 total cpu time spent up to now is 112.6 secs total energy = -1015.85732756 Ry Harris-Foulkes estimate = -1016.25767191 Ry estimated scf accuracy < 9.25427497 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 1.0 total cpu time spent up to now is 125.5 secs total energy = -1016.19063582 Ry Harris-Foulkes estimate = -1016.28517372 Ry estimated scf accuracy < 5.45360528 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 1.0 total cpu time spent up to now is 138.4 secs total energy = -1015.92415362 Ry Harris-Foulkes estimate = -1016.23635412 Ry estimated scf accuracy < 5.90294703 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 1.0 total cpu time spent up to now is 151.4 secs total energy = -1015.98024297 Ry Harris-Foulkes estimate = -1016.03309466 Ry estimated scf accuracy < 1.23047525 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 164.4 secs total energy = -1015.89654249 Ry Harris-Foulkes estimate = -1016.05319414 Ry estimated scf accuracy < 2.57069231 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 177.4 secs total energy = -1016.11017409 Ry Harris-Foulkes estimate = -1016.13792958 Ry estimated scf accuracy < 6.26021163 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 190.6 secs total energy = -1016.09712923 Ry Harris-Foulkes estimate = -1016.11499760 Ry estimated scf accuracy < 4.61977901 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 203.5 secs total energy = -1015.91456425 Ry Harris-Foulkes estimate = -1016.09889675 Ry estimated scf accuracy < 4.63024784 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 216.6 secs total energy = -1015.99110509 Ry Harris-Foulkes estimate = -1016.06209186 Ry estimated scf accuracy < 2.85835854 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 229.6 secs total energy = -1016.02461690 Ry Harris-Foulkes estimate = -1016.02951119 Ry estimated scf accuracy < 1.03128383 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 242.9 secs total energy = -1016.02512817 Ry Harris-Foulkes estimate = -1016.02688808 Ry estimated scf accuracy < 0.06640216 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 1.5 total cpu time spent up to now is 256.2 secs total energy = -1016.02594236 Ry Harris-Foulkes estimate = -1016.02678219 Ry estimated scf accuracy < 0.04427533 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 1.5 total cpu time spent up to now is 269.7 secs total energy = -1016.02628976 Ry Harris-Foulkes estimate = -1016.02651650 Ry estimated scf accuracy < 0.02663895 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 282.8 secs total energy = -1016.02611071 Ry Harris-Foulkes estimate = -1016.02650498 Ry estimated scf accuracy < 0.01199374 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-06, avg # of iterations = 1.0 total cpu time spent up to now is 295.7 secs total energy = -1016.02619807 Ry Harris-Foulkes estimate = -1016.02663368 Ry estimated scf accuracy < 0.02092746 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-06, avg # of iterations = 1.0 total cpu time spent up to now is 308.6 secs total energy = -1016.02628496 Ry Harris-Foulkes estimate = -1016.02652292 Ry estimated scf accuracy < 0.00777368 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-06, avg # of iterations = 4.5 total cpu time spent up to now is 325.1 secs total energy = -1016.02636746 Ry Harris-Foulkes estimate = -1016.02644620 Ry estimated scf accuracy < 0.00106701 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 4.5 total cpu time spent up to now is 341.6 secs total energy = -1016.02640218 Ry Harris-Foulkes estimate = -1016.02642547 Ry estimated scf accuracy < 0.00044380 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 1.5 total cpu time spent up to now is 355.0 secs total energy = -1016.02640422 Ry Harris-Foulkes estimate = -1016.02643079 Ry estimated scf accuracy < 0.00028390 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.8 total cpu time spent up to now is 368.6 secs total energy = -1016.02639569 Ry Harris-Foulkes estimate = -1016.02643253 Ry estimated scf accuracy < 0.00136739 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 381.7 secs total energy = -1016.02628001 Ry Harris-Foulkes estimate = -1016.02657054 Ry estimated scf accuracy < 0.02111442 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 394.7 secs total energy = -1016.02640135 Ry Harris-Foulkes estimate = -1016.02644274 Ry estimated scf accuracy < 0.00062258 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 407.6 secs total energy = -1016.02640974 Ry Harris-Foulkes estimate = -1016.02643878 Ry estimated scf accuracy < 0.00257249 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 420.5 secs total energy = -1016.02642437 Ry Harris-Foulkes estimate = -1016.02642553 Ry estimated scf accuracy < 0.00001862 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.7 total cpu time spent up to now is 434.2 secs total energy = -1016.02642511 Ry Harris-Foulkes estimate = -1016.02642597 Ry estimated scf accuracy < 0.00001504 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 447.2 secs total energy = -1016.02642460 Ry Harris-Foulkes estimate = -1016.02642695 Ry estimated scf accuracy < 0.00012014 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 460.2 secs total energy = -1016.02642582 Ry Harris-Foulkes estimate = -1016.02642591 Ry estimated scf accuracy < 0.00000061 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 4.7 total cpu time spent up to now is 484.3 secs total energy = -1016.02642593 Ry Harris-Foulkes estimate = -1016.02642619 Ry estimated scf accuracy < 0.00000452 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 497.2 secs total energy = -1016.02642600 Ry Harris-Foulkes estimate = -1016.02642611 Ry estimated scf accuracy < 0.00000106 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 510.0 secs total energy = -1016.02642602 Ry Harris-Foulkes estimate = -1016.02642610 Ry estimated scf accuracy < 0.00000186 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 522.7 secs total energy = -1016.02642597 Ry Harris-Foulkes estimate = -1016.02642615 Ry estimated scf accuracy < 0.00000769 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 535.8 secs total energy = -1016.02642605 Ry Harris-Foulkes estimate = -1016.02642609 Ry estimated scf accuracy < 0.00000268 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 548.6 secs total energy = -1016.02642606 Ry Harris-Foulkes estimate = -1016.02642608 Ry estimated scf accuracy < 0.00000042 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 1.0 total cpu time spent up to now is 561.4 secs total energy = -1016.02642604 Ry Harris-Foulkes estimate = -1016.02642611 Ry estimated scf accuracy < 0.00000551 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 1.0 total cpu time spent up to now is 574.2 secs total energy = -1016.02642607 Ry Harris-Foulkes estimate = -1016.02642608 Ry estimated scf accuracy < 0.00000010 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 586.9 secs total energy = -1016.02642607 Ry Harris-Foulkes estimate = -1016.02642608 Ry estimated scf accuracy < 0.00000012 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 599.6 secs total energy = -1016.02642607 Ry Harris-Foulkes estimate = -1016.02642608 Ry estimated scf accuracy < 0.00000038 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 612.4 secs total energy = -1016.02642607 Ry Harris-Foulkes estimate = -1016.02642608 Ry estimated scf accuracy < 0.00000008 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 1.0 total cpu time spent up to now is 625.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -64.6414 -64.6414 -64.6380 -64.6380 -64.6380 -64.6380 -64.6380 -64.6380 -37.5351 -37.5351 -37.5351 -37.5351 -37.5250 -37.5250 -37.4988 -37.4988 -28.9871 -28.9871 -28.9794 -28.9794 -28.9771 -28.9771 -28.9771 -28.9771 -28.8381 -28.8381 -28.8380 -28.8380 -28.7961 -28.7961 -28.7961 -28.7961 -14.9316 -14.9316 -14.4421 -14.4421 -14.4420 -14.4420 -14.4420 -14.4420 -14.2115 -14.2115 -14.2115 -14.2115 -13.4709 -13.4709 -13.4709 -13.4709 -13.2815 -13.2815 -13.1412 -13.1412 -13.0751 -13.0751 -13.0751 -13.0751 -12.7972 -12.7972 -12.7926 -12.7926 -2.5057 -2.5057 -2.5057 -2.5057 -2.4729 -2.4729 -2.3764 -2.3764 -2.3764 -2.3764 -2.3555 -2.3555 -1.7958 -1.7958 -1.4416 -1.4416 -1.4416 -1.4416 -1.3902 -1.3902 0.0852 0.0852 0.2670 0.2670 0.5753 0.5753 0.6854 0.6854 0.6854 0.6854 0.7575 0.7575 0.7575 0.7575 0.8919 0.8919 0.8919 0.8919 1.2687 1.2687 1.2687 1.2687 1.2709 1.2709 1.2787 1.2787 1.2787 1.2787 1.3295 1.3295 1.3295 1.3295 1.3455 1.3455 1.3474 1.3474 1.6917 1.6917 1.6917 1.6917 1.7105 1.7105 1.7529 1.7529 1.7955 1.7955 1.7956 1.7956 1.9137 1.9137 1.9137 1.9137 2.1086 2.1086 2.1417 2.1417 2.1417 2.1417 2.2643 2.2643 2.3056 2.3056 2.3056 2.3056 6.3991 6.3991 6.3991 6.3991 6.4407 6.4407 6.7728 6.7728 6.7728 6.7728 7.0609 7.0609 7.1102 7.1102 7.1102 7.1102 7.9069 7.9069 8.7998 8.7998 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 0.9998 0.9998 0.9983 0.9983 0.9983 0.9983 0.0659 0.0659 0.0034 0.0034 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 10879 PWs) bands (ev): -64.6411 -64.6411 -64.6383 -64.6383 -64.6379 -64.6379 -64.6379 -64.6379 -37.5350 -37.5350 -37.5319 -37.5319 -37.5246 -37.5246 -37.5022 -37.5022 -28.9843 -28.9843 -28.9777 -28.9777 -28.9574 -28.9574 -28.9570 -28.9570 -28.8541 -28.8541 -28.8388 -28.8388 -28.8215 -28.8215 -28.8006 -28.8006 -14.8414 -14.8414 -14.3941 -14.3941 -14.3842 -14.3842 -14.3670 -14.3670 -14.1396 -14.1396 -14.1217 -14.1217 -13.6013 -13.6013 -13.5142 -13.5142 -13.4254 -13.4254 -13.2192 -13.2192 -13.2163 -13.2163 -13.0916 -13.0916 -12.7945 -12.7945 -12.7930 -12.7930 -2.4769 -2.4769 -2.4560 -2.4560 -2.3703 -2.3703 -2.0519 -2.0519 -2.0146 -2.0146 -2.0095 -2.0095 -1.6674 -1.6674 -1.3634 -1.3634 -1.2474 -1.2474 -1.2081 -1.2081 -0.3066 -0.3066 0.0102 0.0102 0.0102 0.0102 0.1306 0.1306 0.3534 0.3534 0.3896 0.3896 0.6391 0.6391 0.6936 0.6936 0.8228 0.8228 1.0636 1.0636 1.0982 1.0982 1.1070 1.1070 1.1422 1.1422 1.2807 1.2807 1.3064 1.3064 1.4219 1.4219 1.5305 1.5305 1.5329 1.5329 1.7283 1.7283 1.7396 1.7396 1.7871 1.7871 1.8364 1.8364 1.8959 1.8959 1.9765 1.9765 1.9908 1.9908 2.0664 2.0664 2.1345 2.1345 2.1854 2.1854 2.2283 2.2283 2.2417 2.2417 2.2621 2.2621 2.2789 2.2789 6.4772 6.4772 6.6574 6.6574 6.6676 6.6676 6.8970 6.8970 6.8973 6.8973 7.1009 7.1009 7.2133 7.2133 7.3311 7.3311 7.9062 7.9062 8.5684 8.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9587 0.9587 0.4986 0.4986 0.2700 0.2700 0.0764 0.0764 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 10880 PWs) bands (ev): -64.6405 -64.6405 -64.6388 -64.6388 -64.6379 -64.6379 -64.6379 -64.6379 -37.5350 -37.5350 -37.5285 -37.5285 -37.5234 -37.5234 -37.5067 -37.5067 -28.9842 -28.9842 -28.9777 -28.9777 -28.9221 -28.9221 -28.9126 -28.9126 -28.8875 -28.8875 -28.8697 -28.8697 -28.8371 -28.8371 -28.8034 -28.8034 -14.7608 -14.7608 -14.3620 -14.3620 -14.3518 -14.3518 -14.1484 -14.1484 -13.9863 -13.9863 -13.8161 -13.8161 -13.7877 -13.7877 -13.7742 -13.7742 -13.7691 -13.7691 -13.3304 -13.3304 -13.2518 -13.2518 -13.0948 -13.0948 -12.7944 -12.7944 -12.7915 -12.7915 -2.4754 -2.4754 -2.4548 -2.4548 -2.3709 -2.3709 -1.5887 -1.5887 -1.3838 -1.3838 -1.1158 -1.1158 -1.0894 -1.0894 -1.0881 -1.0881 -1.0379 -1.0379 -0.9243 -0.9243 -0.7562 -0.7562 -0.7426 -0.7426 -0.6164 -0.6164 -0.5749 -0.5749 -0.3670 -0.3670 -0.3403 -0.3403 0.6378 0.6378 0.6770 0.6770 0.8808 0.8808 0.9204 0.9204 0.9273 0.9273 0.9558 0.9558 1.0502 1.0502 1.1930 1.1930 1.2124 1.2124 1.2204 1.2204 1.4488 1.4488 1.4764 1.4764 1.7510 1.7510 1.8439 1.8439 1.9320 1.9320 2.0916 2.0916 2.0933 2.0933 2.1101 2.1101 2.1308 2.1308 2.1418 2.1418 2.1541 2.1541 2.2573 2.2573 2.2614 2.2614 2.2829 2.2829 2.3083 2.3083 2.3154 2.3154 6.4968 6.4968 6.7765 6.7765 6.7918 6.7918 6.8493 6.8493 7.1107 7.1107 7.4023 7.4023 7.4669 7.4669 7.7216 7.7216 7.8692 7.8692 8.1869 8.1869 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 0.9998 0.9998 0.9992 0.9992 0.9983 0.9983 0.9957 0.9957 0.1055 0.1055 0.0800 0.0800 0.0176 0.0176 0.0028 0.0028 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 10879 PWs) bands (ev): -64.6411 -64.6411 -64.6383 -64.6383 -64.6379 -64.6379 -64.6379 -64.6379 -37.5350 -37.5350 -37.5319 -37.5319 -37.5246 -37.5246 -37.5022 -37.5022 -28.9843 -28.9843 -28.9777 -28.9777 -28.9574 -28.9574 -28.9570 -28.9570 -28.8541 -28.8541 -28.8388 -28.8388 -28.8215 -28.8215 -28.8006 -28.8006 -14.8414 -14.8414 -14.3941 -14.3941 -14.3842 -14.3842 -14.3670 -14.3670 -14.1396 -14.1396 -14.1217 -14.1217 -13.6013 -13.6013 -13.5142 -13.5142 -13.4255 -13.4255 -13.2192 -13.2192 -13.2163 -13.2163 -13.0916 -13.0916 -12.7945 -12.7945 -12.7930 -12.7930 -2.4769 -2.4769 -2.4560 -2.4560 -2.3703 -2.3703 -2.0519 -2.0519 -2.0146 -2.0146 -2.0096 -2.0096 -1.6674 -1.6674 -1.3634 -1.3634 -1.2474 -1.2474 -1.2081 -1.2081 -0.3066 -0.3066 0.0101 0.0101 0.0102 0.0102 0.1306 0.1306 0.3534 0.3534 0.3896 0.3896 0.6391 0.6391 0.6936 0.6936 0.8228 0.8228 1.0636 1.0636 1.0982 1.0982 1.1070 1.1070 1.1422 1.1422 1.2807 1.2807 1.3064 1.3064 1.4219 1.4219 1.5305 1.5305 1.5329 1.5329 1.7283 1.7283 1.7396 1.7396 1.7871 1.7871 1.8364 1.8364 1.8959 1.8959 1.9765 1.9765 1.9908 1.9908 2.0664 2.0664 2.1345 2.1345 2.1854 2.1854 2.2283 2.2283 2.2417 2.2417 2.2621 2.2621 2.2789 2.2789 6.4772 6.4772 6.6574 6.6574 6.6676 6.6676 6.8970 6.8970 6.8973 6.8973 7.1009 7.1009 7.2133 7.2133 7.3311 7.3311 7.9062 7.9062 8.5684 8.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9587 0.9587 0.4986 0.4986 0.2700 0.2700 0.0764 0.0764 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 10882 PWs) bands (ev): -64.6409 -64.6409 -64.6385 -64.6385 -64.6380 -64.6380 -64.6380 -64.6380 -37.5340 -37.5340 -37.5323 -37.5323 -37.5238 -37.5238 -37.5036 -37.5036 -28.9782 -28.9782 -28.9743 -28.9743 -28.9567 -28.9567 -28.9533 -28.9533 -28.8519 -28.8519 -28.8471 -28.8471 -28.8170 -28.8170 -28.8140 -28.8140 -14.7962 -14.7962 -14.4630 -14.4630 -14.3039 -14.3039 -14.2895 -14.2895 -14.1626 -14.1626 -14.0886 -14.0886 -13.5987 -13.5987 -13.5671 -13.5671 -13.4445 -13.4445 -13.3089 -13.3089 -13.1709 -13.1709 -13.1629 -13.1629 -12.7931 -12.7931 -12.7931 -12.7931 -2.4387 -2.4387 -2.4350 -2.4350 -2.0453 -2.0453 -2.0396 -2.0396 -2.0088 -2.0088 -2.0053 -2.0053 -1.5967 -1.5967 -1.2515 -1.2515 -1.2487 -1.2487 -1.1984 -1.1984 -0.3292 -0.3292 -0.1289 -0.1289 -0.0228 -0.0228 0.1108 0.1108 0.1138 0.1138 0.4051 0.4051 0.4372 0.4372 0.5951 0.5951 0.7087 0.7087 0.8320 0.8320 1.0073 1.0073 1.1228 1.1228 1.2262 1.2262 1.2562 1.2562 1.3251 1.3251 1.4788 1.4788 1.5316 1.5316 1.5338 1.5338 1.6987 1.6987 1.7912 1.7912 1.8282 1.8282 1.8413 1.8413 1.8755 1.8755 2.0787 2.0787 2.1046 2.1046 2.1227 2.1227 2.1474 2.1474 2.1650 2.1650 2.1750 2.1750 2.2497 2.2497 2.2630 2.2630 2.2834 2.2834 6.6056 6.6056 6.6981 6.6981 6.7159 6.7159 6.8905 6.8905 7.0505 7.0505 7.0565 7.0565 7.2401 7.2401 7.3772 7.3772 7.8964 7.8964 8.5022 8.5022 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 0.9999 0.9999 0.9996 0.9996 0.9974 0.9974 0.9905 0.9905 0.9804 0.9804 0.1711 0.1711 0.0720 0.0720 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 10858 PWs) bands (ev): -64.6403 -64.6403 -64.6391 -64.6391 -64.6379 -64.6379 -64.6379 -64.6379 -37.5340 -37.5340 -37.5298 -37.5298 -37.5207 -37.5207 -37.5091 -37.5091 -28.9802 -28.9802 -28.9622 -28.9622 -28.9388 -28.9388 -28.9029 -28.9029 -28.8929 -28.8929 -28.8573 -28.8573 -28.8419 -28.8419 -28.8191 -28.8191 -14.6722 -14.6722 -14.4228 -14.4228 -14.2360 -14.2360 -14.1995 -14.1995 -13.9752 -13.9752 -13.9097 -13.9097 -13.8099 -13.8098 -13.7669 -13.7669 -13.5740 -13.5740 -13.3880 -13.3880 -13.3374 -13.3374 -13.1827 -13.1827 -12.7932 -12.7932 -12.7920 -12.7920 -2.4362 -2.4362 -2.0845 -2.0845 -2.0215 -2.0215 -2.0038 -2.0038 -1.4269 -1.4269 -1.2411 -1.2411 -1.1397 -1.1397 -1.0433 -1.0433 -1.0119 -1.0119 -0.8987 -0.8987 -0.8073 -0.8073 -0.7309 -0.7309 -0.5323 -0.5323 -0.3584 -0.3584 -0.1807 -0.1807 -0.0457 -0.0457 0.1594 0.1594 0.3083 0.3083 0.5238 0.5238 0.6622 0.6622 0.7080 0.7080 0.8432 0.8432 0.9306 0.9306 1.2289 1.2289 1.2710 1.2710 1.4593 1.4593 1.6246 1.6246 1.7824 1.7824 1.8231 1.8231 1.8703 1.8703 1.8840 1.8840 1.9811 1.9811 2.0661 2.0661 2.0787 2.0787 2.1675 2.1675 2.1778 2.1778 2.2004 2.2004 2.2266 2.2266 2.2535 2.2535 2.2808 2.2808 2.2923 2.2923 2.3554 2.3554 6.6291 6.6291 6.7610 6.7610 6.8114 6.8114 6.9267 6.9267 7.1798 7.1798 7.4226 7.4226 7.5649 7.5649 7.6723 7.6723 7.8881 7.8881 8.1755 8.1755 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 0.9886 0.9886 0.9760 0.9760 0.8853 0.8853 0.5288 0.5288 0.1351 0.1350 0.0206 0.0206 0.0089 0.0089 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 k = 0.0000 0.2887-0.4082 ( 10877 PWs) bands (ev): -64.6405 -64.6405 -64.6388 -64.6388 -64.6380 -64.6380 -64.6379 -64.6379 -37.5345 -37.5345 -37.5297 -37.5297 -37.5226 -37.5226 -37.5068 -37.5068 -28.9820 -28.9820 -28.9617 -28.9617 -28.9544 -28.9544 -28.9158 -28.9158 -28.8817 -28.8817 -28.8453 -28.8453 -28.8391 -28.8391 -28.8144 -28.8144 -14.7241 -14.7241 -14.3655 -14.3655 -14.2952 -14.2952 -14.2814 -14.2814 -14.0912 -14.0912 -13.9022 -13.9022 -13.8339 -13.8338 -13.5768 -13.5768 -13.5255 -13.5255 -13.3680 -13.3680 -13.3034 -13.3034 -13.1675 -13.1675 -12.7934 -12.7934 -12.7926 -12.7926 -2.4371 -2.4371 -2.0715 -2.0715 -2.0600 -2.0600 -2.0088 -2.0088 -1.9944 -1.9944 -1.4878 -1.4878 -1.2517 -1.2517 -1.1664 -1.1664 -1.0227 -1.0227 -0.8585 -0.8585 -0.8500 -0.8500 -0.4938 -0.4938 -0.2984 -0.2984 -0.0845 -0.0845 0.0266 0.0266 0.1991 0.1991 0.2129 0.2129 0.3628 0.3628 0.5047 0.5047 0.6889 0.6889 0.7270 0.7270 0.7737 0.7737 1.1845 1.1845 1.2244 1.2244 1.3800 1.3800 1.5159 1.5159 1.6970 1.6970 1.7530 1.7530 1.7746 1.7746 1.8259 1.8259 1.8828 1.8828 1.8939 1.8939 1.9285 1.9285 2.0400 2.0400 2.1197 2.1197 2.1398 2.1398 2.1743 2.1743 2.1798 2.1798 2.2451 2.2451 2.2970 2.2970 2.3215 2.3215 2.3255 2.3255 6.6132 6.6132 6.7443 6.7443 6.8012 6.8012 6.8515 6.8515 7.1022 7.1022 7.2544 7.2544 7.4680 7.4680 7.6863 7.6863 7.9154 7.9154 8.2471 8.2471 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 0.9997 0.9997 0.9985 0.9985 0.9814 0.9814 0.9724 0.9724 0.2247 0.2247 0.0063 0.0063 0.0011 0.0011 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 k = 0.0000-0.5774 0.2041 ( 10880 PWs) bands (ev): -64.6405 -64.6405 -64.6388 -64.6388 -64.6379 -64.6379 -64.6379 -64.6379 -37.5350 -37.5350 -37.5285 -37.5285 -37.5234 -37.5234 -37.5067 -37.5067 -28.9842 -28.9842 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6.4968 6.4968 6.7765 6.7765 6.7918 6.7918 6.8493 6.8493 7.1107 7.1107 7.4023 7.4023 7.4669 7.4669 7.7216 7.7216 7.8692 7.8692 8.1869 8.1870 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 0.9998 0.9998 0.9992 0.9992 0.9983 0.9983 0.9957 0.9957 0.1055 0.1055 0.0800 0.0800 0.0176 0.0176 0.0028 0.0028 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 10858 PWs) bands (ev): -64.6403 -64.6403 -64.6391 -64.6391 -64.6379 -64.6379 -64.6379 -64.6379 -37.5340 -37.5340 -37.5298 -37.5298 -37.5207 -37.5207 -37.5091 -37.5091 -28.9802 -28.9802 -28.9622 -28.9622 -28.9388 -28.9388 -28.9029 -28.9029 -28.8929 -28.8929 -28.8573 -28.8573 -28.8419 -28.8419 -28.8191 -28.8191 -14.6722 -14.6722 -14.4228 -14.4228 -14.2360 -14.2360 -14.1995 -14.1995 -13.9752 -13.9752 -13.9097 -13.9097 -13.8099 -13.8099 -13.7669 -13.7669 -13.5740 -13.5740 -13.3880 -13.3880 -13.3374 -13.3374 -13.1827 -13.1827 -12.7932 -12.7932 -12.7920 -12.7920 -2.4362 -2.4362 -2.0845 -2.0845 -2.0215 -2.0215 -2.0038 -2.0038 -1.4269 -1.4269 -1.2411 -1.2411 -1.1397 -1.1397 -1.0433 -1.0433 -1.0120 -1.0119 -0.8987 -0.8987 -0.8073 -0.8073 -0.7309 -0.7309 -0.5323 -0.5323 -0.3584 -0.3584 -0.1807 -0.1807 -0.0457 -0.0457 0.1594 0.1594 0.3083 0.3083 0.5238 0.5238 0.6622 0.6622 0.7080 0.7080 0.8432 0.8432 0.9306 0.9306 1.2289 1.2289 1.2710 1.2710 1.4593 1.4593 1.6246 1.6246 1.7824 1.7824 1.8231 1.8231 1.8703 1.8703 1.8840 1.8840 1.9811 1.9811 2.0661 2.0661 2.0787 2.0787 2.1675 2.1675 2.1778 2.1778 2.2004 2.2004 2.2266 2.2267 2.2535 2.2535 2.2808 2.2808 2.2923 2.2923 2.3554 2.3554 6.6291 6.6291 6.7610 6.7610 6.8114 6.8114 6.9267 6.9267 7.1798 7.1798 7.4226 7.4226 7.5649 7.5649 7.6723 7.6723 7.8881 7.8881 8.1755 8.1755 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 0.9886 0.9886 0.9760 0.9760 0.8853 0.8853 0.5288 0.5288 0.1351 0.1351 0.0206 0.0206 0.0089 0.0089 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 k = 0.0000-0.5774-0.4082 ( 10846 PWs) bands (ev): -64.6397 -64.6397 -64.6397 -64.6397 -64.6379 -64.6379 -64.6379 -64.6379 -37.5319 -37.5319 -37.5319 -37.5319 -37.5149 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2.2908 2.2908 2.2908 2.3428 2.3428 2.3428 2.3428 6.7334 6.7334 6.7334 6.7334 6.9279 6.9279 6.9279 6.9279 7.4997 7.4997 7.4997 7.4997 7.6190 7.6190 7.6190 7.6190 7.8156 7.8156 7.8156 7.8156 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 0.9762 0.9762 0.9762 0.9762 0.9289 0.9289 0.9289 0.9289 0.7131 0.7131 0.7130 0.7130 0.0099 0.0099 0.0099 0.0099 0.0002 0.0002 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 k = 0.2500-0.7217 0.1021 ( 10858 PWs) bands (ev): -64.6403 -64.6403 -64.6391 -64.6391 -64.6380 -64.6380 -64.6379 -64.6379 -37.5340 -37.5340 -37.5298 -37.5298 -37.5207 -37.5207 -37.5091 -37.5091 -28.9802 -28.9802 -28.9622 -28.9622 -28.9388 -28.9388 -28.9029 -28.9029 -28.8929 -28.8929 -28.8573 -28.8573 -28.8418 -28.8418 -28.8191 -28.8191 -14.6722 -14.6722 -14.4228 -14.4228 -14.2360 -14.2360 -14.1995 -14.1995 -13.9752 -13.9752 -13.9097 -13.9097 -13.8099 -13.8098 -13.7669 -13.7669 -13.5740 -13.5740 -13.3880 -13.3880 -13.3374 -13.3374 -13.1827 -13.1827 -12.7932 -12.7932 -12.7920 -12.7920 -2.4362 -2.4362 -2.0845 -2.0845 -2.0215 -2.0215 -2.0038 -2.0038 -1.4269 -1.4269 -1.2411 -1.2411 -1.1397 -1.1397 -1.0433 -1.0433 -1.0119 -1.0119 -0.8987 -0.8987 -0.8073 -0.8073 -0.7309 -0.7309 -0.5323 -0.5323 -0.3584 -0.3584 -0.1807 -0.1807 -0.0457 -0.0457 0.1594 0.1594 0.3083 0.3083 0.5238 0.5238 0.6622 0.6622 0.7080 0.7080 0.8432 0.8432 0.9306 0.9306 1.2289 1.2289 1.2710 1.2710 1.4593 1.4593 1.6246 1.6246 1.7824 1.7824 1.8231 1.8231 1.8703 1.8703 1.8840 1.8840 1.9811 1.9811 2.0661 2.0661 2.0787 2.0787 2.1675 2.1675 2.1778 2.1778 2.2004 2.2004 2.2266 2.2266 2.2535 2.2535 2.2808 2.2808 2.2923 2.2923 2.3554 2.3554 6.6291 6.6291 6.7610 6.7610 6.8114 6.8114 6.9267 6.9267 7.1798 7.1798 7.4226 7.4226 7.5649 7.5649 7.6723 7.6723 7.8881 7.8881 8.1755 8.1756 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 0.9886 0.9886 0.9760 0.9760 0.8853 0.8853 0.5288 0.5288 0.1351 0.1351 0.0206 0.0206 0.0089 0.0089 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 k = 0.2500-0.7217 0.4082 ( 10877 PWs) bands (ev): -64.6405 -64.6405 -64.6388 -64.6388 -64.6380 -64.6380 -64.6379 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2.1398 2.1398 2.1743 2.1743 2.1798 2.1798 2.2451 2.2451 2.2970 2.2970 2.3215 2.3215 2.3255 2.3255 6.6132 6.6132 6.7443 6.7443 6.8012 6.8012 6.8515 6.8515 7.1022 7.1022 7.2544 7.2544 7.4680 7.4680 7.6863 7.6863 7.9154 7.9154 8.2470 8.2471 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 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1.8959 1.9765 1.9765 1.9908 1.9908 2.0664 2.0664 2.1345 2.1345 2.1854 2.1854 2.2283 2.2283 2.2417 2.2417 2.2621 2.2621 2.2789 2.2789 6.4772 6.4772 6.6574 6.6574 6.6676 6.6676 6.8970 6.8970 6.8973 6.8973 7.1009 7.1009 7.2133 7.2133 7.3311 7.3311 7.9062 7.9062 8.5684 8.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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bands (ev): -64.6403 -64.6403 -64.6391 -64.6391 -64.6380 -64.6380 -64.6379 -64.6379 -37.5340 -37.5340 -37.5298 -37.5298 -37.5207 -37.5207 -37.5091 -37.5091 -28.9802 -28.9802 -28.9622 -28.9622 -28.9388 -28.9388 -28.9029 -28.9029 -28.8929 -28.8929 -28.8573 -28.8573 -28.8419 -28.8419 -28.8191 -28.8191 -14.6722 -14.6722 -14.4228 -14.4228 -14.2360 -14.2360 -14.1995 -14.1995 -13.9752 -13.9752 -13.9097 -13.9097 -13.8099 -13.8098 -13.7669 -13.7669 -13.5740 -13.5740 -13.3880 -13.3880 -13.3374 -13.3374 -13.1827 -13.1827 -12.7932 -12.7932 -12.7920 -12.7920 -2.4362 -2.4362 -2.0845 -2.0845 -2.0215 -2.0215 -2.0038 -2.0038 -1.4269 -1.4269 -1.2411 -1.2411 -1.1397 -1.1397 -1.0433 -1.0433 -1.0119 -1.0119 -0.8987 -0.8987 -0.8073 -0.8073 -0.7309 -0.7309 -0.5323 -0.5323 -0.3584 -0.3584 -0.1807 -0.1807 -0.0457 -0.0457 0.1594 0.1594 0.3083 0.3083 0.5238 0.5238 0.6622 0.6622 0.7080 0.7080 0.8432 0.8432 0.9306 0.9306 1.2289 1.2289 1.2710 1.2710 1.4593 1.4593 1.6246 1.6246 1.7824 1.7824 1.8231 1.8231 1.8703 1.8703 1.8840 1.8840 1.9811 1.9811 2.0661 2.0661 2.0787 2.0787 2.1675 2.1675 2.1778 2.1778 2.2004 2.2004 2.2266 2.2266 2.2535 2.2535 2.2808 2.2808 2.2923 2.2923 2.3554 2.3554 6.6291 6.6291 6.7610 6.7610 6.8114 6.8114 6.9267 6.9267 7.1798 7.1798 7.4226 7.4226 7.5649 7.5649 7.6723 7.6723 7.8881 7.8881 8.1755 8.1755 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 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0.5000 0.2887 0.2041 ( 10880 PWs) bands (ev): -64.6405 -64.6405 -64.6388 -64.6388 -64.6379 -64.6379 -64.6379 -64.6379 -37.5350 -37.5350 -37.5285 -37.5285 -37.5234 -37.5234 -37.5067 -37.5067 -28.9842 -28.9842 -28.9777 -28.9777 -28.9221 -28.9221 -28.9126 -28.9126 -28.8875 -28.8875 -28.8697 -28.8697 -28.8371 -28.8371 -28.8034 -28.8034 -14.7608 -14.7608 -14.3620 -14.3620 -14.3518 -14.3518 -14.1484 -14.1484 -13.9863 -13.9863 -13.8161 -13.8161 -13.7877 -13.7877 -13.7742 -13.7742 -13.7691 -13.7691 -13.3304 -13.3304 -13.2518 -13.2518 -13.0948 -13.0948 -12.7944 -12.7944 -12.7915 -12.7915 -2.4754 -2.4754 -2.4547 -2.4547 -2.3709 -2.3709 -1.5887 -1.5887 -1.3838 -1.3838 -1.1158 -1.1158 -1.0894 -1.0894 -1.0881 -1.0881 -1.0379 -1.0379 -0.9243 -0.9243 -0.7562 -0.7562 -0.7426 -0.7426 -0.6165 -0.6165 -0.5749 -0.5749 -0.3670 -0.3670 -0.3403 -0.3403 0.6378 0.6378 0.6770 0.6770 0.8808 0.8808 0.9204 0.9204 0.9273 0.9273 0.9558 0.9558 1.0502 1.0502 1.1930 1.1930 1.2124 1.2124 1.2204 1.2204 1.4488 1.4488 1.4764 1.4764 1.7510 1.7510 1.8439 1.8439 1.9320 1.9320 2.0916 2.0916 2.0933 2.0933 2.1101 2.1101 2.1308 2.1308 2.1418 2.1418 2.1541 2.1541 2.2573 2.2573 2.2614 2.2614 2.2829 2.2829 2.3083 2.3083 2.3154 2.3154 6.4968 6.4968 6.7765 6.7765 6.7918 6.7918 6.8493 6.8493 7.1107 7.1107 7.4023 7.4023 7.4669 7.4669 7.7216 7.7216 7.8692 7.8692 8.1869 8.1869 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 0.9998 0.9998 0.9992 0.9992 0.9983 0.9983 0.9957 0.9957 0.1055 0.1055 0.0800 0.0800 0.0176 0.0176 0.0028 0.0028 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5103 ( 10858 PWs) bands (ev): -64.6403 -64.6403 -64.6391 -64.6391 -64.6379 -64.6379 -64.6379 -64.6379 -37.5340 -37.5340 -37.5298 -37.5298 -37.5207 -37.5207 -37.5091 -37.5091 -28.9802 -28.9802 -28.9622 -28.9622 -28.9388 -28.9388 -28.9029 -28.9029 -28.8929 -28.8929 -28.8573 -28.8573 -28.8419 -28.8419 -28.8191 -28.8191 -14.6722 -14.6722 -14.4228 -14.4228 -14.2360 -14.2360 -14.1995 -14.1995 -13.9752 -13.9752 -13.9097 -13.9097 -13.8099 -13.8099 -13.7669 -13.7669 -13.5740 -13.5740 -13.3880 -13.3880 -13.3374 -13.3374 -13.1827 -13.1827 -12.7932 -12.7932 -12.7920 -12.7920 -2.4362 -2.4362 -2.0845 -2.0845 -2.0215 -2.0215 -2.0038 -2.0038 -1.4269 -1.4269 -1.2411 -1.2411 -1.1397 -1.1397 -1.0433 -1.0433 -1.0119 -1.0119 -0.8987 -0.8987 -0.8073 -0.8073 -0.7309 -0.7309 -0.5323 -0.5323 -0.3584 -0.3584 -0.1807 -0.1807 -0.0457 -0.0457 0.1594 0.1594 0.3083 0.3083 0.5238 0.5238 0.6622 0.6622 0.7080 0.7080 0.8432 0.8432 0.9306 0.9306 1.2289 1.2289 1.2710 1.2710 1.4593 1.4593 1.6246 1.6246 1.7824 1.7824 1.8231 1.8231 1.8703 1.8703 1.8840 1.8840 1.9811 1.9811 2.0661 2.0661 2.0787 2.0787 2.1675 2.1675 2.1778 2.1778 2.2004 2.2004 2.2266 2.2267 2.2535 2.2535 2.2808 2.2808 2.2923 2.2923 2.3554 2.3554 6.6291 6.6291 6.7610 6.7610 6.8114 6.8114 6.9267 6.9267 7.1798 7.1798 7.4226 7.4226 7.5649 7.5649 7.6723 7.6723 7.8881 7.8881 8.1756 8.1756 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 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 10846 PWs) bands (ev): -64.6397 -64.6397 -64.6397 -64.6397 -64.6379 -64.6379 -64.6379 -64.6379 -37.5319 -37.5319 -37.5319 -37.5319 -37.5149 -37.5149 -37.5149 -37.5149 -28.9706 -28.9706 -28.9706 -28.9706 -28.9010 -28.9010 -28.9010 -28.9010 -28.8941 -28.8941 -28.8941 -28.8941 -28.8325 -28.8325 -28.8325 -28.8325 -14.5620 -14.5620 -14.5619 -14.5619 -14.0391 -14.0391 -14.0391 -14.0391 -13.9098 -13.9098 -13.9098 -13.9098 -13.8464 -13.8464 -13.8464 -13.8464 -13.6851 -13.6851 -13.6851 -13.6851 -13.2147 -13.2147 -13.2147 -13.2147 -12.7916 -12.7916 -12.7916 -12.7916 -2.4356 -2.4356 -2.4355 -2.4355 -1.2972 -1.2972 -1.2972 -1.2972 -1.1964 -1.1964 -1.1964 -1.1964 -1.0492 -1.0492 -1.0492 -1.0492 -0.9728 -0.9728 -0.9728 -0.9728 -0.7571 -0.7571 -0.7571 -0.7571 -0.7223 -0.7223 -0.7223 -0.7223 -0.4662 -0.4662 -0.4662 -0.4662 -0.1789 -0.1789 -0.1789 -0.1789 0.8789 0.8789 0.8789 0.8789 0.9175 0.9175 0.9175 0.9175 0.9733 0.9733 0.9733 0.9733 1.2257 1.2257 1.2257 1.2257 1.3953 1.3953 1.3953 1.3953 1.9738 1.9738 1.9738 1.9738 2.0338 2.0338 2.0338 2.0338 2.1777 2.1777 2.1777 2.1777 2.1933 2.1933 2.1933 2.1933 2.2158 2.2158 2.2158 2.2158 2.2908 2.2908 2.2908 2.2908 2.3428 2.3428 2.3428 2.3428 6.7334 6.7334 6.7334 6.7334 6.9279 6.9279 6.9279 6.9279 7.4997 7.4997 7.4997 7.4997 7.6190 7.6190 7.6190 7.6190 7.8156 7.8156 7.8156 7.8156 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 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-13.9097 -13.8099 -13.8098 -13.7669 -13.7669 -13.5740 -13.5740 -13.3880 -13.3880 -13.3374 -13.3374 -13.1827 -13.1827 -12.7932 -12.7932 -12.7920 -12.7920 -2.4362 -2.4362 -2.0845 -2.0845 -2.0215 -2.0215 -2.0038 -2.0038 -1.4269 -1.4269 -1.2411 -1.2411 -1.1397 -1.1397 -1.0433 -1.0433 -1.0119 -1.0119 -0.8987 -0.8987 -0.8073 -0.8073 -0.7309 -0.7309 -0.5323 -0.5323 -0.3584 -0.3584 -0.1807 -0.1807 -0.0457 -0.0457 0.1594 0.1594 0.3083 0.3083 0.5238 0.5238 0.6622 0.6622 0.7080 0.7080 0.8432 0.8432 0.9306 0.9306 1.2289 1.2289 1.2710 1.2710 1.4593 1.4593 1.6246 1.6246 1.7824 1.7824 1.8231 1.8231 1.8703 1.8703 1.8840 1.8840 1.9811 1.9811 2.0661 2.0661 2.0787 2.0787 2.1675 2.1675 2.1778 2.1778 2.2004 2.2004 2.2266 2.2266 2.2535 2.2535 2.2808 2.2808 2.2923 2.2923 2.3554 2.3554 6.6291 6.6291 6.7610 6.7610 6.8114 6.8114 6.9267 6.9267 7.1798 7.1798 7.4226 7.4226 7.5649 7.5649 7.6723 7.6723 7.8881 7.8881 8.1755 8.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.1021 ( 10858 PWs) bands (ev): -64.6403 -64.6403 -64.6391 -64.6391 -64.6379 -64.6379 -64.6379 -64.6379 -37.5340 -37.5340 -37.5298 -37.5298 -37.5207 -37.5207 -37.5091 -37.5091 -28.9802 -28.9802 -28.9622 -28.9622 -28.9388 -28.9388 -28.9029 -28.9029 -28.8929 -28.8929 -28.8573 -28.8573 -28.8419 -28.8419 -28.8191 -28.8191 -14.6722 -14.6722 -14.4228 -14.4228 -14.2360 -14.2360 -14.1995 -14.1995 -13.9753 -13.9752 -13.9097 -13.9097 -13.8099 -13.8098 -13.7669 -13.7669 -13.5740 -13.5740 -13.3880 -13.3880 -13.3374 -13.3374 -13.1827 -13.1827 -12.7932 -12.7932 -12.7920 -12.7920 -2.4362 -2.4362 -2.0845 -2.0845 -2.0215 -2.0215 -2.0038 -2.0038 -1.4269 -1.4269 -1.2411 -1.2411 -1.1397 -1.1397 -1.0433 -1.0433 -1.0119 -1.0119 -0.8987 -0.8987 -0.8073 -0.8073 -0.7309 -0.7309 -0.5323 -0.5323 -0.3584 -0.3584 -0.1807 -0.1807 -0.0457 -0.0457 0.1594 0.1594 0.3083 0.3083 0.5238 0.5238 0.6622 0.6622 0.7080 0.7080 0.8432 0.8432 0.9306 0.9306 1.2289 1.2289 1.2710 1.2710 1.4593 1.4593 1.6246 1.6246 1.7824 1.7824 1.8231 1.8231 1.8703 1.8703 1.8840 1.8840 1.9811 1.9811 2.0661 2.0661 2.0787 2.0787 2.1675 2.1675 2.1778 2.1778 2.2004 2.2004 2.2266 2.2266 2.2535 2.2535 2.2808 2.2808 2.2923 2.2923 2.3554 2.3554 6.6291 6.6291 6.7610 6.7610 6.8114 6.8114 6.9267 6.9267 7.1798 7.1798 7.4226 7.4226 7.5649 7.5649 7.6723 7.6723 7.8881 7.8881 8.1755 8.1755 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 0.9886 0.9886 0.9760 0.9760 0.8853 0.8853 0.5288 0.5288 0.1351 0.1351 0.0206 0.0206 0.0089 0.0089 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 k =-0.7500 0.1443 0.4082 ( 10877 PWs) bands (ev): -64.6405 -64.6405 -64.6388 -64.6388 -64.6380 -64.6380 -64.6379 -64.6379 -37.5345 -37.5345 -37.5297 -37.5297 -37.5226 -37.5226 -37.5068 -37.5068 -28.9820 -28.9820 -28.9617 -28.9617 -28.9544 -28.9544 -28.9158 -28.9158 -28.8817 -28.8817 -28.8453 -28.8453 -28.8391 -28.8391 -28.8144 -28.8144 -14.7241 -14.7241 -14.3655 -14.3655 -14.2952 -14.2952 -14.2814 -14.2814 -14.0912 -14.0912 -13.9022 -13.9022 -13.8339 -13.8339 -13.5768 -13.5768 -13.5255 -13.5255 -13.3680 -13.3680 -13.3034 -13.3034 -13.1675 -13.1675 -12.7934 -12.7934 -12.7926 -12.7926 -2.4371 -2.4371 -2.0715 -2.0715 -2.0600 -2.0600 -2.0088 -2.0088 -1.9944 -1.9944 -1.4878 -1.4878 -1.2517 -1.2517 -1.1664 -1.1664 -1.0227 -1.0227 -0.8585 -0.8585 -0.8500 -0.8500 -0.4938 -0.4938 -0.2984 -0.2984 -0.0845 -0.0845 0.0266 0.0266 0.1991 0.1991 0.2129 0.2129 0.3628 0.3628 0.5047 0.5047 0.6889 0.6889 0.7270 0.7270 0.7737 0.7737 1.1845 1.1845 1.2244 1.2244 1.3800 1.3800 1.5159 1.5159 1.6970 1.6970 1.7530 1.7530 1.7746 1.7746 1.8259 1.8259 1.8828 1.8828 1.8939 1.8939 1.9285 1.9285 2.0400 2.0400 2.1197 2.1197 2.1398 2.1398 2.1743 2.1743 2.1798 2.1798 2.2451 2.2451 2.2970 2.2970 2.3215 2.3215 2.3255 2.3255 6.6132 6.6132 6.7443 6.7443 6.8012 6.8012 6.8515 6.8515 7.1022 7.1022 7.2544 7.2544 7.4680 7.4680 7.6863 7.6863 7.9154 7.9154 8.2470 8.2470 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 0.9997 0.9997 0.9985 0.9985 0.9814 0.9814 0.9724 0.9724 0.2247 0.2246 0.0063 0.0063 0.0011 0.0011 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 k =-0.7500 0.1443-0.2041 ( 10864 PWs) bands (ev): -64.6397 -64.6397 -64.6397 -64.6397 -64.6379 -64.6379 -64.6379 -64.6379 -37.5336 -37.5336 -37.5299 -37.5299 -37.5169 -37.5169 -37.5132 -37.5132 -28.9798 -28.9798 -28.9409 -28.9409 -28.9382 -28.9382 -28.9186 -28.9186 -28.8721 -28.8721 -28.8604 -28.8604 -28.8589 -28.8589 -28.8275 -28.8275 -14.5475 -14.5475 -14.4896 -14.4896 -14.1906 -14.1906 -14.1760 -14.1760 -13.9104 -13.9103 -13.8841 -13.8841 -13.8833 -13.8833 -13.7977 -13.7977 -13.5602 -13.5602 -13.4110 -13.4110 -13.3731 -13.3731 -13.2903 -13.2903 -12.7928 -12.7928 -12.7922 -12.7922 -2.1019 -2.1019 -2.0492 -2.0492 -2.0370 -2.0370 -1.9799 -1.9798 -1.2282 -1.2282 -1.1835 -1.1835 -1.0940 -1.0940 -1.0772 -1.0771 -0.9300 -0.9300 -0.8703 -0.8703 -0.8652 -0.8652 -0.8392 -0.8392 -0.4209 -0.4209 -0.3756 -0.3756 -0.1790 -0.1790 -0.1785 -0.1785 -0.0326 -0.0325 0.2217 0.2217 0.4438 0.4438 0.5281 0.5281 0.6715 0.6716 0.6760 0.6760 0.6959 0.6959 0.7043 0.7043 1.5638 1.5638 1.6110 1.6110 1.7721 1.7721 1.7780 1.7780 1.8653 1.8654 1.8730 1.8730 1.9582 1.9582 1.9817 1.9817 2.1175 2.1175 2.1273 2.1273 2.1404 2.1404 2.1459 2.1459 2.2159 2.2159 2.2241 2.2241 2.2310 2.2310 2.2551 2.2551 2.3527 2.3527 2.3630 2.3630 6.6388 6.6388 6.7678 6.7678 6.7798 6.7798 6.9727 6.9727 7.4626 7.4626 7.5395 7.5395 7.5716 7.5716 7.6256 7.6256 7.9313 7.9313 8.1329 8.1329 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 0.9997 0.9997 0.9994 0.9994 0.9984 0.9984 0.9976 0.9976 0.7114 0.7113 0.5758 0.5757 0.4499 0.4498 0.1221 0.1221 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 the Fermi energy is 2.2282 ev ! total energy = -1016.02642607 Ry Harris-Foulkes estimate = -1016.02642607 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -630.32323678 Ry hartree contribution = 359.93795178 Ry xc contribution = -265.19932424 Ry ewald contribution = -480.43879178 Ry smearing contrib. (-TS) = -0.00302504 Ry convergence has been achieved in 44 iterations Writing output data file Ta2O7.save init_run : 5.85s CPU 6.02s WALL ( 1 calls) electrons : 610.66s CPU 617.23s WALL ( 1 calls) Called by init_run: wfcinit : 5.55s CPU 5.65s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 509.38s CPU 514.71s WALL ( 44 calls) sum_band : 96.82s CPU 97.97s WALL ( 44 calls) v_of_rho : 0.52s CPU 0.52s WALL ( 45 calls) v_h : 0.04s CPU 0.05s WALL ( 45 calls) v_xc : 0.48s CPU 0.48s WALL ( 45 calls) newd : 3.28s CPU 3.31s WALL ( 45 calls) mix_rho : 0.40s CPU 0.41s WALL ( 44 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.87s WALL ( 2136 calls) cegterg : 497.83s CPU 502.60s WALL ( 1056 calls) Called by sum_band: sum_band:bec : 7.46s CPU 7.56s WALL ( 1056 calls) addusdens : 1.84s CPU 1.85s WALL ( 44 calls) Called by *egterg: h_psi : 338.97s CPU 343.79s WALL ( 2682 calls) s_psi : 31.67s CPU 31.51s WALL ( 2682 calls) g_psi : 0.37s CPU 0.38s WALL ( 1602 calls) cdiaghg : 78.26s CPU 78.27s WALL ( 2658 calls) cegterg:over : 19.14s CPU 19.27s WALL ( 1602 calls) cegterg:upda : 9.98s CPU 10.03s WALL ( 1602 calls) cegterg:last : 7.03s CPU 7.04s WALL ( 1056 calls) cdiaghg:chol : 3.92s CPU 3.80s WALL ( 2658 calls) cdiaghg:inve : 2.90s CPU 2.88s WALL ( 2658 calls) cdiaghg:para : 5.60s CPU 5.57s WALL ( 5316 calls) Called by h_psi: h_psi:vloc : 285.65s CPU 290.21s WALL ( 2682 calls) h_psi:vnl : 52.50s CPU 52.73s WALL ( 2682 calls) add_vuspsi : 25.66s CPU 25.78s WALL ( 2682 calls) General routines calbec : 39.56s CPU 39.66s WALL ( 3738 calls) fft : 1.24s CPU 1.30s WALL ( 1379 calls) ffts : 0.16s CPU 0.16s WALL ( 356 calls) fftw : 335.72s CPU 341.51s WALL ( 1811608 calls) interpolate : 0.52s CPU 0.51s WALL ( 356 calls) Parallel routines fft_scatter : 205.30s CPU 209.65s WALL ( 1813343 calls) PWSCF : 10m26.24s CPU 10m39.69s WALL This run was terminated on: 8:44:21 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=