Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:53: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 61 36 10 2718 1228 183 Max 62 37 11 2725 1255 187 Sum 4459 2647 745 195961 89625 13323 bravais-lattice index = 14 lattice parameter (alat) = 14.1227 a.u. unit-cell volume = 1991.7655 (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 = 48.0000 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)= 14.122700 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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) Nb 13.00 92.90640 Nb( 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: 195961 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 89625 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 334, 164) NL pseudopotentials 0.85 Mb ( 167, 332) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2721) G-vector shells 0.01 Mb ( 873) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.34 Mb ( 334, 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= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 135.99468, renormalised to 136.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 64.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 26.8 secs total energy = -916.82661991 Ry Harris-Foulkes estimate = -927.09385662 Ry estimated scf accuracy < 12.58291645 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-03, avg # of iterations = 4.6 total cpu time spent up to now is 61.3 secs total energy = -919.34312569 Ry Harris-Foulkes estimate = -943.61101325 Ry estimated scf accuracy < 73.18662265 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-03, avg # of iterations = 5.0 total cpu time spent up to now is 93.1 secs total energy = -927.09331849 Ry Harris-Foulkes estimate = -928.34875302 Ry estimated scf accuracy < 10.99222014 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 108.0 secs total energy = -925.05706203 Ry Harris-Foulkes estimate = -927.13761814 Ry estimated scf accuracy < 8.95239761 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-03, avg # of iterations = 1.9 total cpu time spent up to now is 124.0 secs total energy = -925.02805163 Ry Harris-Foulkes estimate = -925.61505900 Ry estimated scf accuracy < 5.00208493 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 140.9 secs total energy = -925.54227954 Ry Harris-Foulkes estimate = -925.87087545 Ry estimated scf accuracy < 4.52262813 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 157.3 secs total energy = -926.42418975 Ry Harris-Foulkes estimate = -926.11099281 Ry estimated scf accuracy < 6.22815118 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 173.5 secs total energy = -926.08374932 Ry Harris-Foulkes estimate = -926.53281197 Ry estimated scf accuracy < 7.65738733 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 192.2 secs total energy = -926.01046675 Ry Harris-Foulkes estimate = -926.11223472 Ry estimated scf accuracy < 6.37515795 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 208.0 secs total energy = -925.54448672 Ry Harris-Foulkes estimate = -926.02740520 Ry estimated scf accuracy < 6.24517264 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 224.8 secs total energy = -925.45598473 Ry Harris-Foulkes estimate = -925.60948310 Ry estimated scf accuracy < 2.76443758 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 240.8 secs total energy = -925.68226122 Ry Harris-Foulkes estimate = -925.72297322 Ry estimated scf accuracy < 9.37932032 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 256.4 secs total energy = -925.37675115 Ry Harris-Foulkes estimate = -925.68788602 Ry estimated scf accuracy < 8.72855725 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 271.9 secs total energy = -925.47686766 Ry Harris-Foulkes estimate = -925.62236618 Ry estimated scf accuracy < 8.63038540 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 288.0 secs total energy = -925.59214387 Ry Harris-Foulkes estimate = -925.64742586 Ry estimated scf accuracy < 4.63942720 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 304.6 secs total energy = -925.47233868 Ry Harris-Foulkes estimate = -925.60217126 Ry estimated scf accuracy < 4.02499231 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 319.9 secs total energy = -925.51171104 Ry Harris-Foulkes estimate = -925.54140364 Ry estimated scf accuracy < 0.59973560 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.2 total cpu time spent up to now is 335.6 secs total energy = -925.51497660 Ry Harris-Foulkes estimate = -925.56624699 Ry estimated scf accuracy < 2.11142252 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 351.2 secs total energy = -925.52535690 Ry Harris-Foulkes estimate = -925.55108859 Ry estimated scf accuracy < 1.63056419 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 367.3 secs total energy = -925.53361816 Ry Harris-Foulkes estimate = -925.54223339 Ry estimated scf accuracy < 1.85726624 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 384.6 secs total energy = -925.53477602 Ry Harris-Foulkes estimate = -925.53779435 Ry estimated scf accuracy < 0.36051614 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 400.2 secs total energy = -925.53597395 Ry Harris-Foulkes estimate = -925.53762029 Ry estimated scf accuracy < 0.13590347 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 416.5 secs total energy = -925.52663222 Ry Harris-Foulkes estimate = -925.54319939 Ry estimated scf accuracy < 2.17090196 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 432.7 secs total energy = -925.53544834 Ry Harris-Foulkes estimate = -925.53708801 Ry estimated scf accuracy < 0.11528873 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 452.1 secs total energy = -925.53405205 Ry Harris-Foulkes estimate = -925.53840746 Ry estimated scf accuracy < 0.07598547 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 469.1 secs total energy = -925.53560293 Ry Harris-Foulkes estimate = -925.53674838 Ry estimated scf accuracy < 0.02233672 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 484.8 secs total energy = -925.53613379 Ry Harris-Foulkes estimate = -925.53635592 Ry estimated scf accuracy < 0.00525670 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 3.9 total cpu time spent up to now is 505.9 secs total energy = -925.53593349 Ry Harris-Foulkes estimate = -925.53650967 Ry estimated scf accuracy < 0.00548594 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 1.8 total cpu time spent up to now is 522.5 secs total energy = -925.53607752 Ry Harris-Foulkes estimate = -925.53643439 Ry estimated scf accuracy < 0.00351325 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.1 total cpu time spent up to now is 537.8 secs total energy = -925.53608927 Ry Harris-Foulkes estimate = -925.53630686 Ry estimated scf accuracy < 0.00514966 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.6 total cpu time spent up to now is 554.4 secs total energy = -925.53514161 Ry Harris-Foulkes estimate = -925.53757467 Ry estimated scf accuracy < 0.15234533 Ry iteration # 32 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 570.7 secs total energy = -925.53588558 Ry Harris-Foulkes estimate = -925.53669118 Ry estimated scf accuracy < 0.01091184 Ry iteration # 33 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 587.3 secs total energy = -925.53615066 Ry Harris-Foulkes estimate = -925.53637347 Ry estimated scf accuracy < 0.01905093 Ry iteration # 34 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 602.7 secs total energy = -925.53618426 Ry Harris-Foulkes estimate = -925.53636633 Ry estimated scf accuracy < 0.01367865 Ry iteration # 35 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 618.1 secs total energy = -925.53626498 Ry Harris-Foulkes estimate = -925.53628119 Ry estimated scf accuracy < 0.00011036 Ry iteration # 36 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 1.8 total cpu time spent up to now is 634.8 secs total energy = -925.53623511 Ry Harris-Foulkes estimate = -925.53630281 Ry estimated scf accuracy < 0.00058382 Ry iteration # 37 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 3.1 total cpu time spent up to now is 655.9 secs total energy = -925.53609252 Ry Harris-Foulkes estimate = -925.53647582 Ry estimated scf accuracy < 0.01718297 Ry iteration # 38 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 2.9 total cpu time spent up to now is 674.1 secs total energy = -925.53625371 Ry Harris-Foulkes estimate = -925.53629332 Ry estimated scf accuracy < 0.00026349 Ry iteration # 39 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 2.7 total cpu time spent up to now is 692.0 secs total energy = -925.53624592 Ry Harris-Foulkes estimate = -925.53631264 Ry estimated scf accuracy < 0.00077472 Ry iteration # 40 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 2.1 total cpu time spent up to now is 710.2 secs total energy = -925.53625358 Ry Harris-Foulkes estimate = -925.53630281 Ry estimated scf accuracy < 0.00243956 Ry iteration # 41 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 729.6 secs total energy = -925.53627813 Ry Harris-Foulkes estimate = -925.53628032 Ry estimated scf accuracy < 0.00005683 Ry iteration # 42 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 746.1 secs total energy = -925.53627903 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00002182 Ry iteration # 43 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.2 total cpu time spent up to now is 761.9 secs total energy = -925.53627437 Ry Harris-Foulkes estimate = -925.53628406 Ry estimated scf accuracy < 0.00086922 Ry iteration # 44 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 777.8 secs total energy = -925.53626732 Ry Harris-Foulkes estimate = -925.53629114 Ry estimated scf accuracy < 0.00169923 Ry iteration # 45 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 794.3 secs total energy = -925.53627581 Ry Harris-Foulkes estimate = -925.53628511 Ry estimated scf accuracy < 0.00029963 Ry iteration # 46 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 811.3 secs total energy = -925.53628003 Ry Harris-Foulkes estimate = -925.53628087 Ry estimated scf accuracy < 0.00000835 Ry iteration # 47 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 827.3 secs total energy = -925.53627959 Ry Harris-Foulkes estimate = -925.53628153 Ry estimated scf accuracy < 0.00008851 Ry iteration # 48 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 842.3 secs total energy = -925.53628056 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000108 Ry iteration # 49 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-10, avg # of iterations = 1.9 total cpu time spent up to now is 859.6 secs total energy = -925.53628060 Ry Harris-Foulkes estimate = -925.53628066 Ry estimated scf accuracy < 0.00000026 Ry iteration # 50 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.1 total cpu time spent up to now is 889.4 secs total energy = -925.53628038 Ry Harris-Foulkes estimate = -925.53628095 Ry estimated scf accuracy < 0.00002183 Ry iteration # 51 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.2 total cpu time spent up to now is 906.1 secs total energy = -925.53628060 Ry Harris-Foulkes estimate = -925.53628072 Ry estimated scf accuracy < 0.00000377 Ry iteration # 52 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.9 total cpu time spent up to now is 924.6 secs total energy = -925.53628060 Ry Harris-Foulkes estimate = -925.53628075 Ry estimated scf accuracy < 0.00000341 Ry iteration # 53 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.4 total cpu time spent up to now is 940.5 secs total energy = -925.53628063 Ry Harris-Foulkes estimate = -925.53628070 Ry estimated scf accuracy < 0.00000389 Ry iteration # 54 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.8 total cpu time spent up to now is 958.5 secs total energy = -925.53628046 Ry Harris-Foulkes estimate = -925.53628089 Ry estimated scf accuracy < 0.00004037 Ry iteration # 55 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 976.0 secs total energy = -925.53628067 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000025 Ry iteration # 56 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 1.0 total cpu time spent up to now is 994.7 secs total energy = -925.53628067 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000006 Ry iteration # 57 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 3.5 total cpu time spent up to now is 1015.2 secs total energy = -925.53628058 Ry Harris-Foulkes estimate = -925.53628079 Ry estimated scf accuracy < 0.00001325 Ry iteration # 58 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 1.4 total cpu time spent up to now is 1032.0 secs total energy = -925.53628067 Ry Harris-Foulkes estimate = -925.53628070 Ry estimated scf accuracy < 0.00000022 Ry iteration # 59 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1050.5 secs total energy = -925.53628067 Ry Harris-Foulkes estimate = -925.53628070 Ry estimated scf accuracy < 0.00000033 Ry iteration # 60 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1066.2 secs total energy = -925.53628068 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000003 Ry iteration # 61 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.2 total cpu time spent up to now is 1082.2 secs total energy = -925.53628069 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000003 Ry iteration # 62 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.1 total cpu time spent up to now is 1098.3 secs total energy = -925.53628068 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000043 Ry iteration # 63 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1114.8 secs total energy = -925.53628068 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000043 Ry iteration # 64 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1131.5 secs total energy = -925.53628068 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 0.00000129 Ry iteration # 65 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1147.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -52.0864 -52.0864 -52.0745 -52.0745 -52.0745 -52.0745 -52.0745 -52.0745 -29.7427 -29.7427 -29.7427 -29.7427 -29.7091 -29.7091 -29.6343 -29.6343 -27.7293 -27.7293 -27.7288 -27.7288 -27.7287 -27.7287 -27.7286 -27.7286 -27.5647 -27.5647 -27.5646 -27.5646 -27.5190 -27.5190 -27.5190 -27.5190 -14.7219 -14.7219 -14.4215 -14.4215 -14.4215 -14.4215 -14.4215 -14.4215 -14.2914 -14.2914 -14.2914 -14.2914 -13.2834 -13.2834 -13.2834 -13.2834 -13.2376 -13.2376 -13.1687 -13.1687 -13.1420 -13.1420 -13.1419 -13.1419 -12.9091 -12.9091 -12.9046 -12.9046 -2.5582 -2.5582 -2.5582 -2.5582 -2.5537 -2.5537 -2.1368 -2.1368 -2.1368 -2.1368 -2.1301 -2.1301 -1.8999 -1.8999 -1.5747 -1.5747 -1.5747 -1.5747 -1.5528 -1.5528 0.2729 0.2729 0.5220 0.5220 0.6339 0.6339 0.6339 0.6339 0.6476 0.6476 0.7202 0.7202 0.7203 0.7203 0.7340 0.7340 0.7340 0.7340 1.1339 1.1339 1.1339 1.1339 1.1410 1.1410 1.1727 1.1727 1.1727 1.1727 1.1985 1.1985 1.2054 1.2054 1.2054 1.2054 1.2087 1.2087 1.5720 1.5720 1.5720 1.5720 1.6598 1.6598 1.6875 1.6875 1.6875 1.6875 1.7021 1.7021 1.7964 1.7964 1.7964 1.7964 1.9903 1.9903 2.0249 2.0249 2.0249 2.0249 2.1488 2.1488 2.1876 2.1876 2.1876 2.1876 5.5848 5.5848 5.5848 5.5848 5.7324 5.7324 5.8409 5.8409 5.8409 5.8409 6.1799 6.1799 6.1799 6.1799 6.2041 6.2041 7.1904 7.1904 7.8772 7.8773 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 0.9999 0.9999 0.9982 0.9982 0.9981 0.9981 0.0566 0.0566 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 ( 11212 PWs) bands (ev): -52.0853 -52.0853 -52.0758 -52.0758 -52.0746 -52.0746 -52.0746 -52.0746 -29.7423 -29.7423 -29.7325 -29.7325 -29.7078 -29.7078 -29.6439 -29.6439 -27.7305 -27.7305 -27.7287 -27.7287 -27.7059 -27.7059 -27.7022 -27.7022 -27.5844 -27.5844 -27.5664 -27.5664 -27.5483 -27.5483 -27.5241 -27.5241 -14.6466 -14.6466 -14.3787 -14.3787 -14.3773 -14.3773 -14.3237 -14.3237 -14.1865 -14.1865 -14.1792 -14.1792 -13.4650 -13.4650 -13.3976 -13.3976 -13.3859 -13.3859 -13.2309 -13.2309 -13.2188 -13.2188 -13.1497 -13.1497 -12.9064 -12.9064 -12.9045 -12.9045 -2.5575 -2.5575 -2.3682 -2.3682 -2.3674 -2.3674 -1.9445 -1.9445 -1.9417 -1.9417 -1.8104 -1.8104 -1.6722 -1.6722 -1.5067 -1.5067 -1.3797 -1.3797 -1.3639 -1.3639 -0.1529 -0.1529 -0.0858 -0.0858 -0.0721 -0.0721 0.2822 0.2822 0.2915 0.2915 0.3704 0.3704 0.6729 0.6729 0.7148 0.7148 0.7253 0.7253 0.9369 0.9369 0.9739 0.9739 0.9858 0.9858 1.0086 1.0086 1.1666 1.1666 1.1797 1.1797 1.3404 1.3404 1.4130 1.4130 1.4139 1.4139 1.6444 1.6444 1.6624 1.6624 1.6699 1.6699 1.7393 1.7393 1.7710 1.7710 1.8544 1.8544 1.8652 1.8652 1.9425 1.9425 2.0173 2.0173 2.0708 2.0708 2.1088 2.1088 2.1223 2.1223 2.1460 2.1460 2.1628 2.1628 5.7394 5.7394 5.7934 5.7934 5.9099 5.9099 5.9814 5.9814 6.0708 6.0708 6.1773 6.1773 6.3171 6.3171 6.3684 6.3684 7.1415 7.1415 7.6620 7.6621 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 0.9989 0.9989 0.9487 0.9487 0.5310 0.5310 0.2964 0.2964 0.0686 0.0686 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11228 PWs) bands (ev): -52.0833 -52.0833 -52.0776 -52.0776 -52.0748 -52.0748 -52.0748 -52.0748 -29.7419 -29.7419 -29.7205 -29.7205 -29.7049 -29.7049 -29.6569 -29.6569 -27.7319 -27.7319 -27.7287 -27.7287 -27.6643 -27.6643 -27.6534 -27.6534 -27.6250 -27.6250 -27.6027 -27.6027 -27.5649 -27.5649 -27.5271 -27.5271 -14.5998 -14.5998 -14.3648 -14.3648 -14.3639 -14.3639 -14.0003 -14.0003 -13.8954 -13.8954 -13.8175 -13.8175 -13.8066 -13.8066 -13.7902 -13.7902 -13.7872 -13.7872 -13.2470 -13.2470 -13.2273 -13.2273 -13.1505 -13.1505 -12.9070 -12.9070 -12.9017 -12.9017 -2.5582 -2.5582 -2.3013 -2.3013 -2.3008 -2.3008 -1.7114 -1.7114 -1.3209 -1.3209 -1.1738 -1.1738 -1.1505 -1.1505 -1.1235 -1.1235 -1.1229 -1.1229 -0.7598 -0.7598 -0.7426 -0.7426 -0.7372 -0.7372 -0.6096 -0.6096 -0.5201 -0.5201 -0.5018 -0.5018 -0.4149 -0.4149 0.7288 0.7288 0.7514 0.7514 0.7535 0.7535 0.7712 0.7712 0.8059 0.8059 0.8730 0.8730 0.9260 0.9260 1.0670 1.0670 1.0781 1.0781 1.1094 1.1094 1.3491 1.3491 1.3547 1.3547 1.6773 1.6773 1.7261 1.7261 1.8714 1.8714 1.9810 1.9810 1.9842 1.9842 2.0062 2.0062 2.0115 2.0115 2.0141 2.0141 2.0406 2.0406 2.1385 2.1385 2.1408 2.1408 2.1505 2.1505 2.1882 2.1882 2.1996 2.1996 5.7960 5.7960 5.8775 5.8775 5.9673 5.9673 6.0236 6.0236 6.1005 6.1005 6.6335 6.6335 6.6657 6.6657 6.7716 6.7716 6.9292 6.9292 7.2915 7.2915 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 0.9999 0.9999 0.9999 0.9999 0.9995 0.9995 0.9993 0.9993 0.9992 0.9992 0.9942 0.9942 0.1133 0.1133 0.0972 0.0972 0.0501 0.0501 0.0033 0.0033 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11212 PWs) bands (ev): -52.0853 -52.0853 -52.0758 -52.0758 -52.0746 -52.0746 -52.0746 -52.0746 -29.7423 -29.7423 -29.7325 -29.7325 -29.7078 -29.7078 -29.6439 -29.6439 -27.7305 -27.7305 -27.7287 -27.7287 -27.7059 -27.7059 -27.7022 -27.7022 -27.5844 -27.5844 -27.5664 -27.5664 -27.5482 -27.5482 -27.5241 -27.5241 -14.6466 -14.6466 -14.3787 -14.3787 -14.3773 -14.3773 -14.3237 -14.3237 -14.1865 -14.1865 -14.1792 -14.1792 -13.4650 -13.4650 -13.3976 -13.3976 -13.3859 -13.3859 -13.2309 -13.2309 -13.2188 -13.2188 -13.1497 -13.1497 -12.9064 -12.9064 -12.9045 -12.9045 -2.5575 -2.5575 -2.3682 -2.3682 -2.3674 -2.3674 -1.9445 -1.9445 -1.9417 -1.9417 -1.8104 -1.8104 -1.6722 -1.6722 -1.5067 -1.5067 -1.3797 -1.3797 -1.3639 -1.3639 -0.1529 -0.1529 -0.0858 -0.0858 -0.0721 -0.0721 0.2822 0.2822 0.2915 0.2915 0.3704 0.3704 0.6728 0.6728 0.7148 0.7148 0.7253 0.7253 0.9369 0.9369 0.9739 0.9739 0.9858 0.9858 1.0086 1.0086 1.1666 1.1666 1.1797 1.1797 1.3404 1.3404 1.4130 1.4130 1.4139 1.4139 1.6444 1.6444 1.6624 1.6624 1.6699 1.6699 1.7393 1.7393 1.7710 1.7710 1.8544 1.8544 1.8652 1.8652 1.9425 1.9425 2.0173 2.0173 2.0708 2.0708 2.1088 2.1088 2.1223 2.1223 2.1460 2.1460 2.1628 2.1628 5.7394 5.7394 5.7934 5.7934 5.9099 5.9099 5.9814 5.9814 6.0708 6.0708 6.1773 6.1773 6.3172 6.3172 6.3684 6.3684 7.1415 7.1415 7.6620 7.6620 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 0.9989 0.9989 0.9487 0.9487 0.5310 0.5310 0.2964 0.2964 0.0686 0.0686 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11234 PWs) bands (ev): -52.0848 -52.0848 -52.0763 -52.0763 -52.0747 -52.0747 -52.0747 -52.0747 -29.7386 -29.7386 -29.7339 -29.7339 -29.7055 -29.7055 -29.6478 -29.6478 -27.7243 -27.7243 -27.7239 -27.7239 -27.7032 -27.7032 -27.7009 -27.7009 -27.5822 -27.5822 -27.5762 -27.5762 -27.5431 -27.5431 -27.5393 -27.5393 -14.6026 -14.6026 -14.4290 -14.4290 -14.2658 -14.2658 -14.2602 -14.2602 -14.2292 -14.2292 -14.1459 -14.1459 -13.4656 -13.4656 -13.4283 -13.4283 -13.4096 -13.4096 -13.3493 -13.3493 -13.1974 -13.1974 -13.1955 -13.1955 -12.9054 -12.9054 -12.9037 -12.9037 -2.4532 -2.4532 -2.4507 -2.4507 -2.1768 -2.1768 -1.8446 -1.8446 -1.8411 -1.8411 -1.7394 -1.7394 -1.7079 -1.7079 -1.3907 -1.3907 -1.3793 -1.3793 -1.3410 -1.3410 -0.2018 -0.2018 -0.1328 -0.1328 -0.1232 -0.1232 0.1776 0.1776 0.1789 0.1789 0.2865 0.2865 0.2928 0.2928 0.6814 0.6814 0.7037 0.7037 0.7434 0.7434 0.8361 0.8361 1.0314 1.0314 1.1073 1.1073 1.1686 1.1686 1.1864 1.1864 1.3854 1.3854 1.4178 1.4178 1.4209 1.4209 1.5779 1.5779 1.6848 1.6848 1.7371 1.7371 1.7399 1.7399 1.7835 1.7835 1.9491 1.9491 1.9813 1.9813 1.9903 1.9903 2.0280 2.0280 2.0470 2.0470 2.0555 2.0555 2.1336 2.1336 2.1501 2.1501 2.1694 2.1694 5.8307 5.8307 5.9695 5.9695 5.9707 5.9707 6.0181 6.0181 6.0978 6.0978 6.1008 6.1008 6.3592 6.3592 6.4146 6.4146 7.1143 7.1143 7.5888 7.5888 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 0.9999 0.9999 0.9977 0.9977 0.9907 0.9907 0.9827 0.9827 0.1544 0.1543 0.0517 0.0517 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11175 PWs) bands (ev): -52.0823 -52.0823 -52.0783 -52.0783 -52.0746 -52.0746 -52.0746 -52.0746 -29.7382 -29.7382 -29.7242 -29.7242 -29.6975 -29.6975 -29.6635 -29.6635 -27.7294 -27.7294 -27.7100 -27.7100 -27.6833 -27.6833 -27.6421 -27.6421 -27.6306 -27.6306 -27.5887 -27.5887 -27.5713 -27.5713 -27.5452 -27.5452 -14.5168 -14.5168 -14.3476 -14.3476 -14.2188 -14.2188 -14.2069 -14.2069 -13.9100 -13.9100 -13.8686 -13.8686 -13.8128 -13.8128 -13.7883 -13.7883 -13.4598 -13.4598 -13.3877 -13.3877 -13.3698 -13.3698 -13.2017 -13.2017 -12.9051 -12.9051 -12.9028 -12.9028 -2.4374 -2.4374 -2.1115 -2.1115 -2.0450 -2.0450 -1.7781 -1.7781 -1.5379 -1.5379 -1.2443 -1.2443 -1.1801 -1.1801 -1.0988 -1.0988 -1.0684 -1.0684 -0.8681 -0.8681 -0.7572 -0.7572 -0.6686 -0.6686 -0.5678 -0.5678 -0.4749 -0.4749 -0.3161 -0.3161 0.0859 0.0859 0.1258 0.1258 0.3311 0.3311 0.5063 0.5063 0.5174 0.5174 0.5775 0.5775 0.7504 0.7504 0.8228 0.8228 1.1267 1.1268 1.1685 1.1685 1.3575 1.3575 1.5125 1.5125 1.6646 1.6646 1.7246 1.7246 1.7756 1.7756 1.7769 1.7769 1.8682 1.8682 1.9599 1.9599 1.9727 1.9727 2.0507 2.0507 2.0637 2.0637 2.0812 2.0812 2.1079 2.1079 2.1345 2.1345 2.1609 2.1609 2.1762 2.1762 2.2376 2.2376 5.8858 5.8858 5.9589 5.9589 5.9893 5.9893 6.0760 6.0760 6.1853 6.1853 6.5940 6.5940 6.6886 6.6886 6.7856 6.7856 6.9911 6.9911 7.2612 7.2612 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 0.9878 0.9878 0.9690 0.9690 0.8963 0.8963 0.5482 0.5481 0.1466 0.1466 0.0239 0.0239 0.0079 0.0079 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 ( 11184 PWs) bands (ev): -52.0832 -52.0832 -52.0773 -52.0773 -52.0748 -52.0748 -52.0746 -52.0746 -29.7400 -29.7400 -29.7244 -29.7244 -29.7028 -29.7028 -29.6570 -29.6570 -27.7306 -27.7306 -27.7106 -27.7106 -27.7005 -27.7005 -27.6563 -27.6563 -27.6170 -27.6170 -27.5752 -27.5752 -27.5679 -27.5679 -27.5400 -27.5400 -14.5509 -14.5509 -14.2959 -14.2959 -14.2830 -14.2830 -14.2592 -14.2592 -14.1499 -14.1499 -13.8521 -13.8521 -13.8351 -13.8351 -13.4608 -13.4608 -13.4255 -13.4255 -13.3915 -13.3914 -13.3519 -13.3519 -13.1958 -13.1958 -12.9052 -12.9052 -12.9039 -12.9039 -2.4506 -2.4506 -2.1798 -2.1798 -2.0153 -2.0153 -1.8740 -1.8740 -1.7978 -1.7978 -1.5498 -1.5498 -1.4071 -1.4071 -1.2313 -1.2313 -1.0010 -1.0010 -0.8692 -0.8691 -0.8307 -0.8307 -0.5142 -0.5142 -0.4611 -0.4611 -0.0365 -0.0365 0.1041 0.1041 0.1471 0.1471 0.2362 0.2362 0.3555 0.3555 0.4644 0.4644 0.5361 0.5361 0.6192 0.6192 0.7041 0.7041 1.0334 1.0334 1.1421 1.1421 1.2667 1.2667 1.4216 1.4216 1.5932 1.5932 1.6486 1.6486 1.6576 1.6576 1.7406 1.7406 1.7787 1.7787 1.7847 1.7847 1.8142 1.8142 1.9117 1.9117 2.0072 2.0072 2.0216 2.0216 2.0535 2.0535 2.0638 2.0638 2.1272 2.1272 2.1801 2.1801 2.2024 2.2024 2.2069 2.2069 5.8963 5.8963 5.9492 5.9492 5.9617 5.9617 6.0025 6.0025 6.1454 6.1454 6.3053 6.3053 6.6746 6.6746 6.7605 6.7605 7.0364 7.0364 7.3359 7.3360 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 0.9995 0.9995 0.9986 0.9986 0.9850 0.9850 0.9687 0.9687 0.2266 0.2266 0.0060 0.0060 0.0012 0.0012 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 ( 11228 PWs) bands (ev): -52.0833 -52.0833 -52.0776 -52.0776 -52.0748 -52.0748 -52.0748 -52.0748 -29.7419 -29.7419 -29.7205 -29.7205 -29.7049 -29.7049 -29.6569 -29.6569 -27.7319 -27.7319 -27.7287 -27.7287 -27.6643 -27.6643 -27.6534 -27.6534 -27.6250 -27.6250 -27.6027 -27.6027 -27.5649 -27.5649 -27.5271 -27.5271 -14.5998 -14.5998 -14.3648 -14.3648 -14.3639 -14.3639 -14.0003 -14.0003 -13.8954 -13.8954 -13.8175 -13.8175 -13.8065 -13.8065 -13.7902 -13.7902 -13.7872 -13.7872 -13.2471 -13.2471 -13.2273 -13.2273 -13.1505 -13.1505 -12.9070 -12.9070 -12.9017 -12.9017 -2.5582 -2.5582 -2.3013 -2.3013 -2.3008 -2.3008 -1.7114 -1.7114 -1.3209 -1.3209 -1.1738 -1.1738 -1.1505 -1.1505 -1.1235 -1.1235 -1.1229 -1.1229 -0.7598 -0.7598 -0.7426 -0.7426 -0.7372 -0.7372 -0.6096 -0.6096 -0.5201 -0.5201 -0.5018 -0.5018 -0.4149 -0.4149 0.7288 0.7288 0.7514 0.7514 0.7535 0.7535 0.7712 0.7712 0.8059 0.8059 0.8730 0.8730 0.9260 0.9260 1.0670 1.0670 1.0781 1.0781 1.1094 1.1094 1.3491 1.3491 1.3547 1.3547 1.6773 1.6773 1.7261 1.7261 1.8714 1.8714 1.9810 1.9810 1.9842 1.9842 2.0062 2.0062 2.0115 2.0115 2.0141 2.0141 2.0406 2.0406 2.1385 2.1385 2.1408 2.1408 2.1505 2.1505 2.1882 2.1882 2.1996 2.1996 5.7960 5.7960 5.8775 5.8775 5.9673 5.9673 6.0236 6.0236 6.1005 6.1005 6.6335 6.6335 6.6657 6.6657 6.7716 6.7716 6.9292 6.9292 7.2915 7.2916 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 0.9999 0.9999 0.9999 0.9999 0.9995 0.9995 0.9993 0.9993 0.9992 0.9992 0.9942 0.9942 0.1133 0.1133 0.0972 0.0972 0.0501 0.0501 0.0033 0.0033 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11175 PWs) bands (ev): -52.0823 -52.0823 -52.0783 -52.0783 -52.0746 -52.0746 -52.0746 -52.0746 -29.7382 -29.7382 -29.7242 -29.7242 -29.6975 -29.6975 -29.6635 -29.6635 -27.7294 -27.7294 -27.7100 -27.7100 -27.6833 -27.6833 -27.6421 -27.6421 -27.6306 -27.6306 -27.5887 -27.5887 -27.5713 -27.5713 -27.5452 -27.5452 -14.5168 -14.5168 -14.3476 -14.3476 -14.2188 -14.2188 -14.2069 -14.2069 -13.9100 -13.9100 -13.8686 -13.8686 -13.8128 -13.8128 -13.7883 -13.7883 -13.4598 -13.4598 -13.3877 -13.3877 -13.3699 -13.3699 -13.2017 -13.2017 -12.9051 -12.9051 -12.9028 -12.9028 -2.4374 -2.4374 -2.1115 -2.1115 -2.0450 -2.0450 -1.7781 -1.7781 -1.5379 -1.5379 -1.2443 -1.2443 -1.1801 -1.1801 -1.0987 -1.0987 -1.0684 -1.0684 -0.8681 -0.8681 -0.7572 -0.7571 -0.6686 -0.6686 -0.5678 -0.5678 -0.4749 -0.4749 -0.3161 -0.3161 0.0859 0.0859 0.1258 0.1258 0.3311 0.3311 0.5063 0.5063 0.5174 0.5174 0.5775 0.5775 0.7504 0.7504 0.8228 0.8228 1.1267 1.1267 1.1685 1.1685 1.3575 1.3575 1.5125 1.5125 1.6646 1.6646 1.7246 1.7246 1.7756 1.7756 1.7769 1.7769 1.8682 1.8682 1.9599 1.9599 1.9727 1.9727 2.0507 2.0508 2.0637 2.0637 2.0812 2.0812 2.1079 2.1079 2.1345 2.1345 2.1609 2.1609 2.1762 2.1762 2.2376 2.2376 5.8858 5.8858 5.9589 5.9589 5.9893 5.9893 6.0760 6.0760 6.1853 6.1853 6.5940 6.5940 6.6886 6.6886 6.7856 6.7856 6.9911 6.9911 7.2612 7.2612 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 0.9878 0.9878 0.9690 0.9690 0.8963 0.8963 0.5482 0.5482 0.1466 0.1466 0.0239 0.0239 0.0079 0.0079 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 ( 11174 PWs) bands (ev): -52.0801 -52.0801 -52.0801 -52.0801 -52.0748 -52.0748 -52.0748 -52.0748 -29.7311 -29.7311 -29.7311 -29.7311 -29.6802 -29.6802 -29.6802 -29.6802 -27.7188 -27.7188 -27.7188 -27.7188 -27.6403 -27.6403 -27.6403 -27.6403 -27.6326 -27.6326 -27.6326 -27.6326 -27.5599 -27.5599 -27.5599 -27.5599 -14.4648 -14.4648 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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 0.9620 0.9620 0.9620 0.9620 0.8878 0.8878 0.8878 0.8878 0.7256 0.7256 0.7256 0.7256 0.0054 0.0054 0.0054 0.0054 0.0004 0.0004 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 k = 0.2500-0.7217 0.1021 ( 11175 PWs) bands (ev): -52.0823 -52.0823 -52.0783 -52.0783 -52.0746 -52.0746 -52.0746 -52.0746 -29.7382 -29.7382 -29.7242 -29.7242 -29.6975 -29.6975 -29.6635 -29.6635 -27.7294 -27.7294 -27.7100 -27.7100 -27.6833 -27.6833 -27.6421 -27.6421 -27.6306 -27.6306 -27.5887 -27.5887 -27.5713 -27.5713 -27.5452 -27.5452 -14.5168 -14.5168 -14.3477 -14.3477 -14.2188 -14.2188 -14.2069 -14.2069 -13.9100 -13.9100 -13.8686 -13.8686 -13.8128 -13.8128 -13.7883 -13.7883 -13.4598 -13.4598 -13.3877 -13.3877 -13.3698 -13.3698 -13.2018 -13.2018 -12.9051 -12.9051 -12.9028 -12.9028 -2.4375 -2.4375 -2.1115 -2.1115 -2.0450 -2.0450 -1.7781 -1.7781 -1.5379 -1.5379 -1.2443 -1.2443 -1.1801 -1.1801 -1.0988 -1.0988 -1.0684 -1.0684 -0.8681 -0.8681 -0.7572 -0.7571 -0.6686 -0.6686 -0.5678 -0.5678 -0.4749 -0.4749 -0.3161 -0.3161 0.0859 0.0859 0.1258 0.1258 0.3311 0.3311 0.5063 0.5063 0.5174 0.5174 0.5775 0.5775 0.7504 0.7504 0.8228 0.8228 1.1267 1.1267 1.1685 1.1685 1.3575 1.3575 1.5125 1.5125 1.6646 1.6646 1.7246 1.7246 1.7756 1.7756 1.7769 1.7769 1.8682 1.8682 1.9599 1.9599 1.9727 1.9727 2.0507 2.0507 2.0637 2.0637 2.0812 2.0812 2.1079 2.1079 2.1345 2.1345 2.1609 2.1609 2.1762 2.1762 2.2376 2.2376 5.8858 5.8858 5.9589 5.9589 5.9893 5.9893 6.0760 6.0760 6.1853 6.1853 6.5940 6.5940 6.6886 6.6886 6.7856 6.7856 6.9911 6.9911 7.2612 7.2612 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 0.9878 0.9878 0.9690 0.9690 0.8963 0.8962 0.5482 0.5481 0.1466 0.1466 0.0239 0.0239 0.0079 0.0079 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 ( 11184 PWs) bands (ev): -52.0832 -52.0832 -52.0773 -52.0773 -52.0748 -52.0748 -52.0746 -52.0746 -29.7400 -29.7400 -29.7244 -29.7244 -29.7028 -29.7028 -29.6570 -29.6570 -27.7306 -27.7306 -27.7106 -27.7106 -27.7005 -27.7005 -27.6563 -27.6563 -27.6170 -27.6170 -27.5752 -27.5752 -27.5679 -27.5679 -27.5400 -27.5400 -14.5509 -14.5509 -14.2959 -14.2959 -14.2830 -14.2830 -14.2592 -14.2592 -14.1499 -14.1499 -13.8521 -13.8521 -13.8351 -13.8351 -13.4608 -13.4608 -13.4255 -13.4255 -13.3915 -13.3914 -13.3519 -13.3519 -13.1958 -13.1958 -12.9052 -12.9052 -12.9039 -12.9039 -2.4506 -2.4506 -2.1798 -2.1798 -2.0153 -2.0153 -1.8740 -1.8740 -1.7978 -1.7978 -1.5498 -1.5498 -1.4072 -1.4072 -1.2313 -1.2313 -1.0010 -1.0010 -0.8691 -0.8691 -0.8307 -0.8307 -0.5142 -0.5142 -0.4611 -0.4611 -0.0365 -0.0365 0.1041 0.1041 0.1471 0.1471 0.2362 0.2362 0.3555 0.3555 0.4644 0.4644 0.5361 0.5361 0.6192 0.6192 0.7041 0.7041 1.0334 1.0334 1.1421 1.1421 1.2667 1.2667 1.4216 1.4216 1.5932 1.5932 1.6486 1.6486 1.6576 1.6576 1.7406 1.7406 1.7787 1.7787 1.7847 1.7847 1.8142 1.8142 1.9117 1.9117 2.0072 2.0072 2.0216 2.0216 2.0535 2.0535 2.0638 2.0638 2.1272 2.1272 2.1801 2.1801 2.2024 2.2024 2.2069 2.2069 5.8963 5.8963 5.9492 5.9492 5.9617 5.9617 6.0025 6.0025 6.1454 6.1454 6.3053 6.3053 6.6746 6.6747 6.7605 6.7605 7.0364 7.0364 7.3359 7.3359 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 0.9995 0.9995 0.9986 0.9986 0.9850 0.9850 0.9687 0.9687 0.2266 0.2266 0.0060 0.0060 0.0012 0.0012 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 = 0.2500-0.7217-0.2041 ( 11132 PWs) bands (ev): -52.0802 -52.0802 -52.0802 -52.0802 -52.0745 -52.0745 -52.0745 -52.0745 -29.7365 -29.7365 -29.7239 -29.7239 -29.6882 -29.6882 -29.6740 -29.6740 -27.7300 -27.7300 -27.6842 -27.6842 -27.6834 -27.6834 -27.6605 -27.6605 -27.6066 -27.6066 -27.5922 -27.5922 -27.5910 -27.5910 -27.5552 -27.5552 -14.3886 -14.3886 -14.3714 -14.3714 -14.1931 -14.1931 -14.1904 -14.1904 -13.8597 -13.8597 -13.8484 -13.8484 -13.8428 -13.8428 -13.8241 -13.8241 -13.4583 -13.4583 -13.4036 -13.4036 -13.3923 -13.3923 -13.3529 -13.3529 -12.9041 -12.9041 -12.9039 -12.9039 -2.1434 -2.1434 -2.1419 -2.1419 -1.8990 -1.8990 -1.8780 -1.8780 -1.2994 -1.2994 -1.2980 -1.2980 -1.0675 -1.0675 -1.0610 -1.0610 -0.8674 -0.8674 -0.8401 -0.8401 -0.8360 -0.8360 -0.8154 -0.8154 -0.5541 -0.5540 -0.5453 -0.5453 -0.2801 -0.2801 -0.2789 -0.2789 0.2595 0.2595 0.3419 0.3419 0.4038 0.4038 0.4272 0.4272 0.5291 0.5291 0.5302 0.5302 0.5508 0.5508 0.5526 0.5526 1.4785 1.4785 1.4926 1.4926 1.6537 1.6537 1.6575 1.6575 1.7702 1.7702 1.7717 1.7717 1.8487 1.8487 1.8624 1.8624 2.0171 2.0171 2.0202 2.0202 2.0221 2.0221 2.0243 2.0243 2.0997 2.0997 2.1112 2.1112 2.1171 2.1171 2.1338 2.1338 2.2427 2.2427 2.2446 2.2446 5.8802 5.8802 5.9188 5.9188 5.9973 5.9973 6.0678 6.0678 6.6229 6.6229 6.6615 6.6615 6.6799 6.6799 6.6837 6.6837 7.1328 7.1328 7.2133 7.2133 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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6.1773 6.1773 6.3172 6.3172 6.3684 6.3684 7.1415 7.1415 7.6620 7.6621 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 0.9989 0.9989 0.9487 0.9487 0.5310 0.5310 0.2964 0.2964 0.0686 0.0686 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.1443 0.2041 ( 11234 PWs) bands (ev): -52.0848 -52.0848 -52.0763 -52.0763 -52.0747 -52.0747 -52.0747 -52.0747 -29.7386 -29.7386 -29.7339 -29.7339 -29.7055 -29.7055 -29.6478 -29.6478 -27.7243 -27.7243 -27.7239 -27.7239 -27.7032 -27.7032 -27.7009 -27.7009 -27.5822 -27.5822 -27.5762 -27.5762 -27.5431 -27.5431 -27.5393 -27.5393 -14.6026 -14.6026 -14.4290 -14.4290 -14.2658 -14.2658 -14.2602 -14.2602 -14.2292 -14.2292 -14.1459 -14.1459 -13.4656 -13.4656 -13.4283 -13.4283 -13.4096 -13.4096 -13.3493 -13.3493 -13.1974 -13.1974 -13.1955 -13.1955 -12.9054 -12.9054 -12.9037 -12.9037 -2.4532 -2.4532 -2.4507 -2.4507 -2.1768 -2.1768 -1.8446 -1.8446 -1.8411 -1.8411 -1.7394 -1.7394 -1.7079 -1.7079 -1.3907 -1.3907 -1.3793 -1.3793 -1.3410 -1.3410 -0.2018 -0.2018 -0.1328 -0.1328 -0.1232 -0.1232 0.1776 0.1776 0.1789 0.1789 0.2865 0.2865 0.2928 0.2928 0.6813 0.6814 0.7037 0.7037 0.7434 0.7434 0.8362 0.8362 1.0314 1.0314 1.1073 1.1073 1.1686 1.1686 1.1864 1.1864 1.3854 1.3854 1.4178 1.4178 1.4209 1.4209 1.5778 1.5778 1.6849 1.6849 1.7371 1.7371 1.7399 1.7399 1.7835 1.7835 1.9491 1.9491 1.9813 1.9813 1.9903 1.9903 2.0280 2.0280 2.0470 2.0470 2.0555 2.0555 2.1336 2.1336 2.1501 2.1501 2.1694 2.1694 5.8307 5.8307 5.9695 5.9695 5.9707 5.9707 6.0181 6.0181 6.0978 6.0978 6.1008 6.1008 6.3592 6.3592 6.4146 6.4146 7.1143 7.1143 7.5887 7.5888 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 0.9999 0.9999 0.9977 0.9977 0.9907 0.9907 0.9827 0.9827 0.1543 0.1543 0.0517 0.0517 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.1443-0.7144 ( 11175 PWs) bands (ev): -52.0823 -52.0823 -52.0783 -52.0783 -52.0746 -52.0746 -52.0746 -52.0746 -29.7382 -29.7382 -29.7242 -29.7242 -29.6975 -29.6975 -29.6635 -29.6635 -27.7294 -27.7294 -27.7100 -27.7100 -27.6833 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5.9893 5.9893 6.0760 6.0760 6.1853 6.1853 6.5940 6.5940 6.6886 6.6886 6.7855 6.7855 6.9911 6.9911 7.2612 7.2612 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 0.9878 0.9878 0.9690 0.9690 0.8963 0.8962 0.5482 0.5482 0.1466 0.1466 0.0239 0.0239 0.0079 0.0079 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 =-0.2500-0.1443-0.4082 ( 11184 PWs) bands (ev): -52.0832 -52.0832 -52.0773 -52.0773 -52.0748 -52.0748 -52.0746 -52.0746 -29.7400 -29.7400 -29.7244 -29.7244 -29.7028 -29.7028 -29.6570 -29.6570 -27.7306 -27.7306 -27.7106 -27.7106 -27.7005 -27.7005 -27.6563 -27.6563 -27.6170 -27.6170 -27.5752 -27.5752 -27.5679 -27.5679 -27.5400 -27.5400 -14.5509 -14.5509 -14.2959 -14.2959 -14.2830 -14.2830 -14.2591 -14.2591 -14.1499 -14.1499 -13.8522 -13.8521 -13.8351 -13.8351 -13.4608 -13.4608 -13.4255 -13.4255 -13.3914 -13.3914 -13.3519 -13.3519 -13.1958 -13.1958 -12.9052 -12.9052 -12.9039 -12.9039 -2.4506 -2.4506 -2.1798 -2.1798 -2.0153 -2.0153 -1.8740 -1.8740 -1.7978 -1.7978 -1.5498 -1.5498 -1.4071 -1.4071 -1.2313 -1.2313 -1.0010 -1.0010 -0.8692 -0.8691 -0.8307 -0.8307 -0.5142 -0.5142 -0.4611 -0.4611 -0.0365 -0.0365 0.1041 0.1041 0.1471 0.1471 0.2362 0.2362 0.3555 0.3555 0.4644 0.4644 0.5361 0.5361 0.6192 0.6192 0.7041 0.7041 1.0334 1.0334 1.1421 1.1421 1.2667 1.2667 1.4216 1.4216 1.5932 1.5932 1.6486 1.6486 1.6576 1.6576 1.7406 1.7406 1.7787 1.7787 1.7847 1.7847 1.8142 1.8142 1.9117 1.9117 2.0072 2.0072 2.0216 2.0216 2.0535 2.0535 2.0638 2.0638 2.1272 2.1272 2.1801 2.1801 2.2024 2.2024 2.2069 2.2069 5.8963 5.8963 5.9492 5.9492 5.9617 5.9617 6.0025 6.0025 6.1454 6.1454 6.3053 6.3053 6.6746 6.6746 6.7605 6.7605 7.0364 7.0364 7.3359 7.3359 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 0.9995 0.9995 0.9986 0.9986 0.9850 0.9850 0.9687 0.9687 0.2266 0.2266 0.0060 0.0060 0.0012 0.0012 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 = 0.5000 0.2887 0.2041 ( 11228 PWs) bands (ev): -52.0833 -52.0833 -52.0776 -52.0776 -52.0748 -52.0748 -52.0748 -52.0748 -29.7419 -29.7419 -29.7205 -29.7205 -29.7049 -29.7049 -29.6569 -29.6569 -27.7319 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2.1996 5.7960 5.7960 5.8775 5.8775 5.9672 5.9672 6.0236 6.0236 6.1005 6.1005 6.6336 6.6336 6.6658 6.6658 6.7716 6.7716 6.9292 6.9292 7.2915 7.2915 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 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-1.1801 -1.1801 -1.0988 -1.0987 -1.0684 -1.0684 -0.8681 -0.8681 -0.7572 -0.7571 -0.6686 -0.6686 -0.5678 -0.5678 -0.4749 -0.4749 -0.3161 -0.3161 0.0859 0.0859 0.1258 0.1258 0.3311 0.3311 0.5063 0.5063 0.5174 0.5174 0.5775 0.5775 0.7504 0.7504 0.8228 0.8228 1.1267 1.1267 1.1685 1.1685 1.3575 1.3575 1.5125 1.5125 1.6646 1.6646 1.7246 1.7246 1.7756 1.7756 1.7769 1.7769 1.8682 1.8682 1.9599 1.9599 1.9727 1.9727 2.0507 2.0507 2.0637 2.0637 2.0812 2.0812 2.1079 2.1079 2.1345 2.1345 2.1609 2.1609 2.1762 2.1762 2.2375 2.2376 5.8858 5.8858 5.9589 5.9589 5.9893 5.9893 6.0760 6.0760 6.1853 6.1853 6.5940 6.5940 6.6886 6.6886 6.7856 6.7856 6.9911 6.9911 7.2612 7.2612 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 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2.1815 2.1815 2.1815 2.2161 2.2161 2.2161 2.2161 5.9597 5.9597 5.9597 5.9597 6.0725 6.0725 6.0725 6.0725 6.5834 6.5834 6.5834 6.5834 6.7635 6.7635 6.7635 6.7635 6.9099 6.9099 6.9099 6.9099 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 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-52.0746 -29.7382 -29.7382 -29.7242 -29.7242 -29.6975 -29.6975 -29.6635 -29.6635 -27.7294 -27.7294 -27.7100 -27.7100 -27.6833 -27.6833 -27.6421 -27.6421 -27.6306 -27.6306 -27.5887 -27.5887 -27.5713 -27.5713 -27.5452 -27.5452 -14.5168 -14.5168 -14.3476 -14.3476 -14.2188 -14.2188 -14.2069 -14.2069 -13.9100 -13.9100 -13.8686 -13.8686 -13.8128 -13.8128 -13.7883 -13.7883 -13.4598 -13.4598 -13.3877 -13.3877 -13.3699 -13.3699 -13.2017 -13.2017 -12.9051 -12.9051 -12.9028 -12.9028 -2.4374 -2.4374 -2.1115 -2.1115 -2.0450 -2.0450 -1.7781 -1.7781 -1.5379 -1.5379 -1.2443 -1.2443 -1.1801 -1.1801 -1.0987 -1.0987 -1.0684 -1.0684 -0.8681 -0.8681 -0.7572 -0.7571 -0.6686 -0.6686 -0.5678 -0.5678 -0.4749 -0.4749 -0.3161 -0.3161 0.0859 0.0859 0.1258 0.1258 0.3311 0.3311 0.5063 0.5063 0.5174 0.5174 0.5775 0.5775 0.7504 0.7504 0.8228 0.8228 1.1267 1.1267 1.1685 1.1685 1.3575 1.3575 1.5125 1.5125 1.6646 1.6646 1.7246 1.7246 1.7756 1.7756 1.7769 1.7769 1.8682 1.8682 1.9599 1.9599 1.9727 1.9727 2.0507 2.0507 2.0637 2.0637 2.0812 2.0812 2.1079 2.1079 2.1345 2.1345 2.1609 2.1609 2.1762 2.1762 2.2376 2.2376 5.8858 5.8858 5.9589 5.9589 5.9893 5.9893 6.0760 6.0760 6.1853 6.1853 6.5940 6.5940 6.6886 6.6886 6.7855 6.7855 6.9911 6.9911 7.2612 7.2612 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 0.9878 0.9878 0.9690 0.9690 0.8963 0.8962 0.5482 0.5481 0.1466 0.1466 0.0239 0.0239 0.0079 0.0079 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 ( 11184 PWs) bands (ev): -52.0832 -52.0832 -52.0773 -52.0773 -52.0748 -52.0748 -52.0746 -52.0746 -29.7400 -29.7400 -29.7244 -29.7244 -29.7028 -29.7028 -29.6570 -29.6570 -27.7306 -27.7306 -27.7106 -27.7106 -27.7005 -27.7005 -27.6563 -27.6563 -27.6170 -27.6170 -27.5752 -27.5752 -27.5679 -27.5679 -27.5400 -27.5400 -14.5509 -14.5509 -14.2959 -14.2959 -14.2830 -14.2830 -14.2591 -14.2591 -14.1499 -14.1499 -13.8521 -13.8521 -13.8351 -13.8351 -13.4608 -13.4608 -13.4255 -13.4255 -13.3914 -13.3914 -13.3519 -13.3519 -13.1958 -13.1958 -12.9052 -12.9052 -12.9039 -12.9039 -2.4506 -2.4506 -2.1798 -2.1798 -2.0153 -2.0153 -1.8740 -1.8740 -1.7978 -1.7978 -1.5498 -1.5498 -1.4072 -1.4072 -1.2313 -1.2313 -1.0010 -1.0010 -0.8691 -0.8691 -0.8307 -0.8307 -0.5142 -0.5142 -0.4611 -0.4611 -0.0365 -0.0365 0.1041 0.1041 0.1471 0.1471 0.2362 0.2362 0.3555 0.3555 0.4644 0.4644 0.5361 0.5361 0.6192 0.6192 0.7041 0.7041 1.0334 1.0334 1.1421 1.1421 1.2667 1.2667 1.4216 1.4216 1.5932 1.5932 1.6486 1.6486 1.6576 1.6576 1.7406 1.7406 1.7787 1.7787 1.7847 1.7847 1.8142 1.8142 1.9117 1.9117 2.0072 2.0072 2.0216 2.0216 2.0535 2.0535 2.0638 2.0638 2.1272 2.1272 2.1801 2.1801 2.2024 2.2024 2.2069 2.2069 5.8963 5.8963 5.9492 5.9492 5.9617 5.9617 6.0025 6.0025 6.1454 6.1454 6.3053 6.3053 6.6746 6.6746 6.7605 6.7605 7.0364 7.0364 7.3359 7.3360 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 0.9995 0.9995 0.9986 0.9986 0.9850 0.9850 0.9687 0.9687 0.2266 0.2266 0.0060 0.0060 0.0012 0.0012 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 ( 11132 PWs) bands (ev): -52.0802 -52.0802 -52.0802 -52.0802 -52.0745 -52.0745 -52.0745 -52.0745 -29.7365 -29.7365 -29.7239 -29.7239 -29.6882 -29.6882 -29.6740 -29.6740 -27.7300 -27.7300 -27.6842 -27.6842 -27.6834 -27.6834 -27.6605 -27.6605 -27.6066 -27.6066 -27.5922 -27.5922 -27.5910 -27.5910 -27.5552 -27.5552 -14.3886 -14.3886 -14.3714 -14.3714 -14.1931 -14.1931 -14.1904 -14.1904 -13.8597 -13.8597 -13.8485 -13.8484 -13.8428 -13.8428 -13.8241 -13.8241 -13.4583 -13.4583 -13.4036 -13.4036 -13.3923 -13.3923 -13.3529 -13.3529 -12.9041 -12.9041 -12.9039 -12.9039 -2.1434 -2.1434 -2.1419 -2.1419 -1.8990 -1.8990 -1.8780 -1.8780 -1.2994 -1.2994 -1.2980 -1.2980 -1.0675 -1.0675 -1.0610 -1.0610 -0.8674 -0.8674 -0.8401 -0.8401 -0.8360 -0.8360 -0.8154 -0.8154 -0.5541 -0.5540 -0.5453 -0.5453 -0.2801 -0.2801 -0.2789 -0.2789 0.2595 0.2595 0.3419 0.3419 0.4038 0.4038 0.4272 0.4272 0.5291 0.5291 0.5302 0.5302 0.5508 0.5508 0.5526 0.5526 1.4785 1.4785 1.4926 1.4926 1.6537 1.6537 1.6575 1.6575 1.7702 1.7702 1.7717 1.7717 1.8487 1.8487 1.8624 1.8624 2.0171 2.0171 2.0202 2.0202 2.0221 2.0221 2.0243 2.0243 2.0997 2.0997 2.1112 2.1112 2.1171 2.1171 2.1338 2.1338 2.2427 2.2427 2.2446 2.2446 5.8802 5.8802 5.9188 5.9188 5.9973 5.9973 6.0678 6.0678 6.6229 6.6229 6.6615 6.6615 6.6799 6.6799 6.6837 6.6837 7.1328 7.1328 7.2133 7.2133 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 0.9990 0.9990 0.9987 0.9987 0.9985 0.9985 0.9982 0.9982 0.6883 0.6883 0.4862 0.4862 0.3815 0.3815 0.1531 0.1531 0.0001 0.0001 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 the Fermi energy is 2.1105 ev ! total energy = -925.53628068 Ry Harris-Foulkes estimate = -925.53628069 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -636.25742186 Ry hartree contribution = 365.08606878 Ry xc contribution = -176.03544791 Ry ewald contribution = -478.32639111 Ry smearing contrib. (-TS) = -0.00308858 Ry convergence has been achieved in 65 iterations Writing output data file Nb2O7.save init_run : 7.85s CPU 7.98s WALL ( 1 calls) electrons : 1126.98s CPU 1137.70s WALL ( 1 calls) Called by init_run: wfcinit : 7.50s CPU 7.59s WALL ( 1 calls) potinit : 0.05s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 941.91s CPU 950.50s WALL ( 65 calls) sum_band : 177.86s CPU 179.91s WALL ( 65 calls) v_of_rho : 0.93s CPU 0.93s WALL ( 66 calls) v_h : 0.07s CPU 0.08s WALL ( 66 calls) v_xc : 0.86s CPU 0.85s WALL ( 66 calls) newd : 5.02s CPU 5.02s WALL ( 66 calls) mix_rho : 0.78s CPU 0.81s WALL ( 65 calls) Called by c_bands: init_us_2 : 1.40s CPU 1.44s WALL ( 3144 calls) cegterg : 923.46s CPU 931.38s WALL ( 1560 calls) Called by sum_band: sum_band:bec : 11.21s CPU 11.14s WALL ( 1560 calls) addusdens : 2.91s CPU 2.93s WALL ( 65 calls) Called by *egterg: h_psi : 626.07s CPU 633.56s WALL ( 3957 calls) s_psi : 46.24s CPU 46.02s WALL ( 3957 calls) g_psi : 0.60s CPU 0.59s WALL ( 2373 calls) cdiaghg : 161.00s CPU 161.37s WALL ( 3933 calls) cegterg:over : 34.39s CPU 34.30s WALL ( 2373 calls) cegterg:upda : 16.95s CPU 16.96s WALL ( 2373 calls) cegterg:last : 11.29s CPU 11.43s WALL ( 1560 calls) cdiaghg:chol : 6.19s CPU 6.32s WALL ( 3933 calls) cdiaghg:inve : 5.16s CPU 5.10s WALL ( 3933 calls) cdiaghg:para : 11.11s CPU 11.11s WALL ( 7866 calls) Called by h_psi: h_psi:vloc : 542.30s CPU 549.64s WALL ( 3957 calls) h_psi:vnl : 82.69s CPU 82.87s WALL ( 3957 calls) add_vuspsi : 38.84s CPU 38.82s WALL ( 3957 calls) General routines calbec : 64.90s CPU 65.23s WALL ( 5517 calls) fft : 2.59s CPU 2.64s WALL ( 2030 calls) ffts : 0.27s CPU 0.29s WALL ( 524 calls) fftw : 648.40s CPU 657.56s WALL ( 2652580 calls) interpolate : 0.94s CPU 0.97s WALL ( 524 calls) Parallel routines fft_scatter : 458.41s CPU 464.83s WALL ( 2655134 calls) PWSCF : 19m 7.48s CPU 19m20.92s WALL This run was terminated on: 8:12:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=