Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:29 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 127 127 34 6093 6093 847 Max 128 128 35 6095 6095 850 Sum 9155 9155 2453 438809 438809 61109 bravais-lattice index = 14 lattice parameter (alat) = 19.0193 a.u. unit-cell volume = 4541.4718 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.019339 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.558268 celldm(5)= -0.558268 celldm(6)= 0.116535 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.116535 0.993187 0.000000 ) a(3) = ( -0.558268 -0.496593 0.664629 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.117335 0.752299 ) b(2) = ( 0.000000 1.006860 0.752299 ) b(3) = ( 0.000000 0.000000 1.504598 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Co 17.00 58.93320 Co( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5582677 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4965933 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5582677 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4965933 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3761495), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7522989), wk = 0.0277778 k( 4) = ( 0.0000000 0.3356201 0.2507663), wk = 0.0555556 k( 5) = ( 0.0000000 0.3356201 0.6269158), wk = 0.0555556 k( 6) = ( 0.0000000 0.3356201 -0.5015326), wk = 0.0555556 k( 7) = ( 0.0000000 0.3356201 -0.1253832), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0391116 0.2507663), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0391116 0.6269158), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0391116 -0.5015326), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0391116 -0.1253832), wk = 0.0555556 k( 12) = ( 0.3333333 0.2965084 0.5015326), wk = 0.0555556 k( 13) = ( 0.3333333 0.2965084 0.8776821), wk = 0.0555556 k( 14) = ( 0.3333333 0.2965084 -0.2507663), wk = 0.0555556 k( 15) = ( 0.3333333 0.2965084 0.1253832), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3747317 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3747317 0.3761495), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3747317 -0.7522989), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 438809 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.44 Mb ( 1532, 190) NL pseudopotentials 6.78 Mb ( 766, 580) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6095) G-vector shells 0.02 Mb ( 2866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.77 Mb ( 1532, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 3.36 Mb ( 580, 2, 190) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 157.77004, renormalised to 158.00000 Starting wfc are 180 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 25.3 secs per-process dynamical memory: 231.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.29E-04, avg # of iterations = 2.3 total cpu time spent up to now is 173.6 secs total energy = -1098.00626123 Ry Harris-Foulkes estimate = -1098.86517000 Ry estimated scf accuracy < 1.20744427 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 4.3 total cpu time spent up to now is 266.8 secs total energy = -1096.41467487 Ry Harris-Foulkes estimate = -1099.97038041 Ry estimated scf accuracy < 17.73719016 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 4.1 total cpu time spent up to now is 351.8 secs total energy = -1098.36748461 Ry Harris-Foulkes estimate = -1098.68059643 Ry estimated scf accuracy < 1.24496808 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 414.7 secs total energy = -1098.48701414 Ry Harris-Foulkes estimate = -1098.57824439 Ry estimated scf accuracy < 0.36929343 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.1 total cpu time spent up to now is 477.0 secs total energy = -1098.47738266 Ry Harris-Foulkes estimate = -1098.49975590 Ry estimated scf accuracy < 0.13104652 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 5.1 total cpu time spent up to now is 545.9 secs total energy = -1098.48072440 Ry Harris-Foulkes estimate = -1098.49674488 Ry estimated scf accuracy < 0.25211407 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.1 total cpu time spent up to now is 606.0 secs total energy = -1098.49133030 Ry Harris-Foulkes estimate = -1098.48511493 Ry estimated scf accuracy < 0.11459824 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-05, avg # of iterations = 1.0 total cpu time spent up to now is 665.7 secs total energy = -1098.45972803 Ry Harris-Foulkes estimate = -1098.49247147 Ry estimated scf accuracy < 0.18927066 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 727.3 secs total energy = -1098.47109180 Ry Harris-Foulkes estimate = -1098.47433855 Ry estimated scf accuracy < 0.03005667 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 8.1 total cpu time spent up to now is 802.7 secs total energy = -1098.47130408 Ry Harris-Foulkes estimate = -1098.47228131 Ry estimated scf accuracy < 0.00568634 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 7.2 total cpu time spent up to now is 883.3 secs total energy = -1098.47105386 Ry Harris-Foulkes estimate = -1098.47188270 Ry estimated scf accuracy < 0.00903601 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-06, avg # of iterations = 2.2 total cpu time spent up to now is 944.7 secs total energy = -1098.47118872 Ry Harris-Foulkes estimate = -1098.47160274 Ry estimated scf accuracy < 0.00421316 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1003.2 secs total energy = -1098.47136479 Ry Harris-Foulkes estimate = -1098.47142166 Ry estimated scf accuracy < 0.00062318 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1061.4 secs total energy = -1098.47140126 Ry Harris-Foulkes estimate = -1098.47140812 Ry estimated scf accuracy < 0.00012075 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1121.4 secs total energy = -1098.47140337 Ry Harris-Foulkes estimate = -1098.47140502 Ry estimated scf accuracy < 0.00001934 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1183.8 secs total energy = -1098.47140439 Ry Harris-Foulkes estimate = -1098.47140449 Ry estimated scf accuracy < 0.00000047 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1283.9 secs total energy = -1098.47140476 Ry Harris-Foulkes estimate = -1098.47140477 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1346.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 54701 PWs) bands (ev): -87.2043 -87.2043 -87.2038 -87.2038 -52.9036 -52.9036 -52.9034 -52.9034 -51.2029 -51.2029 -51.2028 -51.2028 -51.1377 -51.1377 -51.1376 -51.1376 -15.5279 -15.5279 -15.5228 -15.5228 -15.4514 -15.4514 -15.4227 -15.4227 -15.4007 -15.4007 -15.4006 -15.4006 -10.5506 -10.5506 -10.5002 -10.5002 -10.3892 -10.3892 -10.3608 -10.3608 -10.3601 -10.3601 -10.3391 -10.3391 -10.3129 -10.3129 -10.3125 -10.3125 -9.2292 -9.2292 -9.1767 -9.1767 -4.3236 -4.3236 -4.2964 -4.2964 -4.2958 -4.2958 -4.2824 -4.2824 -4.2597 -4.2597 -4.1567 -4.1567 -3.0421 -3.0421 -2.9776 -2.9776 -2.9680 -2.9680 -2.9584 -2.9584 -2.8958 -2.8958 -2.8723 -2.8723 -2.8662 -2.8662 -2.8143 -2.8143 -2.7420 -2.7420 -2.7336 -2.7336 -2.6999 -2.6999 -2.6591 -2.6591 -0.1004 -0.1004 -0.0899 -0.0899 0.5262 0.5262 0.6482 0.6482 0.6512 0.6512 0.6946 0.6946 0.8005 0.8005 0.8730 0.8730 0.9981 0.9981 1.0078 1.0078 1.1497 1.1497 1.2535 1.2535 1.2752 1.2752 1.3877 1.3877 1.3974 1.3974 1.4015 1.4015 1.5379 1.5379 1.7318 1.7318 1.8067 1.8067 1.9148 1.9148 2.0020 2.0020 2.1248 2.1248 2.1962 2.1962 2.2127 2.2127 2.3065 2.3065 2.4775 2.4775 2.6371 2.6371 2.6842 2.6842 2.9186 2.9186 2.9423 2.9423 3.7060 3.7060 3.8543 3.8543 3.8544 3.8544 3.8942 3.8942 4.1401 4.1401 4.1633 4.1633 4.1960 4.1960 4.2187 4.2187 4.2359 4.2359 4.2994 4.2994 7.3048 7.3048 8.6325 8.6325 8.6557 8.6557 8.7360 8.7360 8.7860 8.7860 8.9854 8.9854 9.0120 9.0120 9.0676 9.0676 9.2276 9.2276 9.2654 9.2654 9.4362 9.4362 9.4850 9.4850 9.7114 9.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9827 0.9827 0.9116 0.9116 0.4821 0.4821 0.1491 0.1491 0.0473 0.0473 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3761 ( 54916 PWs) bands (ev): -87.2045 -87.2045 -87.2045 -87.2045 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5263 -15.5263 -15.5232 -15.5232 -15.4451 -15.4451 -15.4307 -15.4307 -15.4013 -15.4013 -15.3995 -15.3995 -10.5492 -10.5492 -10.5289 -10.5289 -10.3829 -10.3829 -10.3568 -10.3568 -10.3492 -10.3492 -10.3244 -10.3244 -10.3196 -10.3196 -10.3135 -10.3135 -9.2174 -9.2174 -9.1863 -9.1863 -4.3551 -4.3551 -4.3041 -4.3041 -4.2907 -4.2907 -4.2801 -4.2801 -4.2132 -4.2132 -4.1691 -4.1691 -3.0625 -3.0625 -3.0132 -3.0132 -2.9705 -2.9705 -2.9064 -2.9064 -2.8893 -2.8893 -2.8658 -2.8658 -2.8231 -2.8231 -2.8048 -2.8048 -2.7711 -2.7711 -2.7624 -2.7624 -2.7174 -2.7174 -2.6763 -2.6763 -0.1247 -0.1247 -0.0997 -0.0997 0.6096 0.6096 0.6154 0.6154 0.6768 0.6768 0.7457 0.7457 0.8008 0.8008 0.8407 0.8407 1.0239 1.0239 1.0849 1.0849 1.1700 1.1700 1.2425 1.2425 1.3103 1.3103 1.3132 1.3132 1.4035 1.4035 1.4669 1.4669 1.5344 1.5344 1.6528 1.6528 1.8003 1.8003 1.8697 1.8697 2.0216 2.0216 2.0708 2.0708 2.1757 2.1757 2.2260 2.2260 2.3113 2.3113 2.4366 2.4366 2.6456 2.6456 2.7675 2.7675 2.8410 2.8410 2.9242 2.9242 3.7504 3.7504 3.8541 3.8541 3.8649 3.8649 3.8773 3.8773 4.1528 4.1528 4.1567 4.1567 4.1866 4.1866 4.2076 4.2076 4.2248 4.2248 4.2661 4.2661 7.8306 7.8306 8.4159 8.4159 8.6601 8.6601 8.7795 8.7795 8.8381 8.8381 8.9436 8.9436 9.0556 9.0556 9.0913 9.0913 9.1196 9.1196 9.3675 9.3675 9.3971 9.3971 9.5328 9.5328 9.5592 9.5593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9569 0.9569 0.9437 0.9437 0.6502 0.6502 0.2847 0.2847 0.1005 0.1005 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7523 ( 54852 PWs) bands (ev): -87.2045 -87.2045 -87.2043 -87.2043 -52.9036 -52.9036 -52.9036 -52.9036 -51.2030 -51.2030 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5248 -15.5248 -15.5237 -15.5237 -15.4373 -15.4373 -15.4370 -15.4370 -15.4019 -15.4019 -15.4014 -15.4014 -10.5511 -10.5511 -10.5488 -10.5488 -10.3660 -10.3660 -10.3532 -10.3532 -10.3457 -10.3457 -10.3452 -10.3452 -10.3142 -10.3142 -10.2993 -10.2993 -9.2054 -9.2054 -9.1959 -9.1959 -4.3736 -4.3736 -4.3180 -4.3180 -4.2927 -4.2927 -4.2610 -4.2610 -4.1870 -4.1870 -4.1797 -4.1797 -3.0743 -3.0743 -3.0302 -3.0302 -2.9792 -2.9792 -2.9066 -2.9066 -2.8506 -2.8506 -2.8473 -2.8473 -2.8241 -2.8241 -2.8226 -2.8226 -2.8047 -2.8047 -2.7602 -2.7602 -2.6930 -2.6930 -2.6914 -2.6914 -0.1826 -0.1826 -0.1143 -0.1143 0.6869 0.6869 0.7028 0.7028 0.7171 0.7171 0.7557 0.7557 0.7983 0.7983 0.8019 0.8019 1.0818 1.0818 1.1049 1.1049 1.1783 1.1783 1.2156 1.2156 1.3171 1.3171 1.3547 1.3547 1.4797 1.4797 1.4869 1.4869 1.5268 1.5268 1.6057 1.6057 1.7215 1.7215 1.7522 1.7522 1.9448 1.9448 1.9486 1.9486 2.2244 2.2244 2.2901 2.2901 2.3469 2.3469 2.3682 2.3682 2.6230 2.6230 2.7713 2.7713 2.8953 2.8953 2.9645 2.9645 3.7902 3.7902 3.8362 3.8362 3.8552 3.8552 3.9008 3.9008 4.1521 4.1521 4.1627 4.1627 4.1792 4.1792 4.1941 4.1941 4.2344 4.2344 4.2365 4.2365 8.4182 8.4182 8.4671 8.4671 8.5515 8.5515 8.6342 8.6342 9.0294 9.0294 9.0979 9.0979 9.1145 9.1145 9.1300 9.1300 9.2279 9.2279 9.2371 9.2371 9.2475 9.2476 9.2703 9.2704 9.2779 9.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9592 0.9592 0.9151 0.9151 0.7623 0.7623 0.5167 0.5167 0.0525 0.0525 0.0454 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3356 0.2508 ( 54873 PWs) bands (ev): -87.2045 -87.2045 -87.2043 -87.2043 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1378 -51.1378 -51.1377 -51.1377 -15.5259 -15.5259 -15.5235 -15.5235 -15.4457 -15.4457 -15.4314 -15.4314 -15.4000 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4.1956 4.1956 4.2047 4.2047 4.2183 4.2183 4.2498 4.2498 7.9476 7.9476 8.5519 8.5519 8.6134 8.6134 8.7392 8.7392 8.8621 8.8621 8.9125 8.9125 8.9839 8.9839 9.0662 9.0662 9.1525 9.1526 9.3329 9.3329 9.3938 9.3938 9.5028 9.5028 9.7150 9.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9520 0.9520 0.9186 0.9186 0.4894 0.4894 0.3300 0.3300 0.1536 0.1536 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3356 0.6269 ( 54855 PWs) bands (ev): -87.2044 -87.2044 -87.2044 -87.2044 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5243 -15.5243 -15.5243 -15.5243 -15.4410 -15.4410 -15.4354 -15.4354 -15.4009 -15.4009 -15.4002 -15.4002 -10.5542 -10.5542 -10.5437 -10.5437 -10.3692 -10.3692 -10.3664 -10.3664 -10.3435 -10.3435 -10.3292 -10.3292 -10.3126 -10.3126 -10.3045 -10.3045 -9.2028 -9.2028 -9.1997 -9.1997 -4.3507 -4.3507 -4.3329 -4.3329 -4.2834 -4.2834 -4.2697 -4.2697 -4.1979 -4.1979 -4.1790 -4.1790 -3.0577 -3.0577 -3.0369 -3.0369 -2.9448 -2.9448 -2.9191 -2.9191 -2.8755 -2.8755 -2.8553 -2.8553 -2.8389 -2.8389 -2.8070 -2.8070 -2.7789 -2.7789 -2.7593 -2.7593 -2.7183 -2.7183 -2.6924 -2.6924 -0.1630 -0.1630 -0.1247 -0.1247 0.6594 0.6594 0.6817 0.6817 0.7446 0.7446 0.7562 0.7562 0.8016 0.8016 0.8144 0.8144 1.0730 1.0730 1.0947 1.0947 1.1829 1.1829 1.2222 1.2222 1.2996 1.2996 1.3383 1.3383 1.4391 1.4391 1.4739 1.4739 1.5380 1.5380 1.5820 1.5820 1.7590 1.7590 1.8421 1.8421 1.9498 1.9498 2.0163 2.0163 2.1422 2.1422 2.2754 2.2754 2.3717 2.3717 2.3905 2.3905 2.6940 2.6940 2.7498 2.7498 2.8577 2.8577 2.9151 2.9151 3.8082 3.8082 3.8152 3.8152 3.8655 3.8655 3.8734 3.8734 4.1547 4.1547 4.1693 4.1693 4.1856 4.1856 4.2047 4.2047 4.2220 4.2220 4.2266 4.2266 8.4544 8.4544 8.4937 8.4937 8.6033 8.6033 8.6802 8.6802 8.7956 8.7956 8.8880 8.8880 9.0038 9.0038 9.1364 9.1364 9.2032 9.2032 9.2516 9.2516 9.3004 9.3004 9.4691 9.4692 9.6072 9.6078 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0391 0.2508 ( 54873 PWs) bands (ev): -87.2045 -87.2045 -87.2043 -87.2043 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1378 -51.1378 -51.1377 -51.1377 -15.5259 -15.5259 -15.5235 -15.5235 -15.4457 -15.4457 -15.4314 -15.4314 -15.4000 -15.4000 -15.3997 -15.3997 -10.5525 -10.5525 -10.5304 -10.5304 -10.3807 -10.3807 -10.3669 -10.3669 -10.3395 -10.3395 -10.3235 -10.3235 -10.3190 -10.3190 -10.3113 -10.3113 -9.2152 -9.2152 -9.1889 -9.1889 -4.3366 -4.3366 -4.3219 -4.3219 -4.2902 -4.2902 -4.2754 -4.2754 -4.2187 -4.2187 -4.1712 -4.1712 -3.0556 -3.0556 -3.0225 -3.0225 -2.9398 -2.9398 -2.9142 -2.9142 -2.8835 -2.8835 -2.8634 -2.8634 -2.8437 -2.8437 -2.8119 -2.8119 -2.7784 -2.7784 -2.7475 -2.7475 -2.7209 -2.7209 -2.6868 -2.6868 -0.1289 -0.1289 -0.1134 -0.1134 0.6119 0.6119 0.6301 0.6301 0.6951 0.6951 0.7571 0.7571 0.8064 0.8064 0.8396 0.8396 1.0319 1.0319 1.0862 1.0862 1.1739 1.1739 1.2575 1.2575 1.2976 1.2976 1.3138 1.3138 1.3965 1.3965 1.4501 1.4501 1.5430 1.5430 1.6046 1.6046 1.8460 1.8460 1.8794 1.8794 2.0154 2.0154 2.0758 2.0758 2.1345 2.1345 2.2001 2.2001 2.3544 2.3544 2.4482 2.4482 2.7110 2.7110 2.7414 2.7414 2.8439 2.8439 2.8694 2.8694 3.7609 3.7609 3.8507 3.8507 3.8600 3.8600 3.8675 3.8675 4.1544 4.1544 4.1621 4.1621 4.1956 4.1956 4.2047 4.2047 4.2183 4.2183 4.2498 4.2498 7.9476 7.9476 8.5519 8.5519 8.6134 8.6134 8.7392 8.7392 8.8621 8.8621 8.9125 8.9125 8.9839 8.9839 9.0662 9.0662 9.1526 9.1526 9.3329 9.3329 9.3939 9.3939 9.5028 9.5028 9.7151 9.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9520 0.9520 0.9186 0.9186 0.4894 0.4894 0.3300 0.3300 0.1536 0.1536 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0391 0.6269 ( 54855 PWs) bands (ev): -87.2044 -87.2044 -87.2044 -87.2044 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5243 -15.5243 -15.5243 -15.5243 -15.4410 -15.4410 -15.4354 -15.4354 -15.4009 -15.4009 -15.4002 -15.4002 -10.5542 -10.5542 -10.5437 -10.5437 -10.3692 -10.3692 -10.3664 -10.3664 -10.3435 -10.3435 -10.3292 -10.3292 -10.3126 -10.3126 -10.3045 -10.3045 -9.2028 -9.2028 -9.1997 -9.1997 -4.3507 -4.3507 -4.3329 -4.3329 -4.2834 -4.2834 -4.2697 -4.2697 -4.1979 -4.1979 -4.1790 -4.1790 -3.0577 -3.0577 -3.0369 -3.0369 -2.9448 -2.9448 -2.9191 -2.9191 -2.8755 -2.8755 -2.8553 -2.8553 -2.8389 -2.8389 -2.8070 -2.8070 -2.7789 -2.7789 -2.7593 -2.7593 -2.7183 -2.7183 -2.6924 -2.6924 -0.1630 -0.1630 -0.1247 -0.1247 0.6594 0.6594 0.6817 0.6817 0.7446 0.7446 0.7562 0.7562 0.8016 0.8016 0.8144 0.8144 1.0730 1.0730 1.0947 1.0947 1.1829 1.1829 1.2222 1.2222 1.2996 1.2996 1.3383 1.3383 1.4391 1.4391 1.4739 1.4739 1.5380 1.5380 1.5820 1.5820 1.7590 1.7590 1.8421 1.8421 1.9498 1.9498 2.0163 2.0163 2.1422 2.1422 2.2754 2.2754 2.3717 2.3717 2.3905 2.3905 2.6940 2.6940 2.7498 2.7498 2.8577 2.8577 2.9151 2.9151 3.8082 3.8082 3.8152 3.8152 3.8655 3.8655 3.8734 3.8734 4.1547 4.1547 4.1693 4.1693 4.1856 4.1856 4.2047 4.2047 4.2220 4.2220 4.2266 4.2266 8.4544 8.4544 8.4937 8.4937 8.6033 8.6033 8.6802 8.6802 8.7956 8.7956 8.8880 8.8880 9.0038 9.0038 9.1364 9.1364 9.2032 9.2032 9.2516 9.2516 9.3004 9.3004 9.4691 9.4691 9.6075 9.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9511 0.9511 0.8689 0.8689 0.6664 0.6664 0.3302 0.3302 0.1214 0.1214 0.0894 0.0894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0391-0.5015 ( 54879 PWs) bands (ev): -87.2044 -87.2044 -87.2044 -87.2044 -52.9036 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2.2164 2.2164 2.3740 2.3740 2.4073 2.4073 2.7037 2.7037 2.7682 2.7682 2.8431 2.8431 2.8756 2.8756 3.8004 3.8004 3.8223 3.8223 3.8634 3.8634 3.8715 3.8715 4.1583 4.1583 4.1652 4.1652 4.1884 4.1884 4.2017 4.2017 4.2218 4.2218 4.2322 4.2322 8.3875 8.3875 8.4817 8.4817 8.5962 8.5962 8.6722 8.6722 8.7836 8.7836 8.9141 8.9141 9.0071 9.0071 9.0553 9.0553 9.1989 9.1989 9.2629 9.2629 9.3421 9.3422 9.4677 9.4678 9.6142 9.6142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9370 0.9370 0.8998 0.8998 0.6202 0.6202 0.3799 0.3799 0.1230 0.1230 0.0610 0.0610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0391-0.1254 ( 54881 PWs) bands (ev): -87.2045 -87.2045 -87.2044 -87.2044 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5263 -15.5263 -15.5232 -15.5232 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3.8647 3.8671 3.8671 4.1544 4.1544 4.1600 4.1600 4.1964 4.1964 4.2073 4.2073 4.2196 4.2196 4.2547 4.2547 7.7980 7.7980 8.5357 8.5357 8.6364 8.6364 8.7543 8.7543 8.8261 8.8261 8.9576 8.9576 9.0449 9.0449 9.0759 9.0759 9.2023 9.2023 9.3587 9.3588 9.3932 9.3932 9.4408 9.4409 9.7168 9.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9518 0.9518 0.9291 0.9291 0.4743 0.4743 0.2891 0.2891 0.1407 0.1407 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2965 0.5015 ( 54835 PWs) bands (ev): -87.2043 -87.2043 -87.2043 -87.2043 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5244 -15.5244 -15.5242 -15.5242 -15.4418 -15.4418 -15.4342 -15.4342 -15.4013 -15.4013 -15.4003 -15.4003 -10.5563 -10.5563 -10.5429 -10.5429 -10.3666 -10.3666 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8.4894 8.6599 8.6599 8.6958 8.6958 8.7297 8.7297 8.9733 8.9733 9.0066 9.0066 9.0563 9.0563 9.2543 9.2543 9.2853 9.2853 9.3379 9.3379 9.4702 9.4702 9.5912 9.5921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9560 0.9560 0.8616 0.8616 0.6836 0.6836 0.2818 0.2818 0.1473 0.1473 0.0889 0.0889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2965 0.8777 ( 54846 PWs) bands (ev): -87.2044 -87.2044 -87.2043 -87.2043 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5244 -15.5244 -15.5241 -15.5241 -15.4384 -15.4384 -15.4364 -15.4364 -15.4014 -15.4014 -15.4014 -15.4014 -10.5521 -10.5521 -10.5477 -10.5477 -10.3639 -10.3639 -10.3613 -10.3613 -10.3463 -10.3463 -10.3392 -10.3392 -10.3105 -10.3105 -10.3025 -10.3025 -9.2018 -9.2018 -9.1999 -9.1999 -4.3601 -4.3601 -4.3376 -4.3376 -4.2798 -4.2798 -4.2656 -4.2656 -4.1894 -4.1894 -4.1798 -4.1798 -3.0610 -3.0610 -3.0411 -3.0411 -2.9587 -2.9587 -2.9227 -2.9227 -2.8719 -2.8719 -2.8479 -2.8479 -2.8284 -2.8284 -2.8104 -2.8104 -2.7855 -2.7855 -2.7663 -2.7663 -2.7019 -2.7019 -2.6896 -2.6896 -0.1661 -0.1661 -0.1293 -0.1293 0.6780 0.6780 0.7025 0.7025 0.7323 0.7323 0.7475 0.7475 0.8021 0.8021 0.8080 0.8080 1.1018 1.1018 1.1162 1.1162 1.1352 1.1352 1.2030 1.2030 1.3218 1.3218 1.3426 1.3426 1.4616 1.4616 1.4829 1.4829 1.5575 1.5575 1.5897 1.5897 1.7340 1.7340 1.7813 1.7813 1.9423 1.9423 1.9636 1.9636 2.2135 2.2135 2.2999 2.2999 2.3513 2.3513 2.3618 2.3618 2.6662 2.6662 2.7384 2.7384 2.8893 2.8893 2.9356 2.9356 3.8061 3.8061 3.8192 3.8192 3.8666 3.8666 3.8854 3.8854 4.1555 4.1555 4.1645 4.1645 4.1899 4.1899 4.2059 4.2059 4.2215 4.2215 4.2272 4.2272 8.4700 8.4700 8.4852 8.4852 8.6348 8.6348 8.6508 8.6508 8.7865 8.7865 8.9917 8.9917 9.0971 9.0971 9.1301 9.1301 9.2245 9.2245 9.2600 9.2601 9.2988 9.2988 9.4151 9.4153 9.4663 9.4665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9483 0.9483 0.9041 0.9041 0.5937 0.5937 0.3110 0.3110 0.1248 0.1248 0.0861 0.0861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2965-0.2508 ( 54860 PWs) bands (ev): -87.2044 -87.2044 -87.2043 -87.2043 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5251 -15.5251 -15.5235 -15.5235 -15.4497 -15.4497 -15.4271 -15.4271 -15.4009 -15.4009 -15.3997 -15.3997 -10.5672 -10.5672 -10.5286 -10.5286 -10.3714 -10.3714 -10.3681 -10.3681 -10.3579 -10.3579 -10.3168 -10.3168 -10.3099 -10.3099 -10.3023 -10.3023 -9.2158 -9.2158 -9.1883 -9.1883 -4.3268 -4.3268 -4.3218 -4.3218 -4.2934 -4.2934 -4.2720 -4.2720 -4.2394 -4.2394 -4.1660 -4.1660 -3.0617 -3.0617 -2.9992 -2.9992 -2.9445 -2.9445 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.7742 0.7742 0.7542 0.7542 0.2472 0.2472 0.1961 0.1961 0.1130 0.1130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2965 0.1254 ( 54918 PWs) bands (ev): -87.2046 -87.2046 -87.2044 -87.2044 -52.9037 -52.9037 -52.9036 -52.9036 -51.2030 -51.2030 -51.2029 -51.2029 -51.1378 -51.1378 -51.1377 -51.1377 -15.5254 -15.5254 -15.5232 -15.5232 -15.4523 -15.4523 -15.4240 -15.4240 -15.4007 -15.4007 -15.4004 -15.4004 -10.5711 -10.5711 -10.5229 -10.5229 -10.3712 -10.3712 -10.3691 -10.3691 -10.3634 -10.3634 -10.3177 -10.3177 -10.3043 -10.3043 -10.3021 -10.3021 -9.2200 -9.2200 -9.1847 -9.1847 -4.3154 -4.3154 -4.3123 -4.3123 -4.2967 -4.2967 -4.2784 -4.2784 -4.2563 -4.2563 -4.1629 -4.1629 -3.0594 -3.0594 -2.9804 -2.9804 -2.9524 -2.9524 -2.9198 -2.9198 -2.8927 -2.8927 -2.8780 -2.8780 -2.8643 -2.8643 -2.8416 -2.8416 -2.7614 -2.7614 -2.7362 -2.7362 -2.7118 -2.7118 -2.6645 -2.6645 -0.2074 -0.2074 -0.1366 -0.1366 0.6729 0.6729 0.7064 0.7064 0.7319 0.7319 0.7666 0.7666 0.8130 0.8130 0.8363 0.8363 1.0483 1.0483 1.1090 1.1090 1.1441 1.1441 1.2336 1.2336 1.3237 1.3237 1.3659 1.3659 1.3979 1.3979 1.4489 1.4489 1.5797 1.5797 1.6248 1.6248 1.6845 1.6845 1.8591 1.8591 1.9082 1.9082 1.9264 1.9264 2.2308 2.2308 2.2903 2.2903 2.3639 2.3639 2.4413 2.4413 2.6839 2.6839 2.7746 2.7746 2.8810 2.8810 2.9611 2.9611 3.7445 3.7445 3.8389 3.8389 3.8560 3.8560 3.8669 3.8669 4.1365 4.1365 4.1769 4.1769 4.1788 4.1788 4.2062 4.2062 4.2144 4.2144 4.2248 4.2248 8.0976 8.0976 8.4248 8.4248 8.4335 8.4335 8.8533 8.8533 8.8976 8.8976 9.1105 9.1105 9.2136 9.2136 9.2206 9.2206 9.3006 9.3006 9.4207 9.4208 9.4943 9.4944 9.5092 9.5092 9.5224 9.5225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.7916 0.7916 0.7675 0.7675 0.3055 0.3055 0.1943 0.1943 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3747 0.0000 ( 54896 PWs) bands (ev): -87.2045 -87.2045 -87.2045 -87.2045 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5256 -15.5256 -15.5235 -15.5235 -15.4414 -15.4414 -15.4340 -15.4340 -15.4017 -15.4017 -15.4000 -15.4000 -10.5489 -10.5489 -10.5406 -10.5406 -10.3771 -10.3771 -10.3549 -10.3549 -10.3470 -10.3470 -10.3326 -10.3326 -10.3138 -10.3138 -10.3092 -10.3092 -9.2114 -9.2114 -9.1911 -9.1911 -4.3652 -4.3652 -4.3105 -4.3105 -4.2905 -4.2905 -4.2733 -4.2733 -4.1954 -4.1954 -4.1770 -4.1770 -3.0687 -3.0687 -3.0227 -3.0227 -2.9759 -2.9759 -2.8958 -2.8958 -2.8791 -2.8791 -2.8562 -2.8562 -2.8240 -2.8240 -2.8136 -2.8136 -2.7845 -2.7845 -2.7541 -2.7541 -2.7155 -2.7155 -2.6849 -2.6849 -0.1507 -0.1507 -0.1064 -0.1064 0.6388 0.6388 0.6619 0.6619 0.6947 0.6947 0.7518 0.7518 0.7942 0.7942 0.8264 0.8264 1.0334 1.0334 1.1250 1.1250 1.1714 1.1714 1.2290 1.2290 1.3039 1.3039 1.3338 1.3338 1.4309 1.4309 1.4780 1.4780 1.5234 1.5234 1.6389 1.6389 1.7628 1.7628 1.8278 1.8278 1.9846 1.9846 2.0036 2.0036 2.2252 2.2252 2.2474 2.2474 2.3211 2.3211 2.4017 2.4017 2.6333 2.6333 2.7882 2.7882 2.8570 2.8570 2.9290 2.9290 3.7707 3.7707 3.8497 3.8497 3.8562 3.8562 3.8886 3.8886 4.1548 4.1548 4.1592 4.1592 4.1809 4.1809 4.1998 4.1998 4.2300 4.2300 4.2504 4.2504 8.1203 8.1203 8.3786 8.3786 8.6360 8.6360 8.8331 8.8331 8.9088 8.9088 8.9148 8.9148 8.9408 8.9408 9.1160 9.1161 9.1310 9.1311 9.3457 9.3457 9.3846 9.3847 9.3970 9.3970 9.4952 9.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9506 0.9506 0.9332 0.9332 0.7383 0.7383 0.4138 0.4138 0.0711 0.0711 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3747 0.3761 ( 54904 PWs) bands (ev): -87.2045 -87.2045 -87.2044 -87.2044 -52.9036 -52.9036 -52.9036 -52.9036 -51.2030 -51.2030 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5246 -15.5246 -15.5240 -15.5240 -15.4429 -15.4429 -15.4351 -15.4351 -15.4000 -15.4000 -15.3996 -15.3996 -10.5576 -10.5576 -10.5407 -10.5407 -10.3778 -10.3778 -10.3621 -10.3621 -10.3456 -10.3456 -10.3181 -10.3181 -10.3124 -10.3124 -10.3085 -10.3085 -9.2023 -9.2023 -9.2010 -9.2010 -4.3485 -4.3485 -4.3117 -4.3117 -4.2949 -4.2949 -4.2757 -4.2757 -4.2034 -4.2034 -4.1813 -4.1813 -3.0590 -3.0590 -3.0315 -3.0315 -2.9319 -2.9319 -2.9075 -2.9075 -2.8879 -2.8879 -2.8546 -2.8546 -2.8305 -2.8305 -2.8064 -2.8064 -2.8015 -2.8015 -2.7467 -2.7467 -2.7233 -2.7233 -2.7031 -2.7031 -0.1732 -0.1732 -0.1172 -0.1172 0.6656 0.6656 0.6770 0.6770 0.7369 0.7369 0.7653 0.7653 0.7977 0.7977 0.8238 0.8238 1.0510 1.0510 1.1075 1.1075 1.2092 1.2092 1.2381 1.2381 1.2954 1.2954 1.3248 1.3248 1.4020 1.4020 1.4710 1.4710 1.5256 1.5256 1.5760 1.5760 1.7757 1.7757 1.8934 1.8934 1.9516 1.9516 2.0292 2.0292 2.1126 2.1126 2.2333 2.2333 2.3692 2.3692 2.4209 2.4209 2.7159 2.7159 2.7603 2.7603 2.8578 2.8578 2.9102 2.9102 3.8033 3.8033 3.8192 3.8192 3.8608 3.8608 3.8635 3.8635 4.1425 4.1425 4.1684 4.1684 4.1809 4.1809 4.2076 4.2076 4.2148 4.2148 4.2358 4.2358 8.3623 8.3623 8.4782 8.4782 8.6053 8.6053 8.7114 8.7114 8.7249 8.7249 9.0046 9.0046 9.0904 9.0904 9.1025 9.1025 9.2905 9.2905 9.3109 9.3109 9.3640 9.3640 9.4764 9.4764 9.6415 9.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.8759 0.8759 0.7392 0.7392 0.2836 0.2836 0.1900 0.1900 0.0476 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3747-0.7523 ( 54892 PWs) bands (ev): -87.2045 -87.2045 -87.2044 -87.2044 -52.9036 -52.9036 -52.9036 -52.9036 -51.2029 -51.2029 -51.2029 -51.2029 -51.1377 -51.1377 -51.1377 -51.1377 -15.5245 -15.5245 -15.5236 -15.5236 -15.4502 -15.4502 -15.4271 -15.4271 -15.4009 -15.4009 -15.3997 -15.3997 -10.5726 -10.5726 -10.5324 -10.5324 -10.3707 -10.3707 -10.3654 -10.3654 -10.3611 -10.3611 -10.3120 -10.3120 -10.3079 -10.3079 -10.2993 -10.2993 -9.2132 -9.2132 -9.1906 -9.1906 -4.3319 -4.3319 -4.3166 -4.3166 -4.2943 -4.2943 -4.2705 -4.2705 -4.2411 -4.2411 -4.1674 -4.1674 -3.0638 -3.0638 -2.9981 -2.9981 -2.9425 -2.9425 -2.9122 -2.9122 -2.8891 -2.8891 -2.8789 -2.8789 -2.8577 -2.8577 -2.8194 -2.8194 -2.7761 -2.7761 -2.7367 -2.7367 -2.7335 -2.7335 -2.6699 -2.6699 -0.2170 -0.2170 -0.1419 -0.1419 0.7098 0.7098 0.7284 0.7284 0.7574 0.7574 0.7830 0.7830 0.7971 0.7971 0.8177 0.8177 1.0716 1.0716 1.1103 1.1103 1.1797 1.1797 1.2262 1.2262 1.2968 1.2968 1.3654 1.3654 1.4212 1.4212 1.4730 1.4730 1.5564 1.5564 1.6081 1.6081 1.6558 1.6558 1.8556 1.8556 1.8980 1.8980 1.9107 1.9107 2.1846 2.1846 2.3067 2.3067 2.3606 2.3606 2.4188 2.4188 2.7101 2.7101 2.7518 2.7518 2.9193 2.9193 2.9603 2.9603 3.7775 3.7775 3.8369 3.8369 3.8412 3.8412 3.8671 3.8671 4.1201 4.1201 4.1669 4.1669 4.1873 4.1873 4.2011 4.2011 4.2188 4.2188 4.2228 4.2228 8.3163 8.3163 8.4662 8.4662 8.6438 8.6438 8.8998 8.8998 8.9348 8.9348 8.9609 8.9609 9.0158 9.0158 9.1330 9.1330 9.1692 9.1692 9.3439 9.3439 9.3631 9.3631 9.4682 9.4682 9.5872 9.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.8877 0.8877 0.6384 0.6384 0.3902 0.3902 0.1487 0.1487 0.1152 0.1152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1950 ev ! total energy = -1098.47140477 Ry Harris-Foulkes estimate = -1098.47140477 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -724.37287986 Ry hartree contribution = 412.36021057 Ry xc contribution = -183.01429660 Ry ewald contribution = -603.43973813 Ry smearing contrib. (-TS) = -0.00470075 Ry convergence has been achieved in 18 iterations Writing output data file Cs3CoBr5.save init_run : 22.53s CPU 22.80s WALL ( 1 calls) electrons : 1303.25s CPU 1321.77s WALL ( 1 calls) Called by init_run: wfcinit : 21.39s CPU 21.51s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 1099.39s CPU 1117.07s WALL ( 19 calls) sum_band : 192.29s CPU 193.04s WALL ( 19 calls) v_of_rho : 0.59s CPU 0.60s WALL ( 19 calls) v_h : 0.05s CPU 0.05s WALL ( 19 calls) v_xc : 0.54s CPU 0.55s WALL ( 19 calls) newd : 10.90s CPU 10.93s WALL ( 19 calls) mix_rho : 0.45s CPU 0.44s WALL ( 19 calls) Called by c_bands: init_us_2 : 3.54s CPU 3.52s WALL ( 702 calls) cegterg : 1037.37s CPU 1054.35s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.83s WALL ( 342 calls) addusdens : 0.40s CPU 0.40s WALL ( 19 calls) Called by *egterg: h_psi : 811.11s CPU 814.56s WALL ( 1411 calls) s_psi : 35.87s CPU 35.89s WALL ( 1411 calls) g_psi : 1.24s CPU 1.24s WALL ( 1051 calls) cdiaghg : 91.82s CPU 92.06s WALL ( 1375 calls) cegterg:over : 40.00s CPU 40.01s WALL ( 1051 calls) cegterg:upda : 36.55s CPU 36.57s WALL ( 1051 calls) cegterg:last : 15.74s CPU 15.70s WALL ( 342 calls) cdiaghg:chol : 4.12s CPU 4.06s WALL ( 1375 calls) cdiaghg:inve : 3.16s CPU 3.23s WALL ( 1375 calls) cdiaghg:para : 6.91s CPU 7.03s WALL ( 2750 calls) Called by h_psi: h_psi:vloc : 703.36s CPU 706.30s WALL ( 1411 calls) h_psi:vnl : 104.50s CPU 104.98s WALL ( 1411 calls) add_vuspsi : 53.54s CPU 54.14s WALL ( 1411 calls) General routines calbec : 72.54s CPU 72.40s WALL ( 1753 calls) fft : 0.94s CPU 0.94s WALL ( 363 calls) fftw : 832.31s CPU 836.18s WALL ( 729736 calls) Parallel routines fft_scatter : 462.35s CPU 464.80s WALL ( 730099 calls) PWSCF : 22m43.86s CPU 23m10.49s WALL This run was terminated on: 4:44:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=