Program PWSCF v.5.4.0 starts on 21Mar2017 at 15: 6:54 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 106 30 8 11777 1735 273 Max 107 31 9 11781 1782 283 Sum 7663 2163 631 848025 126807 20129 bravais-lattice index = 14 lattice parameter (alat) = 17.0064 a.u. unit-cell volume = 3109.1896 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 639.0000 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)= 17.006405 celldm(2)= 1.000000 celldm(3)= 1.315959 celldm(4)= 0.371810 celldm(5)= 0.371810 celldm(6)= 0.853700 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.853700 0.520765 0.000000 ) a(3) = ( 0.489286 0.137456 1.213858 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.639320 -0.217448 ) b(2) = ( 0.000000 1.920253 -0.217448 ) b(3) = ( 0.000000 0.000000 0.823819 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cd 12.00 112.41100 Cd( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2746065), wk = 0.0266667 k( 3) = ( 0.0000000 0.3840505 -0.0434896), wk = 0.0266667 k( 4) = ( 0.0000000 0.3840505 0.2311169), wk = 0.0266667 k( 5) = ( 0.0000000 0.3840505 -0.3180960), wk = 0.0266667 k( 6) = ( 0.0000000 0.7681011 -0.0869792), wk = 0.0266667 k( 7) = ( 0.0000000 0.7681011 0.1876273), wk = 0.0266667 k( 8) = ( 0.0000000 0.7681011 -0.3615856), wk = 0.0266667 k( 9) = ( 0.2000000 -0.3278640 -0.0434896), wk = 0.0266667 k( 10) = ( 0.2000000 -0.3278640 0.2311169), wk = 0.0266667 k( 11) = ( 0.2000000 -0.3278640 -0.3180960), wk = 0.0266667 k( 12) = ( 0.2000000 0.0561865 -0.0869792), wk = 0.0266667 k( 13) = ( 0.2000000 0.0561865 0.1876273), wk = 0.0266667 k( 14) = ( 0.2000000 0.0561865 -0.3615856), wk = 0.0266667 k( 15) = ( 0.2000000 0.4402371 -0.1304688), wk = 0.0266667 k( 16) = ( 0.2000000 0.4402371 0.1441377), wk = 0.0266667 k( 17) = ( 0.2000000 0.4402371 -0.4050752), wk = 0.0266667 k( 18) = ( 0.2000000 -1.0959651 0.0434896), wk = 0.0266667 k( 19) = ( 0.2000000 -1.0959651 0.3180960), wk = 0.0266667 k( 20) = ( 0.2000000 -1.0959651 -0.2311169), wk = 0.0266667 k( 21) = ( 0.2000000 -0.7119145 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.7119145 0.2746065), wk = 0.0266667 k( 23) = ( 0.2000000 -0.7119145 -0.2746065), wk = 0.0266667 k( 24) = ( 0.4000000 -0.6557280 -0.0869792), wk = 0.0266667 k( 25) = ( 0.4000000 -0.6557280 0.1876273), wk = 0.0266667 k( 26) = ( 0.4000000 -0.6557280 -0.3615856), wk = 0.0266667 k( 27) = ( 0.4000000 -0.2716775 -0.1304688), wk = 0.0266667 k( 28) = ( 0.4000000 -0.2716775 0.1441377), wk = 0.0266667 k( 29) = ( 0.4000000 -0.2716775 -0.4050752), wk = 0.0266667 k( 30) = ( 0.4000000 0.1123730 -0.1739584), wk = 0.0266667 k( 31) = ( 0.4000000 0.1123730 0.1006481), wk = 0.0266667 k( 32) = ( 0.4000000 0.1123730 -0.4485648), wk = 0.0266667 k( 33) = ( 0.4000000 -1.4238291 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -1.4238291 0.2746065), wk = 0.0266667 k( 35) = ( 0.4000000 -1.4238291 -0.2746065), wk = 0.0266667 k( 36) = ( 0.4000000 -1.0397786 -0.0434896), wk = 0.0266667 k( 37) = ( 0.4000000 -1.0397786 0.2311169), wk = 0.0266667 k( 38) = ( 0.4000000 -1.0397786 -0.3180960), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 848025 G-vectors FFT dimensions: ( 144, 144, 192) Smooth grid: 126807 G-vectors FFT dimensions: ( 75, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 450, 184) NL pseudopotentials 1.87 Mb ( 225, 544) Each V/rho on FFT grid 0.95 Mb ( 62208) Each G-vector array 0.09 Mb ( 11780) G-vector shells 0.09 Mb ( 11693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.05 Mb ( 450, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 3.05 Mb ( 544, 2, 184) Arrays for rho mixing 7.59 Mb ( 62208, 8) Initial potential from superposition of free atoms starting charge 153.96537, renormalised to 154.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 29.4 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 4.2 total cpu time spent up to now is 172.3 secs total energy = -1187.36884170 Ry Harris-Foulkes estimate = -1187.73662436 Ry estimated scf accuracy < 0.48571568 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 4.8 total cpu time spent up to now is 278.7 secs total energy = -1187.23373441 Ry Harris-Foulkes estimate = -1187.81818711 Ry estimated scf accuracy < 1.83633405 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 5.1 negative rho (up, down): 3.555E-05 0.000E+00 total cpu time spent up to now is 394.6 secs total energy = -1156.02157480 Ry Harris-Foulkes estimate = -1202.92640956 Ry estimated scf accuracy < 47548.06447007 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 10.7 total cpu time spent up to now is 496.2 secs total energy = -1186.18455164 Ry Harris-Foulkes estimate = -1187.65649887 Ry estimated scf accuracy < 280.28622919 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 4.0 total cpu time spent up to now is 576.0 secs total energy = -1187.53250196 Ry Harris-Foulkes estimate = -1187.53587406 Ry estimated scf accuracy < 0.63691212 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.5 total cpu time spent up to now is 637.6 secs total energy = -1187.58034228 Ry Harris-Foulkes estimate = -1187.59069189 Ry estimated scf accuracy < 0.18410240 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.2 total cpu time spent up to now is 697.4 secs total energy = -1187.58799380 Ry Harris-Foulkes estimate = -1187.59581712 Ry estimated scf accuracy < 0.20786437 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 758.0 secs total energy = -1187.58059640 Ry Harris-Foulkes estimate = -1187.60929168 Ry estimated scf accuracy < 1.41654674 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 817.7 secs total energy = -1187.59429328 Ry Harris-Foulkes estimate = -1187.59532409 Ry estimated scf accuracy < 0.10962467 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 2.0 total cpu time spent up to now is 876.9 secs total energy = -1187.59315886 Ry Harris-Foulkes estimate = -1187.59704182 Ry estimated scf accuracy < 0.26718761 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 2.0 total cpu time spent up to now is 935.5 secs total energy = -1187.59490065 Ry Harris-Foulkes estimate = -1187.59511226 Ry estimated scf accuracy < 0.09454161 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 991.2 secs total energy = -1187.55137829 Ry Harris-Foulkes estimate = -1187.59503141 Ry estimated scf accuracy < 0.08329897 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 5.3 negative rho (up, down): 1.175E-04 0.000E+00 total cpu time spent up to now is 1097.6 secs total energy = -1157.25518608 Ry Harris-Foulkes estimate = -1211.89005671 Ry estimated scf accuracy < 50316.41543208 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.41E-05, avg # of iterations = 12.5 total cpu time spent up to now is 1229.4 secs total energy = -1187.46966925 Ry Harris-Foulkes estimate = -1187.22641100 Ry estimated scf accuracy < 1.33303197 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1299.7 secs total energy = -1187.58145739 Ry Harris-Foulkes estimate = -1187.49661042 Ry estimated scf accuracy < 0.18135702 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1359.1 secs total energy = -1187.59275782 Ry Harris-Foulkes estimate = -1187.58458678 Ry estimated scf accuracy < 0.13624270 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1417.9 secs total energy = -1187.59462718 Ry Harris-Foulkes estimate = -1187.59378998 Ry estimated scf accuracy < 0.06018120 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1474.5 secs total energy = -1187.59472933 Ry Harris-Foulkes estimate = -1187.59469168 Ry estimated scf accuracy < 0.05936334 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1531.1 secs total energy = -1187.59474956 Ry Harris-Foulkes estimate = -1187.59476192 Ry estimated scf accuracy < 0.05844538 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1587.2 secs total energy = -1187.59472014 Ry Harris-Foulkes estimate = -1187.59479408 Ry estimated scf accuracy < 0.06033985 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1643.4 secs total energy = -1187.59469920 Ry Harris-Foulkes estimate = -1187.59475772 Ry estimated scf accuracy < 0.05644110 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1699.4 secs total energy = -1187.59145519 Ry Harris-Foulkes estimate = -1187.59470825 Ry estimated scf accuracy < 0.05120496 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1760.9 secs total energy = -1187.59040223 Ry Harris-Foulkes estimate = -1187.59812705 Ry estimated scf accuracy < 0.29710216 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1821.1 secs total energy = -1187.59411170 Ry Harris-Foulkes estimate = -1187.59419684 Ry estimated scf accuracy < 0.00084719 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 7.2 total cpu time spent up to now is 1896.1 secs total energy = -1187.59415460 Ry Harris-Foulkes estimate = -1187.59419626 Ry estimated scf accuracy < 0.00026263 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.9 total cpu time spent up to now is 1962.5 secs total energy = -1187.59406866 Ry Harris-Foulkes estimate = -1187.59426172 Ry estimated scf accuracy < 0.00758432 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2034.0 secs total energy = -1187.59399076 Ry Harris-Foulkes estimate = -1187.59433057 Ry estimated scf accuracy < 0.01383994 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2107.6 secs total energy = -1187.59397822 Ry Harris-Foulkes estimate = -1187.59438392 Ry estimated scf accuracy < 0.01462236 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2176.0 secs total energy = -1187.59413893 Ry Harris-Foulkes estimate = -1187.59420124 Ry estimated scf accuracy < 0.00158575 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2245.9 secs total energy = -1187.59394409 Ry Harris-Foulkes estimate = -1187.59439389 Ry estimated scf accuracy < 0.02067549 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2315.7 secs total energy = -1187.59413536 Ry Harris-Foulkes estimate = -1187.59421087 Ry estimated scf accuracy < 0.00196685 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.1 total cpu time spent up to now is 2378.0 secs total energy = -1187.59415219 Ry Harris-Foulkes estimate = -1187.59419706 Ry estimated scf accuracy < 0.00084187 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2438.6 secs total energy = -1187.59417121 Ry Harris-Foulkes estimate = -1187.59417701 Ry estimated scf accuracy < 0.00013659 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2498.0 secs total energy = -1187.59417195 Ry Harris-Foulkes estimate = -1187.59417764 Ry estimated scf accuracy < 0.00017654 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2587.8 secs total energy = -1187.59417326 Ry Harris-Foulkes estimate = -1187.59417632 Ry estimated scf accuracy < 0.00002516 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2692.4 secs total energy = -1187.59417004 Ry Harris-Foulkes estimate = -1187.59418012 Ry estimated scf accuracy < 0.00038221 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2755.5 secs total energy = -1187.59417247 Ry Harris-Foulkes estimate = -1187.59417783 Ry estimated scf accuracy < 0.00022218 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2816.5 secs total energy = -1187.59417403 Ry Harris-Foulkes estimate = -1187.59417564 Ry estimated scf accuracy < 0.00002980 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2878.9 secs total energy = -1187.59417044 Ry Harris-Foulkes estimate = -1187.59418017 Ry estimated scf accuracy < 0.00039999 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2942.9 secs total energy = -1187.59417330 Ry Harris-Foulkes estimate = -1187.59417696 Ry estimated scf accuracy < 0.00016680 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3003.4 secs total energy = -1187.59417470 Ry Harris-Foulkes estimate = -1187.59417567 Ry estimated scf accuracy < 0.00002976 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3061.9 secs total energy = -1187.59417474 Ry Harris-Foulkes estimate = -1187.59417541 Ry estimated scf accuracy < 0.00000661 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3124.2 secs total energy = -1187.59417328 Ry Harris-Foulkes estimate = -1187.59417679 Ry estimated scf accuracy < 0.00011377 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3194.3 secs total energy = -1187.59416996 Ry Harris-Foulkes estimate = -1187.59418057 Ry estimated scf accuracy < 0.00045957 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3263.4 secs total energy = -1187.59417515 Ry Harris-Foulkes estimate = -1187.59417523 Ry estimated scf accuracy < 0.00000044 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3330.4 secs total energy = -1187.59417505 Ry Harris-Foulkes estimate = -1187.59417532 Ry estimated scf accuracy < 0.00000883 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3400.7 secs total energy = -1187.59417482 Ry Harris-Foulkes estimate = -1187.59417555 Ry estimated scf accuracy < 0.00002898 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3472.1 secs total energy = -1187.59417502 Ry Harris-Foulkes estimate = -1187.59417540 Ry estimated scf accuracy < 0.00001002 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3541.4 secs total energy = -1187.59417509 Ry Harris-Foulkes estimate = -1187.59417531 Ry estimated scf accuracy < 0.00000873 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3610.0 secs total energy = -1187.59417499 Ry Harris-Foulkes estimate = -1187.59417541 Ry estimated scf accuracy < 0.00001805 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3677.4 secs total energy = -1187.59417515 Ry Harris-Foulkes estimate = -1187.59417525 Ry estimated scf accuracy < 0.00000243 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3739.2 secs total energy = -1187.59417517 Ry Harris-Foulkes estimate = -1187.59417525 Ry estimated scf accuracy < 0.00000076 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3799.7 secs total energy = -1187.59417519 Ry Harris-Foulkes estimate = -1187.59417522 Ry estimated scf accuracy < 0.00000110 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3860.1 secs total energy = -1187.59417517 Ry Harris-Foulkes estimate = -1187.59417523 Ry estimated scf accuracy < 0.00000197 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3921.9 secs total energy = -1187.59417518 Ry Harris-Foulkes estimate = -1187.59417523 Ry estimated scf accuracy < 0.00000083 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3982.7 secs total energy = -1187.59417519 Ry Harris-Foulkes estimate = -1187.59417523 Ry estimated scf accuracy < 0.00000128 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4042.9 secs total energy = -1187.59417519 Ry Harris-Foulkes estimate = -1187.59417522 Ry estimated scf accuracy < 0.00000124 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4102.1 secs total energy = -1187.59417520 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000025 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.7 total cpu time spent up to now is 4167.6 secs total energy = -1187.59417512 Ry Harris-Foulkes estimate = -1187.59417530 Ry estimated scf accuracy < 0.00000802 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.8 total cpu time spent up to now is 4233.6 secs total energy = -1187.59417518 Ry Harris-Foulkes estimate = -1187.59417523 Ry estimated scf accuracy < 0.00000177 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4294.7 secs total energy = -1187.59417520 Ry Harris-Foulkes estimate = -1187.59417522 Ry estimated scf accuracy < 0.00000062 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4354.0 secs total energy = -1187.59417520 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000009 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 2.1 total cpu time spent up to now is 4415.9 secs total energy = -1187.59417519 Ry Harris-Foulkes estimate = -1187.59417522 Ry estimated scf accuracy < 0.00000091 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4486.3 secs total energy = -1187.59417515 Ry Harris-Foulkes estimate = -1187.59417527 Ry estimated scf accuracy < 0.00000562 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4554.4 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000001 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 4621.0 secs total energy = -1187.59417520 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000024 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 4691.4 secs total energy = -1187.59417520 Ry Harris-Foulkes estimate = -1187.59417522 Ry estimated scf accuracy < 0.00000075 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 4761.9 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000011 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 4829.2 secs total energy = -1187.59417520 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000037 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 2.9 total cpu time spent up to now is 4895.5 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000007 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 2.0 total cpu time spent up to now is 4956.0 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000003 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 2.0 total cpu time spent up to now is 5015.9 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000001 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 2.0 total cpu time spent up to now is 5075.2 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000002 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 2.0 total cpu time spent up to now is 5135.4 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000005 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 2.0 total cpu time spent up to now is 5197.2 secs total energy = -1187.59417521 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 0.00000004 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 2.0 total cpu time spent up to now is 5257.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15819 PWs) bands (ev): -4.7839 -4.7839 -4.7530 -4.7530 -4.7425 -4.7425 -4.7305 -4.7305 -4.5515 -4.5515 -4.5306 -4.5306 -4.5269 -4.5269 -4.5243 -4.5243 -2.7547 -2.7547 -2.6781 -2.6781 -2.6759 -2.6759 -2.6307 -2.6307 -2.5629 -2.5629 -2.5294 -2.5294 -2.5282 -2.5282 -2.4765 -2.4765 -2.4387 -2.4387 -2.4070 -2.4070 -2.3690 -2.3690 -2.3389 -2.3389 -2.3217 -2.3217 -2.0895 -2.0895 -1.9780 -1.9780 -1.8216 -1.8216 -1.7423 -1.7423 -1.4112 -1.4112 -1.1646 -1.1646 -1.1459 -1.1459 -1.1066 -1.1066 -1.0943 -1.0943 -1.0904 -1.0904 -1.0634 -1.0634 -1.0500 -1.0500 -1.0014 -1.0014 -0.9129 -0.9129 -0.8726 -0.8726 -0.7659 -0.7659 -0.6647 -0.6647 -0.5310 -0.5310 -0.4972 -0.4972 -0.4689 -0.4689 -0.4542 -0.4542 -0.4400 -0.4400 -0.4168 -0.4168 -0.4118 -0.4118 -0.3836 -0.3836 -0.3747 -0.3747 -0.3521 -0.3521 -0.3444 -0.3444 -0.3300 -0.3300 -0.2987 -0.2987 -0.2563 -0.2563 -0.2124 -0.2124 0.1128 0.1128 0.1201 0.1201 0.2694 0.2694 1.0158 1.0158 2.0720 2.0720 2.5623 2.5623 3.0254 3.0254 3.6105 3.6105 4.2811 4.2811 4.4648 4.4648 4.9806 4.9806 5.8460 5.8460 5.8738 5.8738 6.0800 6.0800 6.2579 6.2579 6.4625 6.4625 6.4728 6.4728 6.6243 6.6243 7.1113 7.1113 7.2276 7.2276 7.3711 7.3711 7.4988 7.4988 7.7500 7.7500 7.9239 7.9239 8.3292 8.3292 8.4307 8.4307 8.5993 8.5993 8.8626 8.8626 9.0832 9.0832 9.8154 9.8154 9.8494 9.8494 10.3438 10.3438 10.4152 10.4152 10.6565 10.6565 10.7034 10.7034 10.8563 10.8563 11.0379 11.0379 11.0873 11.0873 11.3593 11.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2746 ( 15857 PWs) bands (ev): -4.7838 -4.7838 -4.7530 -4.7530 -4.7426 -4.7426 -4.7304 -4.7304 -4.5515 -4.5515 -4.5307 -4.5307 -4.5268 -4.5268 -4.5243 -4.5243 -2.7296 -2.7296 -2.6772 -2.6772 -2.6707 -2.6707 -2.6076 -2.6076 -2.5621 -2.5621 -2.5322 -2.5322 -2.5259 -2.5259 -2.4713 -2.4713 -2.4409 -2.4409 -2.4082 -2.4082 -2.3681 -2.3681 -2.3435 -2.3435 -2.3215 -2.3215 -2.2300 -2.2300 -1.9565 -1.9565 -1.7777 -1.7777 -1.7456 -1.7456 -1.4118 -1.4118 -1.1649 -1.1649 -1.1470 -1.1470 -1.1068 -1.1068 -1.0998 -1.0998 -1.0868 -1.0868 -1.0705 -1.0705 -1.0519 -1.0519 -1.0355 -1.0355 -0.8820 -0.8820 -0.8530 -0.8530 -0.8031 -0.8031 -0.6487 -0.6487 -0.5429 -0.5429 -0.5047 -0.5047 -0.4732 -0.4732 -0.4571 -0.4571 -0.4369 -0.4369 -0.4233 -0.4233 -0.4133 -0.4133 -0.3990 -0.3990 -0.3733 -0.3733 -0.3544 -0.3544 -0.3439 -0.3439 -0.3367 -0.3367 -0.3212 -0.3212 -0.2976 -0.2976 -0.0719 -0.0719 0.1439 0.1439 0.1787 0.1787 0.3528 0.3528 1.1854 1.1854 1.7087 1.7087 2.3920 2.3920 2.7203 2.7203 3.6989 3.6989 4.4159 4.4159 4.9221 4.9221 5.5192 5.5192 5.6987 5.6987 5.8550 5.8550 6.0569 6.0569 6.2030 6.2030 6.4196 6.4196 6.6180 6.6180 6.7352 6.7352 6.9455 6.9455 6.9611 6.9611 7.2056 7.2056 7.4159 7.4159 7.4795 7.4795 7.9268 7.9268 8.2765 8.2765 8.5883 8.5883 8.6650 8.6650 8.9039 8.9039 9.1967 9.1967 9.5535 9.5535 9.8716 9.8716 9.9954 9.9954 10.3331 10.3331 10.4879 10.4879 10.7159 10.7159 10.8681 10.8681 11.0026 11.0026 11.1694 11.1694 11.2320 11.2320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3841-0.0435 ( 15835 PWs) bands (ev): -4.7816 -4.7816 -4.7572 -4.7572 -4.7386 -4.7386 -4.7323 -4.7323 -4.5518 -4.5518 -4.5330 -4.5330 -4.5263 -4.5263 -4.5246 -4.5246 -2.7046 -2.7046 -2.6819 -2.6819 -2.6367 -2.6367 -2.5993 -2.5993 -2.5646 -2.5646 -2.5445 -2.5445 -2.5256 -2.5256 -2.4635 -2.4635 -2.4459 -2.4459 -2.4104 -2.4104 -2.3700 -2.3700 -2.3346 -2.3346 -2.3251 -2.3251 -2.0279 -2.0279 -1.8969 -1.8969 -1.7462 -1.7462 -1.6849 -1.6849 -1.3743 -1.3743 -1.1560 -1.1560 -1.1318 -1.1318 -1.1174 -1.1174 -1.1027 -1.1027 -1.0786 -1.0786 -1.0564 -1.0564 -1.0436 -1.0436 -0.9994 -0.9994 -0.9645 -0.9645 -0.8144 -0.8144 -0.7235 -0.7235 -0.6216 -0.6216 -0.5439 -0.5439 -0.4816 -0.4816 -0.4691 -0.4691 -0.4498 -0.4498 -0.4365 -0.4365 -0.4240 -0.4240 -0.4090 -0.4090 -0.3769 -0.3769 -0.3674 -0.3674 -0.3561 -0.3561 -0.3437 -0.3437 -0.3294 -0.3294 -0.3093 -0.3093 -0.2297 -0.2297 -0.1138 -0.1138 0.1310 0.1310 0.2049 0.2049 0.5062 0.5062 1.1897 1.1897 2.1850 2.1850 2.5477 2.5477 2.7175 2.7175 3.4004 3.4004 4.0106 4.0106 4.1836 4.1836 4.3498 4.3498 4.7667 4.7667 5.2632 5.2632 5.4884 5.4884 5.6199 5.6199 5.9633 5.9633 6.2086 6.2086 6.7694 6.7694 7.0050 7.0050 7.0976 7.0976 7.2363 7.2363 7.4274 7.4274 7.6271 7.6271 7.9472 7.9472 8.6399 8.6399 8.8812 8.8812 9.0756 9.0756 9.1919 9.1919 9.5011 9.5011 9.6874 9.6874 9.9451 9.9451 10.1223 10.1223 10.3239 10.3239 10.4534 10.4534 10.7595 10.7595 10.9978 10.9978 11.2144 11.2144 11.4795 11.4795 11.7025 11.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3841 0.2311 ( 15846 PWs) bands (ev): -4.7816 -4.7816 -4.7573 -4.7573 -4.7386 -4.7386 -4.7323 -4.7323 -4.5518 -4.5518 -4.5330 -4.5330 -4.5262 -4.5262 -4.5246 -4.5246 -2.7057 -2.7057 -2.6819 -2.6819 -2.6352 -2.6352 -2.5936 -2.5936 -2.5620 -2.5620 -2.5388 -2.5388 -2.5176 -2.5176 -2.4578 -2.4578 -2.4441 -2.4441 -2.4076 -2.4076 -2.3708 -2.3708 -2.3363 -2.3363 -2.3240 -2.3240 -2.0895 -2.0895 -1.8918 -1.8918 -1.7398 -1.7398 -1.6801 -1.6801 -1.3727 -1.3727 -1.1552 -1.1552 -1.1309 -1.1309 -1.1172 -1.1172 -1.1047 -1.1047 -1.0832 -1.0832 -1.0547 -1.0547 -1.0410 -1.0410 -1.0239 -1.0239 -0.9509 -0.9509 -0.8260 -0.8260 -0.7274 -0.7274 -0.6143 -0.6143 -0.5471 -0.5471 -0.4926 -0.4926 -0.4696 -0.4696 -0.4517 -0.4517 -0.4350 -0.4350 -0.4220 -0.4220 -0.4131 -0.4131 -0.3799 -0.3799 -0.3654 -0.3654 -0.3526 -0.3526 -0.3421 -0.3421 -0.3316 -0.3316 -0.3156 -0.3156 -0.2969 -0.2969 -0.0450 -0.0450 0.1616 0.1616 0.3472 0.3472 0.4396 0.4396 1.3894 1.3894 1.8866 1.8866 2.5000 2.5000 2.7337 2.7337 3.2838 3.2838 3.7024 3.7024 4.1730 4.1730 4.5798 4.5798 5.0016 5.0016 5.3295 5.3295 5.4918 5.4918 6.0357 6.0357 6.0945 6.0945 6.4328 6.4328 6.6586 6.6586 6.8525 6.8525 6.9799 6.9799 7.1181 7.1181 7.3971 7.3971 7.5354 7.5354 7.7970 7.7970 8.4921 8.4921 8.6917 8.6917 8.9174 8.9174 9.1547 9.1547 9.3918 9.3918 9.8066 9.8066 10.0603 10.0603 10.1815 10.1815 10.2870 10.2870 10.5198 10.5198 10.7094 10.7094 11.1439 11.1439 11.3028 11.3028 11.5217 11.5217 11.5903 11.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3841-0.3181 ( 15841 PWs) bands (ev): -4.7815 -4.7815 -4.7573 -4.7573 -4.7386 -4.7386 -4.7323 -4.7323 -4.5518 -4.5518 -4.5330 -4.5330 -4.5262 -4.5262 -4.5246 -4.5246 -2.7075 -2.7075 -2.6803 -2.6803 -2.6343 -2.6343 -2.5909 -2.5909 -2.5612 -2.5612 -2.5334 -2.5334 -2.5183 -2.5183 -2.4515 -2.4515 -2.4365 -2.4365 -2.4110 -2.4110 -2.3717 -2.3717 -2.3407 -2.3407 -2.3262 -2.3262 -2.1123 -2.1123 -1.8907 -1.8907 -1.7361 -1.7361 -1.6789 -1.6789 -1.3728 -1.3728 -1.1560 -1.1560 -1.1313 -1.1313 -1.1152 -1.1152 -1.1056 -1.1056 -1.0865 -1.0865 -1.0548 -1.0548 -1.0402 -1.0402 -1.0153 -1.0153 -0.9598 -0.9598 -0.8384 -0.8384 -0.7304 -0.7304 -0.6142 -0.6142 -0.5428 -0.5428 -0.4961 -0.4961 -0.4706 -0.4706 -0.4512 -0.4512 -0.4356 -0.4356 -0.4273 -0.4273 -0.4079 -0.4079 -0.3797 -0.3797 -0.3662 -0.3662 -0.3523 -0.3523 -0.3433 -0.3433 -0.3333 -0.3333 -0.3183 -0.3183 -0.3060 -0.3060 -0.0394 -0.0394 0.2169 0.2169 0.3133 0.3133 0.5131 0.5131 1.3649 1.3649 1.8812 1.8812 2.5019 2.5019 2.6848 2.6848 3.2515 3.2515 3.5862 3.5862 4.2613 4.2613 4.5050 4.5050 4.8996 4.8996 5.5900 5.5900 5.7426 5.7426 5.8597 5.8597 6.1988 6.1988 6.4439 6.4439 6.7191 6.7191 6.8752 6.8752 6.9949 6.9949 7.0478 7.0478 7.3478 7.3478 7.5389 7.5389 7.7696 7.7696 8.4258 8.4258 8.6107 8.6107 8.8481 8.8481 9.1231 9.1231 9.5194 9.5194 9.7045 9.7045 9.8767 9.8767 10.1868 10.1868 10.3436 10.3436 10.4359 10.4359 10.7506 10.7506 10.9763 10.9763 11.1798 11.1798 11.5699 11.5699 11.7277 11.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7681-0.0870 ( 15867 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7357 -4.7357 -4.7343 -4.7343 -4.5494 -4.5494 -4.5413 -4.5413 -4.5256 -4.5256 -4.5237 -4.5237 -2.6871 -2.6871 -2.6689 -2.6689 -2.6476 -2.6476 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7.4505 8.7118 8.7118 8.9358 8.9358 9.1075 9.1075 9.2376 9.2376 9.5472 9.5472 9.9682 9.9682 10.2746 10.2746 10.5016 10.5016 10.6995 10.6995 10.8616 10.8616 11.0571 11.0571 11.3804 11.3804 11.4974 11.4974 11.7839 11.7839 12.0286 12.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7681 0.1876 ( 15852 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7357 -4.7357 -4.7344 -4.7344 -4.5494 -4.5494 -4.5412 -4.5412 -4.5256 -4.5256 -4.5237 -4.5237 -2.6882 -2.6882 -2.6695 -2.6695 -2.6452 -2.6452 -2.6136 -2.6136 -2.5579 -2.5579 -2.5350 -2.5350 -2.4761 -2.4761 -2.4628 -2.4628 -2.4167 -2.4167 -2.3969 -2.3969 -2.3470 -2.3470 -2.3354 -2.3354 -2.2853 -2.2853 -1.8679 -1.8679 -1.8088 -1.8088 -1.6540 -1.6540 -1.6089 -1.6089 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11.9955 11.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7681-0.3616 ( 15876 PWs) bands (ev): -4.7746 -4.7746 -4.7651 -4.7651 -4.7357 -4.7357 -4.7344 -4.7344 -4.5494 -4.5494 -4.5413 -4.5413 -4.5256 -4.5256 -4.5237 -4.5237 -2.6867 -2.6867 -2.6711 -2.6711 -2.6476 -2.6476 -2.6127 -2.6127 -2.5575 -2.5575 -2.5312 -2.5312 -2.4778 -2.4778 -2.4625 -2.4625 -2.4162 -2.4162 -2.3915 -2.3915 -2.3512 -2.3512 -2.3234 -2.3234 -2.3013 -2.3013 -1.8621 -1.8621 -1.8092 -1.8092 -1.6583 -1.6583 -1.6080 -1.6080 -1.3426 -1.3426 -1.1301 -1.1301 -1.1196 -1.1196 -1.1018 -1.1018 -1.0900 -1.0900 -1.0646 -1.0646 -1.0417 -1.0417 -0.9972 -0.9972 -0.9315 -0.9315 -0.8901 -0.8901 -0.8083 -0.8083 -0.6847 -0.6847 -0.5976 -0.5976 -0.4922 -0.4922 -0.4759 -0.4759 -0.4487 -0.4487 -0.4351 -0.4351 -0.4204 -0.4204 -0.4055 -0.4055 -0.4008 -0.4008 -0.3820 -0.3820 -0.3519 -0.3519 -0.3413 -0.3413 -0.3287 -0.3287 -0.3184 -0.3184 -0.2491 -0.2491 -0.1762 -0.1762 0.0390 0.0390 0.2268 0.2268 0.3544 0.3544 0.5895 0.5895 1.7843 1.7843 1.9561 1.9561 1.9837 1.9837 2.2850 2.2850 3.1131 3.1131 3.4598 3.4598 3.6141 3.6141 3.9925 3.9925 4.1676 4.1676 4.5493 4.5493 5.2166 5.2166 5.4494 5.4494 5.8501 5.8501 6.0480 6.0480 6.2247 6.2247 6.3238 6.3238 6.6639 6.6639 6.8235 6.8235 6.9945 6.9945 7.1390 7.1390 7.4544 7.4544 8.3063 8.3063 8.6468 8.6468 8.8749 8.8749 9.1377 9.1377 9.4687 9.4687 9.6244 9.6244 9.9477 9.9477 10.1855 10.1855 10.6030 10.6030 11.1749 11.1749 11.3449 11.3449 11.5648 11.5648 11.7819 11.7819 11.9792 11.9792 12.1134 12.1134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3279-0.0435 ( 15835 PWs) bands (ev): -4.7816 -4.7816 -4.7572 -4.7572 -4.7386 -4.7386 -4.7323 -4.7323 -4.5518 -4.5518 -4.5330 -4.5330 -4.5263 -4.5263 -4.5246 -4.5246 -2.7046 -2.7046 -2.6819 -2.6819 -2.6367 -2.6367 -2.5993 -2.5993 -2.5646 -2.5646 -2.5445 -2.5445 -2.5256 -2.5256 -2.4635 -2.4635 -2.4459 -2.4459 -2.4104 -2.4104 -2.3700 -2.3700 -2.3346 -2.3346 -2.3251 -2.3251 -2.0279 -2.0279 -1.8969 -1.8969 -1.7462 -1.7462 -1.6849 -1.6849 -1.3743 -1.3743 -1.1560 -1.1560 -1.1318 -1.1318 -1.1174 -1.1174 -1.1027 -1.1027 -1.0786 -1.0786 -1.0564 -1.0564 -1.0436 -1.0436 -0.9994 -0.9994 -0.9645 -0.9645 -0.8144 -0.8144 -0.7235 -0.7235 -0.6216 -0.6216 -0.5439 -0.5439 -0.4816 -0.4816 -0.4691 -0.4691 -0.4498 -0.4498 -0.4365 -0.4365 -0.4240 -0.4240 -0.4090 -0.4090 -0.3769 -0.3769 -0.3674 -0.3674 -0.3561 -0.3561 -0.3437 -0.3437 -0.3294 -0.3294 -0.3093 -0.3093 -0.2297 -0.2297 -0.1138 -0.1138 0.1310 0.1310 0.2049 0.2049 0.5062 0.5062 1.1897 1.1897 2.1850 2.1850 2.5477 2.5477 2.7175 2.7175 3.4004 3.4004 4.0106 4.0106 4.1836 4.1836 4.3498 4.3498 4.7667 4.7667 5.2632 5.2632 5.4884 5.4884 5.6199 5.6199 5.9633 5.9633 6.2086 6.2086 6.7694 6.7694 7.0050 7.0050 7.0976 7.0976 7.2363 7.2363 7.4274 7.4274 7.6271 7.6271 7.9472 7.9472 8.6399 8.6399 8.8812 8.8812 9.0756 9.0756 9.1919 9.1919 9.5011 9.5011 9.6874 9.6874 9.9451 9.9451 10.1223 10.1223 10.3239 10.3239 10.4534 10.4534 10.7595 10.7595 10.9978 10.9978 11.2144 11.2144 11.4795 11.4795 11.7025 11.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3279 0.2311 ( 15846 PWs) bands (ev): -4.7816 -4.7816 -4.7573 -4.7573 -4.7386 -4.7386 -4.7323 -4.7323 -4.5518 -4.5518 -4.5330 -4.5330 -4.5262 -4.5262 -4.5246 -4.5246 -2.7057 -2.7057 -2.6819 -2.6819 -2.6352 -2.6352 -2.5936 -2.5936 -2.5620 -2.5620 -2.5388 -2.5388 -2.5176 -2.5176 -2.4578 -2.4578 -2.4441 -2.4441 -2.4076 -2.4076 -2.3708 -2.3708 -2.3363 -2.3363 -2.3240 -2.3240 -2.0895 -2.0895 -1.8918 -1.8918 -1.7398 -1.7398 -1.6801 -1.6801 -1.3727 -1.3727 -1.1552 -1.1552 -1.1309 -1.1309 -1.1172 -1.1172 -1.1047 -1.1047 -1.0832 -1.0832 -1.0547 -1.0547 -1.0410 -1.0410 -1.0239 -1.0239 -0.9509 -0.9509 -0.8260 -0.8260 -0.7274 -0.7274 -0.6143 -0.6143 -0.5471 -0.5471 -0.4926 -0.4926 -0.4696 -0.4696 -0.4517 -0.4517 -0.4350 -0.4350 -0.4220 -0.4220 -0.4131 -0.4131 -0.3799 -0.3799 -0.3654 -0.3654 -0.3526 -0.3526 -0.3421 -0.3421 -0.3316 -0.3316 -0.3156 -0.3156 -0.2969 -0.2969 -0.0450 -0.0450 0.1616 0.1616 0.3472 0.3472 0.4396 0.4396 1.3894 1.3894 1.8866 1.8866 2.5000 2.5000 2.7337 2.7337 3.2838 3.2838 3.7024 3.7024 4.1730 4.1730 4.5798 4.5798 5.0016 5.0016 5.3295 5.3295 5.4918 5.4918 6.0357 6.0357 6.0945 6.0945 6.4328 6.4328 6.6586 6.6586 6.8525 6.8525 6.9799 6.9799 7.1181 7.1181 7.3971 7.3971 7.5354 7.5354 7.7970 7.7970 8.4921 8.4921 8.6917 8.6917 8.9174 8.9174 9.1547 9.1547 9.3918 9.3918 9.8066 9.8066 10.0603 10.0603 10.1815 10.1815 10.2870 10.2870 10.5198 10.5198 10.7094 10.7094 11.1439 11.1439 11.3028 11.3028 11.5217 11.5217 11.5903 11.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3279-0.3181 ( 15841 PWs) bands (ev): -4.7815 -4.7815 -4.7573 -4.7573 -4.7386 -4.7386 -4.7323 -4.7323 -4.5518 -4.5518 -4.5330 -4.5330 -4.5262 -4.5262 -4.5246 -4.5246 -2.7075 -2.7075 -2.6803 -2.6803 -2.6343 -2.6343 -2.5909 -2.5909 -2.5612 -2.5612 -2.5334 -2.5334 -2.5183 -2.5183 -2.4515 -2.4515 -2.4365 -2.4365 -2.4110 -2.4110 -2.3717 -2.3717 -2.3407 -2.3407 -2.3262 -2.3262 -2.1123 -2.1123 -1.8907 -1.8907 -1.7361 -1.7361 -1.6789 -1.6789 -1.3728 -1.3728 -1.1560 -1.1560 -1.1313 -1.1313 -1.1152 -1.1152 -1.1056 -1.1056 -1.0865 -1.0865 -1.0548 -1.0548 -1.0402 -1.0402 -1.0153 -1.0153 -0.9598 -0.9598 -0.8384 -0.8384 -0.7304 -0.7304 -0.6142 -0.6142 -0.5428 -0.5428 -0.4961 -0.4961 -0.4706 -0.4706 -0.4512 -0.4512 -0.4356 -0.4356 -0.4273 -0.4273 -0.4079 -0.4079 -0.3797 -0.3797 -0.3662 -0.3662 -0.3523 -0.3523 -0.3433 -0.3433 -0.3333 -0.3333 -0.3183 -0.3183 -0.3060 -0.3060 -0.0394 -0.0394 0.2169 0.2169 0.3133 0.3133 0.5131 0.5131 1.3649 1.3649 1.8812 1.8812 2.5019 2.5019 2.6848 2.6848 3.2515 3.2515 3.5862 3.5862 4.2613 4.2613 4.5050 4.5050 4.8996 4.8996 5.5900 5.5900 5.7426 5.7426 5.8597 5.8597 6.1988 6.1988 6.4439 6.4439 6.7191 6.7191 6.8752 6.8752 6.9949 6.9949 7.0478 7.0478 7.3478 7.3478 7.5389 7.5389 7.7696 7.7696 8.4258 8.4258 8.6107 8.6107 8.8481 8.8481 9.1231 9.1231 9.5194 9.5194 9.7045 9.7045 9.8767 9.8767 10.1868 10.1868 10.3436 10.3436 10.4359 10.4359 10.7506 10.7506 10.9763 10.9763 11.1798 11.1798 11.5699 11.5699 11.7277 11.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0562-0.0870 ( 15833 PWs) bands (ev): -4.7839 -4.7839 -4.7531 -4.7531 -4.7425 -4.7425 -4.7304 -4.7304 -4.5515 -4.5515 -4.5305 -4.5305 -4.5269 -4.5269 -4.5243 -4.5243 -2.7284 -2.7284 -2.6774 -2.6774 -2.6616 -2.6616 -2.6263 -2.6263 -2.5607 -2.5607 -2.5321 -2.5321 -2.5282 -2.5282 -2.4695 -2.4695 -2.4378 -2.4378 -2.4081 -2.4081 -2.3662 -2.3662 -2.3373 -2.3373 -2.3218 -2.3218 -2.1123 -2.1123 -1.9794 -1.9794 -1.8208 -1.8208 -1.7605 -1.7605 -1.4331 -1.4331 -1.1646 -1.1646 -1.1460 -1.1460 -1.1052 -1.1052 -1.0964 -1.0964 -1.0875 -1.0875 -1.0683 -1.0683 -1.0500 -1.0500 -1.0008 -1.0008 -0.9133 -0.9133 -0.8695 -0.8695 -0.8015 -0.8015 -0.6762 -0.6762 -0.5431 -0.5431 -0.4946 -0.4946 -0.4691 -0.4691 -0.4540 -0.4540 -0.4390 -0.4390 -0.4223 -0.4223 -0.4103 -0.4103 -0.3904 -0.3904 -0.3646 -0.3646 -0.3588 -0.3588 -0.3389 -0.3389 -0.3257 -0.3257 -0.3029 -0.3029 -0.2706 -0.2706 -0.1927 -0.1927 -0.0904 -0.0904 -0.0081 -0.0081 0.5096 0.5096 1.2518 1.2518 2.2065 2.2065 2.6397 2.6397 2.8841 2.8841 3.6178 3.6178 4.1636 4.1636 4.6471 4.6471 5.1956 5.1956 5.5614 5.5614 5.6584 5.6584 5.8224 5.8224 6.1545 6.1545 6.4057 6.4057 6.5378 6.5378 6.6722 6.6722 6.8117 6.8117 7.2692 7.2692 7.4165 7.4165 7.5885 7.5885 7.8535 7.8535 8.0680 8.0680 8.2217 8.2217 8.4119 8.4119 8.8952 8.8952 8.9983 8.9983 9.3524 9.3524 9.4900 9.4900 9.8236 9.8236 10.0383 10.0383 10.3432 10.3432 10.5623 10.5623 10.6954 10.6954 10.9293 10.9293 11.0961 11.0961 11.1256 11.1256 11.3922 11.3922 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 0.9934 0.9934 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0562 0.1876 ( 15826 PWs) bands (ev): -4.7839 -4.7839 -4.7531 -4.7531 -4.7425 -4.7425 -4.7304 -4.7304 -4.5515 -4.5515 -4.5305 -4.5305 -4.5269 -4.5269 -4.5243 -4.5243 -2.7224 -2.7224 -2.6789 -2.6789 -2.6572 -2.6572 -2.6164 -2.6164 -2.5621 -2.5621 -2.5318 -2.5318 -2.5265 -2.5265 -2.4658 -2.4658 -2.4370 -2.4370 -2.4086 -2.4086 -2.3680 -2.3680 -2.3388 -2.3388 -2.3223 -2.3223 -2.1600 -2.1600 -1.9651 -1.9651 -1.8353 -1.8353 -1.7480 -1.7480 -1.4301 -1.4301 -1.1619 -1.1619 -1.1483 -1.1483 -1.1042 -1.1042 -1.0969 -1.0969 -1.0918 -1.0918 -1.0670 -1.0670 -1.0499 -1.0499 -1.0165 -1.0165 -0.9106 -0.9106 -0.8521 -0.8521 -0.8121 -0.8121 -0.6675 -0.6675 -0.5536 -0.5536 -0.5011 -0.5011 -0.4734 -0.4734 -0.4548 -0.4548 -0.4356 -0.4356 -0.4255 -0.4255 -0.4152 -0.4152 -0.3859 -0.3859 -0.3753 -0.3753 -0.3512 -0.3512 -0.3401 -0.3401 -0.3323 -0.3323 -0.3154 -0.3154 -0.2959 -0.2959 -0.1985 -0.1985 0.0191 0.0191 0.0624 0.0624 0.4604 0.4604 1.4168 1.4168 1.8088 1.8088 2.6801 2.6801 2.9302 2.9302 3.7351 3.7351 3.9678 3.9678 4.7878 4.7878 5.3617 5.3617 5.6963 5.6963 5.7837 5.7837 5.8181 5.8181 5.9359 5.9359 6.2007 6.2007 6.4560 6.4560 7.0005 7.0005 7.1326 7.1326 7.1590 7.1590 7.4314 7.4314 7.5574 7.5574 7.7198 7.7198 7.7882 7.7882 8.1747 8.1747 8.5209 8.5209 8.6497 8.6497 9.0845 9.0845 9.3075 9.3075 9.6528 9.6528 9.8438 9.8438 9.9652 9.9652 10.1420 10.1420 10.3366 10.3366 10.4415 10.4415 10.5980 10.5980 10.9576 10.9576 11.3151 11.3151 11.4799 11.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0564 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0562-0.3616 ( 15877 PWs) bands (ev): -4.7838 -4.7838 -4.7531 -4.7531 -4.7425 -4.7425 -4.7304 -4.7304 -4.5514 -4.5514 -4.5306 -4.5306 -4.5268 -4.5268 -4.5243 -4.5243 -2.7176 -2.7176 -2.6786 -2.6786 -2.6544 -2.6544 -2.5880 -2.5880 -2.5593 -2.5593 -2.5322 -2.5322 -2.5265 -2.5265 -2.4632 -2.4632 -2.4381 -2.4381 -2.4065 -2.4065 -2.3659 -2.3659 -2.3412 -2.3412 -2.3220 -2.3220 -2.2404 -2.2404 -1.9674 -1.9674 -1.8200 -1.8200 -1.7374 -1.7374 -1.4326 -1.4326 -1.1643 -1.1643 -1.1477 -1.1477 -1.1043 -1.1043 -1.1010 -1.1010 -1.0835 -1.0835 -1.0785 -1.0785 -1.0478 -1.0478 -1.0315 -1.0315 -0.9196 -0.9196 -0.8517 -0.8517 -0.8075 -0.8075 -0.6665 -0.6665 -0.5473 -0.5473 -0.5075 -0.5075 -0.4734 -0.4734 -0.4585 -0.4585 -0.4369 -0.4369 -0.4238 -0.4238 -0.4162 -0.4162 -0.3937 -0.3937 -0.3718 -0.3718 -0.3509 -0.3509 -0.3431 -0.3431 -0.3387 -0.3387 -0.3205 -0.3205 -0.3004 -0.3004 -0.2065 -0.2065 0.1407 0.1407 0.2090 0.2090 0.3719 0.3719 1.3277 1.3277 1.8522 1.8522 2.5296 2.5296 2.7473 2.7473 3.6633 3.6633 4.3521 4.3521 5.0149 5.0149 5.1923 5.1923 5.5637 5.5637 5.6947 5.6947 6.1104 6.1104 6.2829 6.2829 6.3541 6.3541 6.5064 6.5064 6.6137 6.6137 6.9295 6.9295 7.0580 7.0580 7.1592 7.1592 7.4665 7.4665 7.5744 7.5744 7.9093 7.9093 8.3919 8.3919 8.5413 8.5413 8.9109 8.9109 9.0391 9.0391 9.2909 9.2909 9.6050 9.6050 9.7445 9.7445 9.9941 9.9941 10.0435 10.0435 10.2166 10.2166 10.4922 10.4922 10.9633 10.9633 11.0452 11.0452 11.2453 11.2453 11.3783 11.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4402-0.1305 ( 15853 PWs) bands (ev): -4.7816 -4.7816 -4.7573 -4.7573 -4.7388 -4.7388 -4.7321 -4.7321 -4.5518 -4.5518 -4.5329 -4.5329 -4.5264 -4.5264 -4.5246 -4.5246 -2.7026 -2.7026 -2.6842 -2.6842 -2.6306 -2.6306 -2.5939 -2.5939 -2.5680 -2.5680 -2.5334 -2.5334 -2.4964 -2.4964 -2.4581 -2.4581 -2.4346 -2.4346 -2.4040 -2.4040 -2.3699 -2.3699 -2.3361 -2.3361 -2.3258 -2.3258 -2.0177 -2.0177 -1.9064 -1.9064 -1.7663 -1.7663 -1.7014 -1.7014 -1.3987 -1.3987 -1.1572 -1.1572 -1.1318 -1.1318 -1.1121 -1.1121 -1.1031 -1.1031 -1.0822 -1.0822 -1.0573 -1.0573 -1.0398 -1.0398 -1.0055 -1.0055 -0.9462 -0.9462 -0.8663 -0.8663 -0.7345 -0.7345 -0.6325 -0.6325 -0.5483 -0.5483 -0.4825 -0.4825 -0.4696 -0.4696 -0.4516 -0.4516 -0.4379 -0.4379 -0.4273 -0.4273 -0.4096 -0.4096 -0.3768 -0.3768 -0.3643 -0.3643 -0.3514 -0.3514 -0.3397 -0.3397 -0.3257 -0.3257 -0.3116 -0.3116 -0.2308 -0.2308 -0.1867 -0.1867 -0.0281 -0.0281 0.1150 0.1150 0.6023 0.6023 1.5958 1.5958 2.3128 2.3128 2.5124 2.5124 2.7514 2.7514 3.5292 3.5292 3.8825 3.8825 4.1100 4.1100 4.5560 4.5560 4.9312 4.9312 5.1347 5.1347 5.3498 5.3498 5.7835 5.7835 5.9086 5.9086 6.2062 6.2062 6.3740 6.3740 6.6457 6.6457 6.8148 6.8148 6.9932 6.9932 7.1482 7.1482 7.4486 7.4486 7.8675 7.8675 8.6412 8.6412 9.0021 9.0021 9.4544 9.4544 9.5249 9.5249 9.8040 9.8040 9.9578 9.9578 10.1090 10.1090 10.2814 10.2814 10.4798 10.4798 10.6790 10.6790 10.7409 10.7409 10.8937 10.8937 11.1680 11.1680 11.4236 11.4236 11.5993 11.5993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4402 0.1441 ( 15836 PWs) bands (ev): -4.7816 -4.7816 -4.7572 -4.7572 -4.7388 -4.7388 -4.7321 -4.7321 -4.5519 -4.5519 -4.5328 -4.5328 -4.5264 -4.5264 -4.5245 -4.5245 -2.7007 -2.7007 -2.6843 -2.6843 -2.6319 -2.6319 -2.5965 -2.5965 -2.5666 -2.5666 -2.5372 -2.5372 -2.4850 -2.4850 -2.4588 -2.4588 -2.4437 -2.4437 -2.4045 -2.4045 -2.3715 -2.3715 -2.3333 -2.3333 -2.3168 -2.3168 -2.0256 -2.0256 -1.9065 -1.9065 -1.7653 -1.7653 -1.7067 -1.7067 -1.3965 -1.3965 -1.1549 -1.1549 -1.1312 -1.1312 -1.1137 -1.1137 -1.1037 -1.1037 -1.0809 -1.0809 -1.0582 -1.0582 -1.0445 -1.0445 -1.0203 -1.0203 -0.9418 -0.9418 -0.8459 -0.8459 -0.7288 -0.7288 -0.6361 -0.6361 -0.5521 -0.5521 -0.4932 -0.4932 -0.4685 -0.4685 -0.4537 -0.4537 -0.4372 -0.4372 -0.4245 -0.4245 -0.4108 -0.4108 -0.3786 -0.3786 -0.3633 -0.3633 -0.3477 -0.3477 -0.3395 -0.3395 -0.3269 -0.3269 -0.3143 -0.3143 -0.2384 -0.2384 -0.1932 -0.1932 0.0064 0.0064 0.1154 0.1154 0.5999 0.5999 1.6801 1.6801 2.1513 2.1513 2.5667 2.5667 2.6834 2.6834 3.5593 3.5593 3.7537 3.7537 4.3140 4.3140 4.5862 4.5862 4.9202 4.9202 5.1788 5.1788 5.4112 5.4112 5.8175 5.8175 5.9581 5.9581 6.1601 6.1601 6.4552 6.4552 6.6138 6.6138 6.7214 6.7214 6.9423 6.9423 7.1152 7.1152 7.3039 7.3039 7.5729 7.5729 8.8259 8.8259 9.0748 9.0748 9.3074 9.3074 9.6438 9.6438 9.7471 9.7471 9.8808 9.8808 10.2264 10.2264 10.4858 10.4858 10.5684 10.5684 10.7118 10.7118 10.9018 10.9018 11.0164 11.0164 11.3351 11.3351 11.4683 11.4683 11.6322 11.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4402-0.4051 ( 15830 PWs) bands (ev): -4.7815 -4.7815 -4.7573 -4.7573 -4.7388 -4.7388 -4.7321 -4.7321 -4.5518 -4.5518 -4.5329 -4.5329 -4.5263 -4.5263 -4.5246 -4.5246 -2.7027 -2.7027 -2.6851 -2.6851 -2.6308 -2.6308 -2.5915 -2.5915 -2.5664 -2.5664 -2.5326 -2.5326 -2.4869 -2.4869 -2.4521 -2.4521 -2.4218 -2.4218 -2.4056 -2.4056 -2.3722 -2.3722 -2.3391 -2.3391 -2.3234 -2.3234 -2.0572 -2.0572 -1.9078 -1.9078 -1.7739 -1.7739 -1.6959 -1.6959 -1.3966 -1.3966 -1.1563 -1.1563 -1.1310 -1.1310 -1.1114 -1.1114 -1.1051 -1.1051 -1.0851 -1.0851 -1.0571 -1.0571 -1.0389 -1.0389 -1.0123 -1.0123 -0.9498 -0.9498 -0.8877 -0.8877 -0.7335 -0.7335 -0.6270 -0.6270 -0.5458 -0.5458 -0.4972 -0.4972 -0.4706 -0.4706 -0.4504 -0.4504 -0.4396 -0.4396 -0.4262 -0.4262 -0.4107 -0.4107 -0.3763 -0.3763 -0.3619 -0.3619 -0.3471 -0.3471 -0.3356 -0.3356 -0.3263 -0.3263 -0.3162 -0.3162 -0.3028 -0.3028 -0.2196 -0.2196 0.1586 0.1586 0.2697 0.2697 0.4819 0.4819 1.7487 1.7487 2.0231 2.0231 2.4336 2.4336 2.7786 2.7786 3.4549 3.4549 3.7805 3.7805 4.2725 4.2725 4.5216 4.5216 4.9291 4.9291 5.3946 5.3946 5.5178 5.5178 5.6143 5.6143 6.0037 6.0037 6.2234 6.2234 6.5321 6.5321 6.7320 6.7320 6.8196 6.8196 7.0497 7.0497 7.2295 7.2295 7.3195 7.3195 7.5219 7.5219 8.4680 8.4680 8.6772 8.6772 9.2976 9.2976 9.6189 9.6189 9.8893 9.8893 9.9968 9.9968 10.0702 10.0702 10.3008 10.3008 10.4566 10.4566 10.5994 10.5994 10.7466 10.7466 10.9894 10.9894 11.2927 11.2927 11.5235 11.5235 11.5770 11.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-1.0960 0.0435 ( 15874 PWs) bands (ev): -4.7746 -4.7746 -4.7651 -4.7651 -4.7359 -4.7359 -4.7341 -4.7341 -4.5495 -4.5495 -4.5412 -4.5412 -4.5256 -4.5256 -4.5237 -4.5237 -2.6907 -2.6907 -2.6648 -2.6648 -2.6452 -2.6452 -2.6198 -2.6198 -2.5580 -2.5580 -2.5326 -2.5326 -2.4845 -2.4845 -2.4592 -2.4592 -2.4220 -2.4220 -2.3904 -2.3904 -2.3489 -2.3489 -2.3229 -2.3229 -2.2751 -2.2751 -1.8497 -1.8497 -1.8058 -1.8058 -1.6560 -1.6560 -1.6202 -1.6202 -1.3498 -1.3498 -1.1320 -1.1320 -1.1187 -1.1187 -1.1007 -1.1007 -1.0882 -1.0882 -1.0574 -1.0574 -1.0443 -1.0443 -1.0057 -1.0057 -0.9307 -0.9307 -0.8660 -0.8660 -0.8275 -0.8275 -0.6852 -0.6852 -0.5916 -0.5916 -0.4945 -0.4945 -0.4677 -0.4677 -0.4553 -0.4553 -0.4376 -0.4376 -0.4178 -0.4178 -0.4064 -0.4064 -0.4021 -0.4021 -0.3774 -0.3774 -0.3523 -0.3523 -0.3432 -0.3432 -0.3340 -0.3340 -0.3168 -0.3168 -0.2152 -0.2152 -0.0729 -0.0729 -0.0059 -0.0059 0.0911 0.0911 0.1770 0.1770 0.6429 0.6429 1.7656 1.7656 1.8673 1.8673 2.0459 2.0459 2.3681 2.3681 3.2704 3.2704 3.6486 3.6486 3.8462 3.8462 4.2155 4.2155 4.3583 4.3583 4.5186 4.5186 5.0079 5.0079 5.3051 5.3051 5.6228 5.6228 5.9681 5.9681 6.1868 6.1868 6.2931 6.2931 6.3925 6.3925 6.4946 6.4946 6.6749 6.6749 6.8408 6.8408 7.0423 7.0423 8.2987 8.2987 9.0782 9.0782 9.3339 9.3339 9.6281 9.6281 9.8700 9.8700 10.0558 10.0558 10.2746 10.2746 10.5478 10.5478 10.7726 10.7726 11.0282 11.0282 11.1656 11.1656 11.3410 11.3410 11.6859 11.6859 11.8227 11.8227 12.0538 12.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-1.0960 0.3181 ( 15862 PWs) bands (ev): -4.7747 -4.7747 -4.7649 -4.7649 -4.7359 -4.7359 -4.7341 -4.7341 -4.5495 -4.5495 -4.5412 -4.5412 -4.5257 -4.5257 -4.5237 -4.5237 -2.6927 -2.6927 -2.6626 -2.6626 -2.6445 -2.6445 -2.6196 -2.6196 -2.5580 -2.5580 -2.5379 -2.5379 -2.4778 -2.4778 -2.4621 -2.4621 -2.4145 -2.4145 -2.3939 -2.3939 -2.3463 -2.3463 -2.3314 -2.3314 -2.2713 -2.2713 -1.8493 -1.8493 -1.8066 -1.8066 -1.6622 -1.6622 -1.6151 -1.6151 -1.3510 -1.3510 -1.1324 -1.1324 -1.1189 -1.1189 -1.1018 -1.1018 -1.0879 -1.0879 -1.0643 -1.0643 -1.0441 -1.0441 -0.9928 -0.9928 -0.9570 -0.9570 -0.8735 -0.8735 -0.7904 -0.7904 -0.6760 -0.6760 -0.6166 -0.6166 -0.4983 -0.4983 -0.4718 -0.4718 -0.4511 -0.4511 -0.4371 -0.4371 -0.4230 -0.4230 -0.4052 -0.4052 -0.3959 -0.3959 -0.3754 -0.3754 -0.3624 -0.3624 -0.3444 -0.3444 -0.3297 -0.3297 -0.3172 -0.3172 -0.2381 -0.2381 -0.0854 -0.0854 0.0824 0.0824 0.1257 0.1257 0.1989 0.1989 0.5272 0.5272 1.6827 1.6827 1.8585 1.8585 2.1143 2.1143 2.4234 2.4234 3.3725 3.3725 3.6473 3.6473 3.8696 3.8696 4.1334 4.1334 4.3346 4.3346 4.6689 4.6689 5.0171 5.0171 5.2319 5.2319 5.4916 5.4916 5.7106 5.7106 5.9399 5.9399 6.1572 6.1572 6.3946 6.3946 6.6048 6.6048 6.7507 6.7507 7.0211 7.0211 7.3968 7.3968 8.7043 8.7043 9.0160 9.0160 9.4049 9.4049 9.5549 9.5549 9.8228 9.8228 10.0247 10.0247 10.1519 10.1519 10.4473 10.4473 10.8018 10.8018 10.8866 10.8866 11.1532 11.1532 11.4384 11.4384 11.6236 11.6236 11.8450 11.8450 12.0082 12.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-1.0960-0.2311 ( 15861 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7359 -4.7359 -4.7341 -4.7341 -4.5495 -4.5495 -4.5412 -4.5412 -4.5257 -4.5257 -4.5237 -4.5237 -2.6919 -2.6919 -2.6648 -2.6648 -2.6435 -2.6435 -2.6202 -2.6202 -2.5589 -2.5589 -2.5340 -2.5340 -2.4812 -2.4812 -2.4609 -2.4609 -2.4141 -2.4141 -2.3901 -2.3901 -2.3475 -2.3475 -2.3262 -2.3262 -2.2797 -2.2797 -1.8467 -1.8467 -1.8066 -1.8066 -1.6630 -1.6630 -1.6155 -1.6155 -1.3504 -1.3504 -1.1321 -1.1321 -1.1189 -1.1189 -1.1017 -1.1017 -1.0882 -1.0882 -1.0606 -1.0606 -1.0442 -1.0442 -1.0021 -1.0021 -0.9352 -0.9352 -0.8719 -0.8719 -0.8130 -0.8130 -0.6841 -0.6841 -0.6062 -0.6062 -0.4955 -0.4955 -0.4741 -0.4741 -0.4491 -0.4491 -0.4354 -0.4354 -0.4218 -0.4218 -0.4055 -0.4055 -0.3987 -0.3987 -0.3767 -0.3767 -0.3589 -0.3589 -0.3418 -0.3418 -0.3307 -0.3307 -0.3180 -0.3180 -0.2081 -0.2081 -0.1056 -0.1056 -0.0343 -0.0343 0.1264 0.1264 0.2487 0.2487 0.5912 0.5912 1.7464 1.7464 1.8425 1.8425 2.1605 2.1605 2.3684 2.3684 3.3618 3.3618 3.5837 3.5837 3.8332 3.8332 4.0264 4.0264 4.2630 4.2630 4.6139 4.6139 5.0366 5.0366 5.5170 5.5170 5.6337 5.6337 5.7952 5.7952 5.9869 5.9869 6.0599 6.0599 6.2362 6.2362 6.4301 6.4301 6.9921 6.9921 7.2042 7.2042 7.4929 7.4929 8.4594 8.4594 8.8765 8.8765 9.1748 9.1748 9.4582 9.4582 9.7518 9.7518 9.9392 9.9392 10.2130 10.2130 10.3692 10.3692 10.6692 10.6692 10.9713 10.9713 11.3553 11.3553 11.5103 11.5103 11.8323 11.8323 12.0125 12.0125 12.1359 12.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7119-0.0000 ( 15834 PWs) bands (ev): -4.7747 -4.7747 -4.7650 -4.7650 -4.7354 -4.7354 -4.7346 -4.7346 -4.5493 -4.5493 -4.5413 -4.5413 -4.5256 -4.5256 -4.5237 -4.5237 -2.6831 -2.6831 -2.6738 -2.6738 -2.6459 -2.6459 -2.6107 -2.6107 -2.5564 -2.5564 -2.5342 -2.5342 -2.4775 -2.4775 -2.4653 -2.4653 -2.4202 -2.4202 -2.4044 -2.4044 -2.3491 -2.3491 -2.3390 -2.3390 -2.2853 -2.2853 -1.8681 -1.8681 -1.8107 -1.8107 -1.6508 -1.6508 -1.6101 -1.6101 -1.3393 -1.3393 -1.1296 -1.1296 -1.1201 -1.1201 -1.1003 -1.1003 -1.0937 -1.0937 -1.0658 -1.0658 -1.0413 -1.0413 -0.9999 -0.9999 -0.9395 -0.9395 -0.9102 -0.9102 -0.7408 -0.7408 -0.7095 -0.7095 -0.5919 -0.5919 -0.4996 -0.4996 -0.4658 -0.4658 -0.4575 -0.4575 -0.4427 -0.4427 -0.4205 -0.4205 -0.4052 -0.4052 -0.3943 -0.3943 -0.3800 -0.3800 -0.3620 -0.3620 -0.3419 -0.3419 -0.3351 -0.3351 -0.3144 -0.3144 -0.2928 -0.2928 -0.0333 -0.0333 0.0102 0.0102 0.3527 0.3527 0.3879 0.3879 0.5385 0.5385 1.5201 1.5201 1.8429 1.8429 2.1142 2.1142 2.1204 2.1204 2.9696 2.9696 3.5289 3.5289 3.7892 3.7892 4.2036 4.2036 4.3690 4.3690 4.7779 4.7779 5.1772 5.1772 5.4643 5.4643 5.7287 5.7287 5.9073 5.9073 6.1414 6.1414 6.2717 6.2717 6.3418 6.3418 6.5476 6.5476 6.8734 6.8734 7.1969 7.1969 7.4309 7.4309 8.4317 8.4317 9.1385 9.1385 9.4654 9.4654 9.5537 9.5537 9.7194 9.7194 9.8269 9.8269 9.9663 9.9663 10.1968 10.1968 10.4575 10.4575 10.6585 10.6585 10.7977 10.7977 11.1974 11.1974 11.4507 11.4507 11.7025 11.7025 12.3006 12.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7119 0.2746 ( 15858 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7354 -4.7354 -4.7346 -4.7346 -4.5493 -4.5493 -4.5413 -4.5413 -4.5255 -4.5255 -4.5237 -4.5237 -2.6820 -2.6820 -2.6759 -2.6759 -2.6478 -2.6478 -2.6099 -2.6099 -2.5561 -2.5561 -2.5316 -2.5316 -2.4772 -2.4772 -2.4646 -2.4646 -2.4180 -2.4180 -2.3962 -2.3962 -2.3518 -2.3518 -2.3300 -2.3300 -2.2986 -2.2986 -1.8775 -1.8775 -1.8103 -1.8103 -1.6489 -1.6489 -1.6072 -1.6072 -1.3383 -1.3383 -1.1293 -1.1293 -1.1200 -1.1200 -1.1018 -1.1018 -1.0916 -1.0916 -1.0680 -1.0680 -1.0413 -1.0413 -0.9818 -0.9818 -0.9585 -0.9585 -0.8944 -0.8944 -0.7836 -0.7836 -0.6860 -0.6860 -0.5982 -0.5982 -0.4944 -0.4944 -0.4752 -0.4752 -0.4509 -0.4509 -0.4352 -0.4352 -0.4196 -0.4196 -0.4058 -0.4058 -0.3995 -0.3995 -0.3838 -0.3838 -0.3524 -0.3524 -0.3416 -0.3416 -0.3312 -0.3312 -0.3145 -0.3145 -0.2808 -0.2808 -0.1673 -0.1673 0.0730 0.0730 0.3620 0.3620 0.3932 0.3932 0.5324 0.5324 1.6327 1.6327 1.9612 1.9612 2.0720 2.0720 2.1860 2.1860 3.1287 3.1287 3.3186 3.3186 3.6949 3.6949 3.7890 3.7890 4.1568 4.1568 4.4771 4.4771 5.5072 5.5072 5.6675 5.6675 5.8121 5.8121 6.0367 6.0367 6.3447 6.3447 6.5247 6.5247 6.5947 6.5947 6.8389 6.8389 6.9509 6.9509 7.0919 7.0919 7.4695 7.4695 8.2036 8.2036 8.6879 8.6879 8.9587 8.9587 9.1290 9.1290 9.3693 9.3693 9.6755 9.6755 9.9782 9.9782 10.3847 10.3847 10.5842 10.5842 10.7832 10.7832 11.0405 11.0405 11.2928 11.2928 11.5620 11.5620 11.7719 11.7719 12.1103 12.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7119-0.2746 ( 15858 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7354 -4.7354 -4.7346 -4.7346 -4.5493 -4.5493 -4.5413 -4.5413 -4.5255 -4.5255 -4.5237 -4.5237 -2.6820 -2.6820 -2.6759 -2.6759 -2.6478 -2.6478 -2.6099 -2.6099 -2.5561 -2.5561 -2.5316 -2.5316 -2.4772 -2.4772 -2.4646 -2.4646 -2.4180 -2.4180 -2.3962 -2.3962 -2.3518 -2.3518 -2.3300 -2.3300 -2.2986 -2.2986 -1.8775 -1.8775 -1.8103 -1.8103 -1.6489 -1.6489 -1.6072 -1.6072 -1.3383 -1.3383 -1.1293 -1.1293 -1.1200 -1.1200 -1.1018 -1.1018 -1.0916 -1.0916 -1.0680 -1.0680 -1.0413 -1.0413 -0.9818 -0.9818 -0.9585 -0.9585 -0.8944 -0.8944 -0.7836 -0.7836 -0.6860 -0.6860 -0.5982 -0.5982 -0.4944 -0.4944 -0.4752 -0.4752 -0.4509 -0.4509 -0.4352 -0.4352 -0.4196 -0.4196 -0.4058 -0.4058 -0.3995 -0.3995 -0.3838 -0.3838 -0.3524 -0.3524 -0.3416 -0.3416 -0.3312 -0.3312 -0.3145 -0.3145 -0.2808 -0.2808 -0.1673 -0.1673 0.0730 0.0730 0.3620 0.3620 0.3932 0.3932 0.5324 0.5324 1.6327 1.6327 1.9612 1.9612 2.0720 2.0720 2.1860 2.1860 3.1287 3.1287 3.3186 3.3186 3.6949 3.6949 3.7890 3.7890 4.1568 4.1568 4.4771 4.4771 5.5072 5.5072 5.6675 5.6675 5.8121 5.8121 6.0367 6.0367 6.3447 6.3447 6.5247 6.5247 6.5947 6.5947 6.8389 6.8389 6.9509 6.9509 7.0919 7.0919 7.4695 7.4695 8.2036 8.2036 8.6879 8.6879 8.9587 8.9587 9.1290 9.1290 9.3693 9.3693 9.6755 9.6755 9.9782 9.9782 10.3847 10.3847 10.5842 10.5842 10.7832 10.7832 11.0405 11.0405 11.2928 11.2928 11.5620 11.5620 11.7719 11.7719 12.1103 12.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6557-0.0870 ( 15867 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7357 -4.7357 -4.7343 -4.7343 -4.5494 -4.5494 -4.5413 -4.5413 -4.5256 -4.5256 -4.5237 -4.5237 -2.6871 -2.6871 -2.6689 -2.6689 -2.6476 -2.6476 -2.6126 -2.6126 -2.5564 -2.5564 -2.5352 -2.5352 -2.4752 -2.4752 -2.4640 -2.4640 -2.4241 -2.4241 -2.3978 -2.3978 -2.3493 -2.3493 -2.3329 -2.3329 -2.2830 -2.2830 -1.8602 -1.8602 -1.8083 -1.8083 -1.6524 -1.6524 -1.6152 -1.6152 -1.3432 -1.3432 -1.1304 -1.1304 -1.1196 -1.1196 -1.1003 -1.1003 -1.0919 -1.0919 -1.0637 -1.0637 -1.0424 -1.0424 -0.9942 -0.9942 -0.9546 -0.9546 -0.8819 -0.8819 -0.7877 -0.7877 -0.6832 -0.6832 -0.5941 -0.5941 -0.4969 -0.4969 -0.4668 -0.4668 -0.4571 -0.4571 -0.4406 -0.4406 -0.4201 -0.4201 -0.4056 -0.4056 -0.3969 -0.3969 -0.3798 -0.3798 -0.3575 -0.3575 -0.3440 -0.3440 -0.3306 -0.3306 -0.3160 -0.3160 -0.2796 -0.2796 -0.0582 -0.0582 0.0297 0.0297 0.2535 0.2535 0.2991 0.2991 0.5596 0.5596 1.6922 1.6922 1.8329 1.8329 1.9545 1.9545 2.3307 2.3307 3.0600 3.0600 3.5086 3.5086 4.0287 4.0287 4.1035 4.1035 4.1984 4.1984 4.8348 4.8348 5.2164 5.2164 5.4477 5.4477 5.5687 5.5687 5.7060 5.7060 6.1011 6.1011 6.3017 6.3017 6.3907 6.3907 6.6086 6.6086 6.8611 6.8611 7.0158 7.0158 7.4505 7.4505 8.7118 8.7118 8.9358 8.9358 9.1075 9.1075 9.2376 9.2376 9.5472 9.5472 9.9682 9.9682 10.2746 10.2746 10.5016 10.5016 10.6995 10.6995 10.8616 10.8616 11.0571 11.0571 11.3804 11.3804 11.4974 11.4974 11.7839 11.7839 12.0286 12.0286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6557 0.1876 ( 15852 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7357 -4.7357 -4.7344 -4.7344 -4.5494 -4.5494 -4.5412 -4.5412 -4.5256 -4.5256 -4.5237 -4.5237 -2.6882 -2.6882 -2.6695 -2.6695 -2.6452 -2.6452 -2.6136 -2.6136 -2.5579 -2.5579 -2.5350 -2.5350 -2.4761 -2.4761 -2.4628 -2.4628 -2.4167 -2.4167 -2.3969 -2.3969 -2.3470 -2.3470 -2.3354 -2.3354 -2.2853 -2.2853 -1.8679 -1.8679 -1.8088 -1.8088 -1.6540 -1.6540 -1.6089 -1.6089 -1.3436 -1.3436 -1.1304 -1.1304 -1.1199 -1.1199 -1.1019 -1.1019 -1.0903 -1.0903 -1.0662 -1.0662 -1.0420 -1.0420 -0.9967 -0.9967 -0.9517 -0.9517 -0.8920 -0.8920 -0.7633 -0.7633 -0.6912 -0.6912 -0.6075 -0.6075 -0.4987 -0.4987 -0.4729 -0.4729 -0.4526 -0.4526 -0.4364 -0.4364 -0.4214 -0.4214 -0.4041 -0.4041 -0.3966 -0.3966 -0.3823 -0.3823 -0.3575 -0.3575 -0.3421 -0.3421 -0.3310 -0.3310 -0.3175 -0.3175 -0.2750 -0.2750 -0.0806 -0.0806 0.0437 0.0437 0.2451 0.2451 0.3398 0.3398 0.5205 0.5205 1.7088 1.7088 1.8561 1.8561 2.0421 2.0421 2.2746 2.2746 3.1613 3.1613 3.4869 3.4869 3.8410 3.8410 4.0793 4.0793 4.3418 4.3418 4.4743 4.4743 5.0162 5.0162 5.4564 5.4564 5.6165 5.6165 5.9454 5.9454 6.1231 6.1231 6.4256 6.4256 6.6699 6.6699 6.8207 6.8207 6.8851 6.8851 7.0812 7.0812 7.2623 7.2623 8.4853 8.4853 8.8277 8.8277 9.0233 9.0233 9.2084 9.2084 9.5954 9.5954 9.8255 9.8255 10.3187 10.3187 10.5095 10.5095 10.6416 10.6416 10.8741 10.8741 11.3315 11.3315 11.4742 11.4742 11.6426 11.6426 11.8324 11.8324 11.9955 11.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6557-0.3616 ( 15876 PWs) bands (ev): -4.7746 -4.7746 -4.7651 -4.7651 -4.7357 -4.7357 -4.7344 -4.7344 -4.5494 -4.5494 -4.5413 -4.5413 -4.5256 -4.5256 -4.5237 -4.5237 -2.6867 -2.6867 -2.6711 -2.6711 -2.6476 -2.6476 -2.6127 -2.6127 -2.5575 -2.5575 -2.5312 -2.5312 -2.4778 -2.4778 -2.4625 -2.4625 -2.4162 -2.4162 -2.3915 -2.3915 -2.3512 -2.3512 -2.3234 -2.3234 -2.3013 -2.3013 -1.8621 -1.8621 -1.8092 -1.8092 -1.6583 -1.6583 -1.6080 -1.6080 -1.3426 -1.3426 -1.1301 -1.1301 -1.1196 -1.1196 -1.1018 -1.1018 -1.0900 -1.0900 -1.0646 -1.0646 -1.0417 -1.0417 -0.9972 -0.9972 -0.9315 -0.9315 -0.8901 -0.8901 -0.8083 -0.8083 -0.6847 -0.6847 -0.5976 -0.5976 -0.4922 -0.4922 -0.4759 -0.4759 -0.4487 -0.4487 -0.4351 -0.4351 -0.4204 -0.4204 -0.4055 -0.4055 -0.4008 -0.4008 -0.3820 -0.3820 -0.3519 -0.3519 -0.3413 -0.3413 -0.3287 -0.3287 -0.3184 -0.3184 -0.2491 -0.2491 -0.1762 -0.1762 0.0390 0.0390 0.2268 0.2268 0.3544 0.3544 0.5895 0.5895 1.7843 1.7843 1.9561 1.9561 1.9837 1.9837 2.2850 2.2850 3.1131 3.1131 3.4598 3.4598 3.6141 3.6141 3.9925 3.9925 4.1676 4.1676 4.5493 4.5493 5.2166 5.2166 5.4494 5.4494 5.8501 5.8501 6.0480 6.0480 6.2247 6.2247 6.3238 6.3238 6.6639 6.6639 6.8235 6.8235 6.9945 6.9945 7.1390 7.1390 7.4544 7.4544 8.3063 8.3063 8.6468 8.6468 8.8749 8.8749 9.1377 9.1377 9.4687 9.4687 9.6244 9.6244 9.9477 9.9477 10.1855 10.1855 10.6030 10.6030 11.1749 11.1749 11.3449 11.3449 11.5648 11.5648 11.7819 11.7819 11.9792 11.9792 12.1134 12.1134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2717-0.1305 ( 15853 PWs) bands (ev): -4.7816 -4.7816 -4.7573 -4.7573 -4.7388 -4.7388 -4.7321 -4.7321 -4.5518 -4.5518 -4.5329 -4.5329 -4.5264 -4.5264 -4.5246 -4.5246 -2.7026 -2.7026 -2.6842 -2.6842 -2.6306 -2.6306 -2.5939 -2.5939 -2.5680 -2.5680 -2.5334 -2.5334 -2.4964 -2.4964 -2.4581 -2.4581 -2.4346 -2.4346 -2.4040 -2.4040 -2.3699 -2.3699 -2.3361 -2.3361 -2.3258 -2.3258 -2.0177 -2.0177 -1.9064 -1.9064 -1.7663 -1.7663 -1.7014 -1.7014 -1.3987 -1.3987 -1.1572 -1.1572 -1.1318 -1.1318 -1.1121 -1.1121 -1.1031 -1.1031 -1.0822 -1.0822 -1.0573 -1.0573 -1.0398 -1.0398 -1.0055 -1.0055 -0.9462 -0.9462 -0.8663 -0.8663 -0.7345 -0.7345 -0.6325 -0.6325 -0.5483 -0.5483 -0.4825 -0.4825 -0.4696 -0.4696 -0.4516 -0.4516 -0.4379 -0.4379 -0.4273 -0.4273 -0.4096 -0.4096 -0.3768 -0.3768 -0.3643 -0.3643 -0.3514 -0.3514 -0.3397 -0.3397 -0.3257 -0.3257 -0.3116 -0.3116 -0.2308 -0.2308 -0.1867 -0.1867 -0.0281 -0.0281 0.1150 0.1150 0.6023 0.6023 1.5958 1.5958 2.3128 2.3128 2.5124 2.5124 2.7514 2.7514 3.5292 3.5292 3.8825 3.8825 4.1100 4.1100 4.5560 4.5560 4.9312 4.9312 5.1347 5.1347 5.3498 5.3498 5.7835 5.7835 5.9086 5.9086 6.2062 6.2062 6.3740 6.3740 6.6457 6.6457 6.8148 6.8148 6.9932 6.9932 7.1482 7.1482 7.4486 7.4486 7.8675 7.8675 8.6412 8.6412 9.0021 9.0021 9.4544 9.4544 9.5249 9.5249 9.8040 9.8040 9.9578 9.9578 10.1090 10.1090 10.2814 10.2814 10.4798 10.4798 10.6790 10.6790 10.7409 10.7409 10.8937 10.8937 11.1680 11.1680 11.4236 11.4236 11.5993 11.5993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2717 0.1441 ( 15836 PWs) bands (ev): -4.7816 -4.7816 -4.7572 -4.7572 -4.7388 -4.7388 -4.7321 -4.7321 -4.5519 -4.5519 -4.5328 -4.5328 -4.5264 -4.5264 -4.5245 -4.5245 -2.7007 -2.7007 -2.6843 -2.6843 -2.6319 -2.6319 -2.5965 -2.5965 -2.5666 -2.5666 -2.5372 -2.5372 -2.4850 -2.4850 -2.4588 -2.4588 -2.4437 -2.4437 -2.4045 -2.4045 -2.3715 -2.3715 -2.3333 -2.3333 -2.3168 -2.3168 -2.0256 -2.0256 -1.9065 -1.9065 -1.7653 -1.7653 -1.7067 -1.7067 -1.3965 -1.3965 -1.1549 -1.1549 -1.1312 -1.1312 -1.1137 -1.1137 -1.1037 -1.1037 -1.0809 -1.0809 -1.0582 -1.0582 -1.0445 -1.0445 -1.0203 -1.0203 -0.9418 -0.9418 -0.8459 -0.8459 -0.7288 -0.7288 -0.6361 -0.6361 -0.5521 -0.5521 -0.4932 -0.4932 -0.4685 -0.4685 -0.4537 -0.4537 -0.4372 -0.4372 -0.4245 -0.4245 -0.4108 -0.4108 -0.3786 -0.3786 -0.3633 -0.3633 -0.3477 -0.3477 -0.3395 -0.3395 -0.3269 -0.3269 -0.3143 -0.3143 -0.2384 -0.2384 -0.1932 -0.1932 0.0064 0.0064 0.1154 0.1154 0.5999 0.5999 1.6801 1.6801 2.1513 2.1513 2.5667 2.5667 2.6834 2.6834 3.5593 3.5593 3.7537 3.7537 4.3140 4.3140 4.5862 4.5862 4.9202 4.9202 5.1788 5.1788 5.4112 5.4112 5.8175 5.8175 5.9581 5.9581 6.1601 6.1601 6.4552 6.4552 6.6138 6.6138 6.7214 6.7214 6.9423 6.9423 7.1152 7.1152 7.3039 7.3039 7.5729 7.5729 8.8259 8.8259 9.0748 9.0748 9.3074 9.3074 9.6438 9.6438 9.7471 9.7471 9.8808 9.8808 10.2264 10.2264 10.4858 10.4858 10.5684 10.5684 10.7118 10.7118 10.9018 10.9018 11.0164 11.0164 11.3351 11.3351 11.4683 11.4683 11.6322 11.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2717-0.4051 ( 15830 PWs) bands (ev): -4.7815 -4.7815 -4.7573 -4.7573 -4.7388 -4.7388 -4.7321 -4.7321 -4.5518 -4.5518 -4.5329 -4.5329 -4.5263 -4.5263 -4.5246 -4.5246 -2.7027 -2.7027 -2.6851 -2.6851 -2.6308 -2.6308 -2.5915 -2.5915 -2.5664 -2.5664 -2.5326 -2.5326 -2.4869 -2.4869 -2.4521 -2.4521 -2.4218 -2.4218 -2.4056 -2.4056 -2.3722 -2.3722 -2.3391 -2.3391 -2.3234 -2.3234 -2.0572 -2.0572 -1.9078 -1.9078 -1.7739 -1.7739 -1.6959 -1.6959 -1.3966 -1.3966 -1.1563 -1.1563 -1.1310 -1.1310 -1.1114 -1.1114 -1.1051 -1.1051 -1.0851 -1.0851 -1.0571 -1.0571 -1.0389 -1.0389 -1.0123 -1.0123 -0.9498 -0.9498 -0.8877 -0.8877 -0.7335 -0.7335 -0.6270 -0.6270 -0.5458 -0.5458 -0.4972 -0.4972 -0.4706 -0.4706 -0.4504 -0.4504 -0.4396 -0.4396 -0.4262 -0.4262 -0.4107 -0.4107 -0.3763 -0.3763 -0.3619 -0.3619 -0.3471 -0.3471 -0.3356 -0.3356 -0.3263 -0.3263 -0.3162 -0.3162 -0.3028 -0.3028 -0.2196 -0.2196 0.1586 0.1586 0.2697 0.2697 0.4819 0.4819 1.7487 1.7487 2.0231 2.0231 2.4336 2.4336 2.7786 2.7786 3.4549 3.4549 3.7805 3.7805 4.2725 4.2725 4.5216 4.5216 4.9291 4.9291 5.3946 5.3946 5.5178 5.5178 5.6143 5.6143 6.0037 6.0037 6.2234 6.2234 6.5321 6.5321 6.7320 6.7320 6.8196 6.8196 7.0497 7.0497 7.2295 7.2295 7.3195 7.3195 7.5219 7.5219 8.4680 8.4680 8.6772 8.6772 9.2976 9.2976 9.6189 9.6189 9.8893 9.8893 9.9968 9.9968 10.0702 10.0702 10.3008 10.3008 10.4566 10.4566 10.5994 10.5994 10.7466 10.7466 10.9894 10.9894 11.2927 11.2927 11.5235 11.5235 11.5770 11.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1124-0.1740 ( 15842 PWs) bands (ev): -4.7838 -4.7838 -4.7533 -4.7533 -4.7424 -4.7424 -4.7304 -4.7304 -4.5515 -4.5515 -4.5303 -4.5303 -4.5269 -4.5269 -4.5244 -4.5244 -2.7161 -2.7161 -2.6815 -2.6815 -2.6322 -2.6322 -2.5836 -2.5836 -2.5452 -2.5452 -2.5329 -2.5329 -2.5252 -2.5252 -2.4563 -2.4563 -2.4405 -2.4405 -2.4088 -2.4088 -2.3630 -2.3630 -2.3344 -2.3344 -2.3219 -2.3219 -2.1195 -2.1195 -2.0273 -2.0273 -1.8875 -1.8875 -1.7436 -1.7436 -1.4659 -1.4659 -1.1643 -1.1643 -1.1463 -1.1463 -1.1033 -1.1033 -1.0947 -1.0947 -1.0845 -1.0845 -1.0793 -1.0793 -1.0352 -1.0352 -0.9958 -0.9958 -0.9608 -0.9608 -0.9218 -0.9218 -0.7583 -0.7583 -0.7029 -0.7029 -0.5595 -0.5595 -0.4945 -0.4945 -0.4688 -0.4688 -0.4571 -0.4571 -0.4337 -0.4337 -0.4247 -0.4247 -0.4202 -0.4202 -0.3903 -0.3903 -0.3606 -0.3606 -0.3497 -0.3497 -0.3352 -0.3352 -0.3242 -0.3242 -0.3120 -0.3120 -0.2931 -0.2931 -0.2644 -0.2644 -0.1824 -0.1824 0.0803 0.0803 0.4331 0.4331 1.7468 1.7468 2.4478 2.4478 2.5798 2.5798 2.8948 2.8948 3.6837 3.6837 4.0202 4.0202 4.7520 4.7520 4.9539 4.9539 5.3377 5.3377 5.3775 5.3775 5.7257 5.7257 5.9067 5.9067 6.3833 6.3833 6.5997 6.5997 6.7796 6.7796 7.0951 7.0951 7.2630 7.2630 7.3430 7.3430 7.5630 7.5630 7.7660 7.7660 7.9486 7.9486 8.2706 8.2706 8.7190 8.7190 8.9027 8.9027 9.0599 9.0599 9.3190 9.3190 9.4359 9.4359 9.5149 9.5149 10.1145 10.1145 10.2895 10.2895 10.5774 10.5774 10.6927 10.6927 10.8128 10.8128 11.0335 11.0335 11.3390 11.3390 11.4379 11.4379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1124 0.1006 ( 15857 PWs) bands (ev): -4.7838 -4.7838 -4.7533 -4.7533 -4.7424 -4.7424 -4.7304 -4.7304 -4.5515 -4.5515 -4.5301 -4.5301 -4.5269 -4.5269 -4.5243 -4.5243 -2.7136 -2.7136 -2.6799 -2.6799 -2.6352 -2.6352 -2.5866 -2.5866 -2.5560 -2.5560 -2.5337 -2.5337 -2.5225 -2.5225 -2.4536 -2.4536 -2.4379 -2.4379 -2.4063 -2.4063 -2.3662 -2.3662 -2.3336 -2.3336 -2.3232 -2.3232 -2.1384 -2.1384 -1.9890 -1.9890 -1.8479 -1.8479 -1.7979 -1.7979 -1.4603 -1.4603 -1.1592 -1.1592 -1.1499 -1.1499 -1.1003 -1.1003 -1.0962 -1.0962 -1.0890 -1.0890 -1.0731 -1.0731 -1.0438 -1.0438 -0.9990 -0.9990 -0.9318 -0.9318 -0.9012 -0.9012 -0.8110 -0.8110 -0.6912 -0.6912 -0.5625 -0.5625 -0.5052 -0.5052 -0.4710 -0.4710 -0.4564 -0.4564 -0.4357 -0.4357 -0.4288 -0.4288 -0.4143 -0.4143 -0.3843 -0.3843 -0.3673 -0.3673 -0.3475 -0.3475 -0.3358 -0.3358 -0.3305 -0.3305 -0.3141 -0.3141 -0.2934 -0.2934 -0.2304 -0.2304 -0.1929 -0.1929 0.0082 0.0082 0.5174 0.5174 1.7660 1.7660 2.1925 2.1925 2.8475 2.8475 2.9444 2.9444 3.6974 3.6974 3.9523 3.9523 4.4464 4.4464 5.1796 5.1796 5.3144 5.3144 5.5004 5.5004 5.6090 5.6090 5.8776 5.8776 6.3001 6.3001 6.6190 6.6190 6.9723 6.9723 7.1891 7.1891 7.3244 7.3244 7.4426 7.4426 7.6468 7.6468 7.7724 7.7724 8.1003 8.1003 8.3423 8.3423 8.3651 8.3651 8.5742 8.5742 8.9645 8.9645 9.1228 9.1228 9.5140 9.5140 9.6284 9.6284 9.7776 9.7776 10.2421 10.2421 10.4701 10.4701 10.5886 10.5886 10.8281 10.8281 11.0362 11.0362 11.3812 11.3812 11.5571 11.5571 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 0.9340 0.9340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1124-0.4486 ( 15866 PWs) bands (ev): -4.7838 -4.7838 -4.7533 -4.7533 -4.7424 -4.7424 -4.7304 -4.7304 -4.5515 -4.5515 -4.5302 -4.5302 -4.5269 -4.5269 -4.5244 -4.5244 -2.7136 -2.7136 -2.6812 -2.6812 -2.6362 -2.6362 -2.5733 -2.5733 -2.5484 -2.5484 -2.5329 -2.5329 -2.5157 -2.5157 -2.4538 -2.4538 -2.4379 -2.4379 -2.4026 -2.4026 -2.3668 -2.3668 -2.3344 -2.3344 -2.3236 -2.3236 -2.1635 -2.1635 -2.0216 -2.0216 -1.8740 -1.8740 -1.7560 -1.7560 -1.4612 -1.4612 -1.1606 -1.1606 -1.1495 -1.1495 -1.1014 -1.1014 -1.0953 -1.0953 -1.0901 -1.0901 -1.0750 -1.0750 -1.0315 -1.0315 -1.0115 -1.0115 -0.9780 -0.9780 -0.8916 -0.8916 -0.7799 -0.7799 -0.6935 -0.6935 -0.5593 -0.5593 -0.5083 -0.5083 -0.4729 -0.4729 -0.4566 -0.4566 -0.4357 -0.4357 -0.4277 -0.4277 -0.4186 -0.4186 -0.3865 -0.3865 -0.3653 -0.3653 -0.3509 -0.3509 -0.3378 -0.3378 -0.3289 -0.3289 -0.3157 -0.3157 -0.3106 -0.3106 -0.2797 -0.2797 -0.0295 -0.0295 0.0871 0.0871 0.4122 0.4122 1.8052 1.8052 2.0542 2.0542 2.7250 2.7250 3.0330 3.0330 3.6423 3.6423 4.1558 4.1558 4.4709 4.4709 4.9886 4.9886 5.3676 5.3676 5.4584 5.4584 5.7344 5.7344 6.0651 6.0651 6.3618 6.3618 6.6743 6.6743 6.8955 6.8955 7.0839 7.0839 7.2584 7.2584 7.4475 7.4475 7.5624 7.5624 7.7239 7.7239 7.8228 7.8228 8.3090 8.3090 8.5332 8.5332 8.7255 8.7255 8.9821 8.9821 9.2397 9.2397 9.4710 9.4710 9.6703 9.6703 9.8329 9.8329 10.2321 10.2321 10.2849 10.2849 10.6542 10.6542 10.7582 10.7582 10.9666 10.9666 11.2280 11.2280 11.4636 11.4636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.4238-0.0000 ( 15860 PWs) bands (ev): -4.7815 -4.7815 -4.7573 -4.7573 -4.7389 -4.7389 -4.7321 -4.7321 -4.5519 -4.5519 -4.5328 -4.5328 -4.5264 -4.5264 -4.5245 -4.5245 -2.6992 -2.6992 -2.6891 -2.6891 -2.6289 -2.6289 -2.5914 -2.5914 -2.5707 -2.5707 -2.5301 -2.5301 -2.4832 -2.4832 -2.4551 -2.4551 -2.4192 -2.4192 -2.3860 -2.3860 -2.3652 -2.3652 -2.3405 -2.3405 -2.3261 -2.3261 -1.9845 -1.9845 -1.9480 -1.9480 -1.7917 -1.7917 -1.7047 -1.7047 -1.4131 -1.4131 -1.1582 -1.1582 -1.1312 -1.1312 -1.1089 -1.1089 -1.1021 -1.1021 -1.0840 -1.0840 -1.0576 -1.0576 -1.0349 -1.0349 -0.9968 -0.9968 -0.9622 -0.9622 -0.8972 -0.8972 -0.7420 -0.7420 -0.6317 -0.6317 -0.5518 -0.5518 -0.4829 -0.4829 -0.4694 -0.4694 -0.4501 -0.4501 -0.4433 -0.4433 -0.4246 -0.4246 -0.4136 -0.4136 -0.3732 -0.3732 -0.3615 -0.3615 -0.3462 -0.3462 -0.3292 -0.3292 -0.3198 -0.3198 -0.3154 -0.3154 -0.2857 -0.2857 -0.1761 -0.1761 -0.1584 -0.1584 0.2567 0.2567 0.4903 0.4903 1.9796 1.9796 2.2287 2.2287 2.4068 2.4068 2.9037 2.9037 3.6401 3.6401 3.9292 3.9292 4.2057 4.2057 4.4102 4.4102 4.7821 4.7821 5.0536 5.0536 5.5558 5.5558 5.7607 5.7607 5.8386 5.8386 6.0659 6.0659 6.1840 6.1840 6.5804 6.5804 6.7171 6.7171 6.7858 6.7858 7.2924 7.2924 7.4380 7.4380 7.7373 7.7373 8.5151 8.5151 8.8861 8.8861 9.4719 9.4719 9.7038 9.7038 9.8487 9.8487 10.0593 10.0593 10.3135 10.3135 10.4321 10.4321 10.5589 10.5589 10.7547 10.7547 10.9052 10.9052 11.1396 11.1396 11.2405 11.2405 11.4311 11.4311 11.6819 11.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.4238 0.2746 ( 15843 PWs) bands (ev): -4.7816 -4.7816 -4.7573 -4.7573 -4.7389 -4.7389 -4.7320 -4.7320 -4.5519 -4.5519 -4.5328 -4.5328 -4.5264 -4.5264 -4.5245 -4.5245 -2.6980 -2.6980 -2.6874 -2.6874 -2.6306 -2.6306 -2.5944 -2.5944 -2.5691 -2.5691 -2.5344 -2.5344 -2.4708 -2.4708 -2.4538 -2.4538 -2.4257 -2.4257 -2.4029 -2.4029 -2.3715 -2.3715 -2.3329 -2.3329 -2.3119 -2.3119 -1.9720 -1.9720 -1.9584 -1.9584 -1.7864 -1.7864 -1.7179 -1.7179 -1.4105 -1.4105 -1.1558 -1.1558 -1.1308 -1.1308 -1.1094 -1.1094 -1.1042 -1.1042 -1.0826 -1.0826 -1.0593 -1.0593 -1.0423 -1.0423 -0.9950 -0.9950 -0.9779 -0.9779 -0.8693 -0.8693 -0.7342 -0.7342 -0.6402 -0.6402 -0.5520 -0.5520 -0.4961 -0.4961 -0.4693 -0.4693 -0.4515 -0.4515 -0.4424 -0.4424 -0.4257 -0.4257 -0.4108 -0.4108 -0.3754 -0.3754 -0.3619 -0.3619 -0.3461 -0.3461 -0.3332 -0.3332 -0.3229 -0.3229 -0.3091 -0.3091 -0.2826 -0.2826 -0.2149 -0.2149 -0.0431 -0.0431 0.1340 0.1340 0.5604 0.5604 1.9684 1.9684 2.2427 2.2427 2.4562 2.4562 2.7332 2.7332 3.6130 3.6130 4.0223 4.0223 4.2986 4.2986 4.3595 4.3595 4.8854 4.8854 5.1152 5.1152 5.3751 5.3751 5.8606 5.8606 6.0258 6.0258 6.1438 6.1438 6.2397 6.2397 6.4173 6.4173 6.5533 6.5533 6.8843 6.8843 7.0645 7.0645 7.2482 7.2482 7.4921 7.4921 8.7619 8.7619 9.0584 9.0584 9.3536 9.3536 9.7059 9.7059 9.9579 9.9579 10.2475 10.2475 10.3451 10.3451 10.4421 10.4421 10.6656 10.6656 10.8283 10.8283 11.0098 11.0098 11.1447 11.1447 11.3457 11.3457 11.5362 11.5362 11.6531 11.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.4238-0.2746 ( 15843 PWs) bands (ev): -4.7816 -4.7816 -4.7573 -4.7573 -4.7389 -4.7389 -4.7320 -4.7320 -4.5519 -4.5519 -4.5328 -4.5328 -4.5264 -4.5264 -4.5245 -4.5245 -2.6980 -2.6980 -2.6874 -2.6874 -2.6306 -2.6306 -2.5944 -2.5944 -2.5691 -2.5691 -2.5344 -2.5344 -2.4708 -2.4708 -2.4538 -2.4538 -2.4257 -2.4257 -2.4029 -2.4029 -2.3715 -2.3715 -2.3329 -2.3329 -2.3119 -2.3119 -1.9720 -1.9720 -1.9584 -1.9584 -1.7864 -1.7864 -1.7179 -1.7179 -1.4105 -1.4105 -1.1558 -1.1558 -1.1308 -1.1308 -1.1094 -1.1094 -1.1042 -1.1042 -1.0826 -1.0826 -1.0593 -1.0593 -1.0423 -1.0423 -0.9950 -0.9950 -0.9779 -0.9779 -0.8693 -0.8693 -0.7342 -0.7342 -0.6402 -0.6402 -0.5520 -0.5520 -0.4961 -0.4961 -0.4693 -0.4693 -0.4515 -0.4515 -0.4424 -0.4424 -0.4257 -0.4257 -0.4108 -0.4108 -0.3754 -0.3754 -0.3619 -0.3619 -0.3461 -0.3461 -0.3332 -0.3332 -0.3229 -0.3229 -0.3091 -0.3091 -0.2826 -0.2826 -0.2149 -0.2149 -0.0431 -0.0431 0.1340 0.1340 0.5604 0.5604 1.9684 1.9684 2.2427 2.2427 2.4562 2.4562 2.7332 2.7332 3.6130 3.6130 4.0223 4.0223 4.2986 4.2986 4.3595 4.3595 4.8854 4.8854 5.1152 5.1152 5.3751 5.3751 5.8606 5.8606 6.0258 6.0258 6.1438 6.1438 6.2397 6.2397 6.4173 6.4173 6.5533 6.5533 6.8843 6.8843 7.0645 7.0645 7.2482 7.2482 7.4921 7.4921 8.7619 8.7619 9.0584 9.0584 9.3536 9.3536 9.7059 9.7059 9.9579 9.9579 10.2475 10.2475 10.3451 10.3451 10.4421 10.4421 10.6656 10.6656 10.8283 10.8283 11.0098 11.0098 11.1447 11.1447 11.3457 11.3457 11.5362 11.5362 11.6531 11.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.0398-0.0435 ( 15874 PWs) bands (ev): -4.7746 -4.7746 -4.7651 -4.7651 -4.7359 -4.7359 -4.7341 -4.7341 -4.5495 -4.5495 -4.5412 -4.5412 -4.5256 -4.5256 -4.5237 -4.5237 -2.6907 -2.6907 -2.6648 -2.6648 -2.6452 -2.6452 -2.6198 -2.6198 -2.5580 -2.5580 -2.5326 -2.5326 -2.4845 -2.4845 -2.4592 -2.4592 -2.4220 -2.4220 -2.3904 -2.3904 -2.3489 -2.3489 -2.3229 -2.3229 -2.2751 -2.2751 -1.8497 -1.8497 -1.8058 -1.8058 -1.6560 -1.6560 -1.6202 -1.6202 -1.3498 -1.3498 -1.1320 -1.1320 -1.1187 -1.1187 -1.1007 -1.1007 -1.0882 -1.0882 -1.0574 -1.0574 -1.0443 -1.0443 -1.0057 -1.0057 -0.9307 -0.9307 -0.8660 -0.8660 -0.8275 -0.8275 -0.6852 -0.6852 -0.5916 -0.5916 -0.4945 -0.4945 -0.4677 -0.4677 -0.4553 -0.4553 -0.4376 -0.4376 -0.4178 -0.4178 -0.4064 -0.4064 -0.4021 -0.4021 -0.3774 -0.3774 -0.3523 -0.3523 -0.3432 -0.3432 -0.3340 -0.3340 -0.3168 -0.3168 -0.2152 -0.2152 -0.0729 -0.0729 -0.0059 -0.0059 0.0911 0.0911 0.1770 0.1770 0.6429 0.6429 1.7656 1.7656 1.8673 1.8673 2.0459 2.0459 2.3681 2.3681 3.2704 3.2704 3.6486 3.6486 3.8462 3.8462 4.2155 4.2155 4.3583 4.3583 4.5186 4.5186 5.0079 5.0079 5.3051 5.3051 5.6228 5.6228 5.9681 5.9681 6.1868 6.1868 6.2931 6.2931 6.3925 6.3925 6.4946 6.4946 6.6749 6.6749 6.8408 6.8408 7.0423 7.0423 8.2987 8.2987 9.0782 9.0782 9.3339 9.3339 9.6281 9.6281 9.8700 9.8700 10.0558 10.0558 10.2746 10.2746 10.5478 10.5478 10.7726 10.7726 11.0282 11.0282 11.1656 11.1656 11.3410 11.3410 11.6859 11.6859 11.8227 11.8227 12.0538 12.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.0398 0.2311 ( 15861 PWs) bands (ev): -4.7746 -4.7746 -4.7650 -4.7650 -4.7359 -4.7359 -4.7341 -4.7341 -4.5495 -4.5495 -4.5412 -4.5412 -4.5257 -4.5257 -4.5237 -4.5237 -2.6919 -2.6919 -2.6648 -2.6648 -2.6435 -2.6435 -2.6202 -2.6202 -2.5589 -2.5589 -2.5340 -2.5340 -2.4812 -2.4812 -2.4609 -2.4609 -2.4141 -2.4141 -2.3901 -2.3901 -2.3475 -2.3475 -2.3262 -2.3262 -2.2797 -2.2797 -1.8467 -1.8467 -1.8066 -1.8066 -1.6630 -1.6630 -1.6155 -1.6155 -1.3504 -1.3504 -1.1321 -1.1321 -1.1189 -1.1189 -1.1017 -1.1017 -1.0882 -1.0882 -1.0606 -1.0606 -1.0442 -1.0442 -1.0021 -1.0021 -0.9352 -0.9352 -0.8719 -0.8719 -0.8130 -0.8130 -0.6841 -0.6841 -0.6062 -0.6062 -0.4955 -0.4955 -0.4741 -0.4741 -0.4491 -0.4491 -0.4354 -0.4354 -0.4218 -0.4218 -0.4055 -0.4055 -0.3987 -0.3987 -0.3767 -0.3767 -0.3589 -0.3589 -0.3418 -0.3418 -0.3307 -0.3307 -0.3180 -0.3180 -0.2081 -0.2081 -0.1056 -0.1056 -0.0343 -0.0343 0.1264 0.1264 0.2487 0.2487 0.5912 0.5912 1.7464 1.7464 1.8425 1.8425 2.1605 2.1605 2.3684 2.3684 3.3618 3.3618 3.5837 3.5837 3.8332 3.8332 4.0264 4.0264 4.2630 4.2630 4.6139 4.6139 5.0366 5.0366 5.5170 5.5170 5.6337 5.6337 5.7952 5.7952 5.9869 5.9869 6.0599 6.0599 6.2362 6.2362 6.4301 6.4301 6.9921 6.9921 7.2042 7.2042 7.4929 7.4929 8.4594 8.4594 8.8765 8.8765 9.1748 9.1748 9.4582 9.4582 9.7518 9.7518 9.9392 9.9392 10.2130 10.2130 10.3692 10.3692 10.6692 10.6692 10.9713 10.9713 11.3553 11.3553 11.5103 11.5103 11.8323 11.8323 12.0125 12.0125 12.1359 12.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.0398-0.3181 ( 15862 PWs) bands (ev): -4.7747 -4.7747 -4.7649 -4.7649 -4.7359 -4.7359 -4.7341 -4.7341 -4.5495 -4.5495 -4.5412 -4.5412 -4.5257 -4.5257 -4.5237 -4.5237 -2.6927 -2.6927 -2.6626 -2.6626 -2.6445 -2.6445 -2.6196 -2.6196 -2.5580 -2.5580 -2.5379 -2.5379 -2.4778 -2.4778 -2.4621 -2.4621 -2.4145 -2.4145 -2.3939 -2.3939 -2.3463 -2.3463 -2.3314 -2.3314 -2.2713 -2.2713 -1.8493 -1.8493 -1.8066 -1.8066 -1.6622 -1.6622 -1.6151 -1.6151 -1.3510 -1.3510 -1.1324 -1.1324 -1.1189 -1.1189 -1.1018 -1.1018 -1.0879 -1.0879 -1.0643 -1.0643 -1.0441 -1.0441 -0.9928 -0.9928 -0.9570 -0.9570 -0.8735 -0.8735 -0.7904 -0.7904 -0.6760 -0.6760 -0.6166 -0.6166 -0.4983 -0.4983 -0.4718 -0.4718 -0.4511 -0.4511 -0.4371 -0.4371 -0.4230 -0.4230 -0.4052 -0.4052 -0.3959 -0.3959 -0.3754 -0.3754 -0.3624 -0.3624 -0.3444 -0.3444 -0.3297 -0.3297 -0.3172 -0.3172 -0.2381 -0.2381 -0.0854 -0.0854 0.0824 0.0824 0.1257 0.1257 0.1989 0.1989 0.5272 0.5272 1.6827 1.6827 1.8585 1.8585 2.1143 2.1143 2.4234 2.4234 3.3725 3.3725 3.6473 3.6473 3.8696 3.8696 4.1334 4.1334 4.3346 4.3346 4.6689 4.6689 5.0171 5.0171 5.2319 5.2319 5.4916 5.4916 5.7106 5.7106 5.9399 5.9399 6.1572 6.1572 6.3946 6.3946 6.6048 6.6048 6.7507 6.7507 7.0211 7.0211 7.3968 7.3968 8.7043 8.7043 9.0160 9.0160 9.4049 9.4049 9.5549 9.5549 9.8228 9.8228 10.0247 10.0247 10.1519 10.1519 10.4473 10.4473 10.8018 10.8018 10.8866 10.8866 11.1532 11.1532 11.4384 11.4384 11.6236 11.6236 11.8450 11.8450 12.0082 12.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1363 ev ! total energy = -1187.59417520 Ry Harris-Foulkes estimate = -1187.59417521 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -354.61014125 Ry hartree contribution = 290.53977872 Ry xc contribution = -339.53003522 Ry ewald contribution = -783.99374552 Ry smearing contrib. (-TS) = -0.00003194 Ry convergence has been achieved in 76 iterations Writing output data file Tl2xCdSbx3.save init_run : 39.00s CPU 25.90s WALL ( 1 calls) electrons : 7729.39s CPU 5228.02s WALL ( 1 calls) Called by init_run: wfcinit : 34.04s CPU 22.06s WALL ( 1 calls) potinit : 0.84s CPU 0.75s WALL ( 1 calls) Called by electrons: c_bands : 4990.41s CPU 3779.93s WALL ( 77 calls) sum_band : 2605.94s CPU 1367.49s WALL ( 77 calls) v_of_rho : 11.08s CPU 5.91s WALL ( 77 calls) v_h : 0.85s CPU 0.45s WALL ( 77 calls) v_xc : 10.23s CPU 5.45s WALL ( 77 calls) newd : 108.30s CPU 65.02s WALL ( 77 calls) mix_rho : 5.89s CPU 3.24s WALL ( 77 calls) Called by c_bands: init_us_2 : 13.62s CPU 7.36s WALL ( 5890 calls) cegterg : 4770.39s CPU 3624.71s WALL ( 2926 calls) Called by sum_band: sum_band:bec : 195.40s CPU 99.02s WALL ( 2926 calls) addusdens : 93.54s CPU 59.92s WALL ( 77 calls) Called by *egterg: h_psi : 3634.95s CPU 2499.71s WALL ( 10985 calls) s_psi : 272.94s CPU 272.58s WALL ( 10985 calls) g_psi : 1.84s CPU 2.05s WALL ( 8021 calls) cdiaghg : 532.07s CPU 533.62s WALL ( 10909 calls) cegterg:over : 117.03s CPU 116.70s WALL ( 8021 calls) cegterg:upda : 81.06s CPU 80.96s WALL ( 8021 calls) cegterg:last : 39.43s CPU 39.21s WALL ( 2964 calls) cdiaghg:chol : 25.82s CPU 26.38s WALL ( 10909 calls) cdiaghg:inve : 19.92s CPU 20.15s WALL ( 10909 calls) cdiaghg:para : 42.64s CPU 43.51s WALL ( 21818 calls) Called by h_psi: h_psi:vloc : 3217.29s CPU 2092.38s WALL ( 10985 calls) h_psi:vnl : 410.85s CPU 402.45s WALL ( 10985 calls) add_vuspsi : 199.94s CPU 200.41s WALL ( 10985 calls) General routines calbec : 411.37s CPU 304.34s WALL ( 13911 calls) fft : 37.47s CPU 20.10s WALL ( 2381 calls) ffts : 1.61s CPU 0.85s WALL ( 616 calls) fftw : 3700.49s CPU 2229.79s WALL ( 6152620 calls) interpolate : 7.39s CPU 4.03s WALL ( 616 calls) Parallel routines fft_scatter : 1770.20s CPU 1209.29s WALL ( 6155617 calls) PWSCF : 2h 9m CPU 1h28m WALL This run was terminated on: 16:34:58 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=