Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:45:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 6 2081 911 136 Max 39 22 7 2087 930 142 Sum 2675 1547 437 149999 66267 10051 bravais-lattice index = 14 lattice parameter (alat) = 10.0481 a.u. unit-cell volume = 1522.9476 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.048051 celldm(2)= 1.024317 celldm(3)= 1.465565 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.024317 0.000000 ) a(3) = ( 0.000000 0.000000 1.465565 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.976260 -0.000000 ) b(3) = ( 0.000000 0.000000 0.682331 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Fe 8.00 55.84500 Fe( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7327823 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5121587 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7327823 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5121587 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7327823 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5121587 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7327823 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5121587 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2274436), wk = 0.0416667 k( 3) = ( 0.0000000 0.2440650 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2440650 0.2274436), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4881300 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4881300 0.2274436), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2274436), wk = 0.0833333 k( 9) = ( 0.2500000 0.2440650 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2440650 0.2274436), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4881300 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4881300 0.2274436), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2274436), wk = 0.0416667 k( 15) = ( -0.5000000 0.2440650 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2440650 0.2274436), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4881300 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4881300 0.2274436), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 149999 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 66267 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 248, 188) NL pseudopotentials 0.83 Mb ( 124, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2083) G-vector shells 0.01 Mb ( 1033) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 248, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 2.52 Mb ( 440, 2, 188) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 155.98991, renormalised to 156.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 62.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.8 secs total energy = -1094.64842749 Ry Harris-Foulkes estimate = -1100.11139627 Ry estimated scf accuracy < 6.93892947 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 3.1 total cpu time spent up to now is 35.7 secs total energy = -1090.33763232 Ry Harris-Foulkes estimate = -1111.77131721 Ry estimated scf accuracy < 83.54030820 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 3.5 total cpu time spent up to now is 51.8 secs total energy = -1097.06520236 Ry Harris-Foulkes estimate = -1100.17088984 Ry estimated scf accuracy < 43.01910340 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 70.7 secs total energy = -1032.19767998 Ry Harris-Foulkes estimate = -1161.18082848 Ry estimated scf accuracy < 103467.96432335 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 6.2 total cpu time spent up to now is 86.0 secs total energy = -1098.96878680 Ry Harris-Foulkes estimate = -1098.60191730 Ry estimated scf accuracy < 0.38915342 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 7.0 total cpu time spent up to now is 105.1 secs total energy = -1099.07881790 Ry Harris-Foulkes estimate = -1099.02992594 Ry estimated scf accuracy < 0.38857468 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 2.6 total cpu time spent up to now is 116.9 secs total energy = -1099.02191103 Ry Harris-Foulkes estimate = -1099.14448712 Ry estimated scf accuracy < 4.52254910 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 128.5 secs total energy = -1099.08689807 Ry Harris-Foulkes estimate = -1099.10737227 Ry estimated scf accuracy < 0.62995911 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 137.9 secs total energy = -1099.09413124 Ry Harris-Foulkes estimate = -1099.09642801 Ry estimated scf accuracy < 0.58820056 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 147.4 secs total energy = -1099.09434695 Ry Harris-Foulkes estimate = -1099.09563627 Ry estimated scf accuracy < 0.54107221 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 156.8 secs total energy = -1099.09395736 Ry Harris-Foulkes estimate = -1099.09484012 Ry estimated scf accuracy < 0.47873738 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 166.2 secs total energy = -1099.09373252 Ry Harris-Foulkes estimate = -1099.09427818 Ry estimated scf accuracy < 0.42440195 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 175.7 secs total energy = -1099.08091737 Ry Harris-Foulkes estimate = -1099.09387522 Ry estimated scf accuracy < 0.38931278 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 186.1 secs total energy = -1099.08600387 Ry Harris-Foulkes estimate = -1099.08984766 Ry estimated scf accuracy < 0.01308467 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 5.3 total cpu time spent up to now is 199.5 secs total energy = -1099.08749646 Ry Harris-Foulkes estimate = -1099.08778785 Ry estimated scf accuracy < 0.00337263 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.16E-06, avg # of iterations = 5.5 total cpu time spent up to now is 213.2 secs total energy = -1099.08768996 Ry Harris-Foulkes estimate = -1099.08770940 Ry estimated scf accuracy < 0.00007533 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 4.7 total cpu time spent up to now is 236.8 secs total energy = -1099.08777741 Ry Harris-Foulkes estimate = -1099.08778883 Ry estimated scf accuracy < 0.00009569 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 247.4 secs total energy = -1099.08777544 Ry Harris-Foulkes estimate = -1099.08778321 Ry estimated scf accuracy < 0.00009048 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 257.9 secs total energy = -1099.08777924 Ry Harris-Foulkes estimate = -1099.08777990 Ry estimated scf accuracy < 0.00001139 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 270.2 secs total energy = -1099.08778024 Ry Harris-Foulkes estimate = -1099.08778053 Ry estimated scf accuracy < 0.00000128 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 282.5 secs total energy = -1099.08778036 Ry Harris-Foulkes estimate = -1099.08778047 Ry estimated scf accuracy < 0.00000039 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 2.6 total cpu time spent up to now is 294.2 secs total energy = -1099.08778040 Ry Harris-Foulkes estimate = -1099.08778042 Ry estimated scf accuracy < 0.00000013 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-11, avg # of iterations = 2.3 total cpu time spent up to now is 305.7 secs total energy = -1099.08778040 Ry Harris-Foulkes estimate = -1099.08778042 Ry estimated scf accuracy < 0.00000025 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 317.0 secs total energy = -1099.08778041 Ry Harris-Foulkes estimate = -1099.08778042 Ry estimated scf accuracy < 0.00000014 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 327.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8295 PWs) bands (ev): -8.8651 -8.8651 -8.1270 -8.1270 -7.8739 -7.8739 -7.7401 -7.7401 -7.6280 -7.6280 -7.5055 -7.5055 -7.4730 -7.4730 -7.4475 -7.4475 -7.4016 -7.4016 -7.3877 -7.3877 -7.3471 -7.3471 -7.2556 -7.2556 -1.4622 -1.4622 -1.4505 -1.4505 -1.3175 -1.3175 -1.2779 -1.2779 -1.2678 -1.2678 -1.0853 -1.0853 -1.0827 -1.0827 -0.9873 -0.9873 0.4962 0.4962 0.5047 0.5047 0.5826 0.5826 0.6560 0.6560 0.7096 0.7096 0.8298 0.8298 0.8742 0.8742 0.9047 0.9047 1.0316 1.0316 1.1261 1.1261 1.1290 1.1290 1.1902 1.1902 2.8413 2.8413 3.9458 3.9458 4.3068 4.3068 4.3901 4.3901 4.6019 4.6019 4.6545 4.6545 4.8320 4.8320 4.8886 4.8886 5.2982 5.2982 5.3129 5.3129 5.4462 5.4462 5.4875 5.4875 5.5697 5.5697 5.5868 5.5868 5.7757 5.7757 6.0977 6.0977 6.2478 6.2478 6.7670 6.7670 6.8651 6.8651 6.9515 6.9515 6.9621 6.9621 7.0119 7.0119 7.0423 7.0423 7.4038 7.4038 7.6448 7.6448 7.8726 7.8726 8.0046 8.0046 8.2717 8.2717 8.3170 8.3170 8.5064 8.5064 8.5822 8.5822 8.5962 8.5962 8.6146 8.6146 8.7075 8.7075 8.7840 8.7840 8.9173 8.9173 9.5478 9.5478 9.5586 9.5586 9.6249 9.6249 9.7950 9.7950 10.0138 10.0138 10.1443 10.1443 10.1625 10.1625 10.2290 10.2290 10.2750 10.2750 10.4479 10.4479 10.6348 10.6348 10.6690 10.6690 10.7233 10.7233 11.0749 11.0749 11.2281 11.2281 11.4474 11.4474 11.6456 11.6456 12.0632 12.0632 12.3424 12.3424 12.6119 12.6119 13.1446 13.1446 13.4018 13.4018 13.4177 13.4177 13.4694 13.4694 16.2209 16.2209 16.8512 16.8512 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 0.9920 0.9920 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2274 ( 8274 PWs) bands (ev): -8.7455 -8.7455 -8.4307 -8.4307 -7.7081 -7.7081 -7.6534 -7.6534 -7.6325 -7.6325 -7.4985 -7.4985 -7.4854 -7.4854 -7.4508 -7.4508 -7.4294 -7.4294 -7.3830 -7.3830 -7.3499 -7.3499 -7.2858 -7.2858 -1.4360 -1.4360 -1.4296 -1.4296 -1.2956 -1.2956 -1.2882 -1.2882 -1.2467 -1.2467 -1.1477 -1.1477 -1.0672 -1.0672 -1.0180 -1.0180 0.5228 0.5228 0.5457 0.5457 0.6241 0.6241 0.6682 0.6682 0.7744 0.7744 0.7934 0.7934 0.8570 0.8570 0.9233 0.9233 0.9385 0.9385 1.0303 1.0303 1.1468 1.1468 1.1644 1.1644 2.9787 2.9787 3.4185 3.4185 4.3032 4.3032 4.4779 4.4779 4.5905 4.5905 4.6276 4.6276 5.0609 5.0609 5.2275 5.2275 5.3212 5.3212 5.4407 5.4407 5.6470 5.6470 5.7007 5.7007 5.7818 5.7818 5.8364 5.8364 5.9254 5.9254 5.9912 5.9912 6.1873 6.1873 6.2154 6.2154 6.3498 6.3498 6.5245 6.5245 6.5886 6.5886 6.7687 6.7687 7.4654 7.4654 7.7150 7.7150 7.7946 7.7946 7.9723 7.9723 7.9858 7.9858 8.0926 8.0926 8.2147 8.2147 8.4177 8.4177 8.4361 8.4361 8.5024 8.5024 8.5925 8.5925 8.7300 8.7300 8.7490 8.7490 8.8698 8.8698 9.6018 9.6018 9.6146 9.6146 9.8280 9.8280 10.0204 10.0204 10.0573 10.0573 10.1614 10.1614 10.2392 10.2392 10.2528 10.2528 10.5010 10.5010 10.5629 10.5629 10.5927 10.5927 10.6198 10.6198 10.9373 10.9373 11.1165 11.1165 11.3053 11.3053 11.4555 11.4555 11.5026 11.5026 11.9587 11.9587 12.3395 12.3395 12.4928 12.4928 12.8784 12.8784 13.1563 13.1563 13.4258 13.4258 13.4534 13.4534 16.7348 16.7348 17.1182 17.1182 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 0.7146 0.7146 0.0258 0.0258 0.0029 0.0029 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2441-0.0000 ( 8252 PWs) bands (ev): -8.7244 -8.7244 -8.0310 -8.0310 -7.9338 -7.9338 -7.8153 -7.8153 -7.6507 -7.6507 -7.5151 -7.5151 -7.5004 -7.5004 -7.4625 -7.4625 -7.4404 -7.4404 -7.3933 -7.3933 -7.3385 -7.3385 -7.2801 -7.2801 -1.4666 -1.4666 -1.4465 -1.4465 -1.3172 -1.3172 -1.2809 -1.2809 -1.2402 -1.2402 -1.1911 -1.1911 -1.0338 -1.0338 -1.0273 -1.0273 0.4843 0.4843 0.5292 0.5292 0.5752 0.5752 0.6711 0.6711 0.7395 0.7395 0.8060 0.8060 0.8369 0.8369 0.9225 0.9225 0.9397 0.9397 1.0653 1.0653 1.1428 1.1428 1.1596 1.1596 3.1074 3.1074 3.8528 3.8528 4.0988 4.0988 4.5669 4.5669 4.6084 4.6084 4.8567 4.8567 4.9208 4.9208 5.1066 5.1066 5.1288 5.1288 5.4412 5.4412 5.5037 5.5037 5.5506 5.5506 5.6473 5.6473 5.7648 5.7648 5.7729 5.7729 6.2545 6.2545 6.3467 6.3467 6.5852 6.5852 6.6384 6.6384 6.8283 6.8283 6.9202 6.9202 7.1349 7.1349 7.3991 7.3991 7.4499 7.4499 7.4664 7.4664 7.7012 7.7012 7.8788 7.8788 7.9784 7.9784 8.0711 8.0711 8.2652 8.2652 8.2849 8.2849 8.3195 8.3195 8.3554 8.3554 8.5055 8.5055 8.7156 8.7156 8.7506 8.7506 9.7864 9.7864 9.8353 9.8353 9.8836 9.8836 10.0508 10.0508 10.1348 10.1348 10.2228 10.2228 10.3359 10.3359 10.3622 10.3622 10.4291 10.4291 10.4587 10.4587 10.5514 10.5514 10.6087 10.6087 11.0150 11.0150 11.1201 11.1201 11.4178 11.4178 11.5331 11.5331 11.6133 11.6133 12.3085 12.3085 12.5878 12.5878 12.6891 12.6891 13.0420 13.0420 13.0794 13.0794 13.2060 13.2060 13.2265 13.2265 16.4966 16.4966 16.8380 16.8380 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 0.9980 0.9980 0.9824 0.9824 0.0578 0.0578 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2441 0.2274 ( 8267 PWs) bands (ev): -8.6119 -8.6119 -8.3170 -8.3170 -7.8768 -7.8768 -7.7421 -7.7421 -7.5944 -7.5944 -7.4959 -7.4959 -7.4874 -7.4874 -7.4594 -7.4594 -7.4334 -7.4334 -7.4307 -7.4307 -7.3441 -7.3441 -7.2942 -7.2942 -1.4441 -1.4441 -1.4303 -1.4303 -1.3179 -1.3179 -1.2732 -1.2732 -1.2380 -1.2380 -1.1911 -1.1911 -1.0651 -1.0651 -1.0425 -1.0425 0.5224 0.5224 0.5452 0.5452 0.6043 0.6043 0.6778 0.6778 0.7468 0.7468 0.7812 0.7812 0.8358 0.8358 0.8882 0.8882 0.9682 0.9682 1.0469 1.0469 1.0967 1.0967 1.1270 1.1270 3.2427 3.2427 3.5972 3.5972 4.1624 4.1624 4.4723 4.4723 4.6878 4.6878 4.8282 4.8282 4.9228 4.9228 5.1893 5.1893 5.2366 5.2366 5.6313 5.6313 5.6596 5.6596 5.7306 5.7306 5.7559 5.7559 5.8649 5.8649 5.9085 5.9085 6.0972 6.0972 6.1084 6.1084 6.2487 6.2487 6.4518 6.4518 6.7127 6.7127 6.7296 6.7296 6.8414 6.8414 7.3943 7.3943 7.4614 7.4614 7.5612 7.5612 7.8191 7.8191 7.8251 7.8251 7.9939 7.9939 8.1325 8.1325 8.2148 8.2148 8.3190 8.3190 8.3687 8.3687 8.4901 8.4901 8.5869 8.5869 8.6193 8.6193 8.7609 8.7609 9.7152 9.7152 9.9090 9.9090 9.9694 9.9694 10.1034 10.1034 10.1675 10.1675 10.2350 10.2350 10.2941 10.2941 10.3417 10.3417 10.4760 10.4760 10.5247 10.5247 10.5484 10.5484 10.5740 10.5740 11.2284 11.2284 11.3909 11.3909 11.4270 11.4270 11.5290 11.5290 11.8940 11.8940 12.0395 12.0395 12.4671 12.4671 12.5574 12.5574 12.8317 12.8317 13.0740 13.0740 13.1149 13.1149 13.1494 13.1494 16.8091 16.8091 16.9552 16.9552 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 0.9400 0.9400 0.3052 0.3052 0.0715 0.0715 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4881 0.0000 ( 8246 PWs) bands (ev): -8.3575 -8.3575 -8.3575 -8.3575 -7.7856 -7.7856 -7.7856 -7.7856 -7.7037 -7.7037 -7.7037 -7.7037 -7.4840 -7.4840 -7.4840 -7.4840 -7.3748 -7.3748 -7.3748 -7.3748 -7.3535 -7.3535 -7.3535 -7.3535 -1.4489 -1.4489 -1.4489 -1.4489 -1.3270 -1.3270 -1.3270 -1.3270 -1.2053 -1.2053 -1.2053 -1.2053 -1.0576 -1.0576 -1.0576 -1.0576 0.5019 0.5019 0.5019 0.5019 0.6422 0.6422 0.6422 0.6422 0.7811 0.7811 0.7811 0.7811 0.8213 0.8213 0.8213 0.8213 0.9652 0.9652 0.9652 0.9652 1.1507 1.1507 1.1507 1.1507 3.6236 3.6236 3.6236 3.6236 4.0276 4.0276 4.0276 4.0276 4.9143 4.9143 4.9143 4.9143 5.2976 5.2976 5.2976 5.2976 5.5152 5.5152 5.5152 5.5152 5.6286 5.6286 5.6286 5.6286 5.9123 5.9123 5.9123 5.9123 5.9930 5.9930 5.9930 5.9930 6.2680 6.2680 6.2680 6.2680 6.6123 6.6123 6.6123 6.6123 6.8489 6.8489 6.8489 6.8489 7.3296 7.3296 7.3296 7.3296 7.5624 7.5624 7.5624 7.5624 7.6324 7.6324 7.6324 7.6324 7.9133 7.9133 7.9133 7.9133 8.2549 8.2549 8.2549 8.2549 8.5435 8.5435 8.5435 8.5435 8.6581 8.6581 8.6581 8.6581 10.0925 10.0925 10.0925 10.0925 10.1781 10.1781 10.1781 10.1781 10.2304 10.2304 10.2304 10.2304 10.2753 10.2753 10.2753 10.2753 10.3673 10.3673 10.3673 10.3673 10.5067 10.5067 10.5067 10.5067 11.2154 11.2154 11.2154 11.2154 11.9650 11.9650 11.9650 11.9650 12.1734 12.1734 12.1734 12.1734 12.5218 12.5218 12.5218 12.5218 12.7538 12.7538 12.7538 12.7538 13.0659 13.0659 13.0659 13.0659 16.9944 16.9944 16.9944 16.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6215 0.6215 0.6215 0.6215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4881 0.2274 ( 8286 PWs) bands (ev): -8.2670 -8.2670 -8.2651 -8.2651 -8.0313 -8.0313 -8.0288 -8.0288 -7.5361 -7.5361 -7.5359 -7.5359 -7.4574 -7.4574 -7.4557 -7.4557 -7.4147 -7.4147 -7.4068 -7.4068 -7.3629 -7.3629 -7.3587 -7.3587 -1.4372 -1.4372 -1.4010 -1.4010 -1.3812 -1.3812 -1.3365 -1.3365 -1.1717 -1.1717 -1.1607 -1.1607 -1.1068 -1.1068 -1.0822 -1.0822 0.5158 0.5158 0.5719 0.5719 0.5745 0.5745 0.6791 0.6791 0.7239 0.7239 0.7800 0.7800 0.8122 0.8122 0.8361 0.8361 0.9820 0.9820 1.0298 1.0298 1.0976 1.0976 1.1053 1.1053 3.7427 3.7427 3.7454 3.7454 3.9421 3.9421 3.9630 3.9630 5.0489 5.0489 5.0909 5.0909 5.2189 5.2189 5.2867 5.2867 5.4219 5.4219 5.4404 5.4404 5.6572 5.6572 5.6861 5.6861 5.8301 5.8301 5.8674 5.8674 5.9912 5.9912 6.0248 6.0248 6.2099 6.2099 6.2161 6.2161 6.5557 6.5557 6.5721 6.5721 6.7771 6.7771 6.8396 6.8396 6.9166 6.9166 6.9320 6.9320 7.4765 7.4765 7.4959 7.4959 7.9025 7.9025 7.9330 7.9330 8.2036 8.2036 8.2178 8.2178 8.2984 8.2984 8.3139 8.3139 8.5221 8.5221 8.5277 8.5277 8.6767 8.6767 8.6836 8.6836 9.9398 9.9398 9.9564 9.9564 10.0235 10.0235 10.0353 10.0353 10.2805 10.2805 10.2935 10.2935 10.3459 10.3459 10.3563 10.3563 10.4462 10.4462 10.4642 10.4642 10.4823 10.4823 10.5009 10.5009 11.5263 11.5263 11.5292 11.5292 11.9872 11.9872 11.9878 11.9878 12.1123 12.1123 12.1199 12.1199 12.3925 12.3925 12.3980 12.3980 12.7391 12.7391 12.7447 12.7447 12.9725 12.9725 12.9794 12.9794 16.7988 16.7988 17.0136 17.0136 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 0.9929 0.9929 0.9739 0.9739 0.9084 0.9084 0.7152 0.7152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8262 PWs) bands (ev): -8.7244 -8.7244 -8.0383 -8.0383 -7.9487 -7.9487 -7.8217 -7.8217 -7.6483 -7.6483 -7.5769 -7.5769 -7.4860 -7.4860 -7.4046 -7.4046 -7.4020 -7.4020 -7.3704 -7.3704 -7.3526 -7.3526 -7.2740 -7.2740 -1.4587 -1.4587 -1.4401 -1.4401 -1.3813 -1.3813 -1.3414 -1.3414 -1.1850 -1.1850 -1.1283 -1.1283 -1.0886 -1.0886 -1.0327 -1.0327 0.4662 0.4662 0.5223 0.5223 0.5476 0.5476 0.6675 0.6675 0.7235 0.7235 0.7859 0.7859 0.8066 0.8066 0.9117 0.9117 1.0456 1.0456 1.0505 1.0505 1.1169 1.1169 1.1507 1.1507 3.1524 3.1524 3.6090 3.6090 3.9498 3.9498 4.5959 4.5959 4.6363 4.6363 4.7598 4.7598 4.7979 4.7979 5.0406 5.0406 5.2414 5.2414 5.4479 5.4479 5.6199 5.6199 5.6493 5.6493 5.6788 5.6788 5.7825 5.7825 5.9161 5.9161 5.9696 5.9696 6.3600 6.3600 6.5867 6.5867 6.5962 6.5962 6.7624 6.7624 7.0903 7.0903 7.2503 7.2503 7.4786 7.4786 7.5083 7.5083 7.6588 7.6588 7.9004 7.9004 7.9348 7.9348 7.9905 7.9905 8.0268 8.0268 8.1707 8.1707 8.2386 8.2386 8.4374 8.4374 8.4446 8.4446 8.7187 8.7187 8.7615 8.7615 8.7705 8.7705 9.8295 9.8295 9.8664 9.8664 9.9142 9.9142 9.9481 9.9481 10.0103 10.0103 10.2125 10.2125 10.3295 10.3295 10.3814 10.3814 10.4174 10.4174 10.4510 10.4510 10.5738 10.5738 10.5932 10.5932 10.8537 10.8537 11.2984 11.2984 11.3761 11.3761 11.4538 11.4538 11.5840 11.5840 12.2720 12.2720 12.4626 12.4626 12.6865 12.6865 13.0334 13.0334 13.1329 13.1329 13.1567 13.1567 13.2475 13.2475 16.2936 16.2936 16.7851 16.7851 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 0.9999 0.9999 0.9991 0.9991 0.9899 0.9899 0.0118 0.0118 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2274 ( 8286 PWs) bands (ev): -8.6125 -8.6125 -8.3201 -8.3201 -7.8894 -7.8894 -7.7543 -7.7543 -7.6132 -7.6132 -7.5306 -7.5306 -7.4853 -7.4853 -7.4362 -7.4362 -7.3991 -7.3991 -7.3763 -7.3763 -7.3389 -7.3389 -7.2938 -7.2938 -1.4472 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11.3450 11.4657 11.4657 11.5955 11.5955 11.6995 11.6995 11.9580 11.9580 12.4556 12.4556 12.5204 12.5204 12.8179 12.8179 13.0212 13.0212 13.1699 13.1699 13.2232 13.2232 16.3827 16.3827 16.8543 16.8543 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 0.9999 0.9999 0.9982 0.9982 0.9846 0.9846 0.1561 0.1561 0.0337 0.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2441-0.0000 ( 8286 PWs) bands (ev): -8.5957 -8.5957 -7.9625 -7.9625 -7.9522 -7.9522 -7.7870 -7.7870 -7.7557 -7.7557 -7.5548 -7.5548 -7.5094 -7.5094 -7.4678 -7.4678 -7.4562 -7.4562 -7.3783 -7.3783 -7.3467 -7.3467 -7.3108 -7.3108 -1.4723 -1.4723 -1.4306 -1.4306 -1.3536 -1.3536 -1.3139 -1.3139 -1.2108 -1.2108 -1.1854 -1.1854 -1.0951 -1.0951 -1.0509 -1.0509 0.4629 0.4629 0.5166 0.5166 0.6062 0.6062 0.6746 0.6746 0.7165 0.7165 0.7677 0.7677 0.8152 0.8152 0.9099 0.9099 0.9605 0.9605 0.9935 0.9935 1.0949 1.0949 1.1239 1.1239 3.2870 3.2870 3.6258 3.6258 3.7520 3.7520 4.4488 4.4488 4.6196 4.6196 4.8740 4.8740 4.9599 4.9599 5.1888 5.1888 5.3315 5.3315 5.5452 5.5452 5.6304 5.6304 5.7400 5.7400 5.9440 5.9440 6.0731 6.0731 6.0935 6.0935 6.1193 6.1193 6.1683 6.1683 6.5309 6.5309 6.7108 6.7108 6.7731 6.7731 7.0451 7.0451 7.1312 7.1312 7.1529 7.1529 7.5426 7.5426 7.6335 7.6335 7.6934 7.6934 7.7378 7.7378 7.8852 7.8852 7.9783 7.9783 8.1265 8.1265 8.1693 8.1693 8.3755 8.3755 8.4615 8.4615 8.5763 8.5763 8.6484 8.6484 8.6582 8.6582 9.6615 9.6615 10.0103 10.0103 10.0564 10.0564 10.1802 10.1802 10.2199 10.2199 10.2396 10.2396 10.3078 10.3078 10.3403 10.3403 10.3646 10.3646 10.4028 10.4028 10.4674 10.4674 10.6867 10.6867 10.9502 10.9502 11.1324 11.1324 11.3241 11.3241 11.6032 11.6032 11.9946 11.9946 12.4543 12.4543 12.4924 12.4924 12.6838 12.6838 12.8930 12.8930 13.0668 13.0668 13.1556 13.1556 13.2276 13.2276 16.4936 16.4936 16.5948 16.5948 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 0.9997 0.9997 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2441 0.2274 ( 8286 PWs) bands (ev): -8.4910 -8.4910 -8.2187 -8.2187 -7.9086 -7.9086 -7.7958 -7.7958 -7.6051 -7.6051 -7.5814 -7.5814 -7.5283 -7.5283 -7.4589 -7.4589 -7.4329 -7.4329 -7.4061 -7.4061 -7.3435 -7.3435 -7.3099 -7.3099 -1.4637 -1.4637 -1.3982 -1.3982 -1.3492 -1.3492 -1.3140 -1.3140 -1.2098 -1.2098 -1.1807 -1.1807 -1.1169 -1.1169 -1.0770 -1.0770 0.4791 0.4791 0.5699 0.5699 0.6314 0.6314 0.6712 0.6712 0.7021 0.7021 0.7511 0.7511 0.8259 0.8259 0.9045 0.9045 0.9532 0.9532 1.0023 1.0023 1.0365 1.0365 1.0903 1.0903 3.4002 3.4002 3.5789 3.5789 3.8392 3.8392 4.1733 4.1733 4.7337 4.7337 4.8739 4.8739 5.0063 5.0063 5.1870 5.1870 5.4351 5.4351 5.5434 5.5434 5.6923 5.6923 5.8221 5.8221 5.9487 5.9487 6.0538 6.0538 6.1170 6.1170 6.1895 6.1895 6.2608 6.2608 6.3470 6.3470 6.4053 6.4053 6.5209 6.5209 7.0504 7.0504 7.1763 7.1763 7.2368 7.2368 7.4960 7.4960 7.5895 7.5895 7.6596 7.6596 7.8240 7.8240 7.9772 7.9772 8.0527 8.0527 8.1786 8.1786 8.2516 8.2516 8.3138 8.3138 8.3701 8.3701 8.4130 8.4130 8.6023 8.6023 8.6390 8.6390 9.8716 9.8716 10.0494 10.0494 10.0842 10.0842 10.1426 10.1426 10.2019 10.2019 10.2230 10.2230 10.2841 10.2841 10.3172 10.3172 10.3517 10.3517 10.3918 10.3918 10.5648 10.5648 10.6251 10.6251 11.1110 11.1110 11.3543 11.3543 11.5929 11.5929 11.6967 11.6967 11.9975 11.9975 12.3435 12.3435 12.4064 12.4064 12.5773 12.5773 12.8209 12.8209 12.9599 12.9599 13.0772 13.0772 13.1523 13.1523 16.4430 16.4430 16.7551 16.7551 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 0.9999 0.9999 0.0225 0.0225 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4881 0.0000 ( 8294 PWs) bands (ev): -8.2671 -8.2671 -8.2671 -8.2671 -7.7528 -7.7528 -7.7528 -7.7528 -7.7353 -7.7353 -7.7353 -7.7353 -7.5190 -7.5190 -7.5190 -7.5190 -7.4144 -7.4144 -7.4144 -7.4144 -7.3642 -7.3642 -7.3642 -7.3642 -1.4492 -1.4492 -1.4492 -1.4492 -1.2905 -1.2905 -1.2905 -1.2905 -1.2583 -1.2583 -1.2583 -1.2583 -1.0876 -1.0876 -1.0876 -1.0876 0.5037 0.5037 0.5037 0.5037 0.6431 0.6431 0.6431 0.6431 0.7653 0.7653 0.7653 0.7653 0.8155 0.8155 0.8155 0.8155 0.9211 0.9211 0.9211 0.9211 1.1028 1.1028 1.1028 1.1028 3.4129 3.4129 3.4129 3.4129 4.0608 4.0608 4.0608 4.0608 4.7899 4.7899 4.7899 4.7899 5.2879 5.2879 5.2879 5.2879 5.5677 5.5677 5.5677 5.5677 5.6558 5.6558 5.6558 5.6558 6.0141 6.0141 6.0141 6.0141 6.4573 6.4573 6.4573 6.4573 6.5974 6.5974 6.5974 6.5974 6.7969 6.7969 6.7969 6.7969 6.8862 6.8862 6.8862 6.8862 7.1547 7.1547 7.1547 7.1547 7.2162 7.2162 7.2162 7.2162 7.6933 7.6933 7.6933 7.6933 8.1426 8.1426 8.1426 8.1426 8.2486 8.2486 8.2486 8.2486 8.4667 8.4667 8.4667 8.4667 8.5090 8.5090 8.5090 8.5090 9.8968 9.8968 9.8968 9.8968 10.0905 10.0905 10.0905 10.0905 10.2448 10.2448 10.2448 10.2448 10.3308 10.3308 10.3308 10.3308 10.4643 10.4643 10.4643 10.4643 10.6240 10.6240 10.6240 10.6240 11.0864 11.0864 11.0864 11.0864 11.8900 11.8900 11.8900 11.8900 11.9379 11.9379 11.9379 11.9379 12.6000 12.6000 12.6000 12.6000 13.0294 13.0294 13.0294 13.0294 13.2016 13.2016 13.2016 13.2016 16.6579 16.6579 16.6579 16.6579 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 0.9737 0.9737 0.9737 0.9737 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4881 0.2274 ( 8292 PWs) bands (ev): -8.1854 -8.1854 -8.1832 -8.1832 -7.9757 -7.9757 -7.9727 -7.9727 -7.6100 -7.6100 -7.6063 -7.6063 -7.5059 -7.5059 -7.4992 -7.4992 -7.4269 -7.4269 -7.4267 -7.4267 -7.3614 -7.3614 -7.3568 -7.3568 -1.4424 -1.4424 -1.4171 -1.4171 -1.3328 -1.3328 -1.2927 -1.2927 -1.2295 -1.2295 -1.2159 -1.2159 -1.1268 -1.1268 -1.1080 -1.1080 0.5142 0.5142 0.5704 0.5704 0.6118 0.6118 0.6511 0.6511 0.7472 0.7472 0.7810 0.7810 0.7998 0.7998 0.8199 0.8199 0.9401 0.9401 0.9533 0.9533 1.0439 1.0439 1.0504 1.0504 3.5613 3.5613 3.5623 3.5623 3.8848 3.8848 3.8891 3.8891 4.9965 4.9965 4.9974 4.9974 5.2323 5.2323 5.2446 5.2446 5.4164 5.4164 5.4367 5.4367 5.6926 5.6926 5.7067 5.7067 5.9902 5.9902 6.0002 6.0002 6.2680 6.2680 6.2766 6.2766 6.5594 6.5594 6.5655 6.5655 6.7015 6.7015 6.7193 6.7193 6.8755 6.8755 6.8983 6.8983 7.2619 7.2619 7.2646 7.2646 7.5068 7.5068 7.5097 7.5097 7.6831 7.6831 7.7062 7.7062 8.0664 8.0664 8.0699 8.0699 8.2284 8.2284 8.2561 8.2561 8.3825 8.3825 8.4009 8.4009 8.4517 8.4517 8.4595 8.4595 9.9470 9.9470 9.9593 9.9593 10.1293 10.1293 10.1472 10.1472 10.2152 10.2152 10.2452 10.2452 10.3220 10.3220 10.3397 10.3397 10.5086 10.5086 10.5186 10.5186 10.5543 10.5543 10.5762 10.5762 11.2864 11.2864 11.2959 11.2959 11.6749 11.6749 11.6837 11.6837 12.1947 12.1947 12.2163 12.2163 12.6886 12.6886 12.6953 12.6953 12.8197 12.8197 12.8267 12.8267 13.0942 13.0942 13.0983 13.0983 16.5660 16.5660 16.7784 16.7784 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 0.5889 0.5889 0.4061 0.4061 0.0473 0.0473 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8302 PWs) bands (ev): -8.3613 -8.3613 -8.3613 -8.3613 -7.8150 -7.8150 -7.8150 -7.8150 -7.7208 -7.7208 -7.7208 -7.7208 -7.4323 -7.4323 -7.4323 -7.4323 -7.3728 -7.3728 -7.3728 -7.3728 -7.3194 -7.3194 -7.3194 -7.3194 -1.4372 -1.4372 -1.4372 -1.4372 -1.4069 -1.4069 -1.4069 -1.4069 -1.1509 -1.1509 -1.1509 -1.1509 -1.0975 -1.0975 -1.0975 -1.0975 0.4902 0.4902 0.4902 0.4902 0.5770 0.5770 0.5770 0.5770 0.7262 0.7262 0.7262 0.7262 0.8678 0.8678 0.8678 0.8678 1.0154 1.0154 1.0154 1.0154 1.1064 1.1064 1.1064 1.1064 3.5370 3.5370 3.5370 3.5370 3.8974 3.8974 3.8974 3.8974 4.9698 4.9698 4.9698 4.9698 5.0647 5.0647 5.0647 5.0647 5.2462 5.2462 5.2462 5.2462 5.7164 5.7164 5.7164 5.7164 6.0311 6.0311 6.0311 6.0311 6.0636 6.0636 6.0636 6.0636 6.1693 6.1693 6.1693 6.1693 6.8462 6.8462 6.8462 6.8462 6.9042 6.9042 6.9042 6.9042 7.5233 7.5233 7.5233 7.5233 7.6618 7.6618 7.6618 7.6618 8.0529 8.0529 8.0529 8.0529 8.0990 8.0990 8.0990 8.0990 8.2199 8.2199 8.2199 8.2199 8.6172 8.6172 8.6172 8.6172 8.7048 8.7048 8.7048 8.7048 9.9373 9.9373 9.9373 9.9373 10.1671 10.1671 10.1671 10.1671 10.2286 10.2286 10.2286 10.2286 10.2805 10.2805 10.2805 10.2805 10.3716 10.3716 10.3716 10.3716 10.4034 10.4034 10.4034 10.4034 11.1168 11.1168 11.1168 11.1168 11.9189 11.9189 11.9189 11.9189 12.2535 12.2535 12.2535 12.2535 12.6462 12.6462 12.6462 12.6462 12.7522 12.7522 12.7522 12.7522 12.8123 12.8123 12.8123 12.8123 16.7654 16.7654 16.7654 16.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2274 ( 8290 PWs) bands (ev): -8.2741 -8.2741 -8.2709 -8.2709 -8.0430 -8.0430 -8.0376 -8.0376 -7.5726 -7.5726 -7.5720 -7.5720 -7.4428 -7.4428 -7.4399 -7.4399 -7.3816 -7.3816 -7.3811 -7.3811 -7.3160 -7.3160 -7.3142 -7.3142 -1.4311 -1.4311 -1.4257 -1.4257 -1.4001 -1.4001 -1.3835 -1.3835 -1.1668 -1.1668 -1.1466 -1.1466 -1.1213 -1.1213 -1.1109 -1.1109 0.5273 0.5273 0.5287 0.5287 0.5879 0.5879 0.6066 0.6066 0.6734 0.6734 0.6982 0.6982 0.8332 0.8332 0.8955 0.8955 0.9869 0.9869 1.0347 1.0347 1.0810 1.0810 1.0999 1.0999 3.5916 3.5916 3.5954 3.5954 3.8500 3.8500 3.8511 3.8511 4.9098 4.9098 4.9310 4.9310 5.1355 5.1355 5.1378 5.1378 5.4079 5.4079 5.4082 5.4082 5.7166 5.7166 5.7266 5.7266 6.0240 6.0240 6.0253 6.0253 6.1091 6.1091 6.1093 6.1093 6.2278 6.2278 6.2631 6.2631 6.4556 6.4556 6.4706 6.4706 6.8416 6.8416 6.8830 6.8830 6.9910 6.9910 7.0230 7.0230 7.9173 7.9173 7.9224 7.9224 8.1014 8.1014 8.1138 8.1138 8.2646 8.2646 8.2773 8.2773 8.4677 8.4677 8.4823 8.4823 8.5505 8.5505 8.5742 8.5742 8.6877 8.6877 8.6891 8.6891 9.9072 9.9072 9.9287 9.9287 9.9713 9.9713 10.0022 10.0022 10.2447 10.2447 10.2513 10.2513 10.3203 10.3203 10.3225 10.3225 10.3742 10.3742 10.3769 10.3769 10.4325 10.4325 10.4360 10.4360 11.5166 11.5166 11.5188 11.5188 11.9469 11.9469 11.9476 11.9476 12.1606 12.1606 12.1619 12.1619 12.3618 12.3618 12.3639 12.3639 12.7339 12.7339 12.7372 12.7372 12.9329 12.9329 12.9357 12.9357 16.3996 16.3996 16.5056 16.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2441 0.0000 ( 8278 PWs) bands (ev): -8.2702 -8.2702 -8.2702 -8.2702 -7.7595 -7.7595 -7.7595 -7.7595 -7.7532 -7.7532 -7.7532 -7.7532 -7.5045 -7.5045 -7.5045 -7.5045 -7.3887 -7.3887 -7.3887 -7.3887 -7.3579 -7.3579 -7.3579 -7.3579 -1.4427 -1.4427 -1.4427 -1.4427 -1.3584 -1.3584 -1.3584 -1.3584 -1.2109 -1.2109 -1.2109 -1.2109 -1.1006 -1.1006 -1.1006 -1.1006 0.4983 0.4983 0.4983 0.4983 0.6139 0.6139 0.6139 0.6139 0.7187 0.7187 0.7187 0.7187 0.8511 0.8511 0.8511 0.8511 0.9489 0.9489 0.9489 0.9489 1.0799 1.0799 1.0799 1.0799 3.3540 3.3540 3.3540 3.3540 4.0575 4.0575 4.0575 4.0575 4.8037 4.8037 4.8037 4.8037 5.1922 5.1922 5.1922 5.1922 5.4314 5.4314 5.4314 5.4314 5.6512 5.6512 5.6512 5.6512 5.9952 5.9952 5.9952 5.9952 6.3732 6.3732 6.3732 6.3732 6.5802 6.5802 6.5802 6.5802 6.8389 6.8389 6.8389 6.8389 6.9574 6.9574 6.9574 6.9574 7.2727 7.2727 7.2727 7.2727 7.6265 7.6265 7.6265 7.6265 7.8034 7.8034 7.8034 7.8034 8.1686 8.1686 8.1686 8.1686 8.2280 8.2280 8.2280 8.2280 8.4710 8.4710 8.4710 8.4710 8.5732 8.5732 8.5732 8.5732 9.8802 9.8802 9.8802 9.8802 9.9594 9.9594 9.9594 9.9594 10.2651 10.2651 10.2651 10.2651 10.3480 10.3480 10.3480 10.3480 10.4683 10.4683 10.4683 10.4683 10.5847 10.5847 10.5847 10.5847 10.9881 10.9881 10.9881 10.9881 11.9225 11.9225 11.9225 11.9225 12.0065 12.0065 12.0065 12.0065 12.6233 12.6233 12.6233 12.6233 13.0278 13.0278 13.0278 13.0278 13.0500 13.0500 13.0500 13.0500 16.6522 16.6522 16.6523 16.6523 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 0.9651 0.9651 0.9651 0.9651 0.0053 0.0053 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2441 0.2274 ( 8278 PWs) bands (ev): -8.1907 -8.1907 -8.1875 -8.1875 -7.9835 -7.9835 -7.9782 -7.9782 -7.6109 -7.6109 -7.6108 -7.6108 -7.5041 -7.5041 -7.5012 -7.5012 -7.4289 -7.4289 -7.4183 -7.4183 -7.3321 -7.3321 -7.3266 -7.3266 -1.4351 -1.4351 -1.4299 -1.4299 -1.3517 -1.3517 -1.3270 -1.3270 -1.2293 -1.2293 -1.2050 -1.2050 -1.1240 -1.1240 -1.1179 -1.1179 0.5284 0.5284 0.5344 0.5344 0.6218 0.6218 0.6290 0.6290 0.6839 0.6839 0.7284 0.7284 0.8435 0.8435 0.8477 0.8477 0.9558 0.9558 0.9651 0.9651 1.0203 1.0203 1.0460 1.0460 3.4840 3.4840 3.4941 3.4941 3.8611 3.8611 3.8707 3.8707 4.9469 4.9469 4.9857 4.9857 5.1827 5.1827 5.1897 5.1897 5.2829 5.2829 5.3070 5.3070 5.8218 5.8218 5.8603 5.8603 5.9571 5.9571 5.9965 5.9965 6.2594 6.2594 6.2888 6.2888 6.5406 6.5406 6.5511 6.5511 6.7420 6.7420 6.7688 6.7688 6.8885 6.8885 6.8914 6.8914 7.3752 7.3752 7.3952 7.3952 7.5916 7.5916 7.6081 7.6081 7.7940 7.7940 7.7972 7.7972 8.0752 8.0752 8.0929 8.0929 8.2875 8.2875 8.3113 8.3113 8.4088 8.4088 8.4324 8.4324 8.6137 8.6137 8.6322 8.6322 9.8826 9.8826 9.8876 9.8876 10.0363 10.0363 10.0374 10.0374 10.2469 10.2469 10.2496 10.2496 10.3409 10.3409 10.3467 10.3467 10.4651 10.4651 10.4679 10.4679 10.5594 10.5594 10.5658 10.5658 11.2427 11.2427 11.2509 11.2509 11.6921 11.6921 11.7013 11.7013 12.2459 12.2459 12.2590 12.2590 12.6719 12.6719 12.6870 12.6870 12.8042 12.8042 12.8042 12.8042 13.0507 13.0507 13.0542 13.0542 16.4091 16.4091 16.5000 16.5000 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 0.9721 0.9721 0.9661 0.9661 0.0331 0.0331 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4881 0.0000 ( 8276 PWs) bands (ev): -8.1176 -8.1176 -8.1176 -8.1176 -7.8861 -7.8861 -7.8861 -7.8861 -7.6571 -7.6571 -7.6571 -7.6571 -7.5216 -7.5216 -7.5216 -7.5216 -7.4938 -7.4938 -7.4938 -7.4938 -7.3701 -7.3701 -7.3701 -7.3701 -1.4033 -1.4033 -1.4033 -1.4033 -1.3641 -1.3641 -1.3641 -1.3641 -1.2389 -1.2389 -1.2389 -1.2389 -1.1277 -1.1277 -1.1277 -1.1277 0.5520 0.5520 0.5520 0.5520 0.6195 0.6195 0.6195 0.6195 0.7178 0.7178 0.7178 0.7178 0.7653 0.7653 0.7653 0.7653 0.9241 0.9241 0.9241 0.9241 1.0649 1.0649 1.0649 1.0649 3.2098 3.2098 3.2098 3.2098 4.2936 4.2936 4.2936 4.2936 4.6810 4.6810 4.6810 4.6810 4.9592 4.9592 4.9592 4.9592 5.5586 5.5586 5.5586 5.5586 6.0146 6.0146 6.0146 6.0146 6.2471 6.2471 6.2471 6.2471 6.4977 6.4977 6.4977 6.4977 6.7414 6.7414 6.7414 6.7414 6.9342 6.9342 6.9342 6.9342 7.0855 7.0855 7.0855 7.0855 7.2848 7.2848 7.2848 7.2848 7.3858 7.3858 7.3858 7.3858 7.4714 7.4714 7.4714 7.4714 7.6488 7.6488 7.6488 7.6488 8.3262 8.3262 8.3262 8.3262 8.5115 8.5115 8.5115 8.5115 8.7432 8.7432 8.7432 8.7432 9.6301 9.6301 9.6301 9.6301 9.9099 9.9099 9.9099 9.9099 10.1869 10.1869 10.1869 10.1869 10.2731 10.2731 10.2731 10.2731 10.5869 10.5869 10.5869 10.5869 10.7246 10.7246 10.7246 10.7246 10.9516 10.9516 10.9516 10.9516 11.7485 11.7485 11.7485 11.7485 12.1749 12.1749 12.1749 12.1749 12.7332 12.7332 12.7332 12.7332 13.1149 13.1149 13.1149 13.1149 13.2013 13.2013 13.2013 13.2013 16.4543 16.4543 16.4544 16.4544 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 0.0045 0.0045 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4881 0.2274 ( 8312 PWs) bands (ev): -8.0553 -8.0553 -8.0553 -8.0553 -7.9231 -7.9231 -7.9231 -7.9231 -7.6999 -7.6999 -7.6999 -7.6999 -7.5923 -7.5923 -7.5923 -7.5923 -7.4215 -7.4215 -7.4215 -7.4215 -7.3576 -7.3576 -7.3576 -7.3576 -1.3847 -1.3847 -1.3847 -1.3847 -1.3591 -1.3591 -1.3591 -1.3591 -1.2238 -1.2238 -1.2238 -1.2238 -1.1606 -1.1606 -1.1606 -1.1606 0.5813 0.5813 0.5813 0.5813 0.6346 0.6346 0.6346 0.6346 0.7123 0.7123 0.7123 0.7123 0.7826 0.7826 0.7826 0.7826 0.9196 0.9196 0.9196 0.9196 1.0029 1.0029 1.0029 1.0029 3.3991 3.3991 3.3991 3.3991 3.8914 3.8914 3.8914 3.8914 4.9022 4.9022 4.9022 4.9022 4.9866 4.9866 4.9866 4.9866 5.5540 5.5540 5.5540 5.5540 5.9171 5.9171 5.9171 5.9171 6.3397 6.3397 6.3397 6.3397 6.5830 6.5830 6.5830 6.5830 6.7887 6.7887 6.7887 6.7887 6.8433 6.8433 6.8433 6.8433 7.0693 7.0693 7.0693 7.0693 7.1334 7.1334 7.1334 7.1334 7.3282 7.3282 7.3282 7.3282 7.5019 7.5019 7.5019 7.5019 8.0230 8.0230 8.0230 8.0230 8.2716 8.2716 8.2716 8.2716 8.3558 8.3558 8.3558 8.3558 8.4350 8.4350 8.4350 8.4350 9.8470 9.8470 9.8470 9.8470 9.9998 9.9998 9.9998 9.9998 10.2286 10.2286 10.2286 10.2286 10.2610 10.2610 10.2610 10.2610 10.5978 10.5978 10.5978 10.5978 10.6639 10.6639 10.6639 10.6639 11.1174 11.1174 11.1174 11.1174 11.5249 11.5249 11.5249 11.5249 12.3966 12.3966 12.3966 12.3966 12.8265 12.8265 12.8265 12.8265 12.9946 12.9946 12.9946 12.9946 13.0924 13.0924 13.0924 13.0924 16.3572 16.3572 16.3572 16.3572 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 0.0020 0.0020 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.5135 ev ! total energy = -1099.08778041 Ry Harris-Foulkes estimate = -1099.08778041 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.89949897 Ry hartree contribution = 188.64409652 Ry xc contribution = -340.55208875 Ry ewald contribution = -857.27925979 Ry smearing contrib. (-TS) = -0.00102942 Ry convergence has been achieved in 25 iterations Writing output data file TlFeO3.save init_run : 4.71s CPU 4.90s WALL ( 1 calls) electrons : 316.67s CPU 320.09s WALL ( 1 calls) Called by init_run: wfcinit : 4.31s CPU 4.42s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 274.98s CPU 277.78s WALL ( 25 calls) sum_band : 38.18s CPU 38.72s WALL ( 25 calls) v_of_rho : 0.19s CPU 0.18s WALL ( 26 calls) v_h : 0.01s CPU 0.02s WALL ( 26 calls) v_xc : 0.18s CPU 0.16s WALL ( 26 calls) newd : 3.22s CPU 3.25s WALL ( 26 calls) mix_rho : 0.12s CPU 0.14s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.36s WALL ( 918 calls) cegterg : 268.81s CPU 271.44s WALL ( 450 calls) Called by sum_band: sum_band:bec : 5.65s CPU 5.66s WALL ( 450 calls) addusdens : 1.59s CPU 1.60s WALL ( 25 calls) Called by *egterg: h_psi : 139.88s CPU 142.58s WALL ( 1778 calls) s_psi : 23.70s CPU 23.55s WALL ( 1778 calls) g_psi : 0.19s CPU 0.17s WALL ( 1310 calls) cdiaghg : 79.80s CPU 79.98s WALL ( 1760 calls) cegterg:over : 11.43s CPU 11.49s WALL ( 1310 calls) cegterg:upda : 6.72s CPU 6.71s WALL ( 1310 calls) cegterg:last : 3.38s CPU 3.33s WALL ( 450 calls) cdiaghg:chol : 3.96s CPU 4.04s WALL ( 1760 calls) cdiaghg:inve : 3.19s CPU 3.21s WALL ( 1760 calls) cdiaghg:para : 6.42s CPU 6.39s WALL ( 3520 calls) Called by h_psi: h_psi:vloc : 102.59s CPU 105.15s WALL ( 1778 calls) h_psi:vnl : 37.02s CPU 37.09s WALL ( 1778 calls) add_vuspsi : 18.62s CPU 18.65s WALL ( 1778 calls) General routines calbec : 26.04s CPU 26.10s WALL ( 2228 calls) fft : 0.45s CPU 0.44s WALL ( 790 calls) ffts : 0.07s CPU 0.05s WALL ( 204 calls) fftw : 118.52s CPU 121.45s WALL ( 971240 calls) interpolate : 0.18s CPU 0.17s WALL ( 204 calls) Parallel routines fft_scatter : 83.17s CPU 84.79s WALL ( 972234 calls) PWSCF : 5m29.96s CPU 5m37.59s WALL This run was terminated on: 20:50:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=