Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:56:38 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file I.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 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 52 44 12 3497 2752 398 Max 53 45 13 3506 2775 407 Sum 3801 3239 903 252167 198819 28945 bravais-lattice index = 14 lattice parameter (alat) = 15.4466 a.u. unit-cell volume = 4873.1815 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 15.446620 celldm(2)= 0.949963 celldm(3)= 1.682897 celldm(4)= 0.562083 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 0.949963 0.000000 ) a(3) = ( 0.000000 0.945928 1.391891 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.052672 -0.715395 ) b(3) = ( 0.000000 0.000000 0.718447 ) PseudoPot. # 1 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2394823), wk = 0.0555556 k( 3) = ( 0.0000000 0.2631681 -0.1788488), wk = 0.0555556 k( 4) = ( 0.0000000 0.2631681 0.0606335), wk = 0.0555556 k( 5) = ( 0.0000000 0.2631681 -0.4183311), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5263361 0.3576977), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5263361 0.5971799), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2394823), wk = 0.0555556 k( 10) = ( 0.3333333 0.2631681 -0.1788488), wk = 0.0555556 k( 11) = ( 0.3333333 0.2631681 0.0606335), wk = 0.0555556 k( 12) = ( 0.3333333 0.2631681 -0.4183311), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5263361 0.3576977), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5263361 0.5971799), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.2394823), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2631681 0.1788488), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2631681 -0.0606335), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2631681 0.4183311), wk = 0.0555556 k( 19) = ( 0.3333333 0.5263361 -0.5971799), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 252167 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 198819 G-vectors FFT dimensions: ( 72, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.96 Mb ( 720, 178) NL pseudopotentials 3.36 Mb ( 360, 612) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3505) G-vector shells 0.03 Mb ( 3412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.82 Mb ( 720, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 3.32 Mb ( 612, 2, 178) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 147.99068, renormalised to 148.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 102.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 2.7 total cpu time spent up to now is 65.8 secs total energy = -923.80452068 Ry Harris-Foulkes estimate = -924.22997568 Ry estimated scf accuracy < 0.56603461 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 99.2 secs total energy = -923.78995413 Ry Harris-Foulkes estimate = -924.39933803 Ry estimated scf accuracy < 1.51418656 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 4.0 total cpu time spent up to now is 135.1 secs total energy = -923.46418717 Ry Harris-Foulkes estimate = -924.41568746 Ry estimated scf accuracy < 80.40954496 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 166.2 secs total energy = -924.06541447 Ry Harris-Foulkes estimate = -924.09186456 Ry estimated scf accuracy < 0.29812597 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 4.0 total cpu time spent up to now is 200.6 secs total energy = -923.51718865 Ry Harris-Foulkes estimate = -924.40675754 Ry estimated scf accuracy < 85.48404119 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 232.7 secs total energy = -924.08620414 Ry Harris-Foulkes estimate = -924.08318976 Ry estimated scf accuracy < 0.02883174 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 3.3 total cpu time spent up to now is 262.2 secs total energy = -924.07969796 Ry Harris-Foulkes estimate = -924.09399357 Ry estimated scf accuracy < 0.74570023 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-05, avg # of iterations = 2.0 total cpu time spent up to now is 290.1 secs total energy = -924.08713958 Ry Harris-Foulkes estimate = -924.08720707 Ry estimated scf accuracy < 0.00764549 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 5.7 total cpu time spent up to now is 320.1 secs total energy = -924.08682600 Ry Harris-Foulkes estimate = -924.08756646 Ry estimated scf accuracy < 0.03757333 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 2.0 total cpu time spent up to now is 345.3 secs total energy = -924.08718467 Ry Harris-Foulkes estimate = -924.08721544 Ry estimated scf accuracy < 0.00162277 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 3.8 total cpu time spent up to now is 372.5 secs total energy = -924.08719408 Ry Harris-Foulkes estimate = -924.08719954 Ry estimated scf accuracy < 0.00027537 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 397.5 secs total energy = -924.08718740 Ry Harris-Foulkes estimate = -924.08720053 Ry estimated scf accuracy < 0.00047737 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 422.7 secs total energy = -924.08719157 Ry Harris-Foulkes estimate = -924.08720110 Ry estimated scf accuracy < 0.00034418 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.9 total cpu time spent up to now is 446.8 secs total energy = -924.08719022 Ry Harris-Foulkes estimate = -924.08719635 Ry estimated scf accuracy < 0.00002783 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 477.8 secs total energy = -924.08714345 Ry Harris-Foulkes estimate = -924.08724544 Ry estimated scf accuracy < 0.00478259 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 509.7 secs total energy = -924.08716933 Ry Harris-Foulkes estimate = -924.08722170 Ry estimated scf accuracy < 0.00242684 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 540.4 secs total energy = -924.08717928 Ry Harris-Foulkes estimate = -924.08721203 Ry estimated scf accuracy < 0.00161684 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 570.7 secs total energy = -924.08719566 Ry Harris-Foulkes estimate = -924.08719593 Ry estimated scf accuracy < 0.00000841 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 596.9 secs total energy = -924.08719534 Ry Harris-Foulkes estimate = -924.08719632 Ry estimated scf accuracy < 0.00004721 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 621.9 secs total energy = -924.08719581 Ry Harris-Foulkes estimate = -924.08719586 Ry estimated scf accuracy < 0.00000053 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 648.3 secs total energy = -924.08719579 Ry Harris-Foulkes estimate = -924.08719588 Ry estimated scf accuracy < 0.00000269 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 676.7 secs total energy = -924.08719576 Ry Harris-Foulkes estimate = -924.08719590 Ry estimated scf accuracy < 0.00000338 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 704.7 secs total energy = -924.08719580 Ry Harris-Foulkes estimate = -924.08719588 Ry estimated scf accuracy < 0.00000303 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 730.4 secs total energy = -924.08719584 Ry Harris-Foulkes estimate = -924.08719584 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 755.7 secs total energy = -924.08719584 Ry Harris-Foulkes estimate = -924.08719584 Ry estimated scf accuracy < 0.00000018 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 781.2 secs total energy = -924.08719584 Ry Harris-Foulkes estimate = -924.08719584 Ry estimated scf accuracy < 0.00000013 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.4 total cpu time spent up to now is 810.2 secs total energy = -924.08719581 Ry Harris-Foulkes estimate = -924.08719587 Ry estimated scf accuracy < 0.00000244 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.4 total cpu time spent up to now is 839.2 secs total energy = -924.08719584 Ry Harris-Foulkes estimate = -924.08719584 Ry estimated scf accuracy < 0.00000008 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 865.2 secs total energy = -924.08719583 Ry Harris-Foulkes estimate = -924.08719585 Ry estimated scf accuracy < 0.00000050 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 891.4 secs total energy = -924.08719584 Ry Harris-Foulkes estimate = -924.08719584 Ry estimated scf accuracy < 0.00000001 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-12, avg # of iterations = 2.0 total cpu time spent up to now is 916.4 secs total energy = -924.08719584 Ry Harris-Foulkes estimate = -924.08719584 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-12, avg # of iterations = 2.0 total cpu time spent up to now is 941.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24907 PWs) bands (ev): -9.5142 -9.5142 -9.4107 -9.4107 -7.9858 -7.9858 -7.9422 -7.9422 -7.8913 -7.8913 -7.8707 -7.8707 -7.8668 -7.8668 -7.8643 -7.8643 -7.8561 -7.8561 -7.6628 -7.6628 -7.6379 -7.6379 -7.5785 -7.5785 -7.5130 -7.5130 -7.5042 -7.5042 -7.4967 -7.4967 -7.4480 -7.4480 -7.4475 -7.4475 -7.4342 -7.4342 -7.4337 -7.4337 -7.3891 -7.3891 -6.4537 -6.4537 -6.1065 -6.1065 -5.3371 -5.3371 -5.3342 -5.3342 -5.3328 -5.3328 -5.3303 -5.3303 -5.3263 -5.3263 -5.3243 -5.3243 -5.3160 -5.3160 -5.3146 -5.3146 -5.3126 -5.3126 -5.3046 -5.3046 -5.3034 -5.3034 -5.2980 -5.2980 -1.0585 -1.0585 -0.9619 -0.9619 -0.8416 -0.8416 -0.6200 -0.6200 -0.5642 -0.5642 -0.5386 -0.5386 -0.3827 -0.3827 -0.3486 -0.3486 -0.3402 -0.3402 -0.1679 -0.1679 0.8037 0.8037 0.8917 0.8917 1.1492 1.1492 1.2060 1.2060 1.8418 1.8418 1.8675 1.8675 1.9585 1.9585 2.0127 2.0127 2.0594 2.0594 2.2524 2.2524 2.3552 2.3552 2.3974 2.3974 2.4457 2.4457 2.5591 2.5591 2.6224 2.6224 2.6418 2.6418 2.7762 2.7762 2.8047 2.8047 2.8315 2.8315 3.0139 3.0139 3.0437 3.0437 3.1292 3.1292 3.2327 3.2327 3.2354 3.2354 3.4179 3.4179 3.4739 3.4739 3.5606 3.5606 3.5735 3.5735 3.8079 3.8079 3.9376 3.9376 5.2903 5.2903 5.6544 5.6544 5.8635 5.8635 5.9618 5.9618 6.1755 6.1755 6.2417 6.2417 6.6988 6.6988 7.0275 7.0275 7.5011 7.5011 7.5182 7.5182 7.9648 7.9648 8.0770 8.0770 8.2704 8.2704 8.2993 8.2993 8.8184 8.8184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2395 ( 24894 PWs) bands (ev): -9.4896 -9.4896 -9.4380 -9.4380 -7.9684 -7.9684 -7.9382 -7.9382 -7.9226 -7.9226 -7.9104 -7.9104 -7.8757 -7.8757 -7.8708 -7.8708 -7.7580 -7.7580 -7.6750 -7.6750 -7.6326 -7.6326 -7.5983 -7.5983 -7.5048 -7.5048 -7.4970 -7.4970 -7.4897 -7.4897 -7.4718 -7.4718 -7.4526 -7.4526 -7.4406 -7.4406 -7.4212 -7.4212 -7.4038 -7.4038 -6.3623 -6.3623 -6.1895 -6.1895 -5.3362 -5.3362 -5.3348 -5.3348 -5.3315 -5.3315 -5.3302 -5.3302 -5.3250 -5.3250 -5.3223 -5.3223 -5.3173 -5.3173 -5.3148 -5.3148 -5.3115 -5.3115 -5.3064 -5.3064 -5.3040 -5.3040 -5.3015 -5.3015 -1.0059 -1.0059 -0.9089 -0.9089 -0.8680 -0.8680 -0.7206 -0.7206 -0.5824 -0.5824 -0.5598 -0.5598 -0.4291 -0.4291 -0.4064 -0.4064 -0.2429 -0.2429 -0.1676 -0.1676 0.9779 0.9779 1.0227 1.0227 1.2740 1.2740 1.3440 1.3440 1.5724 1.5724 1.7501 1.7501 1.8588 1.8588 1.9077 1.9077 2.0474 2.0474 2.1175 2.1175 2.2503 2.2503 2.3073 2.3073 2.4528 2.4528 2.5544 2.5544 2.6613 2.6613 2.7277 2.7277 2.7961 2.7961 2.8307 2.8307 2.9442 2.9442 3.0503 3.0503 3.0775 3.0775 3.1741 3.1741 3.2191 3.2191 3.2748 3.2748 3.4144 3.4144 3.4935 3.4935 3.5488 3.5488 3.6754 3.6754 3.7275 3.7275 3.9000 3.9000 5.4235 5.4235 5.6191 5.6191 5.9024 5.9024 6.0029 6.0029 6.0874 6.0874 6.1460 6.1460 6.9081 6.9081 7.1389 7.1389 7.3450 7.3450 7.4827 7.4827 7.9381 7.9381 8.1671 8.1671 8.3255 8.3255 8.3552 8.3552 8.5467 8.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632-0.1788 ( 24845 PWs) bands (ev): -9.4670 -9.4670 -9.4154 -9.4154 -8.0627 -8.0627 -8.0322 -8.0322 -7.9302 -7.9302 -7.8952 -7.8952 -7.8350 -7.8350 -7.8223 -7.8223 -7.7067 -7.7067 -7.6883 -7.6883 -7.6625 -7.6625 -7.6111 -7.6111 -7.5138 -7.5138 -7.5066 -7.5066 -7.4950 -7.4950 -7.4742 -7.4742 -7.4574 -7.4574 -7.4412 -7.4412 -7.4266 -7.4266 -7.4098 -7.4098 -6.2964 -6.2964 -6.1388 -6.1388 -5.3368 -5.3368 -5.3349 -5.3349 -5.3318 -5.3318 -5.3292 -5.3292 -5.3275 -5.3275 -5.3242 -5.3242 -5.3194 -5.3194 -5.3152 -5.3152 -5.3137 -5.3137 -5.3071 -5.3071 -5.3044 -5.3044 -5.2987 -5.2987 -1.0056 -1.0056 -0.9558 -0.9558 -0.9215 -0.9215 -0.8447 -0.8447 -0.5977 -0.5977 -0.4837 -0.4837 -0.4012 -0.4012 -0.3044 -0.3044 -0.2661 -0.2661 -0.1428 -0.1428 1.0024 1.0024 1.1517 1.1517 1.2915 1.2915 1.4787 1.4787 1.6817 1.6817 1.8117 1.8117 1.8910 1.8910 1.9257 1.9257 2.0137 2.0137 2.1254 2.1254 2.2030 2.2030 2.3115 2.3115 2.3642 2.3642 2.4849 2.4849 2.5522 2.5522 2.7041 2.7041 2.7613 2.7613 2.8571 2.8571 2.9162 2.9162 3.0139 3.0139 3.0858 3.0858 3.1703 3.1703 3.1776 3.1776 3.2997 3.2997 3.3954 3.3954 3.4931 3.4931 3.5669 3.5669 3.6616 3.6616 3.7155 3.7155 3.8383 3.8383 5.3747 5.3747 5.6698 5.6698 5.9046 5.9046 6.0010 6.0010 6.1659 6.1659 6.3444 6.3444 6.7676 6.7676 6.9530 6.9530 7.1805 7.1805 7.4077 7.4077 7.8290 7.8290 7.9581 7.9581 8.1069 8.1069 8.3305 8.3305 8.5023 8.5023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632 0.0606 ( 24851 PWs) bands (ev): -9.4787 -9.4787 -9.4032 -9.4032 -8.0646 -8.0646 -8.0005 -8.0005 -7.9325 -7.9325 -7.8888 -7.8888 -7.8632 -7.8632 -7.8390 -7.8390 -7.7246 -7.7246 -7.6763 -7.6763 -7.6598 -7.6598 -7.5990 -7.5990 -7.5166 -7.5166 -7.5101 -7.5101 -7.4958 -7.4958 -7.4739 -7.4739 -7.4587 -7.4587 -7.4363 -7.4363 -7.4245 -7.4245 -7.4064 -7.4064 -6.3314 -6.3314 -6.1034 -6.1034 -5.3370 -5.3370 -5.3352 -5.3352 -5.3322 -5.3322 -5.3304 -5.3304 -5.3279 -5.3279 -5.3230 -5.3230 -5.3184 -5.3184 -5.3159 -5.3159 -5.3130 -5.3130 -5.3083 -5.3083 -5.3031 -5.3031 -5.2981 -5.2981 -0.9988 -0.9988 -0.9793 -0.9793 -0.9336 -0.9336 -0.7124 -0.7124 -0.5887 -0.5887 -0.5627 -0.5627 -0.4013 -0.4013 -0.3637 -0.3637 -0.2805 -0.2805 -0.1234 -0.1234 0.9661 0.9661 1.1015 1.1015 1.3069 1.3069 1.4304 1.4304 1.7038 1.7038 1.8320 1.8320 1.8683 1.8683 2.0168 2.0168 2.1128 2.1128 2.1489 2.1489 2.2240 2.2240 2.3373 2.3373 2.4327 2.4327 2.4936 2.4936 2.6007 2.6007 2.6500 2.6500 2.7125 2.7125 2.7667 2.7667 2.8781 2.8781 2.9978 2.9978 3.1184 3.1184 3.1663 3.1663 3.2174 3.2174 3.2952 3.2952 3.3536 3.3536 3.4640 3.4640 3.5187 3.5187 3.6247 3.6247 3.7473 3.7473 3.8298 3.8298 5.4451 5.4451 5.7525 5.7525 5.9121 5.9121 5.9731 5.9731 6.0966 6.0966 6.2319 6.2319 6.7643 6.7643 6.9968 6.9968 7.2529 7.2529 7.5051 7.5051 7.7412 7.7412 7.8958 7.8958 8.1718 8.1718 8.3666 8.3666 8.4335 8.4335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632-0.4183 ( 24837 PWs) bands (ev): -9.4531 -9.4531 -9.4291 -9.4291 -8.0850 -8.0850 -8.0526 -8.0526 -7.8902 -7.8902 -7.8847 -7.8847 -7.8333 -7.8333 -7.8195 -7.8195 -7.7277 -7.7277 -7.6695 -7.6695 -7.6555 -7.6555 -7.6181 -7.6181 -7.5118 -7.5118 -7.5052 -7.5052 -7.4990 -7.4990 -7.4784 -7.4784 -7.4651 -7.4651 -7.4416 -7.4416 -7.4287 -7.4287 -7.4039 -7.4039 -6.2543 -6.2543 -6.1834 -6.1834 -5.3374 -5.3374 -5.3343 -5.3343 -5.3323 -5.3323 -5.3301 -5.3301 -5.3273 -5.3273 -5.3219 -5.3219 -5.3194 -5.3194 -5.3145 -5.3145 -5.3116 -5.3116 -5.3078 -5.3078 -5.3067 -5.3067 -5.3005 -5.3005 -0.9793 -0.9793 -0.9675 -0.9675 -0.8936 -0.8936 -0.8548 -0.8548 -0.6433 -0.6433 -0.5375 -0.5375 -0.4149 -0.4149 -0.3203 -0.3203 -0.2065 -0.2065 -0.0890 -0.0890 1.0727 1.0727 1.1544 1.1544 1.3690 1.3690 1.4726 1.4726 1.6157 1.6157 1.7111 1.7111 1.8580 1.8580 1.9118 1.9118 2.0118 2.0118 2.0891 2.0891 2.1559 2.1559 2.2790 2.2790 2.4153 2.4153 2.4790 2.4790 2.5578 2.5578 2.6727 2.6727 2.7458 2.7458 2.8435 2.8435 2.9714 2.9714 3.0360 3.0360 3.1387 3.1387 3.1844 3.1844 3.2081 3.2081 3.3336 3.3336 3.3866 3.3866 3.4760 3.4760 3.5825 3.5825 3.6608 3.6608 3.7892 3.7892 3.8383 3.8383 5.3934 5.3934 5.5068 5.5068 5.9039 5.9039 6.0178 6.0178 6.2508 6.2508 6.3010 6.3010 6.8089 6.8089 6.9147 6.9147 7.1515 7.1515 7.2636 7.2636 7.8018 7.8018 8.0108 8.0108 8.1180 8.1180 8.3288 8.3288 8.5612 8.5612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5263 0.3577 ( 24874 PWs) bands (ev): -9.4196 -9.4196 -9.4133 -9.4133 -8.1663 -8.1663 -8.1485 -8.1485 -7.8565 -7.8565 -7.8149 -7.8149 -7.7844 -7.7844 -7.7812 -7.7812 -7.7518 -7.7518 -7.7455 -7.7455 -7.6556 -7.6556 -7.6187 -7.6187 -7.5170 -7.5170 -7.5160 -7.5160 -7.5041 -7.5041 -7.4971 -7.4971 -7.4675 -7.4675 -7.4346 -7.4346 -7.4306 -7.4306 -7.4147 -7.4147 -6.1740 -6.1740 -6.1562 -6.1562 -5.3367 -5.3367 -5.3355 -5.3355 -5.3328 -5.3328 -5.3300 -5.3300 -5.3296 -5.3296 -5.3247 -5.3247 -5.3195 -5.3195 -5.3156 -5.3156 -5.3155 -5.3155 -5.3075 -5.3075 -5.3055 -5.3055 -5.2988 -5.2988 -1.0360 -1.0360 -1.0175 -1.0175 -0.9063 -0.9063 -0.8639 -0.8639 -0.7231 -0.7231 -0.6126 -0.6126 -0.3059 -0.3059 -0.2428 -0.2428 -0.1569 -0.1569 0.0617 0.0617 1.0494 1.0494 1.0938 1.0938 1.5121 1.5121 1.5873 1.5873 1.6613 1.6613 1.6848 1.6848 1.8235 1.8235 1.8412 1.8412 1.9585 1.9585 2.0196 2.0196 2.2362 2.2362 2.3532 2.3532 2.4008 2.4008 2.5548 2.5548 2.5729 2.5729 2.6393 2.6393 2.6870 2.6870 2.8292 2.8292 2.8893 2.8893 3.0349 3.0349 3.2090 3.2090 3.2917 3.2917 3.2917 3.2917 3.3280 3.3280 3.3450 3.3450 3.4290 3.4290 3.5542 3.5542 3.5970 3.5970 3.7125 3.7125 3.8011 3.8011 5.2321 5.2321 5.3780 5.3780 6.0371 6.0371 6.1565 6.1565 6.3523 6.3523 6.4513 6.4513 6.6340 6.6340 6.8006 6.8006 6.8147 6.8147 6.9402 6.9402 7.6825 7.6825 8.0471 8.0471 8.1311 8.1311 8.2110 8.2110 8.6301 8.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5263 0.5972 ( 24850 PWs) bands (ev): -9.4194 -9.4194 -9.4163 -9.4163 -8.1291 -8.1291 -8.1180 -8.1180 -7.8948 -7.8948 -7.8760 -7.8760 -7.8002 -7.8002 -7.7847 -7.7847 -7.7410 -7.7410 -7.7289 -7.7289 -7.6424 -7.6424 -7.6215 -7.6215 -7.5153 -7.5153 -7.5128 -7.5128 -7.5035 -7.5035 -7.4944 -7.4944 -7.4570 -7.4570 -7.4411 -7.4411 -7.4288 -7.4288 -7.4204 -7.4204 -6.1648 -6.1648 -6.1561 -6.1561 -5.3369 -5.3369 -5.3356 -5.3356 -5.3320 -5.3320 -5.3302 -5.3302 -5.3287 -5.3287 -5.3259 -5.3259 -5.3194 -5.3194 -5.3169 -5.3169 -5.3144 -5.3144 -5.3106 -5.3106 -5.3019 -5.3019 -5.2982 -5.2982 -1.0339 -1.0339 -0.9906 -0.9906 -0.9186 -0.9186 -0.8611 -0.8611 -0.6090 -0.6090 -0.5773 -0.5773 -0.3655 -0.3655 -0.3261 -0.3261 -0.2175 -0.2175 -0.0557 -0.0557 1.1243 1.1243 1.1382 1.1382 1.5011 1.5011 1.5415 1.5415 1.7045 1.7045 1.7869 1.7869 1.8848 1.8848 1.9766 1.9766 2.0276 2.0276 2.0773 2.0773 2.2489 2.2489 2.2887 2.2887 2.3729 2.3729 2.4075 2.4075 2.5693 2.5693 2.6515 2.6515 2.7508 2.7508 2.7989 2.7989 2.8658 2.8658 2.9973 2.9973 3.0962 3.0962 3.1478 3.1478 3.2378 3.2378 3.3079 3.3079 3.3770 3.3770 3.4410 3.4410 3.4767 3.4767 3.5464 3.5464 3.7563 3.7563 3.8098 3.8098 5.4836 5.4836 5.5744 5.5744 5.9791 5.9791 6.1011 6.1011 6.2380 6.2380 6.3279 6.3279 6.8020 6.8020 6.8419 6.8419 6.9938 6.9938 7.0900 7.0900 7.7367 7.7367 7.9297 7.9297 8.0627 8.0627 8.1662 8.1662 8.4549 8.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 24843 PWs) bands (ev): -9.4759 -9.4759 -9.4225 -9.4225 -8.0285 -8.0285 -8.0133 -8.0133 -7.8935 -7.8935 -7.8915 -7.8915 -7.8615 -7.8615 -7.8492 -7.8492 -7.7476 -7.7476 -7.6864 -7.6864 -7.6434 -7.6434 -7.6079 -7.6079 -7.5117 -7.5117 -7.5047 -7.5047 -7.4969 -7.4969 -7.4799 -7.4799 -7.4547 -7.4547 -7.4432 -7.4432 -7.4149 -7.4149 -7.3937 -7.3937 -6.3245 -6.3245 -6.1561 -6.1561 -5.3364 -5.3364 -5.3349 -5.3349 -5.3330 -5.3330 -5.3308 -5.3308 -5.3262 -5.3262 -5.3220 -5.3220 -5.3206 -5.3206 -5.3176 -5.3176 -5.3137 -5.3137 -5.3114 -5.3114 -5.2989 -5.2989 -5.2972 -5.2972 -1.0203 -1.0203 -0.9660 -0.9660 -0.7725 -0.7725 -0.7053 -0.7053 -0.5674 -0.5674 -0.5001 -0.5001 -0.4110 -0.4110 -0.3734 -0.3734 -0.3127 -0.3127 -0.2364 -0.2364 0.9927 0.9927 1.1671 1.1671 1.2979 1.2979 1.4930 1.4930 1.6220 1.6220 1.8180 1.8180 1.8850 1.8850 1.9608 1.9608 2.0291 2.0291 2.1604 2.1604 2.2516 2.2516 2.3179 2.3179 2.3567 2.3567 2.4458 2.4458 2.5414 2.5414 2.6036 2.6036 2.7169 2.7169 2.8034 2.8034 2.9135 2.9135 2.9603 2.9603 3.0678 3.0678 3.1597 3.1597 3.1913 3.1913 3.2643 3.2643 3.3710 3.3710 3.4956 3.4956 3.5665 3.5665 3.5950 3.5950 3.7241 3.7241 3.8128 3.8128 5.4177 5.4177 5.6443 5.6443 5.8983 5.8983 6.0197 6.0197 6.2050 6.2050 6.2418 6.2418 6.8650 6.8650 6.9891 6.9891 7.2731 7.2731 7.4465 7.4465 7.8787 7.8787 7.9927 7.9927 8.1681 8.1681 8.2722 8.2722 8.4739 8.4739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2395 ( 24848 PWs) bands (ev): -9.4620 -9.4620 -9.4353 -9.4353 -8.0711 -8.0711 -8.0517 -8.0517 -7.8795 -7.8795 -7.8629 -7.8629 -7.8302 -7.8302 -7.8101 -7.8101 -7.7492 -7.7492 -7.7026 -7.7026 -7.6409 -7.6409 -7.6176 -7.6176 -7.5134 -7.5134 -7.5095 -7.5095 -7.4844 -7.4844 -7.4769 -7.4769 -7.4549 -7.4549 -7.4388 -7.4388 -7.4189 -7.4189 -7.4059 -7.4059 -6.2861 -6.2861 -6.2016 -6.2016 -5.3370 -5.3370 -5.3351 -5.3351 -5.3321 -5.3321 -5.3296 -5.3296 -5.3255 -5.3255 -5.3226 -5.3226 -5.3192 -5.3192 -5.3163 -5.3163 -5.3125 -5.3125 -5.3091 -5.3091 -5.3029 -5.3029 -5.3015 -5.3015 -0.9763 -0.9763 -0.9493 -0.9493 -0.8217 -0.8217 -0.7849 -0.7849 -0.5763 -0.5763 -0.4953 -0.4953 -0.3909 -0.3909 -0.3611 -0.3611 -0.2760 -0.2760 -0.2229 -0.2229 1.0266 1.0266 1.1312 1.1312 1.3622 1.3622 1.5260 1.5260 1.6642 1.6642 1.7894 1.7894 1.8473 1.8473 1.9419 1.9419 2.0268 2.0268 2.1181 2.1181 2.1618 2.1618 2.2976 2.2976 2.3835 2.3835 2.4383 2.4383 2.5427 2.5427 2.6055 2.6055 2.6828 2.6828 2.7595 2.7595 2.8983 2.8983 2.9779 2.9779 3.1635 3.1635 3.2045 3.2045 3.2914 3.2914 3.3392 3.3392 3.4087 3.4087 3.4651 3.4651 3.5271 3.5271 3.6166 3.6166 3.6258 3.6258 3.7722 3.7722 5.3274 5.3274 5.4850 5.4850 5.8791 5.8791 6.1203 6.1203 6.2586 6.2586 6.4027 6.4027 6.9187 6.9187 7.0464 7.0464 7.1843 7.1843 7.2857 7.2857 7.9763 7.9763 8.0928 8.0928 8.1438 8.1438 8.2640 8.2640 8.5121 8.5121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2632-0.1788 ( 24853 PWs) bands (ev): -9.4410 -9.4410 -9.4144 -9.4144 -8.0374 -8.0374 -8.0207 -8.0207 -7.9716 -7.9716 -7.9186 -7.9186 -7.8588 -7.8588 -7.8299 -7.8299 -7.7324 -7.7324 -7.7008 -7.7008 -7.6462 -7.6462 -7.6150 -7.6150 -7.5154 -7.5154 -7.5080 -7.5080 -7.4955 -7.4955 -7.4804 -7.4804 -7.4587 -7.4587 -7.4495 -7.4495 -7.4207 -7.4207 -7.4093 -7.4093 -6.2151 -6.2151 -6.1388 -6.1388 -5.3366 -5.3366 -5.3343 -5.3343 -5.3329 -5.3329 -5.3296 -5.3296 -5.3276 -5.3276 -5.3225 -5.3225 -5.3216 -5.3216 -5.3170 -5.3170 -5.3151 -5.3151 -5.3115 -5.3115 -5.3020 -5.3020 -5.2990 -5.2990 -0.9893 -0.9893 -0.9609 -0.9609 -0.8552 -0.8552 -0.7971 -0.7971 -0.5837 -0.5837 -0.5109 -0.5109 -0.4023 -0.4023 -0.3482 -0.3482 -0.2771 -0.2771 -0.2078 -0.2078 1.1059 1.1059 1.2460 1.2460 1.4146 1.4146 1.6090 1.6090 1.7155 1.7155 1.7661 1.7661 1.8969 1.8969 1.9794 1.9794 2.0364 2.0364 2.0962 2.0962 2.1469 2.1469 2.2853 2.2853 2.4030 2.4030 2.4302 2.4302 2.5810 2.5810 2.6115 2.6115 2.7249 2.7249 2.7846 2.7846 2.8550 2.8550 2.9400 2.9400 3.0426 3.0426 3.1113 3.1113 3.1676 3.1676 3.2309 3.2309 3.3343 3.3343 3.4393 3.4393 3.4860 3.4860 3.6188 3.6188 3.7243 3.7243 3.7707 3.7707 5.5274 5.5274 5.6899 5.6899 5.8982 5.8982 6.0728 6.0728 6.2273 6.2273 6.2829 6.2829 6.8787 6.8787 6.9672 6.9672 7.1379 7.1379 7.2778 7.2778 7.7601 7.7601 7.8034 7.8034 8.1096 8.1096 8.1956 8.1956 8.3930 8.3930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2632 0.0606 ( 24830 PWs) bands (ev): -9.4476 -9.4476 -9.4088 -9.4088 -8.0252 -8.0252 -7.9763 -7.9763 -7.9663 -7.9663 -7.9344 -7.9344 -7.8777 -7.8777 -7.8600 -7.8600 -7.7329 -7.7329 -7.7151 -7.7151 -7.6428 -7.6428 -7.6053 -7.6053 -7.5148 -7.5148 -7.5063 -7.5063 -7.5002 -7.5002 -7.4823 -7.4823 -7.4644 -7.4644 -7.4455 -7.4455 -7.4195 -7.4195 -7.4026 -7.4026 -6.2300 -6.2300 -6.1193 -6.1193 -5.3363 -5.3363 -5.3346 -5.3346 -5.3328 -5.3328 -5.3310 -5.3310 -5.3279 -5.3279 -5.3225 -5.3225 -5.3205 -5.3205 -5.3180 -5.3180 -5.3156 -5.3156 -5.3123 -5.3123 -5.3000 -5.3000 -5.2977 -5.2977 -1.0136 -1.0136 -0.9797 -0.9797 -0.8160 -0.8160 -0.7055 -0.7055 -0.5811 -0.5811 -0.5464 -0.5464 -0.4481 -0.4481 -0.3529 -0.3529 -0.2880 -0.2880 -0.2228 -0.2228 1.1614 1.1614 1.2422 1.2422 1.4539 1.4539 1.5536 1.5536 1.6789 1.6789 1.7386 1.7386 1.8918 1.8918 1.9623 1.9623 2.0463 2.0463 2.1291 2.1291 2.1974 2.1974 2.2443 2.2443 2.3842 2.3842 2.4766 2.4766 2.5392 2.5392 2.6152 2.6152 2.7142 2.7142 2.7726 2.7726 2.8579 2.8579 2.9569 2.9569 3.0432 3.0432 3.1136 3.1136 3.1746 3.1746 3.2231 3.2231 3.3405 3.3405 3.4111 3.4111 3.5048 3.5048 3.6224 3.6224 3.7082 3.7082 3.8475 3.8475 5.5465 5.5465 5.7309 5.7309 5.9334 5.9334 6.0263 6.0263 6.1285 6.1285 6.2506 6.2506 6.8124 6.8124 6.9782 6.9782 7.1582 7.1582 7.3564 7.3564 7.8144 7.8144 7.9193 7.9193 8.0822 8.0822 8.1614 8.1614 8.3321 8.3321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2632-0.4183 ( 24836 PWs) bands (ev): -9.4334 -9.4334 -9.4211 -9.4211 -8.0634 -8.0634 -8.0397 -8.0397 -7.9659 -7.9659 -7.9293 -7.9293 -7.8236 -7.8236 -7.7941 -7.7941 -7.7296 -7.7296 -7.6949 -7.6949 -7.6610 -7.6610 -7.6281 -7.6281 -7.5148 -7.5148 -7.5112 -7.5112 -7.4975 -7.4975 -7.4833 -7.4833 -7.4567 -7.4567 -7.4396 -7.4396 -7.4235 -7.4235 -7.4090 -7.4090 -6.1970 -6.1970 -6.1620 -6.1620 -5.3368 -5.3368 -5.3343 -5.3343 -5.3325 -5.3325 -5.3303 -5.3303 -5.3267 -5.3267 -5.3229 -5.3229 -5.3198 -5.3198 -5.3178 -5.3178 -5.3121 -5.3121 -5.3088 -5.3088 -5.3060 -5.3060 -5.3025 -5.3025 -0.9599 -0.9599 -0.9186 -0.9186 -0.8732 -0.8732 -0.8228 -0.8228 -0.6049 -0.6049 -0.5469 -0.5469 -0.4232 -0.4232 -0.3642 -0.3642 -0.2738 -0.2738 -0.1566 -0.1566 1.1523 1.1523 1.2065 1.2065 1.5011 1.5011 1.5562 1.5562 1.7303 1.7303 1.7949 1.7949 1.8841 1.8841 1.9598 1.9598 2.0486 2.0486 2.1180 2.1180 2.1608 2.1608 2.2390 2.2390 2.3432 2.3432 2.4688 2.4688 2.5419 2.5419 2.5807 2.5807 2.7127 2.7127 2.7473 2.7473 2.8618 2.8618 2.9804 2.9804 3.0563 3.0563 3.1390 3.1390 3.2154 3.2154 3.2692 3.2692 3.3516 3.3516 3.4214 3.4214 3.4985 3.4985 3.5482 3.5482 3.7157 3.7157 3.7805 3.7805 5.5104 5.5104 5.6230 5.6230 5.9085 5.9085 6.0432 6.0432 6.2259 6.2259 6.3855 6.3855 6.8267 6.8267 6.9957 6.9957 7.1487 7.1487 7.2139 7.2139 7.7125 7.7125 7.9035 7.9035 8.0020 8.0020 8.1423 8.1423 8.3910 8.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5263 0.3577 ( 24848 PWs) bands (ev): -9.4061 -9.4061 -9.4029 -9.4029 -8.0968 -8.0968 -8.0809 -8.0809 -7.9398 -7.9398 -7.9174 -7.9174 -7.8468 -7.8468 -7.8352 -7.8352 -7.7323 -7.7323 -7.7100 -7.7100 -7.6485 -7.6485 -7.6347 -7.6347 -7.5137 -7.5137 -7.5120 -7.5120 -7.5039 -7.5039 -7.4928 -7.4928 -7.4603 -7.4603 -7.4412 -7.4412 -7.4254 -7.4254 -7.4175 -7.4175 -6.1225 -6.1225 -6.1132 -6.1132 -5.3351 -5.3351 -5.3345 -5.3345 -5.3329 -5.3329 -5.3298 -5.3298 -5.3278 -5.3278 -5.3256 -5.3256 -5.3219 -5.3219 -5.3206 -5.3206 -5.3126 -5.3126 -5.3084 -5.3084 -5.3060 -5.3060 -5.3018 -5.3018 -0.9563 -0.9563 -0.9352 -0.9352 -0.9133 -0.9133 -0.8781 -0.8781 -0.6312 -0.6312 -0.5916 -0.5916 -0.3730 -0.3730 -0.3028 -0.3028 -0.2484 -0.2484 -0.1331 -0.1331 1.2078 1.2078 1.2890 1.2890 1.5134 1.5134 1.6114 1.6114 1.6699 1.6699 1.7923 1.7923 1.8804 1.8804 2.0054 2.0054 2.0217 2.0217 2.1296 2.1296 2.2283 2.2283 2.3486 2.3486 2.4164 2.4164 2.4990 2.4990 2.5363 2.5363 2.5919 2.5919 2.6564 2.6564 2.7284 2.7284 2.8896 2.8896 2.9573 2.9573 3.0283 3.0283 3.1143 3.1143 3.1546 3.1546 3.2275 3.2275 3.3086 3.3086 3.3429 3.3429 3.4417 3.4417 3.4904 3.4904 3.6931 3.6931 3.7772 3.7772 5.5989 5.5989 5.7166 5.7166 5.9892 5.9892 6.1010 6.1010 6.2109 6.2109 6.3167 6.3167 6.7342 6.7342 6.8023 6.8023 6.9634 6.9634 7.0013 7.0013 7.7188 7.7188 7.8563 7.8563 7.9493 7.9493 8.0886 8.0886 8.3623 8.3623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5263 0.5972 ( 24823 PWs) bands (ev): -9.4064 -9.4064 -9.4049 -9.4049 -8.0738 -8.0738 -8.0603 -8.0603 -7.9276 -7.9276 -7.8978 -7.8978 -7.8496 -7.8496 -7.8298 -7.8298 -7.8111 -7.8111 -7.7710 -7.7710 -7.6178 -7.6178 -7.6081 -7.6081 -7.5116 -7.5116 -7.5073 -7.5073 -7.5000 -7.5000 -7.4916 -7.4916 -7.4693 -7.4693 -7.4566 -7.4566 -7.4246 -7.4246 -7.4070 -7.4070 -6.1158 -6.1158 -6.1110 -6.1110 -5.3356 -5.3356 -5.3344 -5.3344 -5.3328 -5.3328 -5.3310 -5.3310 -5.3283 -5.3283 -5.3257 -5.3257 -5.3215 -5.3215 -5.3191 -5.3191 -5.3161 -5.3161 -5.3135 -5.3135 -5.2999 -5.2999 -5.2980 -5.2980 -1.0133 -1.0133 -1.0030 -1.0030 -0.8484 -0.8484 -0.8198 -0.8198 -0.5899 -0.5899 -0.5480 -0.5480 -0.4199 -0.4199 -0.3165 -0.3165 -0.2381 -0.2381 -0.1469 -0.1469 1.1514 1.1514 1.2056 1.2056 1.5601 1.5601 1.6371 1.6371 1.7316 1.7316 1.8147 1.8147 1.8791 1.8791 1.9736 1.9736 2.0545 2.0545 2.1272 2.1272 2.2186 2.2186 2.2980 2.2980 2.4212 2.4212 2.4705 2.4705 2.5503 2.5503 2.6070 2.6070 2.6496 2.6496 2.7618 2.7618 2.8530 2.8530 2.9087 2.9087 3.0063 3.0063 3.0739 3.0739 3.1235 3.1235 3.2267 3.2267 3.2889 3.2889 3.3474 3.3474 3.5021 3.5021 3.5494 3.5494 3.7424 3.7424 3.8219 3.8219 5.5795 5.5795 5.7608 5.7608 5.9350 5.9350 6.1063 6.1063 6.2155 6.2155 6.2905 6.2905 6.7586 6.7586 6.8520 6.8520 7.0206 7.0206 7.0853 7.0853 7.6819 7.6819 7.8379 7.8379 8.0686 8.0686 8.1960 8.1960 8.2929 8.2929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2395 ( 24848 PWs) bands (ev): -9.4620 -9.4620 -9.4353 -9.4353 -8.0711 -8.0711 -8.0516 -8.0516 -7.8795 -7.8795 -7.8629 -7.8629 -7.8302 -7.8302 -7.8101 -7.8101 -7.7492 -7.7492 -7.7026 -7.7026 -7.6409 -7.6409 -7.6176 -7.6176 -7.5134 -7.5134 -7.5095 -7.5095 -7.4844 -7.4844 -7.4769 -7.4769 -7.4549 -7.4549 -7.4388 -7.4388 -7.4189 -7.4189 -7.4059 -7.4059 -6.2861 -6.2861 -6.2016 -6.2016 -5.3370 -5.3370 -5.3351 -5.3351 -5.3321 -5.3321 -5.3296 -5.3296 -5.3255 -5.3255 -5.3226 -5.3226 -5.3192 -5.3192 -5.3163 -5.3163 -5.3125 -5.3125 -5.3091 -5.3091 -5.3029 -5.3029 -5.3015 -5.3015 -0.9763 -0.9763 -0.9493 -0.9493 -0.8217 -0.8217 -0.7849 -0.7849 -0.5763 -0.5763 -0.4953 -0.4953 -0.3909 -0.3909 -0.3611 -0.3611 -0.2760 -0.2760 -0.2229 -0.2229 1.0266 1.0266 1.1312 1.1312 1.3622 1.3622 1.5260 1.5260 1.6642 1.6642 1.7894 1.7894 1.8473 1.8473 1.9419 1.9419 2.0268 2.0268 2.1181 2.1181 2.1618 2.1618 2.2976 2.2976 2.3835 2.3835 2.4383 2.4383 2.5427 2.5427 2.6055 2.6055 2.6828 2.6828 2.7595 2.7595 2.8983 2.8983 2.9779 2.9779 3.1635 3.1635 3.2045 3.2045 3.2914 3.2914 3.3392 3.3392 3.4087 3.4087 3.4651 3.4651 3.5271 3.5271 3.6166 3.6166 3.6258 3.6258 3.7722 3.7722 5.3274 5.3274 5.4850 5.4850 5.8791 5.8791 6.1203 6.1203 6.2586 6.2586 6.4027 6.4027 6.9187 6.9187 7.0464 7.0464 7.1843 7.1843 7.2857 7.2857 7.9763 7.9763 8.0928 8.0928 8.1438 8.1438 8.2640 8.2640 8.5121 8.5121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2632 0.1788 ( 24853 PWs) bands (ev): -9.4410 -9.4410 -9.4144 -9.4144 -8.0374 -8.0374 -8.0207 -8.0207 -7.9716 -7.9716 -7.9186 -7.9186 -7.8588 -7.8588 -7.8299 -7.8299 -7.7324 -7.7324 -7.7008 -7.7008 -7.6462 -7.6462 -7.6150 -7.6150 -7.5154 -7.5154 -7.5080 -7.5080 -7.4955 -7.4955 -7.4804 -7.4804 -7.4587 -7.4587 -7.4495 -7.4495 -7.4207 -7.4207 -7.4093 -7.4093 -6.2151 -6.2151 -6.1388 -6.1388 -5.3366 -5.3366 -5.3343 -5.3343 -5.3329 -5.3329 -5.3296 -5.3296 -5.3276 -5.3276 -5.3225 -5.3225 -5.3216 -5.3216 -5.3170 -5.3170 -5.3151 -5.3151 -5.3115 -5.3115 -5.3020 -5.3020 -5.2990 -5.2990 -0.9893 -0.9893 -0.9609 -0.9609 -0.8552 -0.8552 -0.7971 -0.7971 -0.5837 -0.5837 -0.5109 -0.5109 -0.4023 -0.4023 -0.3482 -0.3482 -0.2771 -0.2771 -0.2078 -0.2078 1.1059 1.1059 1.2460 1.2460 1.4146 1.4146 1.6090 1.6090 1.7155 1.7155 1.7661 1.7661 1.8969 1.8969 1.9794 1.9794 2.0364 2.0364 2.0962 2.0962 2.1469 2.1469 2.2853 2.2853 2.4030 2.4030 2.4302 2.4302 2.5810 2.5810 2.6115 2.6115 2.7249 2.7249 2.7846 2.7846 2.8550 2.8550 2.9400 2.9400 3.0426 3.0426 3.1113 3.1113 3.1676 3.1676 3.2309 3.2309 3.3343 3.3343 3.4393 3.4393 3.4860 3.4860 3.6188 3.6188 3.7243 3.7243 3.7707 3.7707 5.5274 5.5274 5.6899 5.6899 5.8982 5.8982 6.0728 6.0728 6.2273 6.2273 6.2829 6.2829 6.8787 6.8787 6.9672 6.9672 7.1379 7.1379 7.2778 7.2778 7.7601 7.7601 7.8034 7.8034 8.1096 8.1096 8.1956 8.1956 8.3930 8.3930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2632-0.0606 ( 24830 PWs) bands (ev): -9.4476 -9.4476 -9.4088 -9.4088 -8.0252 -8.0252 -7.9762 -7.9762 -7.9663 -7.9663 -7.9344 -7.9344 -7.8777 -7.8777 -7.8600 -7.8600 -7.7329 -7.7329 -7.7151 -7.7151 -7.6428 -7.6428 -7.6053 -7.6053 -7.5148 -7.5148 -7.5063 -7.5063 -7.5002 -7.5002 -7.4823 -7.4823 -7.4644 -7.4644 -7.4455 -7.4455 -7.4195 -7.4195 -7.4026 -7.4026 -6.2300 -6.2300 -6.1193 -6.1193 -5.3363 -5.3363 -5.3346 -5.3346 -5.3328 -5.3328 -5.3310 -5.3310 -5.3279 -5.3279 -5.3225 -5.3225 -5.3205 -5.3205 -5.3180 -5.3180 -5.3156 -5.3156 -5.3123 -5.3123 -5.3000 -5.3000 -5.2977 -5.2977 -1.0136 -1.0136 -0.9797 -0.9797 -0.8160 -0.8160 -0.7055 -0.7055 -0.5811 -0.5811 -0.5464 -0.5464 -0.4481 -0.4481 -0.3529 -0.3529 -0.2880 -0.2880 -0.2228 -0.2228 1.1614 1.1614 1.2422 1.2422 1.4539 1.4539 1.5536 1.5536 1.6789 1.6789 1.7386 1.7386 1.8918 1.8918 1.9623 1.9623 2.0463 2.0463 2.1291 2.1291 2.1974 2.1974 2.2443 2.2443 2.3842 2.3842 2.4766 2.4766 2.5392 2.5392 2.6152 2.6152 2.7142 2.7142 2.7726 2.7726 2.8579 2.8579 2.9569 2.9569 3.0432 3.0432 3.1136 3.1136 3.1746 3.1746 3.2231 3.2231 3.3405 3.3405 3.4111 3.4111 3.5048 3.5048 3.6224 3.6224 3.7082 3.7082 3.8475 3.8475 5.5465 5.5465 5.7309 5.7309 5.9334 5.9334 6.0263 6.0263 6.1285 6.1285 6.2506 6.2506 6.8124 6.8124 6.9782 6.9782 7.1582 7.1582 7.3564 7.3564 7.8144 7.8144 7.9193 7.9193 8.0822 8.0822 8.1614 8.1614 8.3321 8.3321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2632 0.4183 ( 24836 PWs) bands (ev): -9.4334 -9.4334 -9.4211 -9.4211 -8.0634 -8.0634 -8.0397 -8.0397 -7.9659 -7.9659 -7.9293 -7.9293 -7.8236 -7.8236 -7.7941 -7.7941 -7.7296 -7.7296 -7.6949 -7.6949 -7.6610 -7.6610 -7.6281 -7.6281 -7.5148 -7.5148 -7.5112 -7.5112 -7.4975 -7.4975 -7.4833 -7.4833 -7.4567 -7.4567 -7.4396 -7.4396 -7.4235 -7.4235 -7.4090 -7.4090 -6.1970 -6.1970 -6.1620 -6.1620 -5.3368 -5.3368 -5.3343 -5.3343 -5.3325 -5.3325 -5.3303 -5.3303 -5.3267 -5.3267 -5.3229 -5.3229 -5.3198 -5.3198 -5.3178 -5.3178 -5.3121 -5.3121 -5.3088 -5.3088 -5.3060 -5.3060 -5.3025 -5.3025 -0.9599 -0.9599 -0.9186 -0.9186 -0.8732 -0.8732 -0.8228 -0.8228 -0.6049 -0.6049 -0.5469 -0.5469 -0.4232 -0.4232 -0.3642 -0.3642 -0.2738 -0.2738 -0.1566 -0.1566 1.1523 1.1523 1.2065 1.2065 1.5011 1.5011 1.5562 1.5562 1.7303 1.7303 1.7949 1.7949 1.8841 1.8841 1.9598 1.9598 2.0485 2.0485 2.1180 2.1180 2.1608 2.1608 2.2390 2.2390 2.3432 2.3432 2.4688 2.4688 2.5419 2.5419 2.5807 2.5807 2.7127 2.7127 2.7473 2.7473 2.8618 2.8618 2.9804 2.9804 3.0563 3.0563 3.1390 3.1390 3.2154 3.2154 3.2692 3.2692 3.3516 3.3516 3.4214 3.4214 3.4985 3.4985 3.5482 3.5482 3.7157 3.7157 3.7805 3.7805 5.5104 5.5104 5.6230 5.6230 5.9085 5.9085 6.0432 6.0432 6.2259 6.2259 6.3855 6.3855 6.8267 6.8267 6.9957 6.9957 7.1487 7.1487 7.2139 7.2139 7.7125 7.7125 7.9035 7.9035 8.0020 8.0020 8.1423 8.1423 8.3910 8.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5263-0.5972 ( 24823 PWs) bands (ev): -9.4064 -9.4064 -9.4049 -9.4049 -8.0738 -8.0738 -8.0603 -8.0603 -7.9276 -7.9276 -7.8978 -7.8978 -7.8496 -7.8496 -7.8298 -7.8298 -7.8111 -7.8111 -7.7710 -7.7710 -7.6178 -7.6178 -7.6081 -7.6081 -7.5116 -7.5116 -7.5073 -7.5073 -7.5000 -7.5000 -7.4916 -7.4916 -7.4693 -7.4693 -7.4566 -7.4566 -7.4246 -7.4246 -7.4070 -7.4070 -6.1158 -6.1158 -6.1110 -6.1110 -5.3356 -5.3356 -5.3344 -5.3344 -5.3328 -5.3328 -5.3310 -5.3310 -5.3283 -5.3283 -5.3257 -5.3257 -5.3215 -5.3215 -5.3191 -5.3191 -5.3161 -5.3161 -5.3135 -5.3135 -5.2999 -5.2999 -5.2980 -5.2980 -1.0133 -1.0133 -1.0030 -1.0030 -0.8484 -0.8484 -0.8198 -0.8198 -0.5899 -0.5899 -0.5480 -0.5480 -0.4199 -0.4199 -0.3165 -0.3165 -0.2381 -0.2381 -0.1469 -0.1469 1.1514 1.1514 1.2056 1.2056 1.5601 1.5601 1.6371 1.6371 1.7316 1.7316 1.8147 1.8147 1.8791 1.8791 1.9736 1.9736 2.0545 2.0545 2.1272 2.1272 2.2186 2.2186 2.2980 2.2980 2.4212 2.4212 2.4705 2.4705 2.5503 2.5503 2.6070 2.6070 2.6496 2.6496 2.7618 2.7618 2.8530 2.8530 2.9087 2.9087 3.0063 3.0063 3.0739 3.0739 3.1235 3.1235 3.2267 3.2267 3.2889 3.2889 3.3473 3.3473 3.5021 3.5021 3.5494 3.5494 3.7424 3.7424 3.8219 3.8219 5.5795 5.5795 5.7608 5.7608 5.9350 5.9350 6.1063 6.1063 6.2155 6.2155 6.2905 6.2905 6.7586 6.7586 6.8520 6.8520 7.0206 7.0206 7.0853 7.0853 7.6819 7.6819 7.8379 7.8379 8.0686 8.0686 8.1960 8.1960 8.2929 8.2929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2489 ev ! total energy = -924.08719584 Ry Harris-Foulkes estimate = -924.08719584 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -185.49269487 Ry hartree contribution = 168.00440003 Ry xc contribution = -350.94707752 Ry ewald contribution = -555.65182349 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file Tl2TeI6.save init_run : 9.61s CPU 9.79s WALL ( 1 calls) electrons : 923.02s CPU 928.65s WALL ( 1 calls) Called by init_run: wfcinit : 8.81s CPU 8.90s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 777.36s CPU 781.97s WALL ( 33 calls) sum_band : 134.88s CPU 135.83s WALL ( 33 calls) v_of_rho : 0.34s CPU 0.37s WALL ( 33 calls) v_h : 0.03s CPU 0.03s WALL ( 33 calls) v_xc : 0.31s CPU 0.34s WALL ( 33 calls) newd : 9.81s CPU 9.87s WALL ( 33 calls) mix_rho : 0.41s CPU 0.41s WALL ( 33 calls) Called by c_bands: init_us_2 : 2.47s CPU 2.41s WALL ( 1273 calls) cegterg : 736.40s CPU 740.71s WALL ( 627 calls) Called by sum_band: sum_band:bec : 14.45s CPU 14.47s WALL ( 627 calls) addusdens : 5.92s CPU 5.93s WALL ( 33 calls) Called by *egterg: h_psi : 492.26s CPU 496.49s WALL ( 2283 calls) s_psi : 68.28s CPU 68.12s WALL ( 2283 calls) g_psi : 0.63s CPU 0.67s WALL ( 1637 calls) cdiaghg : 99.98s CPU 100.14s WALL ( 2245 calls) cegterg:over : 28.91s CPU 28.94s WALL ( 1637 calls) cegterg:upda : 20.92s CPU 21.00s WALL ( 1637 calls) cegterg:last : 10.68s CPU 10.66s WALL ( 627 calls) cdiaghg:chol : 4.34s CPU 4.37s WALL ( 2245 calls) cdiaghg:inve : 3.44s CPU 3.43s WALL ( 2245 calls) cdiaghg:para : 7.44s CPU 7.37s WALL ( 4490 calls) Called by h_psi: h_psi:vloc : 380.72s CPU 384.91s WALL ( 2283 calls) h_psi:vnl : 110.02s CPU 110.11s WALL ( 2283 calls) add_vuspsi : 57.70s CPU 57.72s WALL ( 2283 calls) General routines calbec : 74.56s CPU 74.72s WALL ( 2910 calls) fft : 1.00s CPU 0.96s WALL ( 1017 calls) ffts : 0.24s CPU 0.25s WALL ( 264 calls) fftw : 451.16s CPU 455.91s WALL ( 1259452 calls) interpolate : 0.48s CPU 0.50s WALL ( 264 calls) Parallel routines fft_scatter : 267.80s CPU 270.01s WALL ( 1260733 calls) PWSCF : 15m49.69s CPU 15m59.13s WALL This run was terminated on: 3:12:37 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=