Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:35 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 67 37 10 3241 1317 196 Max 68 38 11 3247 1350 202 Sum 4879 2689 759 233589 96183 14293 bravais-lattice index = 14 lattice parameter (alat) = 18.3285 a.u. unit-cell volume = 2359.8307 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 325.0000 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)= 18.328452 celldm(2)= 0.561295 celldm(3)= 0.689762 celldm(4)= 0.141420 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 0.561295 0.000000 ) a(3) = ( 0.000000 0.097546 0.682830 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.781594 -0.254510 ) b(3) = ( 0.000000 0.000000 1.464494 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3661236), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.7322472), wk = 0.0166667 k( 4) = ( 0.0000000 0.3563189 -0.0509020), wk = 0.0333333 k( 5) = ( 0.0000000 0.3563189 0.3152215), wk = 0.0333333 k( 6) = ( 0.0000000 0.3563189 -0.7831492), wk = 0.0333333 k( 7) = ( 0.0000000 0.3563189 -0.4170256), wk = 0.0333333 k( 8) = ( 0.0000000 0.7126378 -0.1018041), wk = 0.0333333 k( 9) = ( 0.0000000 0.7126378 0.2643195), wk = 0.0333333 k( 10) = ( 0.0000000 0.7126378 -0.8340513), wk = 0.0333333 k( 11) = ( 0.0000000 0.7126378 -0.4679277), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.3661236), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.7322472), wk = 0.0333333 k( 15) = ( 0.3333333 0.3563189 -0.0509020), wk = 0.0666667 k( 16) = ( 0.3333333 0.3563189 0.3152215), wk = 0.0666667 k( 17) = ( 0.3333333 0.3563189 -0.7831492), wk = 0.0666667 k( 18) = ( 0.3333333 0.3563189 -0.4170256), wk = 0.0666667 k( 19) = ( 0.3333333 0.7126378 -0.1018041), wk = 0.0666667 k( 20) = ( 0.3333333 0.7126378 0.2643195), wk = 0.0666667 k( 21) = ( 0.3333333 0.7126378 -0.8340513), wk = 0.0666667 k( 22) = ( 0.3333333 0.7126378 -0.4679277), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0333333 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0333333 k( 12) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0666667 k( 14) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0333333 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 17) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0666667 k( 18) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0666667 k( 19) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0666667 k( 20) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 21) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0666667 k( 22) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0666667 Dense grid: 233589 G-vectors FFT dimensions: ( 108, 60, 75) Smooth grid: 96183 G-vectors FFT dimensions: ( 80, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 346, 144) NL pseudopotentials 1.15 Mb ( 173, 436) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.02 Mb ( 3245) G-vector shells 0.02 Mb ( 3107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 346, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.92 Mb ( 436, 2, 144) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 119.98734, renormalised to 120.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 87.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.9 secs total energy = -836.99709213 Ry Harris-Foulkes estimate = -837.78938384 Ry estimated scf accuracy < 1.03944908 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 4.5 total cpu time spent up to now is 54.5 secs total energy = -836.57667311 Ry Harris-Foulkes estimate = -837.81357260 Ry estimated scf accuracy < 5.59398367 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 5.0 negative rho (up, down): 1.860E-02 0.000E+00 total cpu time spent up to now is 80.5 secs total energy = -742.54332499 Ry Harris-Foulkes estimate = -913.08642891 Ry estimated scf accuracy < 150045.55677351 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 9.2 total cpu time spent up to now is 107.5 secs total energy = -836.41933758 Ry Harris-Foulkes estimate = -837.36215376 Ry estimated scf accuracy < 103.88401510 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 3.0 total cpu time spent up to now is 122.8 secs total energy = -837.41104812 Ry Harris-Foulkes estimate = -837.23072885 Ry estimated scf accuracy < 0.76160541 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 134.1 secs total energy = -837.45000709 Ry Harris-Foulkes estimate = -837.42283597 Ry estimated scf accuracy < 0.65902850 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 146.9 secs total energy = -837.42483575 Ry Harris-Foulkes estimate = -837.49176589 Ry estimated scf accuracy < 4.50328908 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 159.6 secs total energy = -837.45951315 Ry Harris-Foulkes estimate = -837.46166117 Ry estimated scf accuracy < 0.62518664 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 170.9 secs total energy = -837.45874950 Ry Harris-Foulkes estimate = -837.46338106 Ry estimated scf accuracy < 0.76913272 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 182.2 secs total energy = -837.46010412 Ry Harris-Foulkes estimate = -837.46085420 Ry estimated scf accuracy < 0.54551772 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 193.5 secs total energy = -837.45867979 Ry Harris-Foulkes estimate = -837.46183907 Ry estimated scf accuracy < 0.63702739 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 204.9 secs total energy = -837.43051506 Ry Harris-Foulkes estimate = -837.46026718 Ry estimated scf accuracy < 0.48782430 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 217.9 secs total energy = -837.43045770 Ry Harris-Foulkes estimate = -837.47899161 Ry estimated scf accuracy < 2.26940275 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 230.5 secs total energy = -837.45469351 Ry Harris-Foulkes estimate = -837.45556444 Ry estimated scf accuracy < 0.01654443 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 4.8 total cpu time spent up to now is 246.0 secs total energy = -837.45502897 Ry Harris-Foulkes estimate = -837.45580054 Ry estimated scf accuracy < 0.03262547 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 258.1 secs total energy = -837.45539855 Ry Harris-Foulkes estimate = -837.45540958 Ry estimated scf accuracy < 0.00031364 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 5.1 total cpu time spent up to now is 274.0 secs total energy = -837.45539780 Ry Harris-Foulkes estimate = -837.45542842 Ry estimated scf accuracy < 0.00120325 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 2.0 total cpu time spent up to now is 286.6 secs total energy = -837.45541338 Ry Harris-Foulkes estimate = -837.45541575 Ry estimated scf accuracy < 0.00005988 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 300.0 secs total energy = -837.45539889 Ry Harris-Foulkes estimate = -837.45543142 Ry estimated scf accuracy < 0.00157613 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 313.3 secs total energy = -837.45541491 Ry Harris-Foulkes estimate = -837.45541535 Ry estimated scf accuracy < 0.00000324 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 326.7 secs total energy = -837.45541473 Ry Harris-Foulkes estimate = -837.45541557 Ry estimated scf accuracy < 0.00003150 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.0 total cpu time spent up to now is 339.8 secs total energy = -837.45541515 Ry Harris-Foulkes estimate = -837.45541529 Ry estimated scf accuracy < 0.00000351 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 1.1 total cpu time spent up to now is 351.2 secs total energy = -837.45541521 Ry Harris-Foulkes estimate = -837.45541523 Ry estimated scf accuracy < 0.00000044 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 362.6 secs total energy = -837.45541522 Ry Harris-Foulkes estimate = -837.45541522 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 377.3 secs total energy = -837.45541519 Ry Harris-Foulkes estimate = -837.45541526 Ry estimated scf accuracy < 0.00000326 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 2.9 total cpu time spent up to now is 392.1 secs total energy = -837.45541522 Ry Harris-Foulkes estimate = -837.45541522 Ry estimated scf accuracy < 0.00000006 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 405.1 secs total energy = -837.45541522 Ry Harris-Foulkes estimate = -837.45541522 Ry estimated scf accuracy < 0.00000004 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 417.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12039 PWs) bands (ev): -7.1741 -7.1741 -7.0067 -7.0067 -5.7534 -5.7534 -5.7167 -5.7167 -5.6510 -5.6510 -5.6152 -5.6152 -5.2987 -5.2987 -5.2940 -5.2940 -5.2596 -5.2596 -5.2585 -5.2585 -5.2487 -5.2487 -5.2406 -5.2406 -5.2406 -5.2406 -5.1858 -5.1858 -5.1851 -5.1851 -5.0563 -5.0563 -5.0272 -5.0272 -4.8869 -4.8869 -3.1670 -3.1670 -3.1669 -3.1669 -3.1446 -3.1446 -3.1283 -3.1283 -3.1232 -3.1232 -3.1075 -3.1075 -3.1042 -3.1042 -3.0889 -3.0889 -3.0832 -3.0832 -3.0686 -3.0686 -3.0460 -3.0460 -3.0144 -3.0144 -3.0071 -3.0071 -3.0050 -3.0050 -2.9808 -2.9808 -2.9662 -2.9662 -2.9444 -2.9444 -2.9059 -2.9059 -0.2519 -0.2519 0.6045 0.6045 1.0610 1.0610 1.0671 1.0671 1.4242 1.4242 1.9203 1.9203 2.1089 2.1089 2.1649 2.1649 2.3642 2.3642 2.5202 2.5202 2.9163 2.9163 3.3976 3.3976 3.6358 3.6358 3.6629 3.6629 4.0905 4.0905 4.4285 4.4285 4.9980 4.9980 5.0671 5.0671 5.1516 5.1516 5.2873 5.2873 5.3250 5.3250 5.5429 5.5429 5.5577 5.5577 6.2111 6.2111 8.0198 8.0198 8.2135 8.2135 8.8821 8.8821 9.1511 9.1511 9.4156 9.4156 9.6728 9.6728 9.8362 9.8362 9.9456 9.9456 10.2521 10.2521 10.6512 10.6512 10.9652 10.9652 11.0717 11.0717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3661 ( 12029 PWs) bands (ev): -7.1387 -7.1387 -7.0186 -7.0186 -5.7409 -5.7409 -5.6932 -5.6932 -5.6579 -5.6579 -5.5657 -5.5657 -5.3022 -5.3022 -5.2925 -5.2925 -5.2635 -5.2635 -5.2573 -5.2573 -5.2461 -5.2461 -5.2395 -5.2395 -5.2334 -5.2334 -5.1954 -5.1954 -5.1878 -5.1878 -5.0999 -5.0999 -5.0361 -5.0361 -4.9170 -4.9170 -3.1735 -3.1735 -3.1716 -3.1716 -3.1515 -3.1515 -3.1381 -3.1381 -3.1205 -3.1205 -3.1136 -3.1136 -3.1015 -3.1015 -3.0864 -3.0864 -3.0796 -3.0796 -3.0576 -3.0576 -3.0457 -3.0457 -3.0318 -3.0318 -3.0136 -3.0136 -3.0027 -3.0027 -2.9817 -2.9817 -2.9724 -2.9724 -2.9611 -2.9611 -2.9262 -2.9262 -0.2144 -0.2144 0.3056 0.3056 0.8704 0.8704 1.1054 1.1054 1.5611 1.5611 1.6700 1.6700 2.0337 2.0337 2.1486 2.1486 2.5361 2.5361 2.7739 2.7739 2.9957 2.9957 3.1184 3.1184 3.7288 3.7288 3.9716 3.9716 4.5033 4.5033 4.7119 4.7119 4.8660 4.8660 4.9630 4.9630 5.2139 5.2139 5.4347 5.4347 5.6087 5.6087 5.7306 5.7306 5.7888 5.7888 6.3335 6.3335 7.6196 7.6196 8.4833 8.4833 8.5782 8.5782 9.0087 9.0087 9.1875 9.1875 9.3950 9.3950 9.6608 9.6608 9.8328 9.8328 10.0716 10.0716 10.3211 10.3211 10.7696 10.7696 11.0260 11.0261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7322 ( 11998 PWs) bands (ev): -7.0740 -7.0740 -7.0595 -7.0595 -5.7311 -5.7311 -5.6605 -5.6605 -5.6580 -5.6580 -5.5243 -5.5243 -5.3024 -5.3024 -5.2929 -5.2929 -5.2626 -5.2626 -5.2622 -5.2622 -5.2410 -5.2410 -5.2382 -5.2382 -5.2243 -5.2243 -5.2150 -5.2150 -5.1690 -5.1690 -5.1573 -5.1573 -5.0355 -5.0355 -4.9655 -4.9655 -3.1774 -3.1774 -3.1757 -3.1757 -3.1663 -3.1663 -3.1373 -3.1373 -3.1308 -3.1308 -3.1105 -3.1105 -3.0961 -3.0961 -3.0867 -3.0867 -3.0731 -3.0731 -3.0545 -3.0545 -3.0503 -3.0503 -3.0301 -3.0301 -3.0232 -3.0232 -3.0010 -3.0010 -2.9902 -2.9902 -2.9828 -2.9828 -2.9713 -2.9713 -2.9477 -2.9477 -0.1480 -0.1480 0.0666 0.0666 0.7175 0.7175 1.2625 1.2625 1.2898 1.2898 1.7236 1.7236 1.9440 1.9440 2.1827 2.1827 2.6285 2.6285 2.8796 2.8796 2.8934 2.8934 3.0704 3.0704 3.9366 3.9366 4.3417 4.3417 4.7944 4.7944 4.8699 4.8699 4.9296 4.9296 4.9468 4.9468 5.4393 5.4393 5.5562 5.5562 5.7577 5.7577 5.8720 5.8720 6.0117 6.0117 6.5180 6.5180 7.6468 7.6468 7.9508 7.9508 8.3048 8.3048 8.6474 8.6474 9.1317 9.1317 9.3514 9.3514 9.4152 9.4152 9.5476 9.5476 10.0503 10.0503 10.0706 10.0706 10.3603 10.3603 10.4912 10.4912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563-0.0509 ( 12064 PWs) bands (ev): -7.1286 -7.1286 -6.9977 -6.9977 -5.7600 -5.7600 -5.7181 -5.7181 -5.6739 -5.6739 -5.6019 -5.6019 -5.3042 -5.3042 -5.2916 -5.2916 -5.2664 -5.2664 -5.2576 -5.2576 -5.2479 -5.2479 -5.2412 -5.2412 -5.2364 -5.2364 -5.1826 -5.1826 -5.1533 -5.1533 -5.0896 -5.0896 -5.0272 -5.0272 -4.9033 -4.9033 -3.1658 -3.1658 -3.1584 -3.1584 -3.1407 -3.1407 -3.1336 -3.1336 -3.1184 -3.1184 -3.1126 -3.1126 -3.1042 -3.1042 -3.0900 -3.0900 -3.0694 -3.0694 -3.0437 -3.0437 -3.0370 -3.0370 -3.0279 -3.0279 -3.0125 -3.0125 -2.9919 -2.9919 -2.9893 -2.9893 -2.9760 -2.9760 -2.9527 -2.9527 -2.9063 -2.9063 -0.1458 -0.1458 0.6698 0.6698 0.9725 0.9725 1.0564 1.0564 1.2812 1.2812 1.6601 1.6601 1.7372 1.7372 1.8892 1.8892 2.6899 2.6899 2.9348 2.9348 3.0176 3.0176 3.1204 3.1204 3.2496 3.2496 3.8342 3.8342 4.2843 4.2843 4.3899 4.3899 4.7430 4.7430 5.0481 5.0481 5.2197 5.2197 5.3336 5.3336 5.5464 5.5464 5.6280 5.6280 5.7655 5.7655 6.1520 6.1520 8.2472 8.2472 8.4997 8.4997 8.6505 8.6505 9.0605 9.0605 9.4029 9.4029 9.5489 9.5489 9.8157 9.8157 10.2764 10.2764 10.6044 10.6044 10.8658 10.8658 10.9935 10.9935 11.3300 11.3300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563 0.3152 ( 12034 PWs) bands (ev): -7.1183 -7.1183 -6.9918 -6.9918 -5.7328 -5.7328 -5.7061 -5.7061 -5.6456 -5.6456 -5.5911 -5.5911 -5.3022 -5.3022 -5.2921 -5.2921 -5.2604 -5.2604 -5.2561 -5.2561 -5.2455 -5.2455 -5.2391 -5.2391 -5.2354 -5.2354 -5.1953 -5.1953 -5.1688 -5.1688 -5.1031 -5.1031 -5.0407 -5.0407 -4.9245 -4.9245 -3.1684 -3.1684 -3.1598 -3.1598 -3.1419 -3.1419 -3.1262 -3.1262 -3.1206 -3.1206 -3.1130 -3.1130 -3.0960 -3.0960 -3.0900 -3.0900 -3.0743 -3.0743 -3.0668 -3.0668 -3.0428 -3.0428 -3.0346 -3.0346 -3.0144 -3.0144 -3.0042 -3.0042 -2.9907 -2.9907 -2.9732 -2.9732 -2.9667 -2.9667 -2.9175 -2.9175 -0.3030 -0.3030 0.3923 0.3923 0.9084 0.9084 0.9492 0.9492 1.2098 1.2098 1.5909 1.5909 1.7388 1.7388 2.5907 2.5907 2.7370 2.7370 2.7800 2.7800 2.8988 2.8988 3.1124 3.1124 3.5801 3.5801 4.0389 4.0389 4.4960 4.4960 4.5658 4.5658 4.8212 4.8212 4.9965 4.9965 5.3789 5.3789 5.4819 5.4819 5.5174 5.5174 5.6548 5.6548 5.8573 5.8573 6.3920 6.3920 7.9846 7.9846 8.3471 8.3471 8.7649 8.7649 8.9191 8.9191 9.0930 9.0930 9.5485 9.5485 9.8017 9.8017 10.0786 10.0786 10.3327 10.3327 10.5680 10.5680 10.7148 10.7148 10.9403 10.9403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563-0.7831 ( 12011 PWs) bands (ev): -7.0668 -7.0668 -7.0177 -7.0177 -5.7268 -5.7268 -5.6785 -5.6785 -5.6463 -5.6463 -5.5416 -5.5416 -5.3050 -5.3050 -5.2938 -5.2938 -5.2603 -5.2603 -5.2529 -5.2529 -5.2442 -5.2442 -5.2397 -5.2397 -5.2249 -5.2249 -5.2097 -5.2097 -5.1853 -5.1853 -5.1280 -5.1280 -5.0535 -5.0535 -4.9627 -4.9627 -3.1729 -3.1729 -3.1649 -3.1649 -3.1511 -3.1511 -3.1370 -3.1370 -3.1267 -3.1267 -3.1041 -3.1041 -3.0933 -3.0933 -3.0829 -3.0829 -3.0748 -3.0748 -3.0609 -3.0609 -3.0459 -3.0459 -3.0380 -3.0380 -3.0243 -3.0243 -3.0103 -3.0103 -2.9943 -2.9943 -2.9831 -2.9831 -2.9751 -2.9751 -2.9342 -2.9342 -0.2123 -0.2123 0.1751 0.1751 0.7117 0.7117 0.9463 0.9463 1.0810 1.0810 1.7446 1.7446 1.8274 1.8274 2.4272 2.4272 2.4687 2.4687 2.5064 2.5064 3.1005 3.1005 3.1647 3.1647 3.8342 3.8342 4.4711 4.4711 4.9248 4.9248 5.0289 5.0289 5.1895 5.1895 5.2245 5.2245 5.2461 5.2461 5.5571 5.5571 5.6976 5.6976 5.8099 5.8099 5.8480 5.8480 6.4600 6.4600 7.7818 7.7818 8.0589 8.0589 8.5255 8.5255 8.6695 8.6695 8.9312 8.9312 9.1416 9.1416 9.5232 9.5232 9.7404 9.7404 9.8386 9.8386 10.0913 10.0913 10.5944 10.5944 10.8698 10.8698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563-0.4170 ( 12035 PWs) bands (ev): -7.0809 -7.0809 -7.0202 -7.0202 -5.7505 -5.7505 -5.6921 -5.6921 -5.6760 -5.6760 -5.5575 -5.5575 -5.3080 -5.3080 -5.2936 -5.2936 -5.2660 -5.2660 -5.2550 -5.2550 -5.2479 -5.2479 -5.2415 -5.2415 -5.2300 -5.2300 -5.1864 -5.1864 -5.1785 -5.1785 -5.1106 -5.1106 -5.0387 -5.0387 -4.9367 -4.9367 -3.1691 -3.1691 -3.1649 -3.1649 -3.1528 -3.1528 -3.1415 -3.1415 -3.1201 -3.1201 -3.1074 -3.1074 -3.0961 -3.0961 -3.0850 -3.0850 -3.0723 -3.0723 -3.0442 -3.0442 -3.0434 -3.0434 -3.0256 -3.0256 -3.0129 -3.0129 -3.0015 -3.0015 -2.9904 -2.9904 -2.9856 -2.9856 -2.9642 -2.9642 -2.9259 -2.9259 0.0609 0.0609 0.2025 0.2025 0.8146 0.8146 0.9172 0.9172 1.3748 1.3748 1.6805 1.6805 1.9480 1.9480 2.0097 2.0097 2.1764 2.1764 2.7582 2.7582 2.9815 2.9815 3.1786 3.1786 3.5667 3.5667 4.2155 4.2155 4.7134 4.7134 4.8686 4.8686 5.1248 5.1248 5.1842 5.1842 5.2523 5.2523 5.4150 5.4150 5.5129 5.5129 5.7807 5.7807 5.8971 5.8971 6.1108 6.1108 7.9224 7.9224 8.0918 8.0918 8.5153 8.5153 8.8369 8.8369 9.1106 9.1106 9.6395 9.6395 9.8043 9.8043 10.1395 10.1395 10.2994 10.2994 10.5069 10.5069 10.7342 10.7342 10.8771 10.8771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126-0.1018 ( 12053 PWs) bands (ev): -7.0400 -7.0400 -6.9918 -6.9918 -5.7658 -5.7658 -5.7349 -5.7349 -5.6784 -5.6784 -5.6125 -5.6125 -5.3041 -5.3041 -5.2962 -5.2962 -5.2675 -5.2675 -5.2537 -5.2537 -5.2490 -5.2490 -5.2393 -5.2393 -5.2299 -5.2299 -5.1756 -5.1756 -5.1540 -5.1540 -5.1173 -5.1173 -5.0071 -5.0071 -4.9364 -4.9364 -3.1567 -3.1567 -3.1541 -3.1541 -3.1324 -3.1324 -3.1233 -3.1233 -3.1113 -3.1113 -3.1054 -3.1054 -3.0914 -3.0914 -3.0838 -3.0838 -3.0657 -3.0657 -3.0557 -3.0557 -3.0471 -3.0471 -3.0299 -3.0299 -3.0178 -3.0178 -2.9953 -2.9953 -2.9890 -2.9890 -2.9858 -2.9858 -2.9403 -2.9403 -2.9068 -2.9068 0.1361 0.1361 0.5049 0.5049 0.8695 0.8695 0.9625 0.9625 1.1611 1.1611 1.3184 1.3184 1.6123 1.6123 2.1615 2.1615 2.4625 2.4625 2.7575 2.7575 2.8331 2.8331 3.1715 3.1715 3.2679 3.2679 3.4230 3.4230 4.1824 4.1824 4.6315 4.6315 4.8664 4.8664 5.3473 5.3473 5.3791 5.3791 5.4565 5.4565 5.5718 5.5718 5.8533 5.8533 5.9396 5.9396 6.0828 6.0828 8.0222 8.0222 8.5391 8.5391 9.0053 9.0053 9.2564 9.2564 9.4812 9.4812 9.7563 9.7563 10.2633 10.2633 10.4104 10.4104 10.7225 10.7225 10.8587 10.8587 11.0284 11.0284 11.2851 11.2851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126 0.2643 ( 12042 PWs) bands (ev): -7.0487 -7.0487 -6.9720 -6.9720 -5.7359 -5.7359 -5.7206 -5.7206 -5.6551 -5.6551 -5.5969 -5.5969 -5.3040 -5.3040 -5.2938 -5.2938 -5.2665 -5.2665 -5.2575 -5.2575 -5.2450 -5.2450 -5.2373 -5.2373 -5.2306 -5.2306 -5.1816 -5.1816 -5.1580 -5.1580 -5.1240 -5.1240 -5.0319 -5.0319 -4.9519 -4.9519 -3.1643 -3.1643 -3.1528 -3.1528 -3.1355 -3.1355 -3.1229 -3.1229 -3.1113 -3.1113 -3.1067 -3.1067 -3.0897 -3.0897 -3.0801 -3.0801 -3.0742 -3.0742 -3.0611 -3.0611 -3.0399 -3.0399 -3.0310 -3.0310 -3.0181 -3.0181 -3.0034 -3.0034 -2.9952 -2.9952 -2.9873 -2.9873 -2.9630 -2.9630 -2.9207 -2.9207 -0.1499 -0.1499 0.4506 0.4506 0.7926 0.7926 0.9765 0.9765 1.1056 1.1056 1.1503 1.1503 1.2669 1.2669 2.1311 2.1311 2.9413 2.9413 2.9534 2.9534 3.0792 3.0792 3.1077 3.1077 3.5708 3.5708 3.9799 3.9799 4.4626 4.4626 4.5972 4.5972 5.0091 5.0091 5.2910 5.2910 5.3490 5.3490 5.3597 5.3597 5.7181 5.7181 5.8477 5.8477 6.0412 6.0412 6.1815 6.1815 8.0401 8.0401 8.2516 8.2516 8.8440 8.8440 9.0344 9.0344 9.2894 9.2894 9.5543 9.5543 9.8908 9.8908 10.2192 10.2192 10.4335 10.4335 10.5491 10.5491 10.7809 10.7809 11.1284 11.1284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126-0.8341 ( 12036 PWs) bands (ev): -7.0318 -7.0318 -6.9709 -6.9709 -5.7175 -5.7175 -5.7007 -5.7007 -5.6384 -5.6384 -5.5684 -5.5684 -5.3054 -5.3054 -5.2951 -5.2951 -5.2629 -5.2629 -5.2567 -5.2567 -5.2435 -5.2435 -5.2356 -5.2356 -5.2208 -5.2208 -5.2145 -5.2145 -5.1561 -5.1561 -5.1376 -5.1376 -5.0484 -5.0484 -4.9775 -4.9775 -3.1685 -3.1685 -3.1545 -3.1545 -3.1409 -3.1409 -3.1333 -3.1333 -3.1145 -3.1145 -3.0957 -3.0957 -3.0830 -3.0830 -3.0761 -3.0761 -3.0689 -3.0689 -3.0554 -3.0554 -3.0510 -3.0510 -3.0446 -3.0446 -3.0317 -3.0317 -3.0116 -3.0116 -3.0013 -3.0013 -2.9852 -2.9852 -2.9719 -2.9719 -2.9354 -2.9354 -0.1703 -0.1703 0.2326 0.2326 0.6476 0.6476 0.7671 0.7671 0.9869 0.9869 1.2154 1.2154 1.4902 1.4902 1.8999 1.8999 2.7684 2.7684 2.9943 2.9943 3.0831 3.0831 3.4025 3.4025 3.9105 3.9105 4.6034 4.6034 4.7423 4.7423 5.1282 5.1282 5.2428 5.2428 5.3228 5.3228 5.3702 5.3702 5.6044 5.6044 5.6237 5.6237 5.7346 5.7346 6.0474 6.0474 6.3495 6.3495 7.5261 7.5261 8.1401 8.1401 8.4550 8.4550 8.7689 8.7689 9.0128 9.0128 9.4505 9.4505 9.7094 9.7094 9.9162 9.9162 10.0152 10.0152 10.4402 10.4402 10.7752 10.7752 10.8971 10.8971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126-0.4679 ( 12029 PWs) bands (ev): -7.0125 -7.0125 -7.0014 -7.0014 -5.7470 -5.7470 -5.7167 -5.7167 -5.6636 -5.6636 -5.5854 -5.5854 -5.3059 -5.3059 -5.2979 -5.2979 -5.2656 -5.2656 -5.2527 -5.2527 -5.2451 -5.2451 -5.2420 -5.2420 -5.2257 -5.2257 -5.1984 -5.1984 -5.1579 -5.1579 -5.1237 -5.1237 -5.0216 -5.0216 -4.9611 -4.9611 -3.1621 -3.1621 -3.1566 -3.1566 -3.1421 -3.1421 -3.1291 -3.1291 -3.1092 -3.1092 -3.0967 -3.0967 -3.0838 -3.0838 -3.0753 -3.0753 -3.0695 -3.0695 -3.0584 -3.0584 -3.0489 -3.0489 -3.0436 -3.0436 -3.0216 -3.0216 -3.0048 -3.0048 -3.0020 -3.0020 -2.9839 -2.9839 -2.9421 -2.9421 -2.9275 -2.9275 0.1223 0.1223 0.3221 0.3221 0.6361 0.6361 0.7901 0.7901 1.0118 1.0118 1.4014 1.4014 1.7420 1.7420 1.9959 1.9959 2.5173 2.5173 2.5586 2.5586 3.1265 3.1265 3.2135 3.2135 3.4046 3.4046 4.0995 4.0995 4.8213 4.8213 4.8855 4.8855 5.0774 5.0774 5.3372 5.3372 5.3473 5.3473 5.5862 5.5862 5.6278 5.6278 5.6759 5.6759 5.9545 5.9545 6.2135 6.2135 7.5658 7.5658 8.5368 8.5368 8.9747 8.9747 9.1155 9.1155 9.3733 9.3733 9.4575 9.4575 9.8000 9.8000 10.1185 10.1185 10.3390 10.3390 10.5633 10.5633 10.6720 10.6720 11.0386 11.0387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12027 PWs) bands (ev): -7.1340 -7.1340 -7.0503 -7.0503 -5.7429 -5.7429 -5.7214 -5.7214 -5.6447 -5.6447 -5.6280 -5.6280 -5.2962 -5.2962 -5.2935 -5.2935 -5.2593 -5.2593 -5.2580 -5.2580 -5.2478 -5.2478 -5.2454 -5.2454 -5.2397 -5.2397 -5.2292 -5.2292 -5.1183 -5.1183 -5.0730 -5.0730 -4.9980 -4.9980 -4.9272 -4.9272 -3.1672 -3.1672 -3.1629 -3.1629 -3.1443 -3.1443 -3.1347 -3.1347 -3.1270 -3.1270 -3.1142 -3.1142 -3.0957 -3.0957 -3.0907 -3.0907 -3.0823 -3.0823 -3.0680 -3.0680 -3.0422 -3.0422 -3.0323 -3.0323 -3.0169 -3.0169 -3.0057 -3.0057 -2.9637 -2.9637 -2.9508 -2.9508 -2.9327 -2.9327 -2.9144 -2.9144 -0.0381 -0.0381 0.5065 0.5065 0.8260 0.8260 1.2487 1.2487 1.2675 1.2675 1.6102 1.6102 2.0659 2.0659 2.2590 2.2590 2.5026 2.5026 2.8869 2.8869 2.9020 2.9020 3.2530 3.2530 3.6689 3.6689 3.6955 3.6955 4.2603 4.2603 4.4768 4.4768 4.8879 4.8879 4.9577 4.9577 5.0441 5.0441 5.2897 5.2897 5.3701 5.3701 5.5327 5.5327 5.6857 5.6857 5.8980 5.8980 8.2630 8.2630 8.6032 8.6032 8.8305 8.8305 9.0372 9.0372 9.2853 9.2853 9.5465 9.5465 9.7002 9.7002 10.1432 10.1432 10.2603 10.2603 10.4661 10.4661 11.0538 11.0538 11.1798 11.1798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3661 ( 12002 PWs) bands (ev): -7.1083 -7.1083 -7.0481 -7.0481 -5.7413 -5.7413 -5.7186 -5.7186 -5.6248 -5.6248 -5.5810 -5.5810 -5.2992 -5.2992 -5.2923 -5.2923 -5.2620 -5.2620 -5.2593 -5.2593 -5.2476 -5.2476 -5.2404 -5.2404 -5.2335 -5.2335 -5.2262 -5.2262 -5.1446 -5.1446 -5.1104 -5.1104 -5.0126 -5.0126 -4.9428 -4.9428 -3.1728 -3.1728 -3.1692 -3.1692 -3.1525 -3.1525 -3.1421 -3.1421 -3.1225 -3.1225 -3.1150 -3.1150 -3.1023 -3.1023 -3.0850 -3.0850 -3.0786 -3.0786 -3.0640 -3.0640 -3.0450 -3.0450 -3.0319 -3.0319 -3.0221 -3.0221 -3.0073 -3.0073 -2.9820 -2.9820 -2.9603 -2.9603 -2.9458 -2.9458 -2.9261 -2.9261 -0.0067 -0.0067 0.4887 0.4887 0.5161 0.5161 0.9490 0.9490 1.5071 1.5071 1.5821 1.5821 1.9732 1.9732 2.1101 2.1101 2.6672 2.6672 2.9230 2.9230 3.1454 3.1454 3.3505 3.3505 3.6973 3.6973 3.8176 3.8176 4.4871 4.4871 4.7123 4.7123 4.8544 4.8544 5.0490 5.0490 5.2180 5.2180 5.3602 5.3602 5.5410 5.5410 5.6068 5.6068 5.9565 5.9565 6.0370 6.0370 7.9496 7.9496 8.4635 8.4635 8.6411 8.6411 8.9459 8.9459 9.0939 9.0939 9.3078 9.3078 9.7019 9.7019 10.0131 10.0131 10.1840 10.1840 10.3762 10.3762 10.6381 10.6381 10.8444 10.8444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.7322 ( 11994 PWs) bands (ev): -7.0676 -7.0676 -7.0603 -7.0603 -5.7353 -5.7353 -5.7154 -5.7154 -5.5956 -5.5956 -5.5444 -5.5444 -5.2984 -5.2984 -5.2927 -5.2927 -5.2641 -5.2641 -5.2611 -5.2611 -5.2484 -5.2484 -5.2388 -5.2388 -5.2206 -5.2206 -5.2156 -5.2156 -5.1705 -5.1705 -5.1596 -5.1596 -5.0132 -5.0132 -4.9778 -4.9778 -3.1790 -3.1790 -3.1774 -3.1774 -3.1609 -3.1609 -3.1448 -3.1448 -3.1200 -3.1200 -3.1133 -3.1133 -3.1021 -3.1021 -3.0900 -3.0900 -3.0771 -3.0771 -3.0634 -3.0634 -3.0431 -3.0431 -3.0297 -3.0297 -3.0225 -3.0225 -3.0090 -3.0090 -2.9917 -2.9917 -2.9852 -2.9852 -2.9557 -2.9557 -2.9373 -2.9373 0.0449 0.0449 0.2778 0.2778 0.4701 0.4701 0.8395 0.8395 1.4049 1.4049 1.5883 1.5883 2.0075 2.0075 2.0407 2.0407 2.7309 2.7309 2.8851 2.8851 3.2332 3.2332 3.2585 3.2585 3.8871 3.8871 4.2480 4.2480 4.6951 4.6951 4.8972 4.8972 5.0869 5.0869 5.1074 5.1074 5.3052 5.3052 5.4602 5.4602 5.5784 5.5784 5.6393 5.6393 6.2312 6.2312 6.3341 6.3341 7.8295 7.8295 8.2116 8.2116 8.4344 8.4344 8.5850 8.5850 8.8581 8.8581 8.9899 8.9899 9.4762 9.4762 9.8254 9.8254 9.9669 9.9669 10.1008 10.1008 10.4087 10.4087 10.7672 10.7672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563-0.0509 ( 12037 PWs) bands (ev): -7.0960 -7.0960 -7.0303 -7.0303 -5.7579 -5.7579 -5.7314 -5.7314 -5.6574 -5.6574 -5.6136 -5.6136 -5.3021 -5.3021 -5.2908 -5.2908 -5.2648 -5.2648 -5.2603 -5.2603 -5.2489 -5.2489 -5.2434 -5.2434 -5.2331 -5.2331 -5.2192 -5.2192 -5.1200 -5.1200 -5.0780 -5.0780 -5.0068 -5.0068 -4.9339 -4.9339 -3.1647 -3.1647 -3.1581 -3.1581 -3.1445 -3.1445 -3.1364 -3.1364 -3.1223 -3.1223 -3.1089 -3.1089 -3.0954 -3.0954 -3.0929 -3.0929 -3.0744 -3.0744 -3.0571 -3.0571 -3.0393 -3.0393 -3.0322 -3.0322 -3.0177 -3.0177 -2.9970 -2.9970 -2.9730 -2.9730 -2.9565 -2.9565 -2.9364 -2.9364 -2.9166 -2.9166 0.0355 0.0355 0.4801 0.4801 0.8970 0.8970 1.1429 1.1429 1.2569 1.2569 1.5037 1.5037 1.8298 1.8298 2.1221 2.1221 2.2873 2.2873 2.7715 2.7715 3.0664 3.0664 3.3189 3.3189 3.5501 3.5501 3.7137 3.7137 4.3626 4.3626 4.6211 4.6211 4.7697 4.7697 4.9239 4.9239 5.1765 5.1765 5.3591 5.3591 5.4536 5.4536 5.6456 5.6456 5.7257 5.7257 5.8108 5.8108 8.3701 8.3701 8.6196 8.6196 8.9857 8.9857 9.1773 9.1773 9.3558 9.3558 9.7156 9.7156 9.9110 9.9110 10.1520 10.1520 10.3905 10.3905 10.6005 10.6005 10.8936 10.8936 11.2269 11.2269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563 0.3152 ( 12012 PWs) bands (ev): -7.0868 -7.0868 -7.0234 -7.0234 -5.7304 -5.7304 -5.7129 -5.7129 -5.6322 -5.6322 -5.6041 -5.6041 -5.2988 -5.2988 -5.2916 -5.2916 -5.2605 -5.2605 -5.2570 -5.2570 -5.2470 -5.2470 -5.2444 -5.2444 -5.2316 -5.2316 -5.2212 -5.2212 -5.1361 -5.1361 -5.1022 -5.1022 -5.0182 -5.0182 -4.9579 -4.9579 -3.1698 -3.1698 -3.1573 -3.1573 -3.1461 -3.1461 -3.1363 -3.1363 -3.1162 -3.1162 -3.1086 -3.1086 -3.0964 -3.0964 -3.0894 -3.0894 -3.0730 -3.0730 -3.0649 -3.0649 -3.0498 -3.0498 -3.0404 -3.0404 -3.0227 -3.0227 -3.0073 -3.0073 -2.9831 -2.9831 -2.9651 -2.9651 -2.9474 -2.9474 -2.9227 -2.9227 -0.1093 -0.1093 0.3355 0.3355 0.7257 0.7257 0.9397 0.9397 1.1376 1.1376 1.3875 1.3875 2.0831 2.0831 2.4839 2.4839 2.6846 2.6846 2.9543 2.9543 3.0332 3.0332 3.1785 3.1785 3.5133 3.5133 3.7222 3.7222 4.5803 4.5803 4.7216 4.7216 4.8493 4.8493 4.9368 4.9368 5.3197 5.3197 5.5145 5.5145 5.5240 5.5240 5.7561 5.7561 5.8559 5.8559 5.9851 5.9851 8.3188 8.3188 8.5713 8.5713 8.8171 8.8171 9.0933 9.0933 9.3265 9.3265 9.5005 9.5005 9.7157 9.7157 9.9414 9.9414 10.2202 10.2202 10.4466 10.4466 10.5828 10.5828 10.9680 10.9680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563-0.7831 ( 12011 PWs) bands (ev): -7.0526 -7.0526 -7.0278 -7.0278 -5.7261 -5.7261 -5.7063 -5.7063 -5.6126 -5.6126 -5.5599 -5.5599 -5.3001 -5.3001 -5.2936 -5.2936 -5.2602 -5.2602 -5.2551 -5.2551 -5.2478 -5.2478 -5.2413 -5.2413 -5.2176 -5.2176 -5.2121 -5.2121 -5.1899 -5.1899 -5.1430 -5.1430 -5.0209 -5.0209 -4.9778 -4.9778 -3.1761 -3.1761 -3.1611 -3.1611 -3.1518 -3.1518 -3.1431 -3.1431 -3.1147 -3.1147 -3.1104 -3.1104 -3.0990 -3.0990 -3.0829 -3.0829 -3.0737 -3.0737 -3.0657 -3.0657 -3.0522 -3.0522 -3.0400 -3.0400 -3.0213 -3.0213 -3.0144 -3.0144 -2.9944 -2.9944 -2.9840 -2.9840 -2.9527 -2.9527 -2.9333 -2.9333 -0.0127 -0.0127 0.3191 0.3191 0.5436 0.5436 0.7132 0.7132 1.0515 1.0515 1.3230 1.3230 2.1559 2.1559 2.2994 2.2994 2.6165 2.6165 2.8467 2.8467 3.1207 3.1207 3.3375 3.3375 3.7256 3.7256 4.1469 4.1469 4.8547 4.8547 4.9693 4.9693 5.0995 5.0995 5.2018 5.2018 5.3719 5.3719 5.4426 5.4426 5.6872 5.6872 5.8219 5.8219 6.1481 6.1481 6.2794 6.2794 8.0229 8.0229 8.1862 8.1862 8.6215 8.6215 8.8236 8.8236 8.9842 8.9842 9.1264 9.1264 9.3540 9.3540 9.6073 9.6073 9.8955 9.8955 10.1749 10.1749 10.4380 10.4380 10.7648 10.7648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3563-0.4170 ( 12051 PWs) bands (ev): -7.0636 -7.0636 -7.0331 -7.0331 -5.7525 -5.7525 -5.7262 -5.7262 -5.6382 -5.6382 -5.5728 -5.5728 -5.3054 -5.3054 -5.2930 -5.2930 -5.2644 -5.2644 -5.2590 -5.2590 -5.2479 -5.2479 -5.2408 -5.2408 -5.2275 -5.2275 -5.2139 -5.2139 -5.1681 -5.1681 -5.1100 -5.1100 -5.0110 -5.0110 -4.9483 -4.9483 -3.1704 -3.1704 -3.1617 -3.1617 -3.1519 -3.1519 -3.1450 -3.1450 -3.1200 -3.1200 -3.1079 -3.1079 -3.0974 -3.0974 -3.0821 -3.0821 -3.0737 -3.0737 -3.0613 -3.0613 -3.0468 -3.0468 -3.0370 -3.0370 -3.0130 -3.0130 -3.0010 -3.0010 -2.9876 -2.9876 -2.9636 -2.9636 -2.9473 -2.9473 -2.9298 -2.9298 0.2271 0.2271 0.3547 0.3547 0.6319 0.6319 0.8601 0.8601 1.2374 1.2374 1.4497 1.4497 1.7459 1.7459 1.9901 1.9901 2.5313 2.5313 2.9411 2.9411 3.0717 3.0717 3.3260 3.3260 3.6865 3.6865 3.9823 3.9823 4.5510 4.5510 4.7466 4.7466 5.0521 5.0521 5.2127 5.2127 5.3335 5.3335 5.4926 5.4926 5.5960 5.5960 5.6626 5.6626 5.9293 5.9293 5.9572 5.9572 7.9593 7.9593 8.2558 8.2558 8.7384 8.7384 8.9077 8.9077 9.1286 9.1286 9.5935 9.5935 9.7679 9.7679 10.0087 10.0087 10.2962 10.2962 10.4526 10.4526 10.6594 10.6594 10.9367 10.9367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126-0.1018 ( 12045 PWs) bands (ev): -7.0259 -7.0259 -7.0016 -7.0016 -5.7645 -5.7645 -5.7466 -5.7466 -5.6635 -5.6635 -5.6260 -5.6260 -5.3035 -5.3035 -5.2957 -5.2957 -5.2648 -5.2648 -5.2599 -5.2599 -5.2461 -5.2461 -5.2391 -5.2391 -5.2261 -5.2261 -5.2007 -5.2007 -5.1600 -5.1600 -5.1189 -5.1189 -4.9787 -4.9787 -4.9366 -4.9366 -3.1601 -3.1601 -3.1548 -3.1548 -3.1352 -3.1352 -3.1295 -3.1295 -3.1113 -3.1113 -3.1016 -3.1016 -3.0925 -3.0925 -3.0835 -3.0835 -3.0703 -3.0703 -3.0644 -3.0644 -3.0483 -3.0483 -3.0406 -3.0406 -3.0108 -3.0108 -2.9952 -2.9952 -2.9780 -2.9780 -2.9600 -2.9600 -2.9362 -2.9362 -2.9118 -2.9118 0.2493 0.2493 0.5005 0.5005 0.7711 0.7711 0.9569 0.9569 1.1132 1.1132 1.1548 1.1548 2.0054 2.0054 2.1442 2.1442 2.4303 2.4303 2.6755 2.6755 2.7410 2.7410 3.1042 3.1042 3.3226 3.3226 3.3711 3.3711 4.4301 4.4301 4.6361 4.6361 4.8925 4.8925 5.0267 5.0267 5.2356 5.2356 5.4644 5.4644 5.7183 5.7183 5.7854 5.7854 5.9291 5.9291 6.0622 6.0622 8.5568 8.5568 8.7954 8.7954 9.1051 9.1051 9.2845 9.2845 9.5050 9.5050 9.6618 9.6618 10.0309 10.0309 10.3071 10.3071 10.6642 10.6642 10.7530 10.7530 11.0823 11.0823 11.2473 11.2473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126 0.2643 ( 12037 PWs) bands (ev): -7.0282 -7.0282 -6.9897 -6.9897 -5.7396 -5.7396 -5.7265 -5.7265 -5.6393 -5.6393 -5.6095 -5.6095 -5.3014 -5.3014 -5.2930 -5.2930 -5.2651 -5.2651 -5.2590 -5.2590 -5.2467 -5.2467 -5.2424 -5.2424 -5.2241 -5.2241 -5.2022 -5.2022 -5.1539 -5.1539 -5.1203 -5.1203 -5.0108 -5.0108 -4.9655 -4.9655 -3.1648 -3.1648 -3.1532 -3.1532 -3.1396 -3.1396 -3.1327 -3.1327 -3.1102 -3.1102 -3.1016 -3.1016 -3.0913 -3.0913 -3.0815 -3.0815 -3.0701 -3.0701 -3.0621 -3.0621 -3.0470 -3.0470 -3.0391 -3.0391 -3.0166 -3.0166 -3.0017 -3.0017 -2.9934 -2.9934 -2.9703 -2.9703 -2.9481 -2.9481 -2.9298 -2.9298 0.0001 0.0001 0.3694 0.3694 0.6211 0.6211 0.8615 0.8615 1.0604 1.0604 1.1877 1.1877 1.6783 1.6783 2.1918 2.1918 2.6139 2.6139 2.8347 2.8347 3.0691 3.0691 3.3095 3.3095 3.6032 3.6032 3.6431 3.6431 4.7196 4.7196 4.7693 4.7693 5.0485 5.0485 5.2156 5.2156 5.2706 5.2706 5.4963 5.4963 5.6502 5.6502 5.8206 5.8206 5.9093 5.9093 5.9882 5.9882 8.5001 8.5001 8.5425 8.5425 9.1091 9.1091 9.2095 9.2095 9.3550 9.3550 9.5550 9.5550 9.6996 9.6996 9.8606 9.8606 10.1841 10.1841 10.4390 10.4390 10.7671 10.7671 11.1594 11.1594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126-0.8341 ( 12023 PWs) bands (ev): -7.0151 -7.0151 -6.9845 -6.9845 -5.7191 -5.7191 -5.7076 -5.7076 -5.6208 -5.6208 -5.5839 -5.5839 -5.3007 -5.3007 -5.2947 -5.2947 -5.2624 -5.2624 -5.2569 -5.2569 -5.2466 -5.2466 -5.2428 -5.2428 -5.2187 -5.2187 -5.2004 -5.2004 -5.1749 -5.1749 -5.1418 -5.1418 -5.0269 -5.0269 -4.9906 -4.9906 -3.1671 -3.1671 -3.1561 -3.1561 -3.1457 -3.1457 -3.1353 -3.1353 -3.1114 -3.1114 -3.0971 -3.0971 -3.0858 -3.0858 -3.0776 -3.0776 -3.0687 -3.0687 -3.0620 -3.0620 -3.0503 -3.0503 -3.0441 -3.0441 -3.0270 -3.0270 -3.0161 -3.0161 -3.0023 -3.0023 -2.9800 -2.9800 -2.9550 -2.9550 -2.9398 -2.9398 -0.0058 -0.0058 0.3515 0.3515 0.4064 0.4064 0.6491 0.6491 0.9068 0.9068 1.1271 1.1271 1.7588 1.7588 2.1331 2.1331 2.5815 2.5815 2.8170 2.8170 3.2829 3.2829 3.4574 3.4574 3.8184 3.8184 4.1261 4.1261 5.0439 5.0439 5.1524 5.1524 5.2279 5.2279 5.3146 5.3146 5.3838 5.3838 5.4298 5.4298 5.6105 5.6105 5.9771 5.9771 6.0036 6.0036 6.1963 6.1963 8.0985 8.0985 8.3922 8.3922 8.6273 8.6273 8.8438 8.8438 9.0805 9.0805 9.2171 9.2171 9.5007 9.5007 9.6721 9.6721 9.9746 9.9746 10.2538 10.2538 10.5367 10.5367 10.7829 10.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126-0.4679 ( 12063 PWs) bands (ev): -7.0075 -7.0075 -7.0018 -7.0018 -5.7443 -5.7443 -5.7278 -5.7278 -5.6475 -5.6475 -5.6021 -5.6021 -5.3034 -5.3034 -5.2979 -5.2979 -5.2617 -5.2617 -5.2578 -5.2578 -5.2460 -5.2460 -5.2423 -5.2423 -5.2224 -5.2224 -5.1989 -5.1989 -5.1769 -5.1769 -5.1397 -5.1397 -4.9926 -4.9926 -4.9591 -4.9591 -3.1628 -3.1628 -3.1582 -3.1582 -3.1437 -3.1437 -3.1325 -3.1325 -3.1091 -3.1091 -3.0962 -3.0962 -3.0849 -3.0849 -3.0791 -3.0791 -3.0734 -3.0734 -3.0642 -3.0642 -3.0539 -3.0539 -3.0456 -3.0456 -3.0190 -3.0190 -3.0038 -3.0038 -2.9896 -2.9896 -2.9636 -2.9636 -2.9450 -2.9450 -2.9272 -2.9272 0.2755 0.2755 0.4906 0.4906 0.5869 0.5869 0.6486 0.6486 0.8334 0.8334 1.1063 1.1063 2.0705 2.0705 2.1986 2.1986 2.4048 2.4048 2.7148 2.7148 2.9279 2.9279 3.2209 3.2209 3.6410 3.6410 3.8037 3.8037 4.6088 4.6088 4.7884 4.7884 5.1000 5.1000 5.2083 5.2083 5.3577 5.3577 5.6120 5.6120 5.6825 5.6825 5.8619 5.8619 6.0105 6.0105 6.1249 6.1249 8.1248 8.1248 8.7165 8.7165 8.9342 8.9342 9.0704 9.0704 9.3506 9.3506 9.5742 9.5742 9.7562 9.7562 10.0754 10.0754 10.1928 10.1928 10.3563 10.3563 10.6862 10.6862 11.0023 11.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0076 ev ! total energy = -837.45541522 Ry Harris-Foulkes estimate = -837.45541522 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.52034511 Ry hartree contribution = 169.11615227 Ry xc contribution = -229.25881050 Ry ewald contribution = -592.79241188 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file Tl3BS3.save init_run : 5.58s CPU 5.81s WALL ( 1 calls) electrons : 403.64s CPU 407.64s WALL ( 1 calls) Called by init_run: wfcinit : 4.82s CPU 4.94s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 338.24s CPU 341.50s WALL ( 29 calls) sum_band : 58.96s CPU 59.64s WALL ( 29 calls) v_of_rho : 0.34s CPU 0.34s WALL ( 29 calls) v_h : 0.02s CPU 0.03s WALL ( 29 calls) v_xc : 0.32s CPU 0.31s WALL ( 29 calls) newd : 5.82s CPU 5.88s WALL ( 29 calls) mix_rho : 0.24s CPU 0.25s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.64s WALL ( 1298 calls) cegterg : 324.30s CPU 327.16s WALL ( 638 calls) Called by sum_band: sum_band:bec : 9.66s CPU 9.66s WALL ( 638 calls) addusdens : 3.36s CPU 3.39s WALL ( 29 calls) Called by *egterg: h_psi : 201.17s CPU 203.82s WALL ( 2279 calls) s_psi : 28.58s CPU 28.57s WALL ( 2279 calls) g_psi : 0.26s CPU 0.26s WALL ( 1619 calls) cdiaghg : 65.24s CPU 65.35s WALL ( 2235 calls) cegterg:over : 12.61s CPU 12.67s WALL ( 1619 calls) cegterg:upda : 7.71s CPU 7.73s WALL ( 1619 calls) cegterg:last : 4.36s CPU 4.37s WALL ( 650 calls) cdiaghg:chol : 3.06s CPU 3.16s WALL ( 2235 calls) cdiaghg:inve : 2.51s CPU 2.42s WALL ( 2235 calls) cdiaghg:para : 4.70s CPU 4.69s WALL ( 4470 calls) Called by h_psi: h_psi:vloc : 154.58s CPU 157.25s WALL ( 2279 calls) h_psi:vnl : 46.13s CPU 46.15s WALL ( 2279 calls) add_vuspsi : 25.08s CPU 25.10s WALL ( 2279 calls) General routines calbec : 30.04s CPU 30.07s WALL ( 2917 calls) fft : 0.79s CPU 0.81s WALL ( 893 calls) ffts : 0.10s CPU 0.08s WALL ( 232 calls) fftw : 178.26s CPU 181.44s WALL ( 1043312 calls) interpolate : 0.31s CPU 0.30s WALL ( 232 calls) Parallel routines fft_scatter : 113.66s CPU 115.62s WALL ( 1044437 calls) PWSCF : 6m58.84s CPU 7m 7.92s WALL This run was terminated on: 4:31:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=