Program PWSCF v.5.1.1 starts on 31Oct2015 at 0:55:20 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 152 45 13 8244 1311 211 Max 153 46 14 8246 1346 215 Sum 7325 2171 637 395745 63859 10185 bravais-lattice index = 14 lattice parameter (alat) = 12.2807 a.u. unit-cell volume = 1425.7553 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.280677 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /home/autes/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: /home/autes/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 V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) V 13.00 50.94150 V( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0320000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0320000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0320000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0320000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0320000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0320000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0320000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0320000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0320000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0320000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0320000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0320000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0320000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0320000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0320000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0320000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 395745 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 63859 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 360, 92) NL pseudopotentials 0.75 Mb ( 180, 272) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.06 Mb ( 8245) G-vector shells 0.01 Mb ( 1212) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 360, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 75.99301, renormalised to 76.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 80.1 secs per-process dynamical memory: 90.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.55E-04, avg # of iterations = 2.2 total cpu time spent up to now is 167.9 secs total energy = -578.94247651 Ry Harris-Foulkes estimate = -579.23531503 Ry estimated scf accuracy < 0.67489993 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 214.8 secs total energy = -578.94114851 Ry Harris-Foulkes estimate = -579.09055677 Ry estimated scf accuracy < 0.54996505 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 256.8 secs total energy = -578.98879648 Ry Harris-Foulkes estimate = -579.06095671 Ry estimated scf accuracy < 0.40932911 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 298.6 secs total energy = -579.00225881 Ry Harris-Foulkes estimate = -579.05526331 Ry estimated scf accuracy < 2.72612888 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 340.3 secs total energy = -579.02712858 Ry Harris-Foulkes estimate = -579.03104061 Ry estimated scf accuracy < 0.01694195 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 4.6 total cpu time spent up to now is 391.2 secs total energy = -579.03184055 Ry Harris-Foulkes estimate = -579.03294621 Ry estimated scf accuracy < 0.04977261 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 432.6 secs total energy = -579.02926281 Ry Harris-Foulkes estimate = -579.03256812 Ry estimated scf accuracy < 0.03482334 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 470.5 secs total energy = -579.03041551 Ry Harris-Foulkes estimate = -579.03052795 Ry estimated scf accuracy < 0.00114386 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 4.4 total cpu time spent up to now is 526.1 secs total energy = -579.03020594 Ry Harris-Foulkes estimate = -579.03071180 Ry estimated scf accuracy < 0.02147133 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 568.9 secs total energy = -579.03046546 Ry Harris-Foulkes estimate = -579.03050943 Ry estimated scf accuracy < 0.00015286 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 2.3 total cpu time spent up to now is 610.6 secs total energy = -579.03047816 Ry Harris-Foulkes estimate = -579.03048017 Ry estimated scf accuracy < 0.00005387 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-08, avg # of iterations = 2.4 total cpu time spent up to now is 652.5 secs total energy = -579.03047756 Ry Harris-Foulkes estimate = -579.03048034 Ry estimated scf accuracy < 0.00001868 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 2.2 total cpu time spent up to now is 695.7 secs total energy = -579.03047881 Ry Harris-Foulkes estimate = -579.03047954 Ry estimated scf accuracy < 0.00001459 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 737.6 secs total energy = -579.03047862 Ry Harris-Foulkes estimate = -579.03048004 Ry estimated scf accuracy < 0.00005641 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 779.6 secs total energy = -579.03047888 Ry Harris-Foulkes estimate = -579.03048029 Ry estimated scf accuracy < 0.00007799 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 822.8 secs total energy = -579.03047954 Ry Harris-Foulkes estimate = -579.03047980 Ry estimated scf accuracy < 0.00000100 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.5 total cpu time spent up to now is 873.2 secs total energy = -579.03047847 Ry Harris-Foulkes estimate = -579.03048104 Ry estimated scf accuracy < 0.00012582 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 921.3 secs total energy = -579.03047973 Ry Harris-Foulkes estimate = -579.03047976 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 970.1 secs total energy = -579.03047976 Ry Harris-Foulkes estimate = -579.03047977 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1012.2 secs total energy = -579.03047977 Ry Harris-Foulkes estimate = -579.03047977 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1056.9 secs total energy = -579.03047977 Ry Harris-Foulkes estimate = -579.03047977 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1099.0 secs total energy = -579.03047977 Ry Harris-Foulkes estimate = -579.03047977 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1143.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8007 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -6.1688 -6.1688 -5.6000 -5.6000 -5.5498 -5.5498 -5.5498 -5.5498 -5.3705 -5.3705 -5.3705 -5.3705 -5.2659 -5.2659 -4.9634 -4.9634 -4.9634 -4.9634 -4.9261 -4.9261 -3.2435 -3.2435 -3.2435 -3.2435 -3.1415 -3.1415 -3.1078 -3.1078 -3.1078 -3.1078 -3.0678 -3.0678 -3.0569 -3.0569 -3.0569 -3.0569 -2.9972 -2.9972 1.2954 1.2954 1.6259 1.6259 1.6259 1.6259 3.3064 3.3064 3.3377 3.3377 3.3377 3.3377 3.8221 3.8221 3.8221 3.8221 3.8963 3.8963 3.9643 3.9643 4.0195 4.0195 4.0633 4.0633 4.0633 4.0633 5.1309 5.1309 5.1309 5.1309 8.1868 8.1868 8.1868 8.1868 8.2847 8.2847 8.4522 8.4522 8.4522 8.4522 9.6242 9.6242 9.6242 9.6242 10.2650 10.2650 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 8036 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -6.0924 -6.0897 -5.6302 -5.5964 -5.5889 -5.5592 -5.5339 -5.4497 -5.3683 -5.3640 -5.3640 -5.3616 -5.2744 -5.2689 -5.1295 -5.0370 -4.9907 -4.9462 -4.9457 -4.8486 -3.2419 -3.2392 -3.2321 -3.2296 -3.1624 -3.1438 -3.1419 -3.1260 -3.1215 -3.1048 -3.0826 -3.0820 -3.0794 -3.0540 -3.0397 -3.0256 -2.9971 -2.9904 1.0591 1.0606 1.3072 1.3111 1.5801 1.5810 3.0962 3.1552 3.1877 3.2201 3.5783 3.5815 3.6973 3.7201 3.9327 3.9695 4.0793 4.0845 4.1186 4.1581 4.2306 4.2552 4.3244 4.3298 4.5130 4.5471 5.2252 5.2289 5.2343 5.2485 7.8515 7.8596 8.0098 8.0263 8.4147 8.4424 8.4716 8.4976 8.6912 8.7131 9.2397 9.3796 9.4591 9.6886 10.0422 10.1447 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 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 8006 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9356 -5.9218 -5.6726 -5.6024 -5.5707 -5.5529 -5.5265 -5.4528 -5.3613 -5.3523 -5.3429 -5.3208 -5.2917 -5.2746 -5.2430 -5.1462 -5.0509 -4.9906 -4.9429 -4.8662 -3.2374 -3.2352 -3.1992 -3.1975 -3.1771 -3.1587 -3.1478 -3.1387 -3.1360 -3.1304 -3.1218 -3.1130 -3.0749 -3.0506 -3.0443 -3.0349 -2.9902 -2.9822 0.7628 0.7646 0.9537 0.9565 1.5058 1.5063 3.0046 3.0120 3.0733 3.1016 3.7289 3.7423 3.7605 3.7691 3.8256 3.8294 4.0096 4.0226 4.3694 4.3918 4.7947 4.8106 4.9097 4.9383 5.1576 5.1828 5.4204 5.4274 5.6080 5.6318 7.5696 7.5729 7.7845 7.8500 7.9877 8.0300 8.5951 8.6055 8.8996 8.9151 9.1423 9.2625 9.3486 9.7067 9.9567 10.0091 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 0.0000 0.0000 0.0000 0.0000 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 0.2121 0.1225 ( 8036 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -6.0924 -6.0897 -5.6302 -5.5964 -5.5889 -5.5592 -5.5339 -5.4497 -5.3683 -5.3640 -5.3640 -5.3616 -5.2744 -5.2689 -5.1295 -5.0370 -4.9907 -4.9462 -4.9457 -4.8486 -3.2419 -3.2392 -3.2321 -3.2296 -3.1624 -3.1438 -3.1419 -3.1260 -3.1215 -3.1048 -3.0826 -3.0820 -3.0794 -3.0540 -3.0397 -3.0256 -2.9971 -2.9904 1.0591 1.0606 1.3072 1.3111 1.5801 1.5810 3.0962 3.1552 3.1877 3.2201 3.5783 3.5815 3.6973 3.7201 3.9327 3.9695 4.0793 4.0845 4.1186 4.1581 4.2306 4.2552 4.3244 4.3298 4.5130 4.5471 5.2252 5.2289 5.2343 5.2485 7.8515 7.8596 8.0098 8.0263 8.4147 8.4424 8.4716 8.4976 8.6912 8.7131 9.2397 9.3796 9.4591 9.6886 10.0422 10.1447 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 0.0000 0.0000 0.0000 0.0000 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 0.2121 0.3674 ( 8008 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -5.9717 -5.9647 -5.6560 -5.6096 -5.5793 -5.5447 -5.5139 -5.4535 -5.3616 -5.3522 -5.3513 -5.3441 -5.2950 -5.2798 -5.1675 -5.1132 -5.0727 -4.9735 -4.9693 -4.8478 -3.2361 -3.2342 -3.2113 -3.2087 -3.1795 -3.1599 -3.1490 -3.1339 -3.1252 -3.1139 -3.1063 -3.1001 -3.0900 -3.0614 -3.0513 -3.0199 -2.9883 -2.9874 0.8252 0.8272 0.9566 0.9590 1.5732 1.5740 3.0625 3.0954 3.1647 3.1825 3.3928 3.3966 3.8165 3.8278 4.0030 4.0161 4.0354 4.0415 4.4133 4.4322 4.5746 4.5812 4.8623 4.8775 4.9254 4.9422 5.4280 5.4371 5.4626 5.4778 7.6343 7.6611 7.8446 7.8850 8.2340 8.3428 8.4943 8.5155 8.8211 8.8453 9.0426 9.1516 9.4080 9.4858 10.0806 10.2087 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 0.0000 0.0000 0.0000 0.0000 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 0.2121 0.6124 ( 7994 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8721 -5.8683 -5.6677 -5.6147 -5.5756 -5.5385 -5.5040 -5.4974 -5.3521 -5.3477 -5.3317 -5.3272 -5.3092 -5.2975 -5.1818 -5.1796 -5.0993 -4.9932 -4.9295 -4.9262 -3.2318 -3.2313 -3.1888 -3.1822 -3.1696 -3.1670 -3.1530 -3.1504 -3.1376 -3.1327 -3.1230 -3.1178 -3.0826 -3.0658 -3.0631 -3.0229 -2.9895 -2.9852 0.6995 0.6998 0.7813 0.7825 1.5712 1.5743 3.0384 3.0436 3.1378 3.1472 3.3856 3.4047 3.8588 3.8593 3.9661 3.9716 4.0125 4.0280 4.5913 4.6041 4.9479 4.9525 5.0620 5.0780 5.2968 5.2968 5.3771 5.3821 5.6041 5.6069 7.6121 7.6257 7.7800 7.8339 8.0592 8.1789 8.5154 8.5883 8.8053 8.8105 9.0248 9.1252 9.4887 9.5421 9.6959 9.8726 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 0.0000 0.0000 0.0000 0.0000 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 0.4243 0.2449 ( 8006 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9356 -5.9218 -5.6726 -5.6024 -5.5707 -5.5529 -5.5265 -5.4528 -5.3613 -5.3523 -5.3429 -5.3208 -5.2917 -5.2746 -5.2430 -5.1462 -5.0509 -4.9906 -4.9429 -4.8662 -3.2374 -3.2352 -3.1992 -3.1975 -3.1771 -3.1587 -3.1478 -3.1387 -3.1360 -3.1304 -3.1218 -3.1130 -3.0749 -3.0506 -3.0443 -3.0349 -2.9902 -2.9822 0.7628 0.7646 0.9537 0.9565 1.5058 1.5063 3.0046 3.0120 3.0733 3.1016 3.7289 3.7423 3.7605 3.7691 3.8256 3.8294 4.0096 4.0226 4.3694 4.3918 4.7947 4.8106 4.9097 4.9383 5.1576 5.1828 5.4204 5.4274 5.6080 5.6318 7.5696 7.5729 7.7845 7.8500 7.9877 8.0300 8.5951 8.6055 8.8996 8.9151 9.1423 9.2625 9.3486 9.7067 9.9567 10.0091 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 0.0000 0.0000 0.0000 0.0000 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 0.4243 0.4899 ( 7994 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8721 -5.8683 -5.6677 -5.6147 -5.5756 -5.5385 -5.5040 -5.4974 -5.3521 -5.3477 -5.3317 -5.3272 -5.3092 -5.2975 -5.1818 -5.1796 -5.0993 -4.9932 -4.9295 -4.9262 -3.2318 -3.2313 -3.1888 -3.1822 -3.1696 -3.1670 -3.1530 -3.1504 -3.1376 -3.1327 -3.1230 -3.1178 -3.0826 -3.0658 -3.0631 -3.0229 -2.9895 -2.9852 0.6995 0.6998 0.7813 0.7825 1.5712 1.5743 3.0384 3.0436 3.1378 3.1472 3.3856 3.4047 3.8588 3.8593 3.9661 3.9716 4.0125 4.0280 4.5913 4.6041 4.9479 4.9525 5.0620 5.0780 5.2968 5.2968 5.3771 5.3821 5.6041 5.6069 7.6121 7.6257 7.7800 7.8339 8.0592 8.1789 8.5154 8.5883 8.8053 8.8105 9.0248 9.1252 9.4887 9.5421 9.6959 9.8726 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 0.0000 0.0000 0.0000 0.0000 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 0.4243-0.0000 ( 8008 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -5.9717 -5.9647 -5.6560 -5.6096 -5.5793 -5.5447 -5.5139 -5.4535 -5.3616 -5.3522 -5.3513 -5.3441 -5.2950 -5.2798 -5.1675 -5.1132 -5.0727 -4.9735 -4.9693 -4.8478 -3.2361 -3.2342 -3.2113 -3.2087 -3.1795 -3.1599 -3.1490 -3.1339 -3.1252 -3.1139 -3.1063 -3.1001 -3.0900 -3.0614 -3.0513 -3.0199 -2.9883 -2.9874 0.8252 0.8272 0.9566 0.9590 1.5732 1.5740 3.0625 3.0954 3.1647 3.1825 3.3928 3.3966 3.8165 3.8278 4.0030 4.0161 4.0354 4.0415 4.4133 4.4322 4.5746 4.5812 4.8623 4.8775 4.9254 4.9422 5.4280 5.4371 5.4626 5.4778 7.6343 7.6611 7.8446 7.8850 8.2340 8.3428 8.4943 8.5155 8.8211 8.8453 9.0426 9.1516 9.4080 9.4858 10.0806 10.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.1225 ( 8036 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -6.0924 -6.0897 -5.6302 -5.5964 -5.5889 -5.5592 -5.5339 -5.4497 -5.3683 -5.3640 -5.3640 -5.3616 -5.2744 -5.2689 -5.1295 -5.0370 -4.9907 -4.9462 -4.9457 -4.8486 -3.2419 -3.2392 -3.2321 -3.2296 -3.1624 -3.1438 -3.1419 -3.1260 -3.1215 -3.1048 -3.0826 -3.0820 -3.0794 -3.0540 -3.0397 -3.0256 -2.9971 -2.9904 1.0591 1.0606 1.3072 1.3111 1.5801 1.5810 3.0962 3.1552 3.1877 3.2201 3.5783 3.5815 3.6973 3.7201 3.9327 3.9695 4.0793 4.0845 4.1186 4.1581 4.2306 4.2552 4.3244 4.3298 4.5130 4.5471 5.2252 5.2289 5.2343 5.2485 7.8515 7.8596 8.0098 8.0263 8.4147 8.4424 8.4716 8.4976 8.6912 8.7131 9.2397 9.3796 9.4591 9.6886 10.0422 10.1447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.3674 ( 8008 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -5.9717 -5.9647 -5.6560 -5.6096 -5.5793 -5.5447 -5.5139 -5.4535 -5.3616 -5.3522 -5.3513 -5.3441 -5.2950 -5.2798 -5.1675 -5.1132 -5.0727 -4.9735 -4.9693 -4.8478 -3.2361 -3.2342 -3.2113 -3.2087 -3.1795 -3.1599 -3.1490 -3.1339 -3.1252 -3.1139 -3.1063 -3.1001 -3.0900 -3.0614 -3.0513 -3.0199 -2.9883 -2.9874 0.8252 0.8272 0.9566 0.9590 1.5732 1.5740 3.0625 3.0954 3.1647 3.1825 3.3928 3.3966 3.8165 3.8278 4.0030 4.0161 4.0354 4.0415 4.4133 4.4322 4.5746 4.5812 4.8623 4.8775 4.9254 4.9422 5.4280 5.4371 5.4626 5.4778 7.6343 7.6611 7.8446 7.8850 8.2340 8.3428 8.4943 8.5155 8.8211 8.8453 9.0426 9.1516 9.4080 9.4858 10.0806 10.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.6124 ( 7994 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8721 -5.8683 -5.6677 -5.6147 -5.5756 -5.5385 -5.5040 -5.4974 -5.3521 -5.3477 -5.3317 -5.3272 -5.3092 -5.2975 -5.1818 -5.1796 -5.0993 -4.9932 -4.9295 -4.9262 -3.2318 -3.2313 -3.1888 -3.1822 -3.1696 -3.1670 -3.1530 -3.1504 -3.1376 -3.1327 -3.1230 -3.1178 -3.0826 -3.0658 -3.0631 -3.0229 -2.9895 -2.9852 0.6995 0.6998 0.7813 0.7825 1.5712 1.5743 3.0384 3.0436 3.1378 3.1472 3.3856 3.4047 3.8588 3.8593 3.9661 3.9716 4.0125 4.0280 4.5913 4.6041 4.9479 4.9525 5.0620 5.0780 5.2968 5.2968 5.3771 5.3821 5.6041 5.6069 7.6121 7.6257 7.7800 7.8339 8.0592 8.1789 8.5154 8.5883 8.8053 8.8105 9.0248 9.1252 9.4887 9.5421 9.6959 9.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.2449 ( 8008 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -5.9717 -5.9647 -5.6560 -5.6096 -5.5793 -5.5447 -5.5139 -5.4535 -5.3616 -5.3522 -5.3513 -5.3441 -5.2950 -5.2798 -5.1675 -5.1132 -5.0727 -4.9735 -4.9693 -4.8478 -3.2361 -3.2342 -3.2113 -3.2087 -3.1795 -3.1599 -3.1490 -3.1339 -3.1252 -3.1139 -3.1063 -3.1001 -3.0900 -3.0614 -3.0513 -3.0199 -2.9883 -2.9874 0.8252 0.8272 0.9566 0.9590 1.5732 1.5740 3.0625 3.0954 3.1647 3.1825 3.3928 3.3966 3.8165 3.8278 4.0030 4.0161 4.0354 4.0415 4.4133 4.4322 4.5746 4.5812 4.8623 4.8775 4.9254 4.9422 5.4280 5.4371 5.4626 5.4778 7.6343 7.6611 7.8446 7.8850 8.2340 8.3428 8.4943 8.5155 8.8211 8.8453 9.0426 9.1516 9.4080 9.4858 10.0806 10.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.4899 ( 8004 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8571 -5.8571 -5.6479 -5.6250 -5.6250 -5.5589 -5.4995 -5.4995 -5.3530 -5.3471 -5.3392 -5.3392 -5.2997 -5.2997 -5.1541 -5.1541 -5.0612 -5.0035 -5.0035 -4.9087 -3.2034 -3.2018 -3.2013 -3.2013 -3.1664 -3.1664 -3.1478 -3.1385 -3.1385 -3.1259 -3.1259 -3.1204 -3.0831 -3.0657 -3.0657 -3.0441 -2.9951 -2.9951 0.8594 0.8594 1.0863 1.0896 1.0981 1.0981 3.1425 3.1463 3.1463 3.1714 3.2441 3.2441 3.9483 3.9483 3.9538 3.9604 3.9816 3.9816 4.7022 4.7022 4.9700 4.9836 4.9836 4.9876 5.2698 5.2698 5.3625 5.3625 5.3842 5.3852 7.6495 7.6594 7.6594 7.6782 8.4269 8.5011 8.5011 8.5032 8.7374 8.7374 9.2575 9.2575 9.6453 9.7863 10.0247 10.0247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.0000 ( 8028 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -6.0255 -6.0255 -5.6274 -5.6274 -5.5739 -5.5739 -5.4496 -5.4496 -5.3595 -5.3595 -5.3558 -5.3558 -5.2845 -5.2845 -5.1496 -5.1496 -4.9984 -4.9984 -4.8832 -4.8832 -3.2476 -3.2476 -3.2152 -3.2152 -3.1746 -3.1746 -3.1378 -3.1378 -3.1062 -3.1062 -3.0941 -3.0941 -3.0845 -3.0845 -3.0265 -3.0265 -2.9828 -2.9828 0.8229 0.8229 0.8802 0.8802 1.9664 1.9664 3.0962 3.0962 3.1558 3.1558 3.4126 3.4126 3.6167 3.6167 4.0516 4.0516 4.1102 4.1102 4.3444 4.3444 4.6034 4.6034 4.6423 4.6423 4.7300 4.7300 5.3126 5.3126 5.3349 5.3349 7.7433 7.7433 8.1110 8.1110 8.4749 8.4749 8.5159 8.5159 8.7052 8.7052 8.8496 8.8496 9.2602 9.2602 10.4116 10.4116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.3674 ( 7994 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8721 -5.8683 -5.6677 -5.6147 -5.5756 -5.5385 -5.5040 -5.4974 -5.3521 -5.3477 -5.3317 -5.3272 -5.3092 -5.2975 -5.1818 -5.1796 -5.0993 -4.9932 -4.9295 -4.9262 -3.2318 -3.2313 -3.1888 -3.1822 -3.1696 -3.1670 -3.1530 -3.1504 -3.1376 -3.1327 -3.1230 -3.1178 -3.0826 -3.0658 -3.0631 -3.0229 -2.9895 -2.9852 0.6995 0.6998 0.7813 0.7825 1.5712 1.5743 3.0384 3.0436 3.1378 3.1472 3.3856 3.4047 3.8588 3.8593 3.9661 3.9716 4.0125 4.0280 4.5913 4.6041 4.9479 4.9525 5.0620 5.0780 5.2968 5.2968 5.3771 5.3821 5.6041 5.6069 7.6121 7.6257 7.7800 7.8339 8.0592 8.1789 8.5154 8.5883 8.8053 8.8105 9.0248 9.1252 9.4887 9.5421 9.6959 9.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 8004 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8571 -5.8571 -5.6479 -5.6250 -5.6250 -5.5589 -5.4995 -5.4995 -5.3530 -5.3471 -5.3392 -5.3392 -5.2997 -5.2997 -5.1541 -5.1541 -5.0612 -5.0035 -5.0035 -4.9087 -3.2034 -3.2018 -3.2013 -3.2013 -3.1664 -3.1664 -3.1478 -3.1385 -3.1385 -3.1259 -3.1259 -3.1204 -3.0831 -3.0657 -3.0657 -3.0441 -2.9951 -2.9951 0.8594 0.8594 1.0863 1.0896 1.0981 1.0981 3.1425 3.1463 3.1463 3.1714 3.2441 3.2441 3.9483 3.9483 3.9538 3.9604 3.9816 3.9816 4.7022 4.7022 4.9700 4.9836 4.9836 4.9876 5.2698 5.2698 5.3625 5.3625 5.3842 5.3852 7.6495 7.6594 7.6594 7.6782 8.4269 8.5011 8.5011 8.5032 8.7374 8.7374 9.2575 9.2575 9.6453 9.7863 10.0247 10.0247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 8013 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9050 -5.8968 -5.6517 -5.6012 -5.5556 -5.5299 -5.4881 -5.4559 -5.3542 -5.3460 -5.3404 -5.3187 -5.3058 -5.2832 -5.2150 -5.1560 -5.1343 -4.9881 -4.9478 -4.9051 -3.2525 -3.2515 -3.1957 -3.1889 -3.1845 -3.1806 -3.1507 -3.1464 -3.1284 -3.1241 -3.1198 -3.1071 -3.0894 -3.0744 -3.0424 -3.0141 -2.9836 -2.9764 0.5265 0.5286 0.5412 0.5440 2.1154 2.1254 2.9848 3.0039 3.1513 3.1722 3.4639 3.4903 3.5751 3.5866 4.0489 4.0719 4.0978 4.1142 4.6083 4.6439 4.8380 4.8601 5.1097 5.1378 5.2465 5.2752 5.4679 5.4805 5.5879 5.6040 7.6774 7.6859 7.9257 8.0242 8.0750 8.2021 8.4976 8.5842 8.6541 8.7456 8.8179 8.9449 9.0438 9.1317 9.5054 9.5855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.1225 ( 8008 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -5.9717 -5.9647 -5.6560 -5.6096 -5.5793 -5.5447 -5.5139 -5.4535 -5.3616 -5.3522 -5.3513 -5.3441 -5.2950 -5.2798 -5.1675 -5.1132 -5.0727 -4.9735 -4.9693 -4.8478 -3.2361 -3.2342 -3.2113 -3.2087 -3.1795 -3.1599 -3.1490 -3.1339 -3.1252 -3.1139 -3.1063 -3.1001 -3.0900 -3.0614 -3.0513 -3.0199 -2.9883 -2.9874 0.8252 0.8272 0.9566 0.9590 1.5732 1.5740 3.0625 3.0954 3.1647 3.1825 3.3928 3.3966 3.8165 3.8278 4.0030 4.0161 4.0354 4.0415 4.4133 4.4322 4.5746 4.5812 4.8623 4.8775 4.9254 4.9422 5.4280 5.4371 5.4626 5.4778 7.6343 7.6611 7.8446 7.8850 8.2340 8.3428 8.4943 8.5155 8.8211 8.8453 9.0426 9.1516 9.4080 9.4858 10.0806 10.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.3674 ( 8013 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9050 -5.8968 -5.6517 -5.6012 -5.5556 -5.5299 -5.4881 -5.4559 -5.3542 -5.3460 -5.3404 -5.3187 -5.3058 -5.2832 -5.2150 -5.1560 -5.1343 -4.9881 -4.9478 -4.9051 -3.2525 -3.2515 -3.1957 -3.1889 -3.1845 -3.1806 -3.1507 -3.1464 -3.1284 -3.1241 -3.1198 -3.1071 -3.0894 -3.0744 -3.0424 -3.0141 -2.9836 -2.9764 0.5265 0.5286 0.5412 0.5440 2.1154 2.1254 2.9848 3.0039 3.1513 3.1722 3.4639 3.4903 3.5751 3.5866 4.0489 4.0719 4.0978 4.1142 4.6083 4.6439 4.8380 4.8601 5.1097 5.1378 5.2465 5.2752 5.4679 5.4805 5.5879 5.6040 7.6774 7.6859 7.9257 8.0242 8.0750 8.2021 8.4976 8.5842 8.6541 8.7456 8.8179 8.9449 9.0438 9.1317 9.5054 9.5855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.6124 ( 7998 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8627 -5.8627 -5.6361 -5.5544 -5.5544 -5.5016 -5.5016 -5.4980 -5.3422 -5.3362 -5.3362 -5.3238 -5.2855 -5.2855 -5.2005 -5.1712 -5.1712 -4.9827 -4.9726 -4.9726 -3.2590 -3.2590 -3.1864 -3.1864 -3.1829 -3.1684 -3.1684 -3.1627 -3.1343 -3.1335 -3.1081 -3.1081 -3.0976 -3.0596 -3.0596 -3.0096 -2.9806 -2.9806 0.3761 0.3761 0.3763 0.3775 2.3198 2.3198 3.1034 3.1034 3.1860 3.2154 3.2194 3.2194 3.6698 3.6698 4.1135 4.1135 4.1493 4.1633 4.6745 4.6745 5.0934 5.1117 5.1117 5.1506 5.5006 5.5006 5.5381 5.5381 5.5466 5.5495 7.8216 7.8216 7.8850 7.9374 8.1441 8.1441 8.5079 8.5079 8.5947 8.6039 8.8381 8.8381 9.0052 9.0052 9.0911 9.1029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.0000 ( 8036 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -6.0924 -6.0897 -5.6302 -5.5964 -5.5889 -5.5592 -5.5339 -5.4497 -5.3683 -5.3640 -5.3640 -5.3616 -5.2744 -5.2689 -5.1295 -5.0370 -4.9907 -4.9462 -4.9457 -4.8486 -3.2419 -3.2392 -3.2321 -3.2296 -3.1624 -3.1438 -3.1419 -3.1260 -3.1215 -3.1048 -3.0826 -3.0820 -3.0794 -3.0540 -3.0397 -3.0256 -2.9971 -2.9904 1.0591 1.0606 1.3072 1.3111 1.5801 1.5810 3.0962 3.1552 3.1877 3.2201 3.5783 3.5815 3.6973 3.7201 3.9327 3.9695 4.0793 4.0845 4.1186 4.1581 4.2306 4.2552 4.3244 4.3298 4.5130 4.5471 5.2252 5.2289 5.2343 5.2485 7.8515 7.8596 8.0098 8.0263 8.4147 8.4424 8.4716 8.4976 8.6912 8.7131 9.2397 9.3796 9.4591 9.6886 10.0422 10.1447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.2449 ( 8028 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -6.0255 -6.0255 -5.6274 -5.6274 -5.5739 -5.5739 -5.4496 -5.4496 -5.3595 -5.3595 -5.3558 -5.3558 -5.2845 -5.2845 -5.1496 -5.1496 -4.9984 -4.9984 -4.8832 -4.8832 -3.2476 -3.2476 -3.2152 -3.2152 -3.1746 -3.1746 -3.1378 -3.1378 -3.1062 -3.1062 -3.0941 -3.0941 -3.0845 -3.0845 -3.0265 -3.0265 -2.9828 -2.9828 0.8229 0.8229 0.8802 0.8802 1.9664 1.9664 3.0962 3.0962 3.1558 3.1558 3.4126 3.4126 3.6167 3.6167 4.0516 4.0516 4.1102 4.1102 4.3444 4.3444 4.6034 4.6034 4.6423 4.6423 4.7300 4.7300 5.3126 5.3126 5.3349 5.3349 7.7433 7.7433 8.1110 8.1110 8.4749 8.4749 8.5159 8.5159 8.7052 8.7052 8.8496 8.8496 9.2602 9.2602 10.4116 10.4116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.4899 ( 8013 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9050 -5.8968 -5.6517 -5.6012 -5.5556 -5.5299 -5.4881 -5.4559 -5.3542 -5.3460 -5.3404 -5.3187 -5.3058 -5.2832 -5.2150 -5.1560 -5.1343 -4.9881 -4.9478 -4.9051 -3.2525 -3.2515 -3.1957 -3.1889 -3.1845 -3.1806 -3.1507 -3.1464 -3.1284 -3.1241 -3.1198 -3.1071 -3.0894 -3.0744 -3.0424 -3.0141 -2.9836 -2.9764 0.5265 0.5286 0.5412 0.5440 2.1154 2.1254 2.9848 3.0039 3.1513 3.1722 3.4639 3.4903 3.5751 3.5866 4.0489 4.0719 4.0978 4.1142 4.6083 4.6439 4.8380 4.8601 5.1097 5.1378 5.2465 5.2752 5.4679 5.4805 5.5879 5.6040 7.6774 7.6859 7.9257 8.0242 8.0750 8.2021 8.4976 8.5842 8.6541 8.7456 8.8179 8.9449 9.0438 9.1317 9.5054 9.5855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.2449 ( 8006 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9356 -5.9218 -5.6726 -5.6024 -5.5707 -5.5529 -5.5265 -5.4528 -5.3613 -5.3523 -5.3429 -5.3208 -5.2917 -5.2746 -5.2430 -5.1462 -5.0509 -4.9906 -4.9429 -4.8662 -3.2374 -3.2352 -3.1992 -3.1975 -3.1771 -3.1587 -3.1478 -3.1387 -3.1360 -3.1304 -3.1218 -3.1130 -3.0749 -3.0506 -3.0443 -3.0349 -2.9902 -2.9822 0.7628 0.7646 0.9537 0.9565 1.5058 1.5063 3.0046 3.0120 3.0733 3.1016 3.7289 3.7423 3.7605 3.7691 3.8256 3.8294 4.0096 4.0226 4.3694 4.3918 4.7947 4.8106 4.9097 4.9383 5.1576 5.1828 5.4204 5.4274 5.6080 5.6318 7.5696 7.5729 7.7845 7.8500 7.9877 8.0300 8.5951 8.6055 8.8996 8.9151 9.1423 9.2625 9.3486 9.7067 9.9567 10.0091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.4899 ( 7994 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8721 -5.8683 -5.6677 -5.6147 -5.5756 -5.5385 -5.5040 -5.4974 -5.3521 -5.3477 -5.3317 -5.3272 -5.3092 -5.2975 -5.1818 -5.1796 -5.0993 -4.9932 -4.9295 -4.9262 -3.2318 -3.2313 -3.1888 -3.1822 -3.1696 -3.1670 -3.1530 -3.1504 -3.1376 -3.1327 -3.1230 -3.1178 -3.0826 -3.0658 -3.0631 -3.0229 -2.9895 -2.9852 0.6995 0.6998 0.7813 0.7825 1.5712 1.5743 3.0384 3.0436 3.1378 3.1472 3.3856 3.4047 3.8588 3.8593 3.9661 3.9716 4.0125 4.0280 4.5913 4.6041 4.9479 4.9525 5.0620 5.0780 5.2968 5.2968 5.3771 5.3821 5.6041 5.6069 7.6121 7.6257 7.7800 7.8339 8.0592 8.1789 8.5154 8.5883 8.8053 8.8105 9.0248 9.1252 9.4887 9.5421 9.6959 9.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.0000 ( 8008 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -5.9717 -5.9647 -5.6560 -5.6096 -5.5793 -5.5447 -5.5139 -5.4535 -5.3616 -5.3522 -5.3513 -5.3441 -5.2950 -5.2798 -5.1675 -5.1132 -5.0727 -4.9735 -4.9693 -4.8478 -3.2361 -3.2342 -3.2113 -3.2087 -3.1795 -3.1599 -3.1490 -3.1339 -3.1252 -3.1139 -3.1063 -3.1001 -3.0900 -3.0614 -3.0513 -3.0199 -2.9883 -2.9874 0.8252 0.8272 0.9566 0.9590 1.5732 1.5740 3.0625 3.0954 3.1647 3.1825 3.3928 3.3966 3.8165 3.8278 4.0030 4.0161 4.0354 4.0415 4.4133 4.4322 4.5746 4.5812 4.8623 4.8775 4.9254 4.9422 5.4280 5.4371 5.4626 5.4778 7.6343 7.6611 7.8446 7.8850 8.2340 8.3428 8.4943 8.5155 8.8211 8.8453 9.0426 9.1516 9.4080 9.4858 10.0806 10.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.3674 ( 7994 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8721 -5.8683 -5.6677 -5.6147 -5.5756 -5.5385 -5.5040 -5.4974 -5.3521 -5.3477 -5.3317 -5.3272 -5.3092 -5.2975 -5.1818 -5.1796 -5.0993 -4.9932 -4.9295 -4.9262 -3.2318 -3.2313 -3.1888 -3.1822 -3.1696 -3.1670 -3.1530 -3.1504 -3.1376 -3.1327 -3.1230 -3.1178 -3.0826 -3.0658 -3.0631 -3.0229 -2.9895 -2.9852 0.6995 0.6998 0.7813 0.7825 1.5712 1.5743 3.0384 3.0436 3.1378 3.1472 3.3856 3.4047 3.8588 3.8593 3.9661 3.9716 4.0125 4.0280 4.5913 4.6041 4.9479 4.9525 5.0620 5.0780 5.2968 5.2968 5.3771 5.3821 5.6041 5.6069 7.6121 7.6257 7.7800 7.8339 8.0592 8.1789 8.5154 8.5883 8.8053 8.8105 9.0248 9.1252 9.4887 9.5421 9.6959 9.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 8004 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8571 -5.8571 -5.6479 -5.6250 -5.6250 -5.5589 -5.4995 -5.4995 -5.3530 -5.3471 -5.3392 -5.3392 -5.2997 -5.2997 -5.1541 -5.1541 -5.0612 -5.0035 -5.0035 -4.9087 -3.2034 -3.2018 -3.2013 -3.2013 -3.1664 -3.1664 -3.1478 -3.1385 -3.1385 -3.1259 -3.1259 -3.1204 -3.0831 -3.0657 -3.0657 -3.0441 -2.9951 -2.9951 0.8594 0.8594 1.0863 1.0896 1.0981 1.0981 3.1425 3.1463 3.1463 3.1714 3.2441 3.2441 3.9483 3.9483 3.9538 3.9604 3.9816 3.9816 4.7022 4.7022 4.9700 4.9836 4.9836 4.9876 5.2698 5.2698 5.3625 5.3625 5.3842 5.3852 7.6495 7.6594 7.6594 7.6782 8.4269 8.5011 8.5011 8.5032 8.7374 8.7374 9.2575 9.2575 9.6453 9.7863 10.0247 10.0247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.1225 ( 8013 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9050 -5.8968 -5.6517 -5.6012 -5.5556 -5.5299 -5.4881 -5.4559 -5.3542 -5.3460 -5.3404 -5.3187 -5.3058 -5.2832 -5.2150 -5.1560 -5.1343 -4.9881 -4.9478 -4.9051 -3.2525 -3.2515 -3.1957 -3.1889 -3.1845 -3.1806 -3.1507 -3.1464 -3.1284 -3.1241 -3.1198 -3.1071 -3.0894 -3.0744 -3.0424 -3.0141 -2.9836 -2.9764 0.5265 0.5286 0.5412 0.5440 2.1154 2.1254 2.9848 3.0039 3.1513 3.1722 3.4639 3.4903 3.5751 3.5866 4.0489 4.0719 4.0978 4.1142 4.6083 4.6439 4.8380 4.8601 5.1097 5.1378 5.2465 5.2752 5.4679 5.4805 5.5879 5.6040 7.6774 7.6859 7.9257 8.0242 8.0750 8.2021 8.4976 8.5842 8.6541 8.7456 8.8179 8.9449 9.0438 9.1317 9.5054 9.5855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.4899 ( 7994 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8721 -5.8683 -5.6677 -5.6147 -5.5756 -5.5385 -5.5040 -5.4974 -5.3521 -5.3477 -5.3317 -5.3272 -5.3092 -5.2975 -5.1818 -5.1796 -5.0993 -4.9932 -4.9295 -4.9262 -3.2318 -3.2313 -3.1888 -3.1822 -3.1696 -3.1670 -3.1530 -3.1504 -3.1376 -3.1327 -3.1230 -3.1178 -3.0826 -3.0658 -3.0631 -3.0229 -2.9895 -2.9852 0.6995 0.6998 0.7813 0.7825 1.5712 1.5743 3.0384 3.0436 3.1378 3.1472 3.3856 3.4047 3.8588 3.8593 3.9661 3.9716 4.0125 4.0280 4.5913 4.6041 4.9479 4.9525 5.0620 5.0780 5.2968 5.2968 5.3771 5.3821 5.6041 5.6069 7.6121 7.6257 7.7800 7.8339 8.0592 8.1789 8.5154 8.5883 8.8053 8.8105 9.0248 9.1252 9.4887 9.5421 9.6959 9.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.9798 ( 7998 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8627 -5.8627 -5.6361 -5.5544 -5.5544 -5.5016 -5.5016 -5.4980 -5.3422 -5.3362 -5.3362 -5.3238 -5.2855 -5.2855 -5.2005 -5.1712 -5.1712 -4.9827 -4.9726 -4.9726 -3.2590 -3.2590 -3.1864 -3.1864 -3.1829 -3.1684 -3.1684 -3.1627 -3.1343 -3.1335 -3.1081 -3.1081 -3.0976 -3.0596 -3.0596 -3.0096 -2.9806 -2.9806 0.3761 0.3761 0.3763 0.3775 2.3198 2.3198 3.1034 3.1034 3.1860 3.2154 3.2194 3.2194 3.6698 3.6698 4.1135 4.1135 4.1493 4.1633 4.6745 4.6745 5.0934 5.1117 5.1117 5.1506 5.5006 5.5006 5.5381 5.5381 5.5466 5.5495 7.8216 7.8216 7.8850 7.9374 8.1441 8.1441 8.5079 8.5079 8.5947 8.6039 8.8381 8.8381 9.0052 9.0052 9.0911 9.1029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657-0.0000 ( 7976 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5516 -31.5516 -5.8603 -5.8603 -5.5775 -5.5775 -5.5241 -5.5241 -5.4831 -5.4831 -5.3453 -5.3453 -5.3359 -5.3359 -5.2331 -5.2331 -5.1971 -5.1971 -5.0974 -5.0974 -5.0018 -5.0018 -3.2733 -3.2733 -3.1915 -3.1915 -3.1787 -3.1787 -3.1690 -3.1690 -3.1249 -3.1249 -3.1187 -3.1187 -3.0732 -3.0732 -3.0305 -3.0305 -2.9793 -2.9793 0.2068 0.2068 0.2177 0.2177 2.7057 2.7057 3.1941 3.1941 3.2216 3.2216 3.3545 3.3545 3.3961 3.3961 4.1771 4.1771 4.2395 4.2395 4.4817 4.4817 5.2790 5.2790 5.4034 5.4034 5.4441 5.4441 5.4778 5.4778 5.6076 5.6076 7.7225 7.7225 8.0080 8.0080 8.2084 8.2084 8.3721 8.3721 8.6051 8.6051 8.7918 8.7918 8.8871 8.8871 8.9218 8.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.0000 ( 8006 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9356 -5.9218 -5.6726 -5.6024 -5.5707 -5.5529 -5.5265 -5.4528 -5.3613 -5.3523 -5.3429 -5.3208 -5.2917 -5.2746 -5.2430 -5.1462 -5.0509 -4.9906 -4.9429 -4.8662 -3.2374 -3.2352 -3.1992 -3.1975 -3.1771 -3.1587 -3.1478 -3.1387 -3.1360 -3.1304 -3.1218 -3.1130 -3.0749 -3.0506 -3.0443 -3.0349 -2.9902 -2.9822 0.7628 0.7646 0.9537 0.9565 1.5058 1.5063 3.0046 3.0120 3.0733 3.1016 3.7289 3.7423 3.7605 3.7691 3.8256 3.8294 4.0096 4.0226 4.3694 4.3918 4.7947 4.8106 4.9097 4.9383 5.1576 5.1828 5.4204 5.4274 5.6080 5.6318 7.5696 7.5729 7.7845 7.8500 7.9877 8.0300 8.5951 8.6055 8.8996 8.9151 9.1423 9.2625 9.3486 9.7067 9.9567 10.0091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.2449 ( 8013 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9050 -5.8968 -5.6517 -5.6012 -5.5556 -5.5299 -5.4881 -5.4559 -5.3542 -5.3460 -5.3404 -5.3187 -5.3058 -5.2832 -5.2150 -5.1560 -5.1343 -4.9881 -4.9478 -4.9051 -3.2525 -3.2515 -3.1957 -3.1889 -3.1845 -3.1806 -3.1507 -3.1464 -3.1284 -3.1241 -3.1198 -3.1071 -3.0894 -3.0744 -3.0424 -3.0141 -2.9836 -2.9764 0.5265 0.5286 0.5412 0.5440 2.1154 2.1254 2.9848 3.0039 3.1513 3.1722 3.4639 3.4903 3.5751 3.5866 4.0489 4.0719 4.0978 4.1142 4.6083 4.6439 4.8380 4.8601 5.1097 5.1378 5.2465 5.2752 5.4679 5.4805 5.5879 5.6040 7.6774 7.6859 7.9257 8.0242 8.0750 8.2021 8.4976 8.5842 8.6541 8.7456 8.8179 8.9449 9.0438 9.1317 9.5054 9.5855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.4899 ( 7976 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5516 -31.5516 -5.8603 -5.8603 -5.5775 -5.5775 -5.5241 -5.5241 -5.4831 -5.4831 -5.3453 -5.3453 -5.3359 -5.3359 -5.2331 -5.2331 -5.1971 -5.1971 -5.0974 -5.0974 -5.0018 -5.0018 -3.2733 -3.2733 -3.1915 -3.1915 -3.1787 -3.1787 -3.1690 -3.1690 -3.1249 -3.1249 -3.1187 -3.1187 -3.0732 -3.0732 -3.0305 -3.0305 -2.9793 -2.9793 0.2068 0.2068 0.2177 0.2177 2.7057 2.7057 3.1941 3.1941 3.2216 3.2216 3.3545 3.3545 3.3961 3.3961 4.1771 4.1771 4.2395 4.2395 4.4817 4.4817 5.2790 5.2790 5.4034 5.4034 5.4441 5.4441 5.4778 5.4778 5.6076 5.6076 7.7225 7.7225 8.0080 8.0080 8.2084 8.2084 8.3721 8.3721 8.6051 8.6051 8.7918 8.7918 8.8871 8.8871 8.9218 8.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.1225 ( 8008 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5515 -31.5515 -31.5515 -31.5515 -5.9717 -5.9647 -5.6560 -5.6096 -5.5793 -5.5447 -5.5139 -5.4535 -5.3616 -5.3522 -5.3513 -5.3441 -5.2950 -5.2798 -5.1675 -5.1132 -5.0727 -4.9735 -4.9693 -4.8478 -3.2361 -3.2342 -3.2113 -3.2087 -3.1795 -3.1599 -3.1490 -3.1339 -3.1252 -3.1139 -3.1063 -3.1001 -3.0900 -3.0614 -3.0513 -3.0199 -2.9883 -2.9874 0.8252 0.8272 0.9566 0.9590 1.5732 1.5740 3.0625 3.0954 3.1647 3.1825 3.3928 3.3966 3.8165 3.8278 4.0030 4.0161 4.0354 4.0415 4.4133 4.4322 4.5746 4.5812 4.8623 4.8775 4.9254 4.9422 5.4280 5.4371 5.4626 5.4778 7.6343 7.6611 7.8446 7.8850 8.2340 8.3428 8.4943 8.5155 8.8211 8.8453 9.0426 9.1516 9.4080 9.4858 10.0806 10.2087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.3674 ( 8013 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.9050 -5.8968 -5.6517 -5.6012 -5.5556 -5.5299 -5.4881 -5.4559 -5.3542 -5.3460 -5.3404 -5.3187 -5.3058 -5.2832 -5.2150 -5.1560 -5.1343 -4.9881 -4.9478 -4.9051 -3.2525 -3.2515 -3.1957 -3.1889 -3.1845 -3.1806 -3.1507 -3.1464 -3.1284 -3.1241 -3.1198 -3.1071 -3.0894 -3.0744 -3.0424 -3.0141 -2.9836 -2.9764 0.5265 0.5286 0.5412 0.5440 2.1154 2.1254 2.9848 3.0039 3.1513 3.1722 3.4639 3.4903 3.5751 3.5866 4.0489 4.0719 4.0978 4.1142 4.6083 4.6439 4.8380 4.8601 5.1097 5.1378 5.2465 5.2752 5.4679 5.4805 5.5879 5.6040 7.6774 7.6859 7.9257 8.0242 8.0750 8.2021 8.4976 8.5842 8.6541 8.7456 8.8179 8.9449 9.0438 9.1317 9.5054 9.5855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.6124 ( 7998 PWs) bands (ev): -57.9671 -57.9671 -32.3786 -32.3786 -31.5516 -31.5516 -31.5515 -31.5515 -5.8627 -5.8627 -5.6361 -5.5544 -5.5544 -5.5016 -5.5016 -5.4980 -5.3422 -5.3362 -5.3362 -5.3238 -5.2855 -5.2855 -5.2005 -5.1712 -5.1712 -4.9827 -4.9726 -4.9726 -3.2590 -3.2590 -3.1864 -3.1864 -3.1829 -3.1684 -3.1684 -3.1627 -3.1343 -3.1335 -3.1081 -3.1081 -3.0976 -3.0596 -3.0596 -3.0096 -2.9806 -2.9806 0.3761 0.3761 0.3763 0.3775 2.3198 2.3198 3.1034 3.1034 3.1860 3.2154 3.2194 3.2194 3.6698 3.6698 4.1135 4.1135 4.1493 4.1633 4.6745 4.6745 5.0934 5.1117 5.1117 5.1506 5.5006 5.5006 5.5381 5.5381 5.5466 5.5495 7.8216 7.8216 7.8850 7.9374 8.1441 8.1441 8.5079 8.5079 8.5947 8.6039 8.8381 8.8381 9.0052 9.0052 9.0911 9.1029 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 0.0000 0.0000 0.0000 0.0000 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 6.1617 ev ! total energy = -579.03047977 Ry Harris-Foulkes estimate = -579.03047977 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.15820415 Ry hartree contribution = 144.37028470 Ry xc contribution = -137.01436367 Ry ewald contribution = -379.22819664 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file Tl3VS4.save init_run : 18.38s CPU 36.90s WALL ( 1 calls) electrons : 1046.79s CPU 1064.23s WALL ( 1 calls) Called by init_run: wfcinit : 13.13s CPU 15.11s WALL ( 1 calls) potinit : 0.76s CPU 3.04s WALL ( 1 calls) Called by electrons: c_bands : 753.64s CPU 765.95s WALL ( 24 calls) sum_band : 249.11s CPU 251.59s WALL ( 24 calls) v_of_rho : 1.51s CPU 2.87s WALL ( 24 calls) v_h : 0.11s CPU 0.24s WALL ( 24 calls) v_xc : 1.39s CPU 2.20s WALL ( 24 calls) newd : 42.35s CPU 42.63s WALL ( 24 calls) mix_rho : 1.10s CPU 2.20s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.38s CPU 1.80s WALL ( 1911 calls) cegterg : 721.06s CPU 732.99s WALL ( 936 calls) Called by sum_band: sum_band:bec : 13.38s CPU 13.52s WALL ( 936 calls) addusdens : 20.04s CPU 20.10s WALL ( 24 calls) Called by *egterg: h_psi : 462.40s CPU 467.44s WALL ( 3169 calls) s_psi : 51.09s CPU 51.26s WALL ( 3169 calls) g_psi : 0.55s CPU 0.53s WALL ( 2194 calls) cdiaghg : 117.70s CPU 118.30s WALL ( 3091 calls) cegterg:over : 40.80s CPU 40.56s WALL ( 2194 calls) cegterg:upda : 11.04s CPU 11.59s WALL ( 2194 calls) cegterg:last : 7.37s CPU 7.56s WALL ( 936 calls) Called by h_psi: h_psi:vloc : 369.38s CPU 372.24s WALL ( 3169 calls) h_psi:vnl : 92.28s CPU 94.27s WALL ( 3169 calls) add_vuspsi : 39.41s CPU 40.80s WALL ( 3169 calls) General routines calbec : 75.66s CPU 76.26s WALL ( 4105 calls) fft : 4.07s CPU 5.67s WALL ( 738 calls) ffts : 0.29s CPU 0.36s WALL ( 192 calls) fftw : 401.80s CPU 403.78s WALL ( 952916 calls) interpolate : 1.18s CPU 1.29s WALL ( 192 calls) Parallel routines fft_scatter : 238.62s CPU 237.48s WALL ( 953846 calls) PWSCF : 18m 1.53s CPU 19m28.93s WALL This run was terminated on: 1:14:45 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=