Program PWSCF v.5.1.1 starts on 3Nov2015 at 0: 3:59 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 8226 1315 211 Max 153 46 14 8231 1347 215 Sum 7301 2171 637 394977 63859 10185 bravais-lattice index = 14 lattice parameter (alat) = 12.2774 a.u. unit-cell volume = 1424.6156 (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)= 12.277403 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: 394977 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 ( 8229) G-vector shells 0.01 Mb ( 1211) 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 54.1 secs per-process dynamical memory: 90.2 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 = 6.20E-04, avg # of iterations = 2.5 total cpu time spent up to now is 147.0 secs total energy = -578.96254343 Ry Harris-Foulkes estimate = -579.16531439 Ry estimated scf accuracy < 0.49056852 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 193.0 secs total energy = -578.98751866 Ry Harris-Foulkes estimate = -579.01517264 Ry estimated scf accuracy < 0.06703190 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-05, avg # of iterations = 4.0 total cpu time spent up to now is 248.6 secs total energy = -578.98536689 Ry Harris-Foulkes estimate = -579.01951662 Ry estimated scf accuracy < 0.40803693 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-05, avg # of iterations = 2.9 total cpu time spent up to now is 295.9 secs total energy = -578.98453460 Ry Harris-Foulkes estimate = -579.01868746 Ry estimated scf accuracy < 1.61946173 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-05, avg # of iterations = 2.1 total cpu time spent up to now is 341.0 secs total energy = -579.00185170 Ry Harris-Foulkes estimate = -579.00319564 Ry estimated scf accuracy < 0.01328768 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 3.0 total cpu time spent up to now is 389.7 secs total energy = -578.99338484 Ry Harris-Foulkes estimate = -579.01231373 Ry estimated scf accuracy < 0.94726983 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 3.0 total cpu time spent up to now is 438.1 secs total energy = -579.00316574 Ry Harris-Foulkes estimate = -579.00324312 Ry estimated scf accuracy < 0.00110341 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.0 total cpu time spent up to now is 484.8 secs total energy = -579.00323652 Ry Harris-Foulkes estimate = -579.00326141 Ry estimated scf accuracy < 0.00015322 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 3.4 total cpu time spent up to now is 535.5 secs total energy = -579.00311663 Ry Harris-Foulkes estimate = -579.00341263 Ry estimated scf accuracy < 0.01457123 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 583.7 secs total energy = -579.00326462 Ry Harris-Foulkes estimate = -579.00326546 Ry estimated scf accuracy < 0.00001072 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.2 total cpu time spent up to now is 629.8 secs total energy = -579.00326505 Ry Harris-Foulkes estimate = -579.00326644 Ry estimated scf accuracy < 0.00004137 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 673.8 secs total energy = -579.00326594 Ry Harris-Foulkes estimate = -579.00326614 Ry estimated scf accuracy < 0.00001538 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 715.5 secs total energy = -579.00326622 Ry Harris-Foulkes estimate = -579.00326630 Ry estimated scf accuracy < 0.00000059 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 3.5 total cpu time spent up to now is 765.8 secs total energy = -579.00326599 Ry Harris-Foulkes estimate = -579.00326671 Ry estimated scf accuracy < 0.00003245 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 814.2 secs total energy = -579.00326626 Ry Harris-Foulkes estimate = -579.00326649 Ry estimated scf accuracy < 0.00001049 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 857.5 secs total energy = -579.00326637 Ry Harris-Foulkes estimate = -579.00326640 Ry estimated scf accuracy < 0.00000082 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 899.7 secs total energy = -579.00326638 Ry Harris-Foulkes estimate = -579.00326640 Ry estimated scf accuracy < 0.00000064 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 944.6 secs total energy = -579.00326639 Ry Harris-Foulkes estimate = -579.00326639 Ry estimated scf accuracy < 0.00000011 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 986.3 secs total energy = -579.00326640 Ry Harris-Foulkes estimate = -579.00326640 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1030.9 secs total energy = -579.00326639 Ry Harris-Foulkes estimate = -579.00326641 Ry estimated scf accuracy < 0.00000076 Ry iteration # 21 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1074.4 secs total energy = -579.00326640 Ry Harris-Foulkes estimate = -579.00326640 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1116.9 secs total energy = -579.00326640 Ry Harris-Foulkes estimate = -579.00326640 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1158.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8007 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8122 -31.8122 -31.8122 -31.8122 -6.0633 -6.0633 -5.5611 -5.5611 -5.5080 -5.5080 -5.5080 -5.5080 -5.2872 -5.2872 -5.2872 -5.2872 -5.1966 -5.1966 -4.8917 -4.8917 -4.8917 -4.8917 -4.8414 -4.8414 -3.1604 -3.1604 -3.1604 -3.1604 -3.0697 -3.0697 -3.0237 -3.0237 -3.0237 -3.0237 -2.9849 -2.9849 -2.9640 -2.9640 -2.9640 -2.9640 -2.9055 -2.9055 1.4974 1.4974 1.7619 1.7619 1.7619 1.7619 3.3239 3.3239 3.3409 3.3409 3.3409 3.3409 3.6958 3.6958 3.6958 3.6958 3.8170 3.8170 3.9285 3.9285 4.1824 4.1824 4.2406 4.2406 4.2406 4.2406 5.3361 5.3361 5.3361 5.3361 7.8163 7.8163 7.8163 7.8163 7.9227 7.9227 8.0365 8.0365 8.0365 8.0365 9.8608 9.8608 9.8608 9.8608 10.5274 10.5274 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 ( 8032 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8122 -31.8122 -31.8122 -31.8122 -5.9838 -5.9804 -5.5821 -5.5524 -5.5491 -5.5179 -5.4904 -5.4063 -5.2849 -5.2812 -5.2808 -5.2801 -5.2018 -5.1982 -5.0571 -4.9628 -4.9093 -4.8736 -4.8682 -4.7847 -3.1589 -3.1559 -3.1493 -3.1465 -3.0774 -3.0685 -3.0683 -3.0438 -3.0386 -3.0218 -2.9991 -2.9976 -2.9954 -2.9648 -2.9509 -2.9343 -2.9112 -2.9045 1.2127 1.2138 1.4028 1.4074 1.6739 1.6760 3.1442 3.2109 3.2230 3.2491 3.5423 3.5494 3.8160 3.8306 3.9831 4.0468 4.1012 4.1032 4.1601 4.1734 4.2286 4.2391 4.4217 4.4723 4.5317 4.5342 5.3980 5.4036 5.4247 5.4375 7.5481 7.5561 7.6842 7.6939 8.0161 8.0339 8.0719 8.0895 8.2688 8.2858 9.3646 9.5398 9.6457 9.8799 10.2381 10.3557 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8122 -31.8122 -5.8171 -5.7955 -5.6262 -5.5498 -5.5232 -5.5138 -5.4840 -5.3978 -5.2774 -5.2683 -5.2610 -5.2397 -5.2175 -5.2010 -5.1721 -5.0671 -4.9828 -4.9221 -4.8813 -4.8104 -3.1542 -3.1517 -3.1174 -3.1142 -3.0969 -3.0811 -3.0676 -3.0587 -3.0538 -3.0484 -3.0401 -3.0318 -2.9950 -2.9662 -2.9578 -2.9497 -2.9140 -2.9061 0.8620 0.8627 1.0404 1.0427 1.5459 1.5472 3.0283 3.0330 3.2344 3.2698 3.7474 3.7662 3.8150 3.8392 3.9622 3.9627 4.1369 4.1419 4.3922 4.4131 4.8127 4.8619 5.0278 5.0309 5.2028 5.2268 5.4876 5.4930 5.7771 5.8019 7.3133 7.3166 7.5259 7.5509 7.6973 7.7432 8.1930 8.2014 8.5051 8.5056 9.0931 9.2683 9.3479 9.7797 10.0108 10.0951 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 ( 8032 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8122 -31.8122 -31.8122 -31.8122 -5.9838 -5.9804 -5.5821 -5.5524 -5.5491 -5.5179 -5.4904 -5.4063 -5.2849 -5.2812 -5.2808 -5.2801 -5.2018 -5.1982 -5.0571 -4.9628 -4.9093 -4.8736 -4.8682 -4.7847 -3.1589 -3.1559 -3.1493 -3.1465 -3.0774 -3.0685 -3.0683 -3.0438 -3.0386 -3.0218 -2.9991 -2.9976 -2.9954 -2.9648 -2.9509 -2.9343 -2.9112 -2.9045 1.2127 1.2138 1.4028 1.4074 1.6739 1.6760 3.1442 3.2109 3.2230 3.2491 3.5423 3.5494 3.8160 3.8306 3.9831 4.0468 4.1012 4.1032 4.1601 4.1734 4.2286 4.2391 4.4217 4.4723 4.5317 4.5342 5.3980 5.4036 5.4247 5.4375 7.5481 7.5561 7.6842 7.6939 8.0161 8.0339 8.0719 8.0895 8.2688 8.2858 9.3646 9.5398 9.6457 9.8799 10.2381 10.3557 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.8559 -5.8464 -5.6030 -5.5635 -5.5345 -5.5042 -5.4717 -5.3977 -5.2786 -5.2685 -5.2665 -5.2655 -5.2160 -5.2060 -5.1068 -5.0360 -4.9923 -4.9074 -4.9028 -4.7908 -3.1528 -3.1506 -3.1288 -3.1262 -3.0987 -3.0799 -3.0705 -3.0551 -3.0459 -3.0312 -3.0238 -3.0167 -3.0063 -2.9784 -2.9640 -2.9363 -2.9096 -2.9080 0.9389 0.9409 1.0228 1.0259 1.6405 1.6407 3.1324 3.1594 3.2585 3.2740 3.4600 3.4672 3.9002 3.9081 4.1007 4.1109 4.1620 4.1624 4.3342 4.3520 4.6155 4.6240 4.9394 4.9655 5.0183 5.0379 5.5513 5.5590 5.5956 5.6084 7.3735 7.3937 7.5484 7.5749 7.9103 7.9695 8.1192 8.1360 8.4366 8.4369 9.0757 9.1238 9.4899 9.5876 10.1884 10.3320 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7425 -5.7373 -5.6179 -5.5665 -5.5314 -5.4900 -5.4647 -5.4502 -5.2690 -5.2652 -5.2510 -5.2460 -5.2225 -5.2113 -5.1121 -5.1076 -5.0349 -4.9281 -4.8817 -4.8679 -3.1484 -3.1477 -3.1083 -3.1017 -3.0899 -3.0856 -3.0718 -3.0676 -3.0569 -3.0511 -3.0427 -3.0362 -3.0025 -2.9823 -2.9813 -2.9426 -2.9149 -2.9101 0.7825 0.7826 0.8519 0.8528 1.6201 1.6233 3.0648 3.0720 3.3329 3.3487 3.4908 3.5089 3.9325 3.9348 4.0254 4.0317 4.1295 4.1461 4.5908 4.6058 5.0070 5.0241 5.1110 5.1153 5.3096 5.3100 5.5152 5.5193 5.7811 5.7826 7.3569 7.3684 7.5044 7.5389 7.7975 7.8634 8.1739 8.2040 8.4310 8.4330 8.9719 9.0628 9.5547 9.5611 9.7465 9.9394 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8122 -31.8122 -5.8171 -5.7955 -5.6262 -5.5498 -5.5232 -5.5138 -5.4840 -5.3978 -5.2774 -5.2683 -5.2610 -5.2397 -5.2175 -5.2010 -5.1721 -5.0671 -4.9828 -4.9221 -4.8813 -4.8104 -3.1542 -3.1517 -3.1174 -3.1142 -3.0969 -3.0811 -3.0676 -3.0587 -3.0538 -3.0484 -3.0401 -3.0318 -2.9950 -2.9662 -2.9578 -2.9497 -2.9140 -2.9061 0.8620 0.8627 1.0404 1.0427 1.5459 1.5472 3.0283 3.0330 3.2344 3.2698 3.7474 3.7662 3.8150 3.8392 3.9622 3.9627 4.1369 4.1419 4.3922 4.4131 4.8127 4.8619 5.0278 5.0309 5.2028 5.2268 5.4876 5.4930 5.7771 5.8019 7.3133 7.3166 7.5259 7.5509 7.6973 7.7432 8.1930 8.2014 8.5051 8.5056 9.0931 9.2683 9.3479 9.7797 10.0108 10.0951 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7425 -5.7373 -5.6179 -5.5665 -5.5314 -5.4900 -5.4647 -5.4502 -5.2690 -5.2652 -5.2510 -5.2460 -5.2225 -5.2113 -5.1121 -5.1076 -5.0349 -4.9281 -4.8817 -4.8679 -3.1484 -3.1477 -3.1083 -3.1017 -3.0899 -3.0856 -3.0718 -3.0676 -3.0569 -3.0510 -3.0427 -3.0362 -3.0025 -2.9823 -2.9813 -2.9426 -2.9149 -2.9101 0.7825 0.7826 0.8518 0.8528 1.6201 1.6233 3.0648 3.0720 3.3329 3.3487 3.4908 3.5089 3.9325 3.9348 4.0254 4.0317 4.1295 4.1461 4.5907 4.6058 5.0070 5.0241 5.1110 5.1153 5.3096 5.3100 5.5152 5.5193 5.7811 5.7826 7.3569 7.3684 7.5044 7.5389 7.7975 7.8634 8.1739 8.2040 8.4310 8.4330 8.9719 9.0628 9.5547 9.5611 9.7465 9.9394 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.8559 -5.8464 -5.6030 -5.5635 -5.5345 -5.5042 -5.4717 -5.3977 -5.2786 -5.2685 -5.2665 -5.2655 -5.2160 -5.2060 -5.1068 -5.0360 -4.9923 -4.9074 -4.9028 -4.7908 -3.1528 -3.1506 -3.1288 -3.1262 -3.0987 -3.0799 -3.0705 -3.0551 -3.0459 -3.0312 -3.0238 -3.0167 -3.0063 -2.9784 -2.9640 -2.9363 -2.9096 -2.9080 0.9389 0.9409 1.0228 1.0259 1.6405 1.6407 3.1324 3.1594 3.2585 3.2740 3.4600 3.4672 3.9002 3.9081 4.1007 4.1109 4.1620 4.1624 4.3342 4.3520 4.6155 4.6240 4.9394 4.9655 5.0183 5.0379 5.5513 5.5590 5.5956 5.6084 7.3735 7.3937 7.5484 7.5749 7.9103 7.9695 8.1192 8.1360 8.4366 8.4369 9.0757 9.1238 9.4899 9.5876 10.1884 10.3320 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 ( 8032 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8122 -31.8122 -31.8122 -31.8122 -5.9838 -5.9804 -5.5821 -5.5524 -5.5491 -5.5179 -5.4904 -5.4063 -5.2849 -5.2812 -5.2808 -5.2801 -5.2018 -5.1982 -5.0571 -4.9628 -4.9093 -4.8736 -4.8682 -4.7847 -3.1589 -3.1559 -3.1493 -3.1465 -3.0774 -3.0685 -3.0683 -3.0438 -3.0386 -3.0218 -2.9991 -2.9976 -2.9954 -2.9648 -2.9509 -2.9343 -2.9112 -2.9045 1.2127 1.2138 1.4028 1.4074 1.6739 1.6760 3.1442 3.2109 3.2230 3.2491 3.5423 3.5494 3.8160 3.8306 3.9831 4.0468 4.1012 4.1032 4.1601 4.1734 4.2286 4.2391 4.4217 4.4723 4.5317 4.5342 5.3980 5.4036 5.4247 5.4375 7.5481 7.5561 7.6842 7.6939 8.0161 8.0339 8.0719 8.0895 8.2688 8.2858 9.3646 9.5398 9.6457 9.8799 10.2381 10.3557 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.8559 -5.8464 -5.6030 -5.5635 -5.5345 -5.5042 -5.4717 -5.3977 -5.2786 -5.2685 -5.2665 -5.2655 -5.2160 -5.2060 -5.1068 -5.0360 -4.9923 -4.9074 -4.9028 -4.7908 -3.1528 -3.1506 -3.1288 -3.1262 -3.0987 -3.0799 -3.0705 -3.0551 -3.0459 -3.0312 -3.0238 -3.0167 -3.0063 -2.9784 -2.9640 -2.9363 -2.9096 -2.9080 0.9389 0.9409 1.0228 1.0259 1.6405 1.6407 3.1324 3.1594 3.2585 3.2740 3.4600 3.4672 3.9002 3.9081 4.1007 4.1109 4.1620 4.1624 4.3342 4.3520 4.6155 4.6240 4.9394 4.9655 5.0183 5.0379 5.5513 5.5590 5.5956 5.6084 7.3735 7.3937 7.5484 7.5749 7.9103 7.9695 8.1192 8.1360 8.4366 8.4369 9.0757 9.1238 9.4899 9.5876 10.1884 10.3320 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7425 -5.7373 -5.6179 -5.5665 -5.5314 -5.4900 -5.4647 -5.4502 -5.2690 -5.2652 -5.2510 -5.2460 -5.2225 -5.2113 -5.1121 -5.1076 -5.0349 -4.9281 -4.8817 -4.8679 -3.1484 -3.1477 -3.1083 -3.1017 -3.0899 -3.0856 -3.0718 -3.0676 -3.0569 -3.0511 -3.0427 -3.0362 -3.0025 -2.9823 -2.9813 -2.9426 -2.9149 -2.9101 0.7825 0.7826 0.8519 0.8528 1.6201 1.6233 3.0648 3.0720 3.3329 3.3487 3.4908 3.5089 3.9325 3.9348 4.0254 4.0317 4.1295 4.1461 4.5907 4.6058 5.0070 5.0241 5.1110 5.1153 5.3096 5.3100 5.5152 5.5193 5.7811 5.7826 7.3569 7.3684 7.5044 7.5389 7.7975 7.8634 8.1739 8.2040 8.4310 8.4330 8.9719 9.0628 9.5547 9.5611 9.7465 9.9394 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.8559 -5.8464 -5.6030 -5.5635 -5.5345 -5.5042 -5.4717 -5.3977 -5.2786 -5.2685 -5.2665 -5.2655 -5.2160 -5.2060 -5.1068 -5.0360 -4.9923 -4.9074 -4.9028 -4.7908 -3.1528 -3.1506 -3.1288 -3.1262 -3.0987 -3.0799 -3.0705 -3.0551 -3.0459 -3.0312 -3.0238 -3.0167 -3.0063 -2.9784 -2.9640 -2.9363 -2.9096 -2.9080 0.9389 0.9409 1.0228 1.0259 1.6405 1.6407 3.1324 3.1594 3.2585 3.2740 3.4600 3.4672 3.9002 3.9081 4.1007 4.1109 4.1620 4.1624 4.3342 4.3520 4.6155 4.6240 4.9394 4.9655 5.0183 5.0379 5.5513 5.5590 5.5956 5.6084 7.3735 7.3937 7.5484 7.5749 7.9103 7.9695 8.1192 8.1360 8.4366 8.4369 9.0757 9.1238 9.4899 9.5876 10.1884 10.3320 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 ( 7998 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7352 -5.7352 -5.5914 -5.5748 -5.5748 -5.5009 -5.4682 -5.4682 -5.2702 -5.2646 -5.2559 -5.2559 -5.2061 -5.2061 -5.0665 -5.0665 -5.0133 -4.9531 -4.9531 -4.8604 -3.1210 -3.1195 -3.1178 -3.1178 -3.0867 -3.0867 -3.0682 -3.0562 -3.0562 -3.0413 -3.0413 -3.0389 -3.0003 -2.9849 -2.9849 -2.9643 -2.9218 -2.9218 0.9521 0.9521 1.1516 1.1556 1.1640 1.1640 3.2368 3.2368 3.3365 3.3481 3.3481 3.3722 4.0061 4.0061 4.0144 4.0248 4.0295 4.0295 4.5950 4.5950 4.9958 4.9958 4.9985 5.0151 5.4792 5.4792 5.4875 5.4876 5.5118 5.5118 7.3806 7.3873 7.3873 7.4001 8.0619 8.1108 8.1132 8.1132 8.3421 8.3421 9.3416 9.3416 9.6420 9.8657 10.1526 10.1526 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8122 -31.8122 -5.9102 -5.9102 -5.5762 -5.5762 -5.5346 -5.5346 -5.4032 -5.4032 -5.2790 -5.2790 -5.2746 -5.2746 -5.2089 -5.2089 -5.0806 -5.0806 -4.9214 -4.9214 -4.8168 -4.8168 -3.1641 -3.1641 -3.1330 -3.1330 -3.0927 -3.0927 -3.0627 -3.0627 -3.0246 -3.0246 -3.0104 -3.0104 -2.9992 -2.9992 -2.9408 -2.9408 -2.8998 -2.8998 0.9396 0.9396 0.9442 0.9442 2.0646 2.0646 3.1360 3.1360 3.2053 3.2053 3.4159 3.4159 3.7442 3.7442 4.1809 4.1809 4.2482 4.2482 4.4949 4.4949 4.5357 4.5357 4.5911 4.5911 4.7327 4.7327 5.4881 5.4881 5.5122 5.5122 7.4657 7.4657 7.7645 7.7645 8.1147 8.1147 8.1407 8.1407 8.2838 8.2838 8.9091 8.9091 9.4213 9.4213 10.5122 10.5122 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7425 -5.7373 -5.6179 -5.5665 -5.5314 -5.4900 -5.4647 -5.4502 -5.2690 -5.2652 -5.2510 -5.2460 -5.2225 -5.2113 -5.1121 -5.1076 -5.0349 -4.9281 -4.8817 -4.8679 -3.1484 -3.1477 -3.1083 -3.1017 -3.0899 -3.0856 -3.0718 -3.0676 -3.0569 -3.0510 -3.0427 -3.0362 -3.0025 -2.9823 -2.9813 -2.9426 -2.9149 -2.9101 0.7825 0.7826 0.8518 0.8528 1.6201 1.6233 3.0648 3.0720 3.3329 3.3487 3.4908 3.5089 3.9325 3.9348 4.0254 4.0317 4.1295 4.1461 4.5907 4.6058 5.0070 5.0241 5.1110 5.1153 5.3096 5.3100 5.5152 5.5193 5.7811 5.7826 7.3569 7.3684 7.5044 7.5389 7.7975 7.8634 8.1739 8.2040 8.4310 8.4330 8.9719 9.0628 9.5547 9.5611 9.7465 9.9394 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 ( 7998 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7352 -5.7352 -5.5914 -5.5748 -5.5748 -5.5009 -5.4682 -5.4682 -5.2702 -5.2646 -5.2559 -5.2559 -5.2061 -5.2061 -5.0665 -5.0665 -5.0133 -4.9531 -4.9531 -4.8604 -3.1210 -3.1195 -3.1178 -3.1178 -3.0867 -3.0867 -3.0682 -3.0562 -3.0562 -3.0413 -3.0413 -3.0389 -3.0003 -2.9849 -2.9849 -2.9643 -2.9218 -2.9218 0.9521 0.9521 1.1516 1.1556 1.1640 1.1640 3.2368 3.2368 3.3365 3.3481 3.3481 3.3722 4.0061 4.0061 4.0144 4.0248 4.0295 4.0295 4.5950 4.5950 4.9958 4.9958 4.9985 5.0151 5.4792 5.4792 5.4875 5.4876 5.5118 5.5118 7.3806 7.3873 7.3873 7.4001 8.0619 8.1108 8.1132 8.1132 8.3421 8.3421 9.3416 9.3416 9.6420 9.8657 10.1526 10.1526 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 ( 7973 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7718 -5.7581 -5.6023 -5.5553 -5.5139 -5.4865 -5.4374 -5.3990 -5.2731 -5.2622 -5.2598 -5.2385 -5.2278 -5.2173 -5.1522 -5.0855 -5.0668 -4.9262 -4.8807 -4.8445 -3.1697 -3.1684 -3.1155 -3.1078 -3.1061 -3.1019 -3.0695 -3.0642 -3.0487 -3.0433 -3.0385 -3.0261 -3.0098 -2.9925 -2.9601 -2.9333 -2.9083 -2.8995 0.5888 0.5901 0.6081 0.6099 2.1487 2.1589 3.0094 3.0276 3.2909 3.3097 3.6028 3.6248 3.6543 3.6666 4.1707 4.1851 4.2262 4.2509 4.7019 4.7488 4.8874 4.9089 5.1001 5.1327 5.2918 5.3186 5.6105 5.6200 5.7390 5.7565 7.4356 7.4454 7.6900 7.7446 7.8653 7.9639 8.2276 8.2333 8.3845 8.4220 8.5627 8.6592 9.0450 9.0920 9.5685 9.6307 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.8559 -5.8464 -5.6030 -5.5635 -5.5345 -5.5042 -5.4717 -5.3977 -5.2786 -5.2685 -5.2665 -5.2655 -5.2160 -5.2060 -5.1068 -5.0360 -4.9923 -4.9074 -4.9028 -4.7908 -3.1528 -3.1506 -3.1288 -3.1262 -3.0987 -3.0799 -3.0705 -3.0551 -3.0459 -3.0312 -3.0238 -3.0167 -3.0063 -2.9784 -2.9640 -2.9363 -2.9096 -2.9080 0.9389 0.9409 1.0228 1.0259 1.6405 1.6407 3.1324 3.1594 3.2585 3.2740 3.4600 3.4672 3.9002 3.9081 4.1007 4.1109 4.1620 4.1624 4.3342 4.3520 4.6155 4.6240 4.9394 4.9655 5.0183 5.0379 5.5513 5.5590 5.5956 5.6084 7.3735 7.3937 7.5484 7.5749 7.9103 7.9695 8.1192 8.1360 8.4366 8.4369 9.0757 9.1238 9.4899 9.5876 10.1884 10.3320 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 ( 7973 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7718 -5.7581 -5.6023 -5.5553 -5.5139 -5.4865 -5.4374 -5.3990 -5.2731 -5.2622 -5.2598 -5.2385 -5.2278 -5.2173 -5.1522 -5.0855 -5.0668 -4.9262 -4.8807 -4.8445 -3.1697 -3.1684 -3.1155 -3.1078 -3.1061 -3.1019 -3.0695 -3.0642 -3.0487 -3.0433 -3.0385 -3.0261 -3.0098 -2.9925 -2.9602 -2.9333 -2.9083 -2.8995 0.5888 0.5901 0.6081 0.6099 2.1487 2.1589 3.0094 3.0276 3.2909 3.3097 3.6028 3.6248 3.6543 3.6666 4.1707 4.1851 4.2262 4.2509 4.7019 4.7488 4.8874 4.9089 5.1001 5.1327 5.2918 5.3186 5.6105 5.6200 5.7390 5.7565 7.4356 7.4454 7.6900 7.7446 7.8653 7.9639 8.2276 8.2333 8.3845 8.4220 8.5627 8.6592 9.0450 9.0920 9.5685 9.6307 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7117 -5.7117 -5.5892 -5.5103 -5.5103 -5.4587 -5.4476 -5.4476 -5.2600 -5.2530 -5.2530 -5.2419 -5.2160 -5.2160 -5.1442 -5.1041 -5.1041 -4.9380 -4.9039 -4.9039 -3.1768 -3.1768 -3.1082 -3.1082 -3.1024 -3.0895 -3.0894 -3.0793 -3.0529 -3.0525 -3.0288 -3.0288 -3.0168 -2.9789 -2.9789 -2.9313 -2.9069 -2.9069 0.4290 0.4290 0.4290 0.4295 2.3068 2.3068 3.1162 3.1162 3.3413 3.3716 3.3716 3.3738 3.8219 3.8219 4.2388 4.2388 4.2684 4.2844 4.7996 4.7996 5.1201 5.1375 5.1375 5.1840 5.4964 5.4964 5.7101 5.7101 5.7207 5.7263 7.6431 7.6431 7.6473 7.6891 7.9749 7.9749 8.2244 8.2244 8.3096 8.3157 8.5345 8.5345 8.9769 8.9879 8.9879 9.0061 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 ( 8032 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8122 -31.8122 -31.8122 -31.8122 -5.9838 -5.9804 -5.5821 -5.5524 -5.5491 -5.5179 -5.4904 -5.4063 -5.2849 -5.2812 -5.2808 -5.2801 -5.2018 -5.1982 -5.0571 -4.9628 -4.9093 -4.8736 -4.8682 -4.7847 -3.1589 -3.1559 -3.1493 -3.1465 -3.0774 -3.0685 -3.0683 -3.0438 -3.0386 -3.0218 -2.9991 -2.9976 -2.9954 -2.9648 -2.9509 -2.9343 -2.9112 -2.9045 1.2127 1.2138 1.4028 1.4074 1.6739 1.6760 3.1442 3.2109 3.2230 3.2491 3.5423 3.5494 3.8160 3.8306 3.9831 4.0468 4.1012 4.1032 4.1601 4.1734 4.2286 4.2391 4.4217 4.4723 4.5317 4.5342 5.3980 5.4036 5.4247 5.4375 7.5481 7.5561 7.6842 7.6939 8.0161 8.0339 8.0719 8.0895 8.2688 8.2858 9.3646 9.5398 9.6457 9.8799 10.2381 10.3557 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8122 -31.8122 -5.9102 -5.9102 -5.5762 -5.5762 -5.5346 -5.5346 -5.4032 -5.4032 -5.2790 -5.2790 -5.2746 -5.2746 -5.2089 -5.2089 -5.0806 -5.0806 -4.9214 -4.9214 -4.8168 -4.8168 -3.1641 -3.1641 -3.1330 -3.1330 -3.0927 -3.0927 -3.0627 -3.0627 -3.0246 -3.0246 -3.0104 -3.0104 -2.9992 -2.9992 -2.9408 -2.9408 -2.8998 -2.8998 0.9396 0.9396 0.9442 0.9442 2.0646 2.0646 3.1360 3.1360 3.2053 3.2053 3.4159 3.4159 3.7442 3.7442 4.1809 4.1809 4.2482 4.2482 4.4949 4.4949 4.5357 4.5357 4.5911 4.5911 4.7327 4.7327 5.4881 5.4881 5.5122 5.5122 7.4657 7.4657 7.7645 7.7645 8.1147 8.1147 8.1407 8.1407 8.2838 8.2838 8.9091 8.9091 9.4213 9.4213 10.5122 10.5122 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 ( 7973 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7718 -5.7581 -5.6023 -5.5553 -5.5139 -5.4865 -5.4374 -5.3990 -5.2731 -5.2622 -5.2598 -5.2385 -5.2278 -5.2173 -5.1522 -5.0855 -5.0668 -4.9262 -4.8807 -4.8445 -3.1697 -3.1684 -3.1155 -3.1078 -3.1061 -3.1019 -3.0695 -3.0642 -3.0487 -3.0433 -3.0385 -3.0261 -3.0098 -2.9925 -2.9601 -2.9333 -2.9083 -2.8995 0.5888 0.5901 0.6081 0.6099 2.1487 2.1589 3.0094 3.0276 3.2909 3.3097 3.6028 3.6248 3.6543 3.6666 4.1707 4.1851 4.2262 4.2509 4.7019 4.7488 4.8874 4.9089 5.1001 5.1327 5.2918 5.3186 5.6105 5.6200 5.7390 5.7565 7.4356 7.4454 7.6900 7.7446 7.8653 7.9639 8.2276 8.2333 8.3845 8.4220 8.5627 8.6592 9.0450 9.0920 9.5685 9.6307 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8122 -31.8122 -5.8171 -5.7955 -5.6262 -5.5498 -5.5232 -5.5138 -5.4840 -5.3978 -5.2774 -5.2683 -5.2610 -5.2397 -5.2175 -5.2010 -5.1721 -5.0671 -4.9828 -4.9221 -4.8813 -4.8104 -3.1542 -3.1517 -3.1174 -3.1142 -3.0969 -3.0811 -3.0676 -3.0587 -3.0538 -3.0484 -3.0401 -3.0318 -2.9950 -2.9662 -2.9578 -2.9497 -2.9140 -2.9061 0.8620 0.8627 1.0404 1.0427 1.5459 1.5472 3.0283 3.0330 3.2344 3.2698 3.7474 3.7662 3.8150 3.8392 3.9622 3.9627 4.1369 4.1419 4.3922 4.4131 4.8127 4.8619 5.0278 5.0309 5.2028 5.2268 5.4876 5.4930 5.7771 5.8019 7.3133 7.3166 7.5259 7.5509 7.6973 7.7432 8.1930 8.2014 8.5051 8.5056 9.0931 9.2683 9.3479 9.7797 10.0108 10.0951 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7425 -5.7373 -5.6179 -5.5665 -5.5314 -5.4900 -5.4647 -5.4501 -5.2690 -5.2652 -5.2510 -5.2460 -5.2225 -5.2113 -5.1121 -5.1076 -5.0349 -4.9281 -4.8817 -4.8679 -3.1484 -3.1477 -3.1083 -3.1017 -3.0899 -3.0856 -3.0718 -3.0676 -3.0569 -3.0510 -3.0427 -3.0362 -3.0025 -2.9823 -2.9813 -2.9426 -2.9149 -2.9101 0.7825 0.7826 0.8518 0.8528 1.6201 1.6233 3.0648 3.0720 3.3329 3.3487 3.4908 3.5089 3.9325 3.9348 4.0253 4.0317 4.1295 4.1461 4.5907 4.6058 5.0070 5.0241 5.1110 5.1153 5.3096 5.3100 5.5152 5.5193 5.7811 5.7826 7.3569 7.3684 7.5044 7.5389 7.7975 7.8634 8.1739 8.2040 8.4310 8.4330 8.9719 9.0628 9.5547 9.5611 9.7465 9.9394 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.8559 -5.8464 -5.6030 -5.5635 -5.5345 -5.5042 -5.4717 -5.3977 -5.2786 -5.2685 -5.2665 -5.2655 -5.2160 -5.2060 -5.1068 -5.0360 -4.9923 -4.9074 -4.9028 -4.7908 -3.1528 -3.1506 -3.1288 -3.1262 -3.0987 -3.0799 -3.0705 -3.0551 -3.0459 -3.0312 -3.0238 -3.0167 -3.0063 -2.9784 -2.9640 -2.9363 -2.9096 -2.9080 0.9389 0.9409 1.0228 1.0259 1.6405 1.6407 3.1324 3.1594 3.2585 3.2740 3.4600 3.4672 3.9002 3.9081 4.1007 4.1109 4.1620 4.1624 4.3342 4.3520 4.6155 4.6240 4.9394 4.9655 5.0183 5.0379 5.5513 5.5590 5.5956 5.6084 7.3735 7.3937 7.5484 7.5749 7.9103 7.9695 8.1192 8.1360 8.4366 8.4369 9.0757 9.1238 9.4899 9.5876 10.1884 10.3320 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7425 -5.7373 -5.6179 -5.5665 -5.5314 -5.4900 -5.4647 -5.4502 -5.2690 -5.2652 -5.2510 -5.2460 -5.2225 -5.2113 -5.1121 -5.1076 -5.0349 -4.9281 -4.8817 -4.8679 -3.1484 -3.1477 -3.1083 -3.1017 -3.0899 -3.0856 -3.0718 -3.0676 -3.0569 -3.0510 -3.0427 -3.0362 -3.0025 -2.9823 -2.9813 -2.9426 -2.9149 -2.9101 0.7825 0.7826 0.8518 0.8528 1.6201 1.6233 3.0648 3.0720 3.3329 3.3487 3.4908 3.5089 3.9325 3.9348 4.0253 4.0317 4.1295 4.1461 4.5907 4.6058 5.0070 5.0241 5.1110 5.1153 5.3096 5.3100 5.5152 5.5193 5.7811 5.7826 7.3569 7.3684 7.5044 7.5389 7.7975 7.8634 8.1739 8.2040 8.4310 8.4330 8.9719 9.0628 9.5547 9.5611 9.7465 9.9394 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 ( 7998 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7352 -5.7352 -5.5914 -5.5748 -5.5748 -5.5009 -5.4682 -5.4682 -5.2702 -5.2646 -5.2559 -5.2559 -5.2061 -5.2061 -5.0665 -5.0665 -5.0133 -4.9531 -4.9531 -4.8604 -3.1210 -3.1195 -3.1178 -3.1178 -3.0867 -3.0867 -3.0682 -3.0562 -3.0562 -3.0413 -3.0413 -3.0389 -3.0003 -2.9849 -2.9849 -2.9643 -2.9218 -2.9218 0.9521 0.9521 1.1516 1.1556 1.1640 1.1640 3.2367 3.2367 3.3365 3.3481 3.3481 3.3722 4.0061 4.0061 4.0144 4.0248 4.0295 4.0295 4.5950 4.5950 4.9958 4.9958 4.9985 5.0151 5.4792 5.4792 5.4875 5.4876 5.5118 5.5118 7.3806 7.3873 7.3873 7.4001 8.0619 8.1108 8.1132 8.1132 8.3421 8.3421 9.3416 9.3416 9.6420 9.8656 10.1526 10.1526 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 ( 7973 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7718 -5.7581 -5.6023 -5.5553 -5.5139 -5.4865 -5.4374 -5.3990 -5.2731 -5.2622 -5.2598 -5.2385 -5.2278 -5.2173 -5.1522 -5.0855 -5.0668 -4.9262 -4.8807 -4.8445 -3.1697 -3.1684 -3.1155 -3.1078 -3.1061 -3.1019 -3.0695 -3.0642 -3.0487 -3.0433 -3.0385 -3.0261 -3.0098 -2.9925 -2.9601 -2.9333 -2.9083 -2.8995 0.5888 0.5901 0.6081 0.6099 2.1487 2.1589 3.0094 3.0276 3.2909 3.3097 3.6028 3.6248 3.6543 3.6666 4.1707 4.1851 4.2262 4.2509 4.7019 4.7488 4.8874 4.9089 5.1001 5.1327 5.2918 5.3186 5.6105 5.6200 5.7390 5.7565 7.4356 7.4454 7.6900 7.7446 7.8653 7.9639 8.2276 8.2333 8.3845 8.4220 8.5627 8.6592 9.0450 9.0920 9.5685 9.6307 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7425 -5.7373 -5.6179 -5.5665 -5.5314 -5.4900 -5.4647 -5.4501 -5.2690 -5.2652 -5.2510 -5.2460 -5.2225 -5.2113 -5.1121 -5.1076 -5.0349 -4.9281 -4.8817 -4.8679 -3.1484 -3.1477 -3.1083 -3.1017 -3.0899 -3.0856 -3.0718 -3.0676 -3.0569 -3.0511 -3.0427 -3.0362 -3.0025 -2.9823 -2.9813 -2.9426 -2.9149 -2.9101 0.7825 0.7826 0.8519 0.8528 1.6201 1.6233 3.0648 3.0720 3.3329 3.3487 3.4908 3.5089 3.9325 3.9348 4.0253 4.0317 4.1296 4.1461 4.5907 4.6058 5.0070 5.0241 5.1110 5.1153 5.3096 5.3100 5.5152 5.5193 5.7811 5.7826 7.3569 7.3684 7.5044 7.5389 7.7975 7.8634 8.1739 8.2040 8.4310 8.4330 8.9719 9.0628 9.5547 9.5611 9.7465 9.9394 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7117 -5.7117 -5.5892 -5.5103 -5.5103 -5.4587 -5.4476 -5.4476 -5.2600 -5.2530 -5.2530 -5.2419 -5.2160 -5.2160 -5.1442 -5.1041 -5.1041 -4.9380 -4.9039 -4.9039 -3.1768 -3.1768 -3.1082 -3.1082 -3.1024 -3.0895 -3.0894 -3.0793 -3.0529 -3.0525 -3.0288 -3.0288 -3.0168 -2.9789 -2.9789 -2.9313 -2.9069 -2.9069 0.4290 0.4290 0.4290 0.4295 2.3068 2.3068 3.1162 3.1162 3.3413 3.3716 3.3716 3.3738 3.8219 3.8219 4.2388 4.2388 4.2684 4.2844 4.7996 4.7996 5.1201 5.1375 5.1375 5.1840 5.4964 5.4964 5.7101 5.7101 5.7207 5.7263 7.6431 7.6431 7.6473 7.6891 7.9749 7.9749 8.2244 8.2244 8.3096 8.3157 8.5345 8.5345 8.9769 8.9879 8.9879 9.0061 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.6965 -5.6965 -5.5318 -5.5317 -5.4789 -5.4789 -5.4321 -5.4321 -5.2632 -5.2632 -5.2542 -5.2542 -5.1748 -5.1748 -5.1360 -5.1360 -5.0360 -5.0360 -4.9358 -4.9358 -3.1925 -3.1925 -3.1120 -3.1120 -3.1008 -3.1008 -3.0897 -3.0897 -3.0438 -3.0438 -3.0386 -3.0386 -2.9925 -2.9925 -2.9514 -2.9514 -2.9082 -2.9082 0.2449 0.2449 0.2632 0.2632 2.5673 2.5673 3.3288 3.3288 3.3595 3.3595 3.4864 3.4864 3.5803 3.5803 4.3075 4.3075 4.3667 4.3667 4.6256 4.6256 5.4093 5.4093 5.4245 5.4245 5.4709 5.4709 5.6526 5.6526 5.7379 5.7379 7.7285 7.7285 7.8254 7.8254 8.0270 8.0270 8.1441 8.1441 8.3364 8.3364 8.4085 8.4085 8.6304 8.6304 8.7709 8.7709 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8122 -31.8122 -5.8171 -5.7955 -5.6262 -5.5498 -5.5232 -5.5138 -5.4840 -5.3978 -5.2774 -5.2683 -5.2610 -5.2397 -5.2175 -5.2010 -5.1721 -5.0671 -4.9828 -4.9221 -4.8813 -4.8104 -3.1542 -3.1517 -3.1174 -3.1142 -3.0969 -3.0811 -3.0676 -3.0587 -3.0538 -3.0484 -3.0401 -3.0318 -2.9950 -2.9662 -2.9578 -2.9497 -2.9140 -2.9061 0.8620 0.8627 1.0404 1.0427 1.5459 1.5472 3.0283 3.0330 3.2344 3.2698 3.7474 3.7662 3.8150 3.8392 3.9622 3.9627 4.1369 4.1419 4.3922 4.4131 4.8127 4.8619 5.0278 5.0309 5.2028 5.2268 5.4876 5.4930 5.7771 5.8019 7.3133 7.3166 7.5259 7.5509 7.6973 7.7432 8.1930 8.2014 8.5051 8.5056 9.0931 9.2683 9.3479 9.7797 10.0108 10.0951 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 ( 7973 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7718 -5.7581 -5.6023 -5.5553 -5.5139 -5.4865 -5.4374 -5.3990 -5.2731 -5.2622 -5.2598 -5.2385 -5.2278 -5.2173 -5.1522 -5.0855 -5.0668 -4.9262 -4.8807 -4.8445 -3.1697 -3.1684 -3.1155 -3.1078 -3.1061 -3.1019 -3.0695 -3.0642 -3.0487 -3.0433 -3.0385 -3.0261 -3.0098 -2.9925 -2.9601 -2.9333 -2.9083 -2.8995 0.5888 0.5901 0.6081 0.6099 2.1487 2.1589 3.0094 3.0276 3.2909 3.3097 3.6028 3.6248 3.6543 3.6666 4.1707 4.1851 4.2262 4.2509 4.7019 4.7488 4.8874 4.9089 5.1001 5.1327 5.2918 5.3186 5.6105 5.6200 5.7390 5.7565 7.4356 7.4454 7.6900 7.7446 7.8653 7.9639 8.2276 8.2333 8.3845 8.4220 8.5627 8.6592 9.0450 9.0920 9.5685 9.6307 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.6965 -5.6965 -5.5318 -5.5317 -5.4789 -5.4789 -5.4321 -5.4321 -5.2632 -5.2632 -5.2542 -5.2542 -5.1748 -5.1748 -5.1360 -5.1360 -5.0360 -5.0360 -4.9358 -4.9358 -3.1925 -3.1925 -3.1120 -3.1120 -3.1008 -3.1008 -3.0897 -3.0897 -3.0438 -3.0438 -3.0386 -3.0386 -2.9925 -2.9925 -2.9514 -2.9514 -2.9082 -2.9082 0.2449 0.2449 0.2632 0.2632 2.5673 2.5673 3.3288 3.3288 3.3595 3.3595 3.4864 3.4864 3.5803 3.5803 4.3075 4.3075 4.3667 4.3667 4.6256 4.6256 5.4093 5.4093 5.4245 5.4245 5.4709 5.4709 5.6526 5.6526 5.7379 5.7379 7.7285 7.7285 7.8254 7.8254 8.0270 8.0270 8.1441 8.1441 8.3364 8.3364 8.4085 8.4085 8.6304 8.6304 8.7709 8.7709 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.8559 -5.8464 -5.6030 -5.5635 -5.5345 -5.5042 -5.4717 -5.3977 -5.2786 -5.2685 -5.2665 -5.2655 -5.2160 -5.2060 -5.1068 -5.0360 -4.9923 -4.9074 -4.9028 -4.7908 -3.1528 -3.1506 -3.1288 -3.1262 -3.0987 -3.0799 -3.0705 -3.0551 -3.0459 -3.0312 -3.0238 -3.0167 -3.0063 -2.9784 -2.9640 -2.9363 -2.9096 -2.9080 0.9389 0.9409 1.0228 1.0259 1.6405 1.6407 3.1324 3.1594 3.2585 3.2740 3.4600 3.4672 3.9002 3.9081 4.1007 4.1109 4.1620 4.1624 4.3342 4.3520 4.6155 4.6240 4.9394 4.9655 5.0183 5.0379 5.5513 5.5590 5.5956 5.6084 7.3735 7.3937 7.5484 7.5749 7.9103 7.9695 8.1192 8.1360 8.4366 8.4369 9.0757 9.1238 9.4899 9.5876 10.1884 10.3320 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 ( 7973 PWs) bands (ev): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7718 -5.7581 -5.6023 -5.5553 -5.5139 -5.4865 -5.4374 -5.3990 -5.2731 -5.2622 -5.2598 -5.2385 -5.2278 -5.2173 -5.1522 -5.0855 -5.0668 -4.9262 -4.8807 -4.8445 -3.1697 -3.1684 -3.1155 -3.1078 -3.1061 -3.1019 -3.0695 -3.0642 -3.0487 -3.0433 -3.0385 -3.0261 -3.0098 -2.9925 -2.9602 -2.9333 -2.9083 -2.8995 0.5888 0.5901 0.6081 0.6099 2.1487 2.1589 3.0094 3.0276 3.2909 3.3097 3.6028 3.6248 3.6543 3.6666 4.1707 4.1851 4.2262 4.2509 4.7019 4.7488 4.8874 4.9089 5.1001 5.1327 5.2918 5.3186 5.6105 5.6200 5.7390 5.7565 7.4356 7.4454 7.6900 7.7446 7.8653 7.9639 8.2276 8.2333 8.3845 8.4220 8.5627 8.6592 9.0450 9.0920 9.5685 9.6307 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): -58.2746 -58.2746 -32.6439 -32.6439 -31.8123 -31.8123 -31.8123 -31.8123 -5.7117 -5.7117 -5.5892 -5.5103 -5.5103 -5.4587 -5.4476 -5.4476 -5.2600 -5.2530 -5.2530 -5.2419 -5.2160 -5.2160 -5.1442 -5.1041 -5.1041 -4.9380 -4.9039 -4.9039 -3.1768 -3.1768 -3.1082 -3.1082 -3.1024 -3.0895 -3.0894 -3.0793 -3.0529 -3.0525 -3.0288 -3.0288 -3.0168 -2.9789 -2.9789 -2.9313 -2.9069 -2.9069 0.4290 0.4290 0.4290 0.4295 2.3068 2.3068 3.1162 3.1162 3.3413 3.3716 3.3716 3.3738 3.8219 3.8219 4.2388 4.2388 4.2684 4.2844 4.7996 4.7996 5.1201 5.1375 5.1375 5.1840 5.4964 5.4964 5.7101 5.7101 5.7207 5.7263 7.6431 7.6431 7.6473 7.6891 7.9749 7.9749 8.2244 8.2244 8.3096 8.3157 8.5345 8.5345 8.9769 8.9879 8.9879 9.0061 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 6.2511 ev ! total energy = -579.00326640 Ry Harris-Foulkes estimate = -579.00326640 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -198.17023210 Ry hartree contribution = 139.87526002 Ry xc contribution = -136.83931161 Ry ewald contribution = -383.86898271 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file Tl3VS4.save init_run : 19.63s CPU 30.11s WALL ( 1 calls) electrons : 1088.10s CPU 1105.24s WALL ( 1 calls) Called by init_run: wfcinit : 13.32s CPU 14.30s WALL ( 1 calls) potinit : 0.78s CPU 2.12s WALL ( 1 calls) Called by electrons: c_bands : 793.46s CPU 806.38s WALL ( 24 calls) sum_band : 251.57s CPU 253.49s WALL ( 24 calls) v_of_rho : 1.57s CPU 2.33s WALL ( 24 calls) v_h : 0.15s CPU 0.17s WALL ( 24 calls) v_xc : 1.41s CPU 1.81s WALL ( 24 calls) newd : 42.00s CPU 42.14s WALL ( 24 calls) mix_rho : 0.85s CPU 2.21s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.36s CPU 1.79s WALL ( 1911 calls) cegterg : 758.67s CPU 771.38s WALL ( 936 calls) Called by sum_band: sum_band:bec : 13.22s CPU 13.50s WALL ( 936 calls) addusdens : 20.01s CPU 20.05s WALL ( 24 calls) Called by *egterg: h_psi : 464.76s CPU 469.85s WALL ( 3324 calls) s_psi : 52.11s CPU 52.21s WALL ( 3324 calls) g_psi : 0.55s CPU 0.54s WALL ( 2349 calls) cdiaghg : 126.75s CPU 127.00s WALL ( 3246 calls) cegterg:over : 55.02s CPU 54.76s WALL ( 2349 calls) cegterg:upda : 11.60s CPU 12.15s WALL ( 2349 calls) cegterg:last : 7.62s CPU 7.85s WALL ( 936 calls) Called by h_psi: h_psi:vloc : 369.50s CPU 372.55s WALL ( 3324 calls) h_psi:vnl : 94.50s CPU 96.34s WALL ( 3324 calls) add_vuspsi : 39.92s CPU 41.72s WALL ( 3324 calls) General routines calbec : 78.13s CPU 78.01s WALL ( 4260 calls) fft : 3.89s CPU 5.30s WALL ( 738 calls) ffts : 0.17s CPU 0.23s WALL ( 192 calls) fftw : 404.94s CPU 406.74s WALL ( 959608 calls) interpolate : 0.94s CPU 1.05s WALL ( 192 calls) Parallel routines fft_scatter : 241.49s CPU 239.58s WALL ( 960538 calls) PWSCF : 18m44.71s CPU 19m42.62s WALL This run was terminated on: 0:23:41 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=