Program PWSCF v.5.1.1 starts on 2Nov2015 at 7:32:24 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 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 65 44 13 2292 1276 207 Max 66 45 14 2295 1307 209 Sum 3121 2121 627 110109 62015 10005 bravais-lattice index = 14 lattice parameter (alat) = 12.5327 a.u. unit-cell volume = 1515.3488 (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 = 45.0000 Ry charge density cutoff = 265.0000 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)= 12.532705 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 Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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) Ta 13.00 180.94790 Ta( 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: 110109 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 62015 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 334, 92) NL pseudopotentials 0.69 Mb ( 167, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2294) G-vector shells 0.00 Mb ( 488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 334, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 75.99309, renormalised to 76.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 66.6 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 1.9 total cpu time spent up to now is 139.0 secs total energy = -574.02487719 Ry Harris-Foulkes estimate = -574.30077305 Ry estimated scf accuracy < 0.66867939 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 173.7 secs total energy = -574.08329535 Ry Harris-Foulkes estimate = -574.14825464 Ry estimated scf accuracy < 0.19302029 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.2 total cpu time spent up to now is 207.3 secs total energy = -574.09830471 Ry Harris-Foulkes estimate = -574.12190771 Ry estimated scf accuracy < 0.10648866 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 4.0 total cpu time spent up to now is 250.3 secs total energy = -573.95593517 Ry Harris-Foulkes estimate = -574.22693853 Ry estimated scf accuracy < 18.51996795 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 289.2 secs total energy = -574.11035960 Ry Harris-Foulkes estimate = -574.11607545 Ry estimated scf accuracy < 0.21250863 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 321.3 secs total energy = -574.11313787 Ry Harris-Foulkes estimate = -574.11460375 Ry estimated scf accuracy < 0.05148659 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-05, avg # of iterations = 1.1 total cpu time spent up to now is 350.3 secs total energy = -574.11380759 Ry Harris-Foulkes estimate = -574.11402713 Ry estimated scf accuracy < 0.00243488 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 5.9 total cpu time spent up to now is 395.9 secs total energy = -574.11288366 Ry Harris-Foulkes estimate = -574.11512281 Ry estimated scf accuracy < 0.11234422 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 2.3 total cpu time spent up to now is 433.0 secs total energy = -574.11399625 Ry Harris-Foulkes estimate = -574.11402757 Ry estimated scf accuracy < 0.00015125 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.0 total cpu time spent up to now is 470.8 secs total energy = -574.11401533 Ry Harris-Foulkes estimate = -574.11402198 Ry estimated scf accuracy < 0.00030111 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.0 total cpu time spent up to now is 502.7 secs total energy = -574.11400593 Ry Harris-Foulkes estimate = -574.11402249 Ry estimated scf accuracy < 0.00029157 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.0 total cpu time spent up to now is 534.6 secs total energy = -574.11401427 Ry Harris-Foulkes estimate = -574.11401387 Ry estimated scf accuracy < 0.00000227 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.2 total cpu time spent up to now is 570.3 secs total energy = -574.11401455 Ry Harris-Foulkes estimate = -574.11401464 Ry estimated scf accuracy < 0.00000288 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 603.6 secs total energy = -574.11401436 Ry Harris-Foulkes estimate = -574.11401535 Ry estimated scf accuracy < 0.00005477 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 637.0 secs total energy = -574.11401491 Ry Harris-Foulkes estimate = -574.11401500 Ry estimated scf accuracy < 0.00000435 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 669.3 secs total energy = -574.11401488 Ry Harris-Foulkes estimate = -574.11401514 Ry estimated scf accuracy < 0.00001144 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 701.6 secs total energy = -574.11401504 Ry Harris-Foulkes estimate = -574.11401505 Ry estimated scf accuracy < 0.00000149 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.8 total cpu time spent up to now is 735.1 secs total energy = -574.11401506 Ry Harris-Foulkes estimate = -574.11401506 Ry estimated scf accuracy < 0.00000022 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 766.8 secs total energy = -574.11401507 Ry Harris-Foulkes estimate = -574.11401507 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 798.0 secs total energy = -574.11401507 Ry Harris-Foulkes estimate = -574.11401507 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 830.1 secs total energy = -574.11401508 Ry Harris-Foulkes estimate = -574.11401507 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 1.8 total cpu time spent up to now is 860.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7803 PWs) bands (ev): -61.9315 -61.9315 -34.7880 -34.7880 -26.0717 -26.0717 -26.0717 -26.0717 -6.0233 -6.0233 -5.5670 -5.5670 -5.4854 -5.4854 -5.4854 -5.4854 -5.3063 -5.3063 -5.3063 -5.3063 -5.2271 -5.2271 -4.9309 -4.9309 -4.9309 -4.9309 -4.9304 -4.9304 -3.1719 -3.1719 -3.1719 -3.1719 -3.0913 -3.0913 -3.0520 -3.0520 -3.0520 -3.0520 -3.0234 -3.0234 -3.0016 -3.0016 -3.0016 -3.0016 -2.9570 -2.9570 1.4465 1.4465 1.7096 1.7096 1.7096 1.7096 3.3067 3.3067 3.4753 3.4753 3.5052 3.5052 3.5052 3.5052 3.7296 3.7296 3.7296 3.7296 3.8352 3.8352 4.0268 4.0268 4.0322 4.0322 4.0322 4.0322 5.2219 5.2219 5.2219 5.2219 8.5159 8.5159 8.5159 8.5159 8.6069 8.6069 8.8844 8.8844 8.8844 8.8844 9.7177 9.7177 9.7177 9.7177 10.3917 10.3917 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 ( 7750 PWs) bands (ev): -61.9315 -61.9315 -34.7879 -34.7879 -26.0716 -26.0716 -26.0716 -26.0716 -5.9497 -5.9468 -5.5565 -5.5517 -5.5378 -5.5012 -5.4701 -5.3953 -5.3043 -5.3013 -5.3009 -5.3004 -5.2317 -5.2288 -5.0738 -5.0042 -4.9854 -4.9392 -4.9203 -4.8463 -3.1705 -3.1680 -3.1620 -3.1598 -3.0943 -3.0906 -3.0898 -3.0682 -3.0636 -3.0494 -3.0353 -3.0341 -3.0274 -3.0032 -2.9937 -2.9801 -2.9638 -2.9593 1.1910 1.1917 1.3999 1.4028 1.6514 1.6551 3.0485 3.0879 3.2264 3.2548 3.4289 3.4733 3.6696 3.6801 3.9098 3.9558 4.0061 4.0240 4.0861 4.0963 4.1166 4.1168 4.3475 4.3566 4.4435 4.4832 5.2844 5.3085 5.3088 5.3640 8.3198 8.3573 8.3681 8.4497 8.6292 8.6808 8.8218 8.8949 9.0838 9.1162 9.4032 9.5811 9.5825 9.8357 10.1384 10.2808 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 ( 7712 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7993 -5.7849 -5.5755 -5.5209 -5.5067 -5.5036 -5.4795 -5.3844 -5.2977 -5.2899 -5.2838 -5.2628 -5.2474 -5.2313 -5.1920 -5.1167 -5.0280 -4.9695 -4.9395 -4.8729 -3.1664 -3.1643 -3.1337 -3.1318 -3.1124 -3.1009 -3.0895 -3.0807 -3.0763 -3.0734 -3.0697 -3.0611 -3.0294 -3.0078 -2.9979 -2.9924 -2.9702 -2.9645 0.8673 0.8674 1.0759 1.0769 1.5688 1.5709 2.6967 2.7024 3.1907 3.2175 3.6250 3.6763 3.7244 3.7265 3.7745 3.8063 4.0017 4.0463 4.2934 4.3080 4.7331 4.7696 4.9146 4.9154 5.1377 5.1619 5.3451 5.3596 5.7225 5.7685 7.9252 8.0641 8.1691 8.2145 8.2486 8.3206 9.1114 9.1120 9.2657 9.4615 9.4939 9.6708 9.7062 9.7685 9.9626 10.0992 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 ( 7750 PWs) bands (ev): -61.9315 -61.9315 -34.7879 -34.7879 -26.0716 -26.0716 -26.0716 -26.0716 -5.9497 -5.9468 -5.5565 -5.5517 -5.5378 -5.5012 -5.4701 -5.3953 -5.3043 -5.3013 -5.3009 -5.3004 -5.2317 -5.2288 -5.0738 -5.0042 -4.9854 -4.9392 -4.9203 -4.8463 -3.1705 -3.1680 -3.1620 -3.1598 -3.0943 -3.0906 -3.0898 -3.0682 -3.0636 -3.0494 -3.0353 -3.0341 -3.0274 -3.0032 -2.9937 -2.9801 -2.9638 -2.9593 1.1910 1.1917 1.3999 1.4028 1.6514 1.6551 3.0485 3.0879 3.2264 3.2548 3.4289 3.4733 3.6696 3.6801 3.9098 3.9558 4.0061 4.0240 4.0861 4.0963 4.1166 4.1168 4.3475 4.3566 4.4435 4.4832 5.2844 5.3085 5.3088 5.3640 8.3198 8.3573 8.3681 8.4497 8.6292 8.6808 8.8218 8.8949 9.0838 9.1162 9.4032 9.5811 9.5825 9.8357 10.1384 10.2808 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0717 -26.0717 -26.0716 -26.0716 -5.8335 -5.8262 -5.5617 -5.5349 -5.5217 -5.5019 -5.4641 -5.3804 -5.2989 -5.2903 -5.2887 -5.2859 -5.2441 -5.2358 -5.1291 -5.0810 -5.0512 -4.9635 -4.9488 -4.8553 -3.1654 -3.1635 -3.1439 -3.1419 -3.1128 -3.0987 -3.0920 -3.0790 -3.0708 -3.0596 -3.0554 -3.0480 -3.0377 -3.0162 -3.0030 -2.9831 -2.9663 -2.9648 0.9409 0.9440 1.0552 1.0605 1.6443 1.6489 2.8331 2.8381 3.2216 3.2337 3.3480 3.3722 3.7330 3.7493 3.9355 3.9429 4.0538 4.0569 4.2833 4.3077 4.5218 4.5306 4.8724 4.8906 4.9610 5.0001 5.4417 5.4710 5.4918 5.5339 8.0499 8.1415 8.2092 8.2902 8.5029 8.6392 8.8703 8.8804 9.2127 9.3636 9.4664 9.4676 9.6728 9.6734 10.1854 10.2568 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 ( 7719 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7380 -5.7339 -5.5657 -5.5198 -5.5094 -5.4843 -5.4483 -5.4480 -5.2903 -5.2870 -5.2745 -5.2696 -5.2497 -5.2406 -5.1502 -5.1487 -5.0753 -4.9778 -4.9335 -4.9244 -3.1617 -3.1610 -3.1248 -3.1187 -3.1083 -3.1064 -3.0939 -3.0897 -3.0810 -3.0765 -3.0710 -3.0629 -3.0369 -3.0184 -3.0177 -2.9871 -2.9723 -2.9680 0.8023 0.8053 0.8923 0.8967 1.6433 1.6464 2.7076 2.7116 3.2103 3.2306 3.3648 3.3662 3.8032 3.8149 3.8529 3.8553 4.0195 4.0464 4.5221 4.5292 4.9276 4.9347 4.9989 5.0171 5.2254 5.2257 5.4119 5.4421 5.7504 5.7552 8.0632 8.0725 8.2823 8.2834 8.4074 8.4249 8.9466 9.0245 9.1489 9.2573 9.5215 9.5677 9.7056 9.7935 9.8071 9.8692 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 ( 7712 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7993 -5.7849 -5.5755 -5.5209 -5.5067 -5.5036 -5.4795 -5.3844 -5.2977 -5.2899 -5.2838 -5.2628 -5.2474 -5.2313 -5.1920 -5.1167 -5.0280 -4.9695 -4.9395 -4.8729 -3.1664 -3.1643 -3.1337 -3.1318 -3.1124 -3.1009 -3.0895 -3.0807 -3.0763 -3.0734 -3.0697 -3.0611 -3.0294 -3.0078 -2.9979 -2.9924 -2.9702 -2.9645 0.8673 0.8674 1.0759 1.0769 1.5688 1.5709 2.6967 2.7024 3.1907 3.2175 3.6250 3.6763 3.7244 3.7265 3.7745 3.8063 4.0017 4.0463 4.2934 4.3080 4.7331 4.7696 4.9146 4.9154 5.1377 5.1619 5.3451 5.3596 5.7225 5.7685 7.9252 8.0641 8.1691 8.2145 8.2486 8.3206 9.1114 9.1120 9.2657 9.4615 9.4939 9.6708 9.7062 9.7685 9.9626 10.0992 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 ( 7719 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7380 -5.7339 -5.5657 -5.5198 -5.5094 -5.4843 -5.4483 -5.4480 -5.2903 -5.2870 -5.2745 -5.2696 -5.2497 -5.2406 -5.1502 -5.1487 -5.0753 -4.9778 -4.9335 -4.9244 -3.1617 -3.1610 -3.1248 -3.1187 -3.1083 -3.1064 -3.0939 -3.0897 -3.0810 -3.0765 -3.0710 -3.0629 -3.0369 -3.0184 -3.0177 -2.9871 -2.9723 -2.9680 0.8023 0.8053 0.8923 0.8967 1.6433 1.6464 2.7076 2.7116 3.2103 3.2306 3.3648 3.3662 3.8032 3.8149 3.8529 3.8553 4.0195 4.0464 4.5221 4.5292 4.9276 4.9347 4.9989 5.0171 5.2254 5.2257 5.4119 5.4421 5.7504 5.7552 8.0632 8.0725 8.2823 8.2834 8.4074 8.4249 8.9466 9.0245 9.1489 9.2573 9.5215 9.5677 9.7056 9.7935 9.8071 9.8692 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0717 -26.0717 -26.0716 -26.0716 -5.8335 -5.8262 -5.5617 -5.5349 -5.5217 -5.5019 -5.4641 -5.3804 -5.2989 -5.2903 -5.2887 -5.2859 -5.2441 -5.2358 -5.1291 -5.0810 -5.0512 -4.9635 -4.9488 -4.8553 -3.1654 -3.1635 -3.1439 -3.1419 -3.1128 -3.0987 -3.0920 -3.0790 -3.0708 -3.0596 -3.0554 -3.0480 -3.0377 -3.0162 -3.0030 -2.9831 -2.9663 -2.9648 0.9408 0.9440 1.0552 1.0605 1.6443 1.6489 2.8331 2.8381 3.2216 3.2337 3.3480 3.3722 3.7330 3.7493 3.9355 3.9429 4.0538 4.0569 4.2833 4.3077 4.5218 4.5306 4.8724 4.8906 4.9610 5.0001 5.4417 5.4710 5.4918 5.5339 8.0499 8.1415 8.2092 8.2902 8.5029 8.6392 8.8703 8.8804 9.2127 9.3636 9.4664 9.4676 9.6728 9.6734 10.1854 10.2568 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 ( 7750 PWs) bands (ev): -61.9315 -61.9315 -34.7879 -34.7879 -26.0716 -26.0716 -26.0716 -26.0716 -5.9497 -5.9468 -5.5565 -5.5517 -5.5378 -5.5012 -5.4701 -5.3953 -5.3043 -5.3013 -5.3009 -5.3004 -5.2317 -5.2288 -5.0738 -5.0042 -4.9854 -4.9392 -4.9203 -4.8463 -3.1705 -3.1680 -3.1620 -3.1598 -3.0943 -3.0906 -3.0898 -3.0682 -3.0636 -3.0494 -3.0353 -3.0341 -3.0274 -3.0032 -2.9937 -2.9801 -2.9638 -2.9593 1.1910 1.1917 1.3999 1.4028 1.6514 1.6551 3.0485 3.0879 3.2264 3.2548 3.4289 3.4733 3.6696 3.6801 3.9098 3.9558 4.0061 4.0240 4.0861 4.0963 4.1166 4.1168 4.3475 4.3566 4.4435 4.4832 5.2844 5.3085 5.3088 5.3640 8.3198 8.3573 8.3681 8.4497 8.6292 8.6808 8.8218 8.8949 9.0838 9.1162 9.4032 9.5811 9.5825 9.8357 10.1384 10.2808 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0717 -26.0717 -26.0716 -26.0716 -5.8335 -5.8262 -5.5617 -5.5349 -5.5217 -5.5019 -5.4641 -5.3804 -5.2989 -5.2903 -5.2887 -5.2859 -5.2441 -5.2358 -5.1291 -5.0810 -5.0512 -4.9635 -4.9488 -4.8553 -3.1654 -3.1635 -3.1439 -3.1419 -3.1128 -3.0987 -3.0920 -3.0790 -3.0708 -3.0596 -3.0554 -3.0480 -3.0377 -3.0162 -3.0030 -2.9831 -2.9663 -2.9648 0.9409 0.9440 1.0552 1.0605 1.6443 1.6489 2.8331 2.8381 3.2216 3.2337 3.3480 3.3722 3.7330 3.7493 3.9355 3.9429 4.0538 4.0569 4.2833 4.3077 4.5218 4.5306 4.8724 4.8906 4.9610 5.0001 5.4417 5.4710 5.4918 5.5339 8.0499 8.1415 8.2092 8.2902 8.5029 8.6392 8.8703 8.8804 9.2127 9.3636 9.4664 9.4676 9.6728 9.6734 10.1854 10.2568 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 ( 7719 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7380 -5.7339 -5.5657 -5.5198 -5.5094 -5.4843 -5.4483 -5.4480 -5.2903 -5.2870 -5.2745 -5.2696 -5.2497 -5.2406 -5.1502 -5.1487 -5.0753 -4.9778 -4.9335 -4.9244 -3.1617 -3.1610 -3.1248 -3.1187 -3.1083 -3.1064 -3.0939 -3.0897 -3.0810 -3.0765 -3.0710 -3.0629 -3.0369 -3.0184 -3.0177 -2.9871 -2.9723 -2.9680 0.8023 0.8053 0.8923 0.8967 1.6433 1.6464 2.7076 2.7116 3.2103 3.2306 3.3648 3.3662 3.8032 3.8149 3.8529 3.8553 4.0195 4.0464 4.5221 4.5292 4.9276 4.9347 4.9989 5.0171 5.2254 5.2257 5.4119 5.4421 5.7504 5.7552 8.0632 8.0725 8.2823 8.2834 8.4074 8.4249 8.9466 9.0245 9.1489 9.2573 9.5215 9.5677 9.7056 9.7935 9.8071 9.8692 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0717 -26.0717 -26.0716 -26.0716 -5.8335 -5.8262 -5.5617 -5.5349 -5.5217 -5.5019 -5.4641 -5.3804 -5.2989 -5.2903 -5.2887 -5.2859 -5.2441 -5.2358 -5.1291 -5.0810 -5.0512 -4.9635 -4.9488 -4.8553 -3.1654 -3.1635 -3.1439 -3.1419 -3.1128 -3.0987 -3.0920 -3.0790 -3.0708 -3.0596 -3.0554 -3.0480 -3.0377 -3.0162 -3.0030 -2.9831 -2.9663 -2.9648 0.9408 0.9440 1.0552 1.0605 1.6443 1.6489 2.8331 2.8381 3.2216 3.2337 3.3480 3.3722 3.7330 3.7493 3.9355 3.9429 4.0538 4.0569 4.2833 4.3077 4.5218 4.5306 4.8724 4.8906 4.9610 5.0001 5.4417 5.4710 5.4918 5.5339 8.0499 8.1415 8.2092 8.2902 8.5029 8.6392 8.8703 8.8804 9.2127 9.3636 9.4664 9.4676 9.6728 9.6734 10.1854 10.2568 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 ( 7704 PWs) bands (ev): -61.9314 -61.9314 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7327 -5.7327 -5.5423 -5.5296 -5.5296 -5.4817 -5.4817 -5.4591 -5.2914 -5.2853 -5.2786 -5.2786 -5.2376 -5.2376 -5.1154 -5.1154 -5.0502 -4.9965 -4.9965 -4.9169 -3.1381 -3.1367 -3.1342 -3.1342 -3.1059 -3.1059 -3.0892 -3.0805 -3.0805 -3.0687 -3.0687 -3.0640 -3.0332 -3.0215 -3.0215 -3.0073 -2.9775 -2.9775 0.9690 0.9690 1.1889 1.1945 1.1945 1.1965 2.8265 2.8265 3.2500 3.2500 3.2838 3.2853 3.7892 3.7892 3.8571 3.8617 3.8638 3.8638 4.5407 4.5407 4.9206 4.9206 4.9327 4.9544 5.3673 5.3673 5.4244 5.4406 5.5155 5.5155 8.2602 8.2602 8.2998 8.3129 8.6515 8.8795 8.8864 8.8864 9.2050 9.2050 9.4373 9.4373 9.8367 9.8743 10.0214 10.0214 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.8823 -5.8823 -5.5424 -5.5424 -5.5324 -5.5324 -5.3938 -5.3938 -5.2994 -5.2994 -5.2956 -5.2956 -5.2375 -5.2375 -5.1070 -5.1070 -4.9854 -4.9854 -4.8750 -4.8750 -3.1753 -3.1753 -3.1474 -3.1474 -3.1075 -3.1075 -3.0863 -3.0863 -3.0520 -3.0520 -3.0450 -3.0450 -3.0329 -3.0329 -2.9842 -2.9842 -2.9571 -2.9571 0.9429 0.9429 0.9784 0.9784 1.9972 1.9972 3.0258 3.0258 3.1237 3.1237 3.2428 3.2428 3.6420 3.6420 4.0899 4.0899 4.1122 4.1122 4.3135 4.3135 4.4972 4.4972 4.5665 4.5665 4.6794 4.6794 5.3806 5.3806 5.4378 5.4378 8.3601 8.3601 8.3938 8.3938 8.6332 8.6332 8.8704 8.8704 9.0039 9.0039 9.2853 9.2853 9.4143 9.4143 10.5219 10.5219 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 ( 7719 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7380 -5.7339 -5.5657 -5.5198 -5.5094 -5.4843 -5.4483 -5.4480 -5.2903 -5.2870 -5.2745 -5.2696 -5.2497 -5.2406 -5.1502 -5.1487 -5.0753 -4.9778 -4.9335 -4.9244 -3.1617 -3.1610 -3.1248 -3.1187 -3.1083 -3.1064 -3.0939 -3.0897 -3.0810 -3.0765 -3.0710 -3.0629 -3.0369 -3.0184 -3.0177 -2.9871 -2.9723 -2.9680 0.8023 0.8053 0.8923 0.8967 1.6433 1.6464 2.7076 2.7116 3.2103 3.2306 3.3648 3.3662 3.8032 3.8149 3.8529 3.8553 4.0195 4.0464 4.5221 4.5292 4.9276 4.9347 4.9989 5.0171 5.2254 5.2257 5.4119 5.4421 5.7504 5.7552 8.0632 8.0725 8.2823 8.2834 8.4074 8.4249 8.9466 9.0245 9.1489 9.2573 9.5215 9.5677 9.7056 9.7935 9.8071 9.8692 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 ( 7704 PWs) bands (ev): -61.9314 -61.9314 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7327 -5.7327 -5.5423 -5.5296 -5.5296 -5.4817 -5.4817 -5.4591 -5.2914 -5.2853 -5.2786 -5.2786 -5.2376 -5.2376 -5.1154 -5.1154 -5.0502 -4.9965 -4.9965 -4.9169 -3.1381 -3.1367 -3.1342 -3.1342 -3.1059 -3.1059 -3.0892 -3.0805 -3.0805 -3.0687 -3.0687 -3.0640 -3.0332 -3.0215 -3.0215 -3.0073 -2.9775 -2.9775 0.9690 0.9690 1.1889 1.1945 1.1945 1.1965 2.8265 2.8265 3.2500 3.2500 3.2838 3.2853 3.7892 3.7892 3.8571 3.8617 3.8638 3.8638 4.5407 4.5407 4.9206 4.9206 4.9327 4.9544 5.3673 5.3673 5.4244 5.4406 5.5155 5.5155 8.2602 8.2602 8.2998 8.3129 8.6515 8.8795 8.8864 8.8864 9.2050 9.2050 9.4373 9.4373 9.8367 9.8743 10.0214 10.0214 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 ( 7716 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7576 -5.7479 -5.5562 -5.5235 -5.5011 -5.4805 -5.4282 -5.3860 -5.2943 -5.2848 -5.2823 -5.2632 -5.2538 -5.2438 -5.1834 -5.1339 -5.0990 -4.9772 -4.9343 -4.9027 -3.1796 -3.1789 -3.1309 -3.1249 -3.1206 -3.1174 -3.0924 -3.0878 -3.0754 -3.0717 -3.0673 -3.0537 -3.0433 -3.0269 -3.0001 -2.9788 -2.9664 -2.9590 0.6343 0.6378 0.6543 0.6578 2.0850 2.0858 2.7201 2.7334 3.1528 3.1882 3.3883 3.4185 3.4969 3.5544 4.0535 4.1123 4.2020 4.2170 4.6411 4.6616 4.7945 4.8405 5.0062 5.0494 5.2172 5.2425 5.5006 5.5323 5.6756 5.7108 7.9346 8.0582 8.2672 8.3165 8.3996 8.4307 8.7430 8.8792 9.0563 9.2646 9.3725 9.4190 9.5588 9.6043 9.7183 9.8590 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0717 -26.0717 -26.0716 -26.0716 -5.8335 -5.8262 -5.5617 -5.5349 -5.5217 -5.5019 -5.4641 -5.3804 -5.2989 -5.2903 -5.2887 -5.2859 -5.2441 -5.2358 -5.1291 -5.0810 -5.0512 -4.9635 -4.9488 -4.8553 -3.1654 -3.1635 -3.1439 -3.1419 -3.1128 -3.0987 -3.0920 -3.0790 -3.0708 -3.0596 -3.0554 -3.0480 -3.0377 -3.0162 -3.0030 -2.9831 -2.9663 -2.9648 0.9409 0.9440 1.0552 1.0605 1.6443 1.6489 2.8331 2.8381 3.2216 3.2337 3.3480 3.3722 3.7330 3.7493 3.9355 3.9429 4.0538 4.0569 4.2833 4.3077 4.5218 4.5306 4.8724 4.8906 4.9610 5.0001 5.4417 5.4710 5.4918 5.5339 8.0499 8.1415 8.2092 8.2902 8.5029 8.6392 8.8703 8.8804 9.2127 9.3636 9.4664 9.4676 9.6728 9.6734 10.1854 10.2568 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 ( 7716 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7576 -5.7479 -5.5562 -5.5235 -5.5011 -5.4805 -5.4282 -5.3860 -5.2943 -5.2848 -5.2824 -5.2632 -5.2538 -5.2438 -5.1834 -5.1339 -5.0990 -4.9772 -4.9343 -4.9027 -3.1796 -3.1789 -3.1309 -3.1249 -3.1206 -3.1174 -3.0924 -3.0878 -3.0754 -3.0717 -3.0673 -3.0537 -3.0433 -3.0269 -3.0001 -2.9788 -2.9664 -2.9590 0.6343 0.6378 0.6543 0.6578 2.0850 2.0858 2.7201 2.7334 3.1528 3.1882 3.3883 3.4185 3.4969 3.5544 4.0535 4.1123 4.2020 4.2170 4.6411 4.6616 4.7945 4.8405 5.0062 5.0494 5.2172 5.2425 5.5006 5.5323 5.6756 5.7108 7.9346 8.0582 8.2672 8.3165 8.3996 8.4307 8.7430 8.8792 9.0563 9.2646 9.3725 9.4190 9.5588 9.6043 9.7183 9.8590 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 ( 7710 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7038 -5.7038 -5.5414 -5.4893 -5.4893 -5.4491 -5.4491 -5.4228 -5.2825 -5.2768 -5.2768 -5.2658 -5.2447 -5.2447 -5.1600 -5.1515 -5.1515 -4.9794 -4.9566 -4.9566 -3.1857 -3.1857 -3.1231 -3.1231 -3.1195 -3.1094 -3.1094 -3.1012 -3.0791 -3.0779 -3.0609 -3.0609 -3.0457 -3.0150 -3.0150 -2.9774 -2.9656 -2.9656 0.4875 0.4900 0.4900 0.4935 2.1641 2.1641 2.8384 2.8384 3.1432 3.1634 3.1909 3.1909 3.5908 3.5908 4.1941 4.1941 4.3193 4.3416 4.7528 4.7528 5.0305 5.0506 5.0506 5.0961 5.3906 5.3906 5.6500 5.6500 5.6813 5.6959 7.9351 7.9351 8.2891 8.4108 8.4361 8.4361 8.6889 8.6889 8.8353 8.8577 9.5436 9.5436 9.5598 9.5598 9.5858 9.6508 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 ( 7750 PWs) bands (ev): -61.9315 -61.9315 -34.7879 -34.7879 -26.0716 -26.0716 -26.0716 -26.0716 -5.9497 -5.9468 -5.5565 -5.5517 -5.5378 -5.5012 -5.4701 -5.3953 -5.3043 -5.3013 -5.3009 -5.3004 -5.2317 -5.2288 -5.0738 -5.0042 -4.9854 -4.9392 -4.9203 -4.8463 -3.1705 -3.1680 -3.1620 -3.1598 -3.0943 -3.0906 -3.0898 -3.0682 -3.0636 -3.0494 -3.0353 -3.0341 -3.0274 -3.0032 -2.9937 -2.9801 -2.9638 -2.9593 1.1910 1.1917 1.3999 1.4028 1.6514 1.6551 3.0485 3.0879 3.2264 3.2548 3.4289 3.4733 3.6696 3.6801 3.9098 3.9558 4.0061 4.0240 4.0861 4.0963 4.1166 4.1168 4.3475 4.3566 4.4435 4.4832 5.2844 5.3085 5.3088 5.3640 8.3198 8.3573 8.3681 8.4497 8.6292 8.6808 8.8218 8.8949 9.0838 9.1162 9.4032 9.5811 9.5825 9.8357 10.1384 10.2808 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.8823 -5.8823 -5.5424 -5.5424 -5.5324 -5.5324 -5.3938 -5.3938 -5.2994 -5.2994 -5.2956 -5.2956 -5.2375 -5.2375 -5.1070 -5.1070 -4.9854 -4.9854 -4.8750 -4.8750 -3.1753 -3.1753 -3.1474 -3.1474 -3.1075 -3.1075 -3.0863 -3.0863 -3.0520 -3.0520 -3.0450 -3.0450 -3.0329 -3.0329 -2.9842 -2.9842 -2.9571 -2.9571 0.9429 0.9429 0.9784 0.9784 1.9972 1.9972 3.0258 3.0258 3.1237 3.1237 3.2428 3.2428 3.6420 3.6420 4.0899 4.0899 4.1122 4.1122 4.3135 4.3135 4.4972 4.4972 4.5665 4.5665 4.6794 4.6794 5.3806 5.3806 5.4378 5.4378 8.3601 8.3601 8.3938 8.3938 8.6332 8.6332 8.8704 8.8704 9.0039 9.0039 9.2853 9.2853 9.4143 9.4143 10.5219 10.5219 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 ( 7716 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7576 -5.7479 -5.5562 -5.5235 -5.5011 -5.4805 -5.4282 -5.3860 -5.2943 -5.2848 -5.2824 -5.2632 -5.2538 -5.2438 -5.1834 -5.1339 -5.0990 -4.9772 -4.9343 -4.9027 -3.1796 -3.1789 -3.1309 -3.1249 -3.1206 -3.1174 -3.0924 -3.0878 -3.0754 -3.0717 -3.0673 -3.0537 -3.0433 -3.0269 -3.0001 -2.9788 -2.9664 -2.9590 0.6343 0.6378 0.6543 0.6578 2.0850 2.0858 2.7201 2.7334 3.1528 3.1882 3.3883 3.4185 3.4969 3.5544 4.0535 4.1123 4.2020 4.2170 4.6411 4.6616 4.7945 4.8405 5.0062 5.0494 5.2172 5.2425 5.5006 5.5323 5.6756 5.7108 7.9346 8.0582 8.2672 8.3165 8.3996 8.4307 8.7430 8.8792 9.0563 9.2646 9.3725 9.4190 9.5588 9.6043 9.7183 9.8590 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 ( 7712 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7993 -5.7849 -5.5755 -5.5209 -5.5067 -5.5036 -5.4795 -5.3844 -5.2977 -5.2899 -5.2838 -5.2628 -5.2474 -5.2313 -5.1920 -5.1167 -5.0280 -4.9695 -4.9395 -4.8729 -3.1664 -3.1643 -3.1337 -3.1318 -3.1124 -3.1009 -3.0895 -3.0807 -3.0763 -3.0734 -3.0697 -3.0611 -3.0294 -3.0078 -2.9979 -2.9924 -2.9702 -2.9645 0.8673 0.8674 1.0759 1.0769 1.5688 1.5709 2.6967 2.7024 3.1907 3.2175 3.6250 3.6763 3.7244 3.7265 3.7745 3.8063 4.0017 4.0463 4.2934 4.3080 4.7331 4.7696 4.9146 4.9154 5.1377 5.1619 5.3451 5.3596 5.7225 5.7685 7.9252 8.0641 8.1691 8.2145 8.2486 8.3206 9.1114 9.1120 9.2657 9.4615 9.4939 9.6708 9.7062 9.7685 9.9626 10.0992 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 ( 7719 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7380 -5.7339 -5.5657 -5.5198 -5.5094 -5.4843 -5.4483 -5.4480 -5.2903 -5.2870 -5.2745 -5.2696 -5.2497 -5.2406 -5.1502 -5.1487 -5.0753 -4.9778 -4.9335 -4.9244 -3.1617 -3.1610 -3.1248 -3.1187 -3.1083 -3.1064 -3.0939 -3.0897 -3.0810 -3.0765 -3.0710 -3.0629 -3.0369 -3.0184 -3.0177 -2.9871 -2.9723 -2.9680 0.8023 0.8053 0.8923 0.8967 1.6433 1.6464 2.7076 2.7116 3.2103 3.2306 3.3648 3.3662 3.8032 3.8149 3.8529 3.8553 4.0195 4.0464 4.5221 4.5292 4.9276 4.9347 4.9989 5.0171 5.2254 5.2257 5.4119 5.4421 5.7504 5.7552 8.0632 8.0725 8.2823 8.2834 8.4074 8.4249 8.9466 9.0245 9.1489 9.2573 9.5215 9.5677 9.7056 9.7935 9.8071 9.8692 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0717 -26.0717 -26.0716 -26.0716 -5.8335 -5.8262 -5.5617 -5.5349 -5.5217 -5.5019 -5.4641 -5.3804 -5.2989 -5.2903 -5.2887 -5.2859 -5.2441 -5.2358 -5.1291 -5.0810 -5.0512 -4.9635 -4.9488 -4.8553 -3.1654 -3.1635 -3.1439 -3.1419 -3.1128 -3.0987 -3.0920 -3.0790 -3.0708 -3.0596 -3.0554 -3.0480 -3.0377 -3.0162 -3.0030 -2.9831 -2.9663 -2.9648 0.9408 0.9440 1.0552 1.0605 1.6443 1.6489 2.8331 2.8381 3.2216 3.2337 3.3480 3.3722 3.7330 3.7493 3.9355 3.9429 4.0538 4.0569 4.2833 4.3077 4.5218 4.5306 4.8724 4.8906 4.9610 5.0001 5.4417 5.4710 5.4918 5.5339 8.0499 8.1415 8.2092 8.2902 8.5029 8.6392 8.8703 8.8804 9.2127 9.3636 9.4664 9.4676 9.6728 9.6734 10.1854 10.2568 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 ( 7719 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7380 -5.7339 -5.5657 -5.5198 -5.5094 -5.4843 -5.4483 -5.4480 -5.2903 -5.2870 -5.2745 -5.2696 -5.2497 -5.2406 -5.1502 -5.1487 -5.0753 -4.9778 -4.9335 -4.9244 -3.1617 -3.1610 -3.1248 -3.1187 -3.1083 -3.1064 -3.0939 -3.0897 -3.0810 -3.0765 -3.0710 -3.0629 -3.0369 -3.0184 -3.0177 -2.9871 -2.9723 -2.9680 0.8023 0.8053 0.8923 0.8967 1.6433 1.6464 2.7076 2.7116 3.2103 3.2306 3.3648 3.3662 3.8032 3.8149 3.8529 3.8553 4.0195 4.0464 4.5221 4.5292 4.9276 4.9347 4.9989 5.0171 5.2254 5.2257 5.4119 5.4421 5.7504 5.7552 8.0632 8.0725 8.2823 8.2834 8.4074 8.4249 8.9466 9.0245 9.1489 9.2573 9.5215 9.5677 9.7056 9.7935 9.8071 9.8692 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 ( 7704 PWs) bands (ev): -61.9314 -61.9314 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7327 -5.7327 -5.5423 -5.5296 -5.5296 -5.4817 -5.4817 -5.4591 -5.2914 -5.2853 -5.2786 -5.2786 -5.2376 -5.2376 -5.1154 -5.1154 -5.0502 -4.9965 -4.9965 -4.9169 -3.1381 -3.1367 -3.1342 -3.1342 -3.1059 -3.1059 -3.0892 -3.0805 -3.0805 -3.0687 -3.0687 -3.0640 -3.0332 -3.0215 -3.0215 -3.0073 -2.9775 -2.9775 0.9690 0.9690 1.1889 1.1945 1.1945 1.1965 2.8265 2.8265 3.2500 3.2500 3.2838 3.2853 3.7892 3.7892 3.8571 3.8617 3.8638 3.8638 4.5407 4.5407 4.9206 4.9206 4.9327 4.9544 5.3673 5.3673 5.4244 5.4406 5.5155 5.5155 8.2602 8.2602 8.2998 8.3129 8.6515 8.8795 8.8864 8.8864 9.2050 9.2050 9.4373 9.4373 9.8367 9.8743 10.0215 10.0215 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 ( 7716 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7576 -5.7479 -5.5562 -5.5235 -5.5011 -5.4805 -5.4282 -5.3860 -5.2943 -5.2848 -5.2823 -5.2632 -5.2538 -5.2438 -5.1834 -5.1339 -5.0990 -4.9772 -4.9343 -4.9027 -3.1796 -3.1789 -3.1309 -3.1249 -3.1206 -3.1174 -3.0924 -3.0878 -3.0754 -3.0717 -3.0673 -3.0537 -3.0433 -3.0269 -3.0001 -2.9788 -2.9664 -2.9590 0.6343 0.6378 0.6543 0.6578 2.0850 2.0858 2.7201 2.7334 3.1528 3.1882 3.3883 3.4185 3.4969 3.5544 4.0535 4.1123 4.2020 4.2170 4.6411 4.6616 4.7945 4.8405 5.0062 5.0494 5.2172 5.2425 5.5006 5.5323 5.6756 5.7108 7.9346 8.0582 8.2672 8.3165 8.3996 8.4307 8.7430 8.8792 9.0563 9.2646 9.3725 9.4190 9.5588 9.6043 9.7183 9.8590 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 ( 7719 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7380 -5.7339 -5.5657 -5.5198 -5.5094 -5.4843 -5.4483 -5.4480 -5.2903 -5.2870 -5.2745 -5.2696 -5.2497 -5.2406 -5.1502 -5.1487 -5.0753 -4.9778 -4.9335 -4.9244 -3.1617 -3.1610 -3.1248 -3.1187 -3.1083 -3.1064 -3.0939 -3.0897 -3.0810 -3.0765 -3.0710 -3.0629 -3.0369 -3.0184 -3.0177 -2.9871 -2.9723 -2.9680 0.8023 0.8053 0.8923 0.8967 1.6433 1.6464 2.7076 2.7116 3.2103 3.2306 3.3648 3.3662 3.8032 3.8149 3.8529 3.8553 4.0195 4.0464 4.5221 4.5292 4.9276 4.9347 4.9989 5.0171 5.2254 5.2257 5.4119 5.4421 5.7504 5.7552 8.0632 8.0725 8.2823 8.2834 8.4074 8.4249 8.9466 9.0245 9.1489 9.2573 9.5215 9.5677 9.7056 9.7935 9.8071 9.8692 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 ( 7710 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7038 -5.7038 -5.5414 -5.4893 -5.4893 -5.4491 -5.4491 -5.4228 -5.2825 -5.2768 -5.2768 -5.2658 -5.2447 -5.2447 -5.1600 -5.1515 -5.1515 -4.9794 -4.9566 -4.9566 -3.1857 -3.1857 -3.1231 -3.1231 -3.1195 -3.1094 -3.1094 -3.1012 -3.0791 -3.0779 -3.0609 -3.0609 -3.0457 -3.0150 -3.0150 -2.9774 -2.9656 -2.9656 0.4875 0.4900 0.4900 0.4935 2.1641 2.1641 2.8384 2.8384 3.1432 3.1634 3.1909 3.1909 3.5908 3.5908 4.1941 4.1941 4.3193 4.3416 4.7528 4.7528 5.0305 5.0506 5.0506 5.0961 5.3906 5.3906 5.6500 5.6500 5.6813 5.6959 7.9351 7.9351 8.2891 8.4108 8.4361 8.4361 8.6889 8.6889 8.8353 8.8577 9.5436 9.5436 9.5598 9.5598 9.5858 9.6508 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 ( 7720 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.6844 -5.6844 -5.4984 -5.4984 -5.4768 -5.4768 -5.4138 -5.4138 -5.2858 -5.2858 -5.2776 -5.2776 -5.2093 -5.2093 -5.1725 -5.1725 -5.0703 -5.0703 -4.9856 -4.9856 -3.1987 -3.1987 -3.1272 -3.1272 -3.1184 -3.1184 -3.1094 -3.1094 -3.0722 -3.0722 -3.0683 -3.0683 -3.0262 -3.0262 -2.9934 -2.9934 -2.9665 -2.9665 0.3261 0.3261 0.3358 0.3358 2.2382 2.2382 3.1096 3.1096 3.1608 3.1608 3.2548 3.2548 3.3575 3.3575 4.3228 4.3228 4.4969 4.4969 4.6399 4.6399 5.3243 5.3243 5.3264 5.3264 5.3764 5.3764 5.6138 5.6138 5.6718 5.6718 7.7981 7.7981 8.3179 8.3179 8.3835 8.3835 8.6210 8.6210 8.8341 8.8341 9.4485 9.4485 9.4845 9.4845 9.5353 9.5353 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 ( 7712 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7993 -5.7849 -5.5755 -5.5209 -5.5067 -5.5036 -5.4795 -5.3844 -5.2977 -5.2899 -5.2838 -5.2628 -5.2474 -5.2313 -5.1920 -5.1167 -5.0280 -4.9695 -4.9395 -4.8729 -3.1664 -3.1643 -3.1337 -3.1318 -3.1124 -3.1009 -3.0895 -3.0807 -3.0763 -3.0734 -3.0697 -3.0611 -3.0294 -3.0078 -2.9979 -2.9924 -2.9702 -2.9645 0.8673 0.8674 1.0759 1.0769 1.5688 1.5709 2.6967 2.7024 3.1907 3.2175 3.6250 3.6763 3.7244 3.7265 3.7745 3.8063 4.0017 4.0463 4.2934 4.3080 4.7331 4.7696 4.9146 4.9154 5.1377 5.1619 5.3451 5.3596 5.7225 5.7685 7.9252 8.0641 8.1691 8.2145 8.2486 8.3206 9.1114 9.1120 9.2657 9.4615 9.4939 9.6708 9.7062 9.7685 9.9626 10.0992 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 ( 7716 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7576 -5.7479 -5.5562 -5.5235 -5.5011 -5.4805 -5.4282 -5.3860 -5.2943 -5.2848 -5.2824 -5.2632 -5.2538 -5.2438 -5.1834 -5.1339 -5.0990 -4.9772 -4.9343 -4.9027 -3.1796 -3.1789 -3.1309 -3.1249 -3.1206 -3.1174 -3.0924 -3.0878 -3.0754 -3.0717 -3.0673 -3.0537 -3.0433 -3.0269 -3.0001 -2.9788 -2.9664 -2.9590 0.6343 0.6378 0.6543 0.6578 2.0850 2.0858 2.7201 2.7334 3.1528 3.1882 3.3883 3.4185 3.4969 3.5544 4.0535 4.1123 4.2020 4.2170 4.6411 4.6616 4.7945 4.8405 5.0062 5.0494 5.2172 5.2425 5.5006 5.5323 5.6756 5.7108 7.9346 8.0582 8.2672 8.3165 8.3996 8.4307 8.7430 8.8792 9.0563 9.2646 9.3725 9.4190 9.5588 9.6043 9.7183 9.8590 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 ( 7720 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.6844 -5.6844 -5.4984 -5.4984 -5.4768 -5.4768 -5.4138 -5.4138 -5.2858 -5.2858 -5.2776 -5.2776 -5.2093 -5.2093 -5.1725 -5.1725 -5.0703 -5.0703 -4.9856 -4.9856 -3.1987 -3.1987 -3.1272 -3.1272 -3.1184 -3.1184 -3.1094 -3.1094 -3.0722 -3.0722 -3.0683 -3.0683 -3.0262 -3.0262 -2.9934 -2.9934 -2.9665 -2.9665 0.3261 0.3261 0.3358 0.3358 2.2382 2.2382 3.1096 3.1096 3.1608 3.1608 3.2548 3.2548 3.3575 3.3575 4.3228 4.3228 4.4969 4.4969 4.6399 4.6399 5.3243 5.3243 5.3264 5.3264 5.3764 5.3764 5.6138 5.6138 5.6718 5.6718 7.7981 7.7981 8.3179 8.3179 8.3835 8.3835 8.6210 8.6210 8.8341 8.8341 9.4485 9.4485 9.4845 9.4845 9.5353 9.5353 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 ( 7739 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0717 -26.0717 -26.0716 -26.0716 -5.8335 -5.8262 -5.5617 -5.5349 -5.5217 -5.5019 -5.4641 -5.3804 -5.2989 -5.2903 -5.2887 -5.2859 -5.2441 -5.2358 -5.1291 -5.0810 -5.0512 -4.9635 -4.9488 -4.8553 -3.1654 -3.1635 -3.1439 -3.1419 -3.1128 -3.0987 -3.0920 -3.0790 -3.0708 -3.0596 -3.0554 -3.0480 -3.0377 -3.0162 -3.0030 -2.9831 -2.9663 -2.9648 0.9409 0.9440 1.0552 1.0605 1.6443 1.6489 2.8331 2.8381 3.2216 3.2337 3.3480 3.3722 3.7330 3.7493 3.9355 3.9429 4.0538 4.0569 4.2833 4.3077 4.5219 4.5306 4.8724 4.8906 4.9610 5.0001 5.4417 5.4710 5.4918 5.5339 8.0499 8.1415 8.2092 8.2902 8.5029 8.6392 8.8703 8.8804 9.2127 9.3636 9.4664 9.4676 9.6728 9.6734 10.1854 10.2568 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 ( 7716 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7576 -5.7479 -5.5562 -5.5235 -5.5011 -5.4805 -5.4282 -5.3860 -5.2943 -5.2848 -5.2824 -5.2632 -5.2538 -5.2438 -5.1834 -5.1339 -5.0990 -4.9772 -4.9343 -4.9027 -3.1796 -3.1789 -3.1309 -3.1249 -3.1206 -3.1174 -3.0924 -3.0878 -3.0754 -3.0717 -3.0673 -3.0537 -3.0433 -3.0269 -3.0001 -2.9788 -2.9664 -2.9590 0.6343 0.6378 0.6543 0.6578 2.0850 2.0858 2.7201 2.7334 3.1528 3.1882 3.3883 3.4185 3.4969 3.5544 4.0535 4.1123 4.2020 4.2170 4.6411 4.6616 4.7945 4.8405 5.0062 5.0494 5.2172 5.2425 5.5006 5.5323 5.6756 5.7108 7.9346 8.0582 8.2672 8.3165 8.3996 8.4307 8.7430 8.8792 9.0563 9.2646 9.3725 9.4190 9.5588 9.6043 9.7183 9.8590 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 ( 7710 PWs) bands (ev): -61.9315 -61.9315 -34.7878 -34.7878 -26.0716 -26.0716 -26.0716 -26.0716 -5.7038 -5.7038 -5.5414 -5.4893 -5.4893 -5.4491 -5.4491 -5.4228 -5.2825 -5.2768 -5.2768 -5.2658 -5.2447 -5.2447 -5.1600 -5.1515 -5.1515 -4.9794 -4.9566 -4.9566 -3.1857 -3.1857 -3.1231 -3.1231 -3.1195 -3.1094 -3.1094 -3.1012 -3.0791 -3.0779 -3.0609 -3.0609 -3.0457 -3.0150 -3.0150 -2.9774 -2.9656 -2.9656 0.4875 0.4900 0.4900 0.4935 2.1641 2.1641 2.8384 2.8384 3.1432 3.1634 3.1909 3.1909 3.5908 3.5908 4.1941 4.1941 4.3193 4.3416 4.7528 4.7528 5.0305 5.0506 5.0506 5.0961 5.3906 5.3906 5.6500 5.6500 5.6813 5.6959 7.9351 7.9351 8.2891 8.4108 8.4361 8.4361 8.6889 8.6889 8.8353 8.8577 9.5436 9.5436 9.5598 9.5598 9.5858 9.6508 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 7.1503 ev ! total energy = -574.11401508 Ry Harris-Foulkes estimate = -574.11401508 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -156.84579074 Ry hartree contribution = 118.44254701 Ry xc contribution = -157.30922983 Ry ewald contribution = -378.40154152 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file TaTl3S4.save init_run : 14.60s CPU 33.19s WALL ( 1 calls) electrons : 779.45s CPU 794.68s WALL ( 1 calls) Called by init_run: wfcinit : 11.32s CPU 12.33s WALL ( 1 calls) potinit : 0.63s CPU 2.65s WALL ( 1 calls) Called by electrons: c_bands : 651.56s CPU 662.94s WALL ( 23 calls) sum_band : 111.90s CPU 113.35s WALL ( 23 calls) v_of_rho : 0.79s CPU 2.13s WALL ( 23 calls) v_h : 0.04s CPU 0.15s WALL ( 23 calls) v_xc : 0.75s CPU 1.41s WALL ( 23 calls) newd : 14.98s CPU 15.45s WALL ( 23 calls) mix_rho : 0.56s CPU 1.88s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.23s CPU 1.61s WALL ( 1833 calls) cegterg : 621.72s CPU 632.61s WALL ( 897 calls) Called by sum_band: sum_band:bec : 12.51s CPU 12.96s WALL ( 897 calls) addusdens : 5.52s CPU 5.60s WALL ( 23 calls) Called by *egterg: h_psi : 375.80s CPU 379.66s WALL ( 3015 calls) s_psi : 48.57s CPU 48.81s WALL ( 3015 calls) g_psi : 0.48s CPU 0.50s WALL ( 2079 calls) cdiaghg : 111.38s CPU 111.81s WALL ( 2937 calls) cegterg:over : 38.80s CPU 38.51s WALL ( 2079 calls) cegterg:upda : 9.77s CPU 10.25s WALL ( 2079 calls) cegterg:last : 6.65s CPU 6.83s WALL ( 897 calls) Called by h_psi: h_psi:vloc : 286.67s CPU 288.66s WALL ( 3015 calls) h_psi:vnl : 88.52s CPU 90.16s WALL ( 3015 calls) add_vuspsi : 36.54s CPU 38.39s WALL ( 3015 calls) General routines calbec : 74.40s CPU 73.83s WALL ( 3912 calls) fft : 0.90s CPU 2.42s WALL ( 707 calls) ffts : 0.14s CPU 0.17s WALL ( 184 calls) fftw : 332.63s CPU 332.36s WALL ( 909580 calls) interpolate : 0.35s CPU 0.41s WALL ( 184 calls) Parallel routines fft_scatter : 208.79s CPU 195.91s WALL ( 910471 calls) PWSCF : 13m29.49s CPU 14m43.78s WALL This run was terminated on: 7:47: 6 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=