Program PWSCF v.5.1.1 starts on 3Nov2015 at 0:54:27 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 162 47 14 9035 1452 235 Max 163 48 15 9038 1474 237 Sum 7777 2301 689 433763 70249 11297 bravais-lattice index = 14 lattice parameter (alat) = 12.6669 a.u. unit-cell volume = 1564.5498 (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)= 12.666903 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 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. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 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: 433763 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 70249 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 376, 92) NL pseudopotentials 0.47 Mb ( 188, 164) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.07 Mb ( 9036) G-vector shells 0.01 Mb ( 1311) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 376, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.46 Mb ( 164, 2, 92) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 75.99284, renormalised to 76.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 53.1 secs per-process dynamical memory: 90.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.14E-04, avg # of iterations = 2.4 total cpu time spent up to now is 137.7 secs total energy = -570.79668693 Ry Harris-Foulkes estimate = -571.01700795 Ry estimated scf accuracy < 0.50203786 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 2.1 total cpu time spent up to now is 186.8 secs total energy = -570.77790275 Ry Harris-Foulkes estimate = -571.02351634 Ry estimated scf accuracy < 1.40389447 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 233.8 secs total energy = -570.88324859 Ry Harris-Foulkes estimate = -570.90377549 Ry estimated scf accuracy < 0.10275395 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 281.9 secs total energy = -570.89082484 Ry Harris-Foulkes estimate = -570.89711780 Ry estimated scf accuracy < 0.26270172 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 329.9 secs total energy = -570.89340366 Ry Harris-Foulkes estimate = -570.89494897 Ry estimated scf accuracy < 0.02077911 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 3.6 total cpu time spent up to now is 380.2 secs total energy = -570.89557881 Ry Harris-Foulkes estimate = -570.89622699 Ry estimated scf accuracy < 0.03416046 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 426.5 secs total energy = -570.89417081 Ry Harris-Foulkes estimate = -570.89601480 Ry estimated scf accuracy < 0.02094520 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 470.2 secs total energy = -570.89490152 Ry Harris-Foulkes estimate = -570.89495837 Ry estimated scf accuracy < 0.00037506 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 5.8 total cpu time spent up to now is 538.3 secs total energy = -570.89475329 Ry Harris-Foulkes estimate = -570.89516968 Ry estimated scf accuracy < 0.02077303 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 3.0 total cpu time spent up to now is 593.6 secs total energy = -570.89494801 Ry Harris-Foulkes estimate = -570.89497519 Ry estimated scf accuracy < 0.00009435 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.5 total cpu time spent up to now is 637.4 secs total energy = -570.89495657 Ry Harris-Foulkes estimate = -570.89495795 Ry estimated scf accuracy < 0.00000844 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 699.3 secs total energy = -570.89495648 Ry Harris-Foulkes estimate = -570.89495983 Ry estimated scf accuracy < 0.00010827 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 747.1 secs total energy = -570.89495814 Ry Harris-Foulkes estimate = -570.89495828 Ry estimated scf accuracy < 0.00000701 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 787.9 secs total energy = -570.89495815 Ry Harris-Foulkes estimate = -570.89495841 Ry estimated scf accuracy < 0.00000802 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 829.3 secs total energy = -570.89495771 Ry Harris-Foulkes estimate = -570.89495903 Ry estimated scf accuracy < 0.00006406 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 870.4 secs total energy = -570.89495827 Ry Harris-Foulkes estimate = -570.89495854 Ry estimated scf accuracy < 0.00001165 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 911.8 secs total energy = -570.89495842 Ry Harris-Foulkes estimate = -570.89495844 Ry estimated scf accuracy < 0.00000168 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 1.8 total cpu time spent up to now is 950.9 secs total energy = -570.89495844 Ry Harris-Foulkes estimate = -570.89495844 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1000.6 secs total energy = -570.89495844 Ry Harris-Foulkes estimate = -570.89495845 Ry estimated scf accuracy < 0.00000024 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1042.3 secs total energy = -570.89495845 Ry Harris-Foulkes estimate = -570.89495845 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 1.2 total cpu time spent up to now is 1080.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8781 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.3707 -6.3707 -5.8714 -5.8714 -5.8266 -5.8266 -5.8266 -5.8266 -5.5537 -5.5537 -5.5537 -5.5537 -5.4841 -5.4841 -5.2552 -5.2552 -5.2552 -5.2552 -5.2132 -5.2132 -3.4164 -3.4164 -3.4164 -3.4164 -3.3426 -3.3426 -3.3102 -3.3102 -3.3102 -3.3102 -3.2811 -3.2811 -3.2578 -3.2578 -3.2578 -3.2578 -3.2135 -3.2135 1.2724 1.2724 1.4828 1.4828 1.4828 1.4828 3.2449 3.2449 3.2449 3.2449 3.2918 3.2918 3.6076 3.6076 3.6076 3.6076 3.6129 3.6129 3.8961 3.8961 4.2586 4.2586 4.4854 4.4854 4.4854 4.4854 5.2990 5.2990 5.2990 5.2990 7.6020 7.6020 7.6998 7.6998 7.6998 7.6998 7.8123 7.8123 7.8123 7.8123 9.9000 9.9000 9.9000 9.9000 10.4907 10.4907 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 ( 8777 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.2977 -6.2951 -5.8937 -5.8649 -5.8631 -5.8380 -5.8167 -5.7415 -5.5520 -5.5498 -5.5491 -5.5484 -5.4888 -5.4859 -5.3924 -5.3126 -5.2691 -5.2412 -5.2366 -5.1678 -3.4151 -3.4126 -3.4073 -3.4051 -3.3521 -3.3430 -3.3428 -3.3252 -3.3214 -3.3073 -3.2914 -3.2901 -3.2844 -3.2601 -3.2496 -3.2364 -3.2193 -3.2139 1.0128 1.0135 1.1679 1.1795 1.3933 1.4090 3.1152 3.1228 3.1651 3.1767 3.4377 3.4671 3.7861 3.8069 3.9108 3.9606 4.0451 4.0681 4.2313 4.2679 4.3164 4.3691 4.4519 4.5045 4.6283 4.6461 5.3161 5.3506 5.3593 5.3971 7.3452 7.3539 7.5347 7.5363 7.7542 7.7939 7.8646 7.8828 8.0632 8.0841 9.2792 9.4234 9.6223 9.8232 10.0816 10.2388 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 ( 8801 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1400 -6.1234 -5.9451 -5.8824 -5.8448 -5.8405 -5.8110 -5.7383 -5.5462 -5.5403 -5.5346 -5.5183 -5.5060 -5.4892 -5.4752 -5.3965 -5.3311 -5.2826 -5.2475 -5.1900 -3.4111 -3.4089 -3.3827 -3.3790 -3.3678 -3.3558 -3.3452 -3.3377 -3.3316 -3.3270 -3.3214 -3.3162 -3.2860 -3.2627 -3.2560 -3.2504 -3.2238 -3.2175 0.6816 0.6829 0.8530 0.8565 1.2752 1.2827 2.9396 2.9447 3.2599 3.2712 3.7082 3.7588 3.8065 3.8684 4.0266 4.0813 4.2227 4.2919 4.4585 4.4704 4.7556 4.7751 4.9553 5.0135 5.2646 5.2967 5.3534 5.4390 5.7225 5.7963 7.1010 7.1083 7.2858 7.3317 7.4340 7.4726 7.9480 7.9705 8.2455 8.2480 8.9113 8.9998 9.1266 9.4586 9.6026 9.6319 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 ( 8777 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.2977 -6.2951 -5.8937 -5.8649 -5.8631 -5.8380 -5.8167 -5.7415 -5.5520 -5.5498 -5.5491 -5.5484 -5.4888 -5.4859 -5.3924 -5.3126 -5.2691 -5.2412 -5.2366 -5.1678 -3.4151 -3.4126 -3.4073 -3.4051 -3.3521 -3.3430 -3.3428 -3.3252 -3.3214 -3.3073 -3.2914 -3.2901 -3.2844 -3.2601 -3.2496 -3.2365 -3.2193 -3.2139 1.0128 1.0135 1.1679 1.1795 1.3933 1.4090 3.1152 3.1228 3.1651 3.1767 3.4377 3.4670 3.7861 3.8069 3.9108 3.9606 4.0451 4.0681 4.2313 4.2679 4.3164 4.3691 4.4519 4.5045 4.6283 4.6461 5.3161 5.3506 5.3593 5.3971 7.3452 7.3539 7.5347 7.5363 7.7542 7.7939 7.8646 7.8828 8.0632 8.0841 9.2792 9.4234 9.6223 9.8232 10.0816 10.2388 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 ( 8758 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1783 -6.1713 -5.9150 -5.8850 -5.8554 -5.8297 -5.8082 -5.7364 -5.5475 -5.5404 -5.5387 -5.5380 -5.5005 -5.4932 -5.4327 -5.3698 -5.3373 -5.2696 -5.2649 -5.1743 -3.4102 -3.4082 -3.3908 -3.3886 -3.3696 -3.3549 -3.3466 -3.3327 -3.3259 -3.3143 -3.3100 -3.3042 -3.2946 -3.2716 -3.2610 -3.2403 -3.2200 -3.2178 0.7586 0.7602 0.8189 0.8261 1.3745 1.3839 3.0656 3.0808 3.2399 3.2423 3.4151 3.4561 3.9353 3.9721 4.1654 4.1725 4.2353 4.2570 4.3547 4.3608 4.5776 4.6165 4.9508 4.9810 5.0229 5.0622 5.4459 5.4652 5.5234 5.5745 7.1595 7.1850 7.3475 7.3775 7.6571 7.7042 7.8625 7.9017 8.1934 8.2058 8.8651 8.9286 9.3008 9.4025 9.8531 9.9772 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 ( 8800 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0667 -6.0639 -5.9406 -5.9005 -5.8610 -5.8220 -5.8029 -5.7841 -5.5405 -5.5377 -5.5270 -5.5228 -5.5050 -5.4988 -5.4310 -5.4264 -5.3736 -5.2867 -5.2486 -5.2374 -3.4066 -3.4060 -3.3758 -3.3711 -3.3617 -3.3577 -3.3464 -3.3429 -3.3349 -3.3309 -3.3246 -3.3191 -3.2927 -3.2760 -3.2756 -3.2457 -3.2247 -3.2204 0.6061 0.6070 0.6681 0.6713 1.3623 1.3659 2.9775 2.9804 3.3800 3.4039 3.5039 3.5189 3.9593 3.9775 4.0784 4.1086 4.2295 4.2739 4.6016 4.6059 4.9577 4.9591 5.0287 5.0894 5.3783 5.3861 5.4291 5.4295 5.7732 5.7742 7.1484 7.1574 7.2721 7.3191 7.5059 7.5766 7.9064 7.9231 8.1572 8.1587 8.7259 8.8135 9.2512 9.2729 9.3682 9.5312 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 ( 8801 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1400 -6.1234 -5.9451 -5.8824 -5.8448 -5.8405 -5.8110 -5.7383 -5.5462 -5.5403 -5.5346 -5.5183 -5.5060 -5.4892 -5.4752 -5.3965 -5.3311 -5.2826 -5.2475 -5.1900 -3.4111 -3.4089 -3.3827 -3.3790 -3.3678 -3.3558 -3.3452 -3.3377 -3.3316 -3.3270 -3.3214 -3.3162 -3.2860 -3.2627 -3.2560 -3.2504 -3.2238 -3.2175 0.6816 0.6829 0.8530 0.8565 1.2752 1.2827 2.9396 2.9447 3.2599 3.2712 3.7082 3.7588 3.8065 3.8684 4.0266 4.0813 4.2227 4.2919 4.4585 4.4704 4.7556 4.7751 4.9553 5.0135 5.2646 5.2967 5.3534 5.4390 5.7225 5.7963 7.1010 7.1083 7.2858 7.3317 7.4340 7.4726 7.9480 7.9705 8.2455 8.2480 8.9113 8.9998 9.1266 9.4586 9.6026 9.6319 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 ( 8800 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0667 -6.0639 -5.9406 -5.9005 -5.8610 -5.8220 -5.8029 -5.7841 -5.5405 -5.5377 -5.5270 -5.5228 -5.5050 -5.4988 -5.4310 -5.4264 -5.3736 -5.2867 -5.2486 -5.2374 -3.4066 -3.4060 -3.3758 -3.3711 -3.3617 -3.3577 -3.3464 -3.3429 -3.3349 -3.3309 -3.3246 -3.3191 -3.2927 -3.2760 -3.2756 -3.2457 -3.2247 -3.2204 0.6061 0.6070 0.6681 0.6713 1.3623 1.3659 2.9775 2.9804 3.3800 3.4039 3.5039 3.5189 3.9593 3.9775 4.0784 4.1086 4.2295 4.2739 4.6016 4.6059 4.9577 4.9591 5.0287 5.0894 5.3783 5.3861 5.4291 5.4295 5.7732 5.7742 7.1484 7.1574 7.2721 7.3191 7.5059 7.5766 7.9064 7.9231 8.1572 8.1587 8.7259 8.8135 9.2512 9.2729 9.3682 9.5312 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 ( 8758 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1783 -6.1713 -5.9150 -5.8850 -5.8554 -5.8297 -5.8082 -5.7364 -5.5475 -5.5404 -5.5387 -5.5380 -5.5005 -5.4932 -5.4327 -5.3698 -5.3373 -5.2696 -5.2649 -5.1743 -3.4102 -3.4082 -3.3908 -3.3886 -3.3696 -3.3549 -3.3466 -3.3327 -3.3259 -3.3143 -3.3100 -3.3042 -3.2946 -3.2716 -3.2610 -3.2403 -3.2200 -3.2178 0.7586 0.7602 0.8189 0.8261 1.3745 1.3839 3.0656 3.0808 3.2399 3.2423 3.4151 3.4561 3.9353 3.9721 4.1654 4.1725 4.2353 4.2570 4.3547 4.3608 4.5776 4.6165 4.9508 4.9810 5.0229 5.0622 5.4459 5.4652 5.5234 5.5745 7.1595 7.1850 7.3475 7.3775 7.6571 7.7042 7.8625 7.9017 8.1934 8.2058 8.8651 8.9286 9.3008 9.4025 9.8531 9.9772 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 ( 8777 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.2977 -6.2951 -5.8937 -5.8649 -5.8631 -5.8380 -5.8167 -5.7415 -5.5520 -5.5498 -5.5491 -5.5484 -5.4888 -5.4859 -5.3924 -5.3126 -5.2691 -5.2412 -5.2366 -5.1678 -3.4151 -3.4126 -3.4073 -3.4051 -3.3521 -3.3430 -3.3428 -3.3252 -3.3214 -3.3073 -3.2914 -3.2901 -3.2844 -3.2601 -3.2496 -3.2365 -3.2193 -3.2139 1.0128 1.0135 1.1679 1.1795 1.3933 1.4090 3.1152 3.1228 3.1651 3.1767 3.4377 3.4670 3.7861 3.8069 3.9108 3.9606 4.0451 4.0681 4.2313 4.2679 4.3164 4.3691 4.4519 4.5045 4.6283 4.6461 5.3161 5.3506 5.3593 5.3971 7.3452 7.3539 7.5347 7.5363 7.7542 7.7939 7.8646 7.8828 8.0632 8.0841 9.2792 9.4234 9.6223 9.8232 10.0816 10.2388 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 ( 8758 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1783 -6.1713 -5.9150 -5.8850 -5.8554 -5.8297 -5.8082 -5.7364 -5.5475 -5.5404 -5.5387 -5.5380 -5.5005 -5.4932 -5.4327 -5.3698 -5.3373 -5.2696 -5.2649 -5.1743 -3.4102 -3.4082 -3.3908 -3.3886 -3.3696 -3.3549 -3.3466 -3.3327 -3.3259 -3.3143 -3.3100 -3.3042 -3.2946 -3.2716 -3.2610 -3.2403 -3.2200 -3.2178 0.7586 0.7602 0.8189 0.8261 1.3745 1.3839 3.0656 3.0808 3.2399 3.2423 3.4151 3.4561 3.9353 3.9721 4.1654 4.1725 4.2353 4.2570 4.3547 4.3608 4.5776 4.6165 4.9508 4.9810 5.0229 5.0622 5.4459 5.4652 5.5234 5.5745 7.1595 7.1850 7.3475 7.3775 7.6571 7.7042 7.8625 7.9017 8.1934 8.2058 8.8651 8.9286 9.3008 9.4025 9.8531 9.9772 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 ( 8800 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0667 -6.0639 -5.9406 -5.9005 -5.8610 -5.8220 -5.8029 -5.7841 -5.5405 -5.5377 -5.5270 -5.5228 -5.5050 -5.4988 -5.4310 -5.4264 -5.3736 -5.2867 -5.2486 -5.2374 -3.4066 -3.4060 -3.3758 -3.3711 -3.3617 -3.3577 -3.3464 -3.3429 -3.3349 -3.3309 -3.3246 -3.3191 -3.2927 -3.2760 -3.2756 -3.2457 -3.2247 -3.2204 0.6061 0.6070 0.6681 0.6713 1.3623 1.3659 2.9775 2.9804 3.3800 3.4039 3.5039 3.5189 3.9593 3.9775 4.0784 4.1086 4.2295 4.2739 4.6016 4.6059 4.9577 4.9591 5.0287 5.0894 5.3783 5.3861 5.4291 5.4295 5.7732 5.7742 7.1484 7.1574 7.2721 7.3191 7.5059 7.5766 7.9064 7.9231 8.1572 8.1587 8.7259 8.8135 9.2512 9.2729 9.3682 9.5312 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 ( 8758 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1783 -6.1713 -5.9150 -5.8850 -5.8554 -5.8297 -5.8082 -5.7364 -5.5475 -5.5404 -5.5387 -5.5380 -5.5005 -5.4932 -5.4327 -5.3698 -5.3373 -5.2696 -5.2649 -5.1743 -3.4102 -3.4082 -3.3908 -3.3886 -3.3696 -3.3549 -3.3466 -3.3327 -3.3259 -3.3143 -3.3100 -3.3042 -3.2946 -3.2716 -3.2610 -3.2403 -3.2200 -3.2178 0.7586 0.7602 0.8189 0.8261 1.3745 1.3839 3.0656 3.0808 3.2399 3.2423 3.4151 3.4561 3.9353 3.9721 4.1654 4.1725 4.2353 4.2570 4.3547 4.3608 4.5776 4.6165 4.9508 4.9810 5.0229 5.0622 5.4459 5.4652 5.5234 5.5745 7.1595 7.1850 7.3475 7.3775 7.6571 7.7042 7.8625 7.9017 8.1934 8.2058 8.8651 8.9286 9.3008 9.4025 9.8531 9.9772 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 ( 8808 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0665 -6.0665 -5.9047 -5.9001 -5.9001 -5.8266 -5.8102 -5.8102 -5.5414 -5.5371 -5.5303 -5.5303 -5.4926 -5.4926 -5.3914 -5.3914 -5.3592 -5.3068 -5.3068 -5.2322 -3.3851 -3.3841 -3.3819 -3.3819 -3.3599 -3.3599 -3.3445 -3.3339 -3.3339 -3.3222 -3.3222 -3.3202 -3.2911 -3.2790 -3.2790 -3.2638 -3.2287 -3.2287 0.7706 0.7706 0.9477 0.9486 0.9486 0.9576 3.1437 3.1437 3.3720 3.3723 3.4060 3.4060 4.0361 4.0361 4.1039 4.1039 4.1050 4.1136 4.5256 4.5256 4.9791 4.9791 5.0464 5.0749 5.3850 5.3850 5.3868 5.4562 5.4916 5.4916 7.1654 7.1781 7.1781 7.1815 7.7920 7.8101 7.8101 7.8610 8.0650 8.0650 9.0529 9.0529 9.3360 9.5559 9.8504 9.8504 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 ( 8792 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.2292 -6.2292 -5.8888 -5.8888 -5.8540 -5.8540 -5.7457 -5.7457 -5.5482 -5.5482 -5.5448 -5.5448 -5.4949 -5.4949 -5.4087 -5.4087 -5.2814 -5.2814 -5.1943 -5.1943 -3.4194 -3.4194 -3.3939 -3.3939 -3.3645 -3.3645 -3.3386 -3.3386 -3.3110 -3.3110 -3.2994 -3.2994 -3.2877 -3.2877 -3.2429 -3.2429 -3.2113 -3.2113 0.7434 0.7434 0.7560 0.7560 1.7461 1.7461 3.1184 3.1184 3.1478 3.1478 3.3102 3.3102 3.7985 3.7985 4.2371 4.2371 4.3711 4.3711 4.4480 4.4480 4.5885 4.5885 4.6343 4.6343 4.7212 4.7212 5.3786 5.3786 5.4545 5.4545 7.2624 7.2624 7.6236 7.6236 7.8248 7.8248 7.9304 7.9304 8.0847 8.0847 8.7641 8.7641 9.3003 9.3003 10.0713 10.0713 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 ( 8800 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0667 -6.0639 -5.9406 -5.9005 -5.8610 -5.8220 -5.8029 -5.7841 -5.5405 -5.5377 -5.5270 -5.5228 -5.5050 -5.4988 -5.4310 -5.4264 -5.3736 -5.2867 -5.2486 -5.2374 -3.4066 -3.4060 -3.3758 -3.3711 -3.3617 -3.3577 -3.3464 -3.3429 -3.3349 -3.3309 -3.3246 -3.3191 -3.2927 -3.2760 -3.2756 -3.2457 -3.2247 -3.2204 0.6061 0.6070 0.6681 0.6713 1.3623 1.3659 2.9775 2.9804 3.3800 3.4039 3.5039 3.5189 3.9593 3.9775 4.0784 4.1086 4.2295 4.2739 4.6016 4.6059 4.9577 4.9591 5.0287 5.0894 5.3783 5.3861 5.4291 5.4295 5.7732 5.7742 7.1484 7.1574 7.2721 7.3191 7.5059 7.5766 7.9064 7.9231 8.1572 8.1587 8.7259 8.8135 9.2512 9.2729 9.3682 9.5312 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 ( 8808 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0665 -6.0665 -5.9047 -5.9001 -5.9001 -5.8266 -5.8102 -5.8102 -5.5414 -5.5371 -5.5303 -5.5303 -5.4926 -5.4926 -5.3914 -5.3914 -5.3592 -5.3068 -5.3068 -5.2322 -3.3851 -3.3841 -3.3819 -3.3819 -3.3599 -3.3599 -3.3445 -3.3339 -3.3339 -3.3222 -3.3222 -3.3202 -3.2911 -3.2790 -3.2790 -3.2638 -3.2287 -3.2287 0.7706 0.7706 0.9477 0.9486 0.9486 0.9576 3.1437 3.1437 3.3720 3.3723 3.4060 3.4060 4.0361 4.0361 4.1039 4.1039 4.1050 4.1136 4.5256 4.5256 4.9791 4.9791 5.0464 5.0749 5.3850 5.3850 5.3868 5.4562 5.4916 5.4916 7.1654 7.1781 7.1781 7.1815 7.7920 7.8101 7.8101 7.8610 8.0650 8.0650 9.0529 9.0529 9.3360 9.5559 9.8504 9.8504 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 ( 8790 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0916 -6.0807 -5.9228 -5.8807 -5.8452 -5.8185 -5.7858 -5.7431 -5.5437 -5.5352 -5.5341 -5.5169 -5.5130 -5.5075 -5.4614 -5.4121 -5.4001 -5.2861 -5.2473 -5.2180 -3.4241 -3.4231 -3.3811 -3.3757 -3.3736 -3.3717 -3.3442 -3.3399 -3.3296 -3.3241 -3.3215 -3.3113 -3.2997 -3.2836 -3.2591 -3.2382 -3.2208 -3.2130 0.4143 0.4171 0.4386 0.4408 1.8295 1.8348 2.9404 2.9452 3.3050 3.3457 3.5676 3.6379 3.7287 3.7403 4.2228 4.2520 4.3208 4.4059 4.6539 4.7429 4.8829 4.9084 5.0710 5.1773 5.3790 5.4088 5.4898 5.5620 5.6802 5.7424 7.2143 7.2243 7.4605 7.5395 7.6200 7.6970 7.9519 8.0119 8.1046 8.1566 8.3469 8.4355 8.8396 8.8543 9.1852 9.2133 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 ( 8758 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1783 -6.1713 -5.9150 -5.8850 -5.8554 -5.8297 -5.8082 -5.7364 -5.5475 -5.5404 -5.5387 -5.5380 -5.5005 -5.4932 -5.4327 -5.3698 -5.3373 -5.2696 -5.2649 -5.1743 -3.4102 -3.4082 -3.3908 -3.3886 -3.3696 -3.3549 -3.3466 -3.3327 -3.3259 -3.3143 -3.3100 -3.3042 -3.2946 -3.2716 -3.2610 -3.2403 -3.2200 -3.2178 0.7586 0.7602 0.8189 0.8261 1.3745 1.3839 3.0656 3.0808 3.2399 3.2423 3.4151 3.4561 3.9353 3.9721 4.1654 4.1725 4.2353 4.2570 4.3547 4.3608 4.5776 4.6165 4.9508 4.9810 5.0229 5.0622 5.4459 5.4652 5.5234 5.5745 7.1595 7.1850 7.3475 7.3775 7.6571 7.7042 7.8625 7.9017 8.1934 8.2058 8.8651 8.9286 9.3008 9.4025 9.8531 9.9772 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 ( 8790 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0916 -6.0807 -5.9228 -5.8807 -5.8452 -5.8185 -5.7858 -5.7431 -5.5437 -5.5352 -5.5341 -5.5169 -5.5130 -5.5075 -5.4614 -5.4121 -5.4001 -5.2861 -5.2473 -5.2180 -3.4241 -3.4231 -3.3811 -3.3757 -3.3736 -3.3717 -3.3442 -3.3399 -3.3296 -3.3241 -3.3215 -3.3113 -3.2997 -3.2836 -3.2591 -3.2382 -3.2208 -3.2130 0.4143 0.4171 0.4386 0.4408 1.8295 1.8348 2.9404 2.9452 3.3050 3.3457 3.5676 3.6379 3.7287 3.7403 4.2228 4.2520 4.3208 4.4059 4.6539 4.7429 4.8829 4.9084 5.0710 5.1773 5.3790 5.4088 5.4898 5.5620 5.6802 5.7424 7.2143 7.2243 7.4605 7.5395 7.6200 7.6970 7.9519 8.0119 8.1046 8.1566 8.3469 8.4355 8.8396 8.8543 9.1852 9.2133 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 ( 8812 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0228 -6.0228 -5.9164 -5.8509 -5.8509 -5.8114 -5.7863 -5.7863 -5.5333 -5.5281 -5.5281 -5.5194 -5.5087 -5.5087 -5.4610 -5.4267 -5.4267 -5.2962 -5.2666 -5.2666 -3.4304 -3.4304 -3.3773 -3.3773 -3.3693 -3.3599 -3.3599 -3.3509 -3.3329 -3.3321 -3.3144 -3.3144 -3.3046 -3.2743 -3.2743 -3.2372 -3.2203 -3.2203 0.2647 0.2648 0.2648 0.2672 1.9742 1.9742 3.0144 3.0144 3.3889 3.3889 3.4538 3.4978 3.8764 3.8764 4.2756 4.3305 4.3305 4.3537 4.7071 4.7071 5.1345 5.1345 5.1470 5.2678 5.6206 5.6206 5.6641 5.6641 5.7179 5.7314 7.4142 7.4142 7.4324 7.4706 7.6978 7.6978 7.9256 7.9256 8.0553 8.0582 8.2867 8.2867 8.6681 8.6681 8.7550 8.7580 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 ( 8777 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.2977 -6.2951 -5.8937 -5.8649 -5.8631 -5.8380 -5.8167 -5.7415 -5.5520 -5.5498 -5.5491 -5.5484 -5.4888 -5.4859 -5.3924 -5.3126 -5.2691 -5.2412 -5.2366 -5.1678 -3.4151 -3.4126 -3.4073 -3.4051 -3.3521 -3.3430 -3.3428 -3.3252 -3.3214 -3.3073 -3.2914 -3.2901 -3.2844 -3.2601 -3.2496 -3.2364 -3.2193 -3.2139 1.0128 1.0135 1.1679 1.1795 1.3933 1.4090 3.1152 3.1228 3.1651 3.1767 3.4377 3.4670 3.7861 3.8069 3.9108 3.9606 4.0451 4.0681 4.2313 4.2679 4.3164 4.3691 4.4519 4.5045 4.6283 4.6461 5.3161 5.3506 5.3593 5.3971 7.3452 7.3539 7.5347 7.5363 7.7542 7.7939 7.8646 7.8828 8.0632 8.0841 9.2792 9.4234 9.6223 9.8232 10.0816 10.2388 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 ( 8792 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.2292 -6.2292 -5.8888 -5.8888 -5.8540 -5.8540 -5.7457 -5.7457 -5.5482 -5.5482 -5.5448 -5.5448 -5.4949 -5.4949 -5.4087 -5.4087 -5.2814 -5.2814 -5.1943 -5.1943 -3.4194 -3.4194 -3.3939 -3.3939 -3.3645 -3.3645 -3.3386 -3.3386 -3.3110 -3.3110 -3.2994 -3.2994 -3.2877 -3.2877 -3.2429 -3.2429 -3.2113 -3.2113 0.7434 0.7434 0.7560 0.7560 1.7461 1.7461 3.1184 3.1184 3.1478 3.1478 3.3102 3.3102 3.7985 3.7985 4.2371 4.2371 4.3711 4.3711 4.4480 4.4480 4.5885 4.5885 4.6343 4.6343 4.7212 4.7212 5.3786 5.3786 5.4545 5.4545 7.2624 7.2624 7.6236 7.6236 7.8248 7.8248 7.9304 7.9304 8.0847 8.0847 8.7641 8.7641 9.3003 9.3003 10.0713 10.0713 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 ( 8790 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0916 -6.0807 -5.9228 -5.8807 -5.8452 -5.8185 -5.7858 -5.7431 -5.5437 -5.5352 -5.5341 -5.5169 -5.5130 -5.5075 -5.4614 -5.4121 -5.4001 -5.2861 -5.2473 -5.2180 -3.4241 -3.4231 -3.3811 -3.3757 -3.3736 -3.3717 -3.3442 -3.3399 -3.3296 -3.3241 -3.3215 -3.3113 -3.2997 -3.2836 -3.2591 -3.2382 -3.2208 -3.2130 0.4143 0.4171 0.4386 0.4408 1.8295 1.8348 2.9404 2.9452 3.3050 3.3457 3.5676 3.6379 3.7287 3.7403 4.2228 4.2520 4.3208 4.4059 4.6539 4.7429 4.8829 4.9084 5.0710 5.1773 5.3790 5.4088 5.4898 5.5620 5.6802 5.7424 7.2143 7.2243 7.4605 7.5395 7.6200 7.6970 7.9519 8.0119 8.1046 8.1566 8.3469 8.4355 8.8396 8.8543 9.1852 9.2133 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 ( 8801 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1400 -6.1234 -5.9451 -5.8824 -5.8448 -5.8405 -5.8110 -5.7383 -5.5462 -5.5403 -5.5346 -5.5183 -5.5060 -5.4892 -5.4752 -5.3965 -5.3311 -5.2826 -5.2475 -5.1900 -3.4111 -3.4089 -3.3827 -3.3790 -3.3678 -3.3558 -3.3452 -3.3377 -3.3316 -3.3270 -3.3214 -3.3162 -3.2860 -3.2627 -3.2560 -3.2504 -3.2238 -3.2175 0.6816 0.6829 0.8530 0.8565 1.2752 1.2827 2.9396 2.9447 3.2599 3.2712 3.7082 3.7588 3.8065 3.8684 4.0266 4.0813 4.2227 4.2919 4.4585 4.4704 4.7556 4.7751 4.9553 5.0135 5.2646 5.2967 5.3534 5.4390 5.7225 5.7963 7.1010 7.1083 7.2858 7.3317 7.4340 7.4726 7.9480 7.9705 8.2455 8.2480 8.9113 8.9998 9.1266 9.4586 9.6026 9.6319 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 ( 8800 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0667 -6.0639 -5.9406 -5.9005 -5.8610 -5.8220 -5.8029 -5.7841 -5.5405 -5.5377 -5.5270 -5.5228 -5.5050 -5.4988 -5.4310 -5.4264 -5.3736 -5.2867 -5.2486 -5.2374 -3.4066 -3.4060 -3.3758 -3.3711 -3.3617 -3.3577 -3.3464 -3.3429 -3.3349 -3.3309 -3.3246 -3.3191 -3.2927 -3.2760 -3.2756 -3.2457 -3.2247 -3.2204 0.6061 0.6070 0.6681 0.6713 1.3623 1.3659 2.9775 2.9804 3.3800 3.4039 3.5039 3.5189 3.9593 3.9775 4.0784 4.1086 4.2295 4.2739 4.6016 4.6059 4.9577 4.9591 5.0287 5.0894 5.3783 5.3861 5.4291 5.4295 5.7732 5.7742 7.1484 7.1574 7.2721 7.3191 7.5059 7.5766 7.9064 7.9231 8.1572 8.1587 8.7259 8.8135 9.2512 9.2729 9.3682 9.5312 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 ( 8758 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1783 -6.1713 -5.9150 -5.8850 -5.8554 -5.8297 -5.8082 -5.7364 -5.5475 -5.5404 -5.5387 -5.5380 -5.5005 -5.4932 -5.4327 -5.3698 -5.3373 -5.2696 -5.2649 -5.1743 -3.4102 -3.4082 -3.3908 -3.3886 -3.3696 -3.3549 -3.3466 -3.3327 -3.3259 -3.3143 -3.3100 -3.3042 -3.2946 -3.2716 -3.2610 -3.2403 -3.2200 -3.2178 0.7586 0.7602 0.8189 0.8261 1.3745 1.3839 3.0656 3.0808 3.2399 3.2423 3.4151 3.4561 3.9353 3.9721 4.1654 4.1725 4.2353 4.2570 4.3547 4.3608 4.5776 4.6165 4.9508 4.9810 5.0229 5.0622 5.4459 5.4652 5.5234 5.5745 7.1595 7.1850 7.3475 7.3775 7.6571 7.7042 7.8625 7.9017 8.1934 8.2058 8.8651 8.9286 9.3008 9.4025 9.8531 9.9772 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 ( 8800 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0667 -6.0639 -5.9406 -5.9005 -5.8610 -5.8220 -5.8029 -5.7841 -5.5405 -5.5377 -5.5270 -5.5228 -5.5050 -5.4988 -5.4310 -5.4264 -5.3736 -5.2867 -5.2486 -5.2374 -3.4066 -3.4060 -3.3758 -3.3711 -3.3617 -3.3577 -3.3464 -3.3429 -3.3349 -3.3309 -3.3246 -3.3191 -3.2927 -3.2760 -3.2756 -3.2457 -3.2247 -3.2204 0.6061 0.6070 0.6681 0.6713 1.3623 1.3659 2.9775 2.9804 3.3800 3.4039 3.5039 3.5189 3.9593 3.9775 4.0784 4.1086 4.2295 4.2739 4.6016 4.6059 4.9577 4.9591 5.0287 5.0894 5.3783 5.3861 5.4291 5.4295 5.7732 5.7742 7.1484 7.1574 7.2721 7.3191 7.5059 7.5766 7.9064 7.9231 8.1572 8.1587 8.7259 8.8135 9.2512 9.2729 9.3682 9.5312 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 ( 8808 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0665 -6.0665 -5.9047 -5.9001 -5.9001 -5.8266 -5.8102 -5.8102 -5.5414 -5.5371 -5.5303 -5.5303 -5.4926 -5.4926 -5.3914 -5.3914 -5.3592 -5.3068 -5.3068 -5.2322 -3.3851 -3.3841 -3.3819 -3.3819 -3.3599 -3.3599 -3.3445 -3.3339 -3.3339 -3.3222 -3.3222 -3.3202 -3.2911 -3.2790 -3.2790 -3.2638 -3.2287 -3.2287 0.7706 0.7706 0.9477 0.9486 0.9486 0.9576 3.1437 3.1437 3.3720 3.3723 3.4060 3.4060 4.0361 4.0361 4.1039 4.1039 4.1050 4.1136 4.5256 4.5256 4.9791 4.9791 5.0464 5.0749 5.3850 5.3850 5.3868 5.4562 5.4916 5.4916 7.1654 7.1781 7.1781 7.1815 7.7920 7.8101 7.8101 7.8610 8.0650 8.0650 9.0529 9.0529 9.3360 9.5559 9.8504 9.8504 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 ( 8790 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0916 -6.0807 -5.9228 -5.8807 -5.8452 -5.8185 -5.7858 -5.7431 -5.5437 -5.5352 -5.5341 -5.5169 -5.5130 -5.5075 -5.4614 -5.4121 -5.4001 -5.2861 -5.2473 -5.2180 -3.4241 -3.4231 -3.3811 -3.3757 -3.3736 -3.3717 -3.3442 -3.3399 -3.3296 -3.3241 -3.3215 -3.3113 -3.2997 -3.2836 -3.2591 -3.2382 -3.2208 -3.2130 0.4143 0.4171 0.4386 0.4408 1.8295 1.8348 2.9404 2.9452 3.3050 3.3457 3.5676 3.6379 3.7287 3.7403 4.2228 4.2520 4.3208 4.4059 4.6539 4.7429 4.8829 4.9084 5.0710 5.1773 5.3790 5.4088 5.4898 5.5620 5.6802 5.7424 7.2143 7.2243 7.4605 7.5395 7.6200 7.6970 7.9519 8.0119 8.1046 8.1566 8.3469 8.4355 8.8396 8.8543 9.1852 9.2133 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 ( 8800 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0667 -6.0639 -5.9406 -5.9005 -5.8610 -5.8220 -5.8029 -5.7841 -5.5405 -5.5377 -5.5270 -5.5228 -5.5050 -5.4988 -5.4310 -5.4264 -5.3736 -5.2867 -5.2486 -5.2374 -3.4066 -3.4060 -3.3758 -3.3711 -3.3617 -3.3577 -3.3464 -3.3429 -3.3349 -3.3309 -3.3246 -3.3191 -3.2927 -3.2760 -3.2756 -3.2457 -3.2247 -3.2204 0.6061 0.6070 0.6681 0.6713 1.3623 1.3659 2.9775 2.9804 3.3800 3.4039 3.5039 3.5189 3.9593 3.9775 4.0784 4.1086 4.2295 4.2739 4.6016 4.6059 4.9577 4.9591 5.0287 5.0894 5.3783 5.3861 5.4291 5.4295 5.7732 5.7742 7.1484 7.1574 7.2721 7.3191 7.5059 7.5766 7.9064 7.9231 8.1572 8.1587 8.7259 8.8135 9.2512 9.2729 9.3682 9.5312 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 ( 8812 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0228 -6.0228 -5.9164 -5.8509 -5.8509 -5.8114 -5.7863 -5.7863 -5.5333 -5.5281 -5.5281 -5.5194 -5.5087 -5.5087 -5.4610 -5.4267 -5.4267 -5.2962 -5.2666 -5.2666 -3.4304 -3.4304 -3.3773 -3.3773 -3.3693 -3.3599 -3.3599 -3.3509 -3.3329 -3.3321 -3.3144 -3.3144 -3.3046 -3.2743 -3.2743 -3.2372 -3.2203 -3.2203 0.2647 0.2648 0.2648 0.2672 1.9742 1.9742 3.0144 3.0144 3.3889 3.3889 3.4538 3.4978 3.8764 3.8764 4.2756 4.3305 4.3305 4.3537 4.7071 4.7071 5.1345 5.1345 5.1470 5.2678 5.6206 5.6206 5.6641 5.6641 5.7179 5.7314 7.4142 7.4142 7.4324 7.4706 7.6978 7.6978 7.9256 7.9256 8.0553 8.0582 8.2867 8.2867 8.6681 8.6681 8.7550 8.7580 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 ( 8772 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -5.9988 -5.9988 -5.8669 -5.8669 -5.8201 -5.8201 -5.7833 -5.7833 -5.5357 -5.5357 -5.5292 -5.5292 -5.4867 -5.4867 -5.4510 -5.4510 -5.3759 -5.3759 -5.2923 -5.2923 -3.4433 -3.4433 -3.3781 -3.3781 -3.3706 -3.3706 -3.3601 -3.3601 -3.3253 -3.3253 -3.3221 -3.3221 -3.2853 -3.2853 -3.2532 -3.2532 -3.2228 -3.2228 0.0873 0.0873 0.1064 0.1064 2.2183 2.2183 3.3550 3.3550 3.3615 3.3615 3.4481 3.4481 3.6231 3.6231 4.3532 4.3532 4.4513 4.4513 4.5726 4.5726 5.4357 5.4357 5.5018 5.5018 5.6236 5.6236 5.6323 5.6323 5.7362 5.7362 7.4756 7.4756 7.5591 7.5591 7.8172 7.8172 7.8818 7.8818 8.0806 8.0806 8.1315 8.1315 8.4220 8.4220 8.5128 8.5128 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 ( 8801 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1400 -6.1234 -5.9451 -5.8824 -5.8448 -5.8405 -5.8110 -5.7383 -5.5462 -5.5403 -5.5346 -5.5183 -5.5060 -5.4892 -5.4752 -5.3965 -5.3311 -5.2826 -5.2475 -5.1900 -3.4111 -3.4089 -3.3827 -3.3790 -3.3678 -3.3558 -3.3452 -3.3377 -3.3316 -3.3270 -3.3214 -3.3162 -3.2860 -3.2627 -3.2560 -3.2504 -3.2238 -3.2175 0.6816 0.6829 0.8530 0.8565 1.2752 1.2827 2.9396 2.9447 3.2599 3.2712 3.7082 3.7588 3.8065 3.8684 4.0266 4.0813 4.2227 4.2919 4.4585 4.4704 4.7556 4.7751 4.9553 5.0135 5.2646 5.2967 5.3534 5.4390 5.7225 5.7963 7.1010 7.1083 7.2858 7.3317 7.4340 7.4726 7.9480 7.9705 8.2455 8.2480 8.9113 8.9998 9.1266 9.4586 9.6026 9.6319 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 ( 8790 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0916 -6.0807 -5.9228 -5.8807 -5.8452 -5.8185 -5.7858 -5.7431 -5.5437 -5.5352 -5.5341 -5.5169 -5.5130 -5.5075 -5.4614 -5.4121 -5.4001 -5.2861 -5.2473 -5.2180 -3.4241 -3.4231 -3.3811 -3.3757 -3.3736 -3.3717 -3.3442 -3.3399 -3.3296 -3.3241 -3.3215 -3.3113 -3.2997 -3.2836 -3.2591 -3.2382 -3.2208 -3.2130 0.4143 0.4171 0.4386 0.4408 1.8295 1.8348 2.9404 2.9452 3.3050 3.3457 3.5676 3.6379 3.7287 3.7403 4.2228 4.2520 4.3208 4.4059 4.6539 4.7429 4.8829 4.9084 5.0710 5.1773 5.3790 5.4088 5.4898 5.5620 5.6802 5.7424 7.2143 7.2243 7.4605 7.5395 7.6200 7.6970 7.9519 8.0119 8.1046 8.1566 8.3469 8.4355 8.8396 8.8543 9.1852 9.2133 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 ( 8772 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -5.9988 -5.9988 -5.8669 -5.8669 -5.8201 -5.8201 -5.7833 -5.7833 -5.5357 -5.5357 -5.5292 -5.5292 -5.4867 -5.4867 -5.4510 -5.4510 -5.3759 -5.3759 -5.2923 -5.2923 -3.4433 -3.4433 -3.3781 -3.3781 -3.3706 -3.3706 -3.3601 -3.3601 -3.3253 -3.3253 -3.3221 -3.3221 -3.2853 -3.2853 -3.2532 -3.2532 -3.2228 -3.2228 0.0873 0.0873 0.1064 0.1064 2.2183 2.2183 3.3550 3.3550 3.3615 3.3615 3.4481 3.4481 3.6231 3.6231 4.3532 4.3532 4.4513 4.4513 4.5726 4.5726 5.4357 5.4357 5.5018 5.5018 5.6236 5.6236 5.6323 5.6323 5.7362 5.7362 7.4756 7.4756 7.5591 7.5591 7.8172 7.8172 7.8818 7.8818 8.0806 8.0806 8.1315 8.1315 8.4220 8.4220 8.5128 8.5128 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 ( 8758 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.1783 -6.1713 -5.9150 -5.8850 -5.8554 -5.8297 -5.8082 -5.7364 -5.5475 -5.5404 -5.5387 -5.5380 -5.5005 -5.4932 -5.4327 -5.3698 -5.3373 -5.2696 -5.2649 -5.1743 -3.4102 -3.4082 -3.3908 -3.3886 -3.3696 -3.3549 -3.3466 -3.3327 -3.3259 -3.3143 -3.3100 -3.3042 -3.2946 -3.2716 -3.2610 -3.2403 -3.2200 -3.2178 0.7586 0.7602 0.8189 0.8261 1.3745 1.3839 3.0656 3.0808 3.2399 3.2423 3.4151 3.4561 3.9353 3.9721 4.1654 4.1725 4.2353 4.2570 4.3547 4.3608 4.5776 4.6165 4.9508 4.9810 5.0229 5.0622 5.4459 5.4652 5.5234 5.5745 7.1595 7.1850 7.3475 7.3775 7.6571 7.7042 7.8625 7.9017 8.1934 8.2058 8.8651 8.9286 9.3008 9.4025 9.8531 9.9772 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 ( 8790 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0916 -6.0807 -5.9228 -5.8807 -5.8452 -5.8185 -5.7858 -5.7431 -5.5437 -5.5352 -5.5341 -5.5169 -5.5130 -5.5075 -5.4614 -5.4121 -5.4001 -5.2861 -5.2473 -5.2180 -3.4241 -3.4231 -3.3811 -3.3757 -3.3736 -3.3717 -3.3442 -3.3399 -3.3296 -3.3241 -3.3215 -3.3113 -3.2997 -3.2836 -3.2591 -3.2382 -3.2208 -3.2130 0.4143 0.4171 0.4386 0.4408 1.8295 1.8348 2.9404 2.9452 3.3050 3.3457 3.5676 3.6379 3.7287 3.7403 4.2228 4.2520 4.3208 4.4059 4.6539 4.7429 4.8829 4.9084 5.0710 5.1773 5.3790 5.4088 5.4898 5.5620 5.6802 5.7424 7.2143 7.2243 7.4605 7.5395 7.6200 7.6970 7.9519 8.0119 8.1046 8.1566 8.3469 8.4355 8.8396 8.8543 9.1852 9.2133 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 ( 8812 PWs) bands (ev): -58.3177 -58.3177 -32.6969 -32.6969 -31.8666 -31.8666 -31.8666 -31.8666 -6.0228 -6.0228 -5.9164 -5.8509 -5.8509 -5.8114 -5.7863 -5.7863 -5.5333 -5.5281 -5.5281 -5.5194 -5.5087 -5.5087 -5.4610 -5.4267 -5.4267 -5.2962 -5.2666 -5.2666 -3.4304 -3.4304 -3.3773 -3.3773 -3.3693 -3.3599 -3.3599 -3.3509 -3.3329 -3.3321 -3.3144 -3.3144 -3.3046 -3.2743 -3.2743 -3.2372 -3.2203 -3.2203 0.2647 0.2648 0.2648 0.2672 1.9742 1.9742 3.0144 3.0144 3.3889 3.3889 3.4538 3.4978 3.8764 3.8764 4.2756 4.3305 4.3305 4.3537 4.7071 4.7071 5.1345 5.1345 5.1470 5.2678 5.6206 5.6206 5.6641 5.6641 5.7179 5.7314 7.4142 7.4142 7.4324 7.4706 7.6978 7.6978 7.9256 7.9256 8.0553 8.0582 8.2867 8.2867 8.6681 8.6681 8.7550 8.7580 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 6.2139 ev ! total energy = -570.89495844 Ry Harris-Foulkes estimate = -570.89495845 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.00312713 Ry hartree contribution = 142.61957137 Ry xc contribution = -133.01365377 Ry ewald contribution = -373.49774891 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Tl3VSe4.save init_run : 18.90s CPU 27.31s WALL ( 1 calls) electrons : 1009.77s CPU 1027.46s WALL ( 1 calls) Called by init_run: wfcinit : 12.72s CPU 13.63s WALL ( 1 calls) potinit : 0.46s CPU 1.95s WALL ( 1 calls) Called by electrons: c_bands : 734.12s CPU 748.16s WALL ( 22 calls) sum_band : 245.59s CPU 247.32s WALL ( 22 calls) v_of_rho : 1.59s CPU 2.40s WALL ( 22 calls) v_h : 0.13s CPU 0.14s WALL ( 22 calls) v_xc : 1.45s CPU 1.94s WALL ( 22 calls) newd : 27.24s CPU 27.42s WALL ( 22 calls) mix_rho : 1.25s CPU 2.13s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.96s CPU 1.31s WALL ( 1755 calls) cegterg : 713.55s CPU 727.31s WALL ( 858 calls) Called by sum_band: sum_band:bec : 6.13s CPU 6.30s WALL ( 858 calls) addusdens : 13.17s CPU 13.20s WALL ( 22 calls) Called by *egterg: h_psi : 468.88s CPU 472.89s WALL ( 2905 calls) s_psi : 28.16s CPU 28.26s WALL ( 2905 calls) g_psi : 0.58s CPU 0.58s WALL ( 2008 calls) cdiaghg : 124.95s CPU 125.36s WALL ( 2827 calls) cegterg:over : 41.53s CPU 41.34s WALL ( 2008 calls) cegterg:upda : 11.70s CPU 12.10s WALL ( 2008 calls) cegterg:last : 8.22s CPU 8.42s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 411.54s CPU 414.53s WALL ( 2905 calls) h_psi:vnl : 56.42s CPU 57.29s WALL ( 2905 calls) add_vuspsi : 22.52s CPU 23.27s WALL ( 2905 calls) General routines calbec : 47.70s CPU 47.75s WALL ( 3763 calls) fft : 3.67s CPU 4.51s WALL ( 676 calls) ffts : 0.16s CPU 0.24s WALL ( 176 calls) fftw : 425.28s CPU 421.93s WALL ( 866836 calls) interpolate : 1.01s CPU 1.22s WALL ( 176 calls) Parallel routines fft_scatter : 253.18s CPU 244.13s WALL ( 867688 calls) PWSCF : 17m24.68s CPU 18m26.54s WALL This run was terminated on: 1:12:53 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=