Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24:52 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 160 131 34 10462 7759 1054 Max 161 132 35 10468 7773 1059 Sum 5763 4721 1251 376733 279613 38071 bravais-lattice index = 14 lattice parameter (alat) = 15.1556 a.u. unit-cell volume = 5853.6603 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.155602 celldm(2)= 1.290524 celldm(3)= 1.302993 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.290524 0.000000 ) a(3) = ( 0.000000 0.000000 1.302993 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.774879 -0.000000 ) b(3) = ( 0.000000 0.000000 0.767464 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6452618 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6514963 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6452618 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6514963 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2558214), wk = 0.0740741 k( 3) = ( 0.0000000 0.2582931 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2582931 0.2558214), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2558214), wk = 0.1481481 k( 7) = ( 0.3333333 0.2582931 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2582931 0.2558214), wk = 0.1481481 k( 9) = ( 0.0000000 0.2582931 -0.2558214), wk = 0.0740741 k( 10) = ( -0.3333333 0.2582931 -0.2558214), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 376733 G-vectors FFT dimensions: ( 75, 100, 100) Smooth grid: 279613 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.74 Mb ( 1950, 260) NL pseudopotentials 7.38 Mb ( 975, 496) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.08 Mb ( 10464) G-vector shells 0.04 Mb ( 5208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.94 Mb ( 1950, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 3.94 Mb ( 496, 2, 260) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 215.98375, renormalised to 216.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.3 total cpu time spent up to now is 77.0 secs total energy = -1409.71618984 Ry Harris-Foulkes estimate = -1410.31918568 Ry estimated scf accuracy < 0.82237113 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 4.8 total cpu time spent up to now is 124.3 secs total energy = -1409.78795704 Ry Harris-Foulkes estimate = -1410.22694134 Ry estimated scf accuracy < 0.98039201 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 5.0 negative rho (up, down): 1.082E-04 0.000E+00 total cpu time spent up to now is 192.8 secs total energy = -1358.59472675 Ry Harris-Foulkes estimate = -1424.51539395 Ry estimated scf accuracy < 77973.90743165 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 11.2 total cpu time spent up to now is 244.2 secs total energy = -1409.21167053 Ry Harris-Foulkes estimate = -1410.16858699 Ry estimated scf accuracy < 104.56026625 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 3.3 total cpu time spent up to now is 280.9 secs total energy = -1410.00418498 Ry Harris-Foulkes estimate = -1409.99309163 Ry estimated scf accuracy < 0.44180820 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 5.2 total cpu time spent up to now is 324.7 secs total energy = -1408.94319784 Ry Harris-Foulkes estimate = -1410.53243690 Ry estimated scf accuracy < 212.25792797 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 4.0 total cpu time spent up to now is 364.5 secs total energy = -1410.04264271 Ry Harris-Foulkes estimate = -1410.04096044 Ry estimated scf accuracy < 0.11118096 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-05, avg # of iterations = 2.9 total cpu time spent up to now is 394.9 secs total energy = -1410.04358839 Ry Harris-Foulkes estimate = -1410.04352078 Ry estimated scf accuracy < 0.07999856 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 2.6 total cpu time spent up to now is 425.0 secs total energy = -1410.04283758 Ry Harris-Foulkes estimate = -1410.04464186 Ry estimated scf accuracy < 0.12900631 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 2.0 total cpu time spent up to now is 454.2 secs total energy = -1410.04366480 Ry Harris-Foulkes estimate = -1410.04376828 Ry estimated scf accuracy < 0.06683129 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 481.8 secs total energy = -1410.04364961 Ry Harris-Foulkes estimate = -1410.04368339 Ry estimated scf accuracy < 0.05992607 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 509.6 secs total energy = -1410.03385344 Ry Harris-Foulkes estimate = -1410.04367923 Ry estimated scf accuracy < 0.05933077 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 4.4 total cpu time spent up to now is 548.1 secs total energy = -1410.01115033 Ry Harris-Foulkes estimate = -1410.07231314 Ry estimated scf accuracy < 2.31617353 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 3.0 total cpu time spent up to now is 582.9 secs total energy = -1410.04272429 Ry Harris-Foulkes estimate = -1410.04273591 Ry estimated scf accuracy < 0.00111056 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-07, avg # of iterations = 12.6 total cpu time spent up to now is 636.3 secs total energy = -1410.04278981 Ry Harris-Foulkes estimate = -1410.04280973 Ry estimated scf accuracy < 0.00013218 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-08, avg # of iterations = 2.2 total cpu time spent up to now is 669.2 secs total energy = -1410.04277665 Ry Harris-Foulkes estimate = -1410.04283216 Ry estimated scf accuracy < 0.00255032 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 700.0 secs total energy = -1410.04280197 Ry Harris-Foulkes estimate = -1410.04280396 Ry estimated scf accuracy < 0.00004481 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 729.2 secs total energy = -1410.04280233 Ry Harris-Foulkes estimate = -1410.04280290 Ry estimated scf accuracy < 0.00001617 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 758.8 secs total energy = -1410.04280216 Ry Harris-Foulkes estimate = -1410.04280305 Ry estimated scf accuracy < 0.00002565 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 788.0 secs total energy = -1410.04280261 Ry Harris-Foulkes estimate = -1410.04280269 Ry estimated scf accuracy < 0.00000111 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 818.3 secs total energy = -1410.04280251 Ry Harris-Foulkes estimate = -1410.04280276 Ry estimated scf accuracy < 0.00000684 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 848.3 secs total energy = -1410.04280256 Ry Harris-Foulkes estimate = -1410.04280275 Ry estimated scf accuracy < 0.00000685 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 878.4 secs total energy = -1410.04280264 Ry Harris-Foulkes estimate = -1410.04280268 Ry estimated scf accuracy < 0.00000108 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 907.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34931 PWs) bands (ev): -11.5116 -11.5116 -11.3861 -11.3861 -11.3730 -11.3730 -11.3445 -11.3445 -11.3278 -11.3278 -11.3115 -11.3115 -11.3063 -11.3063 -11.2632 -11.2632 -11.2379 -11.2379 -11.1955 -11.1955 -11.1877 -11.1877 -11.1790 -11.1790 -11.1506 -11.1506 -11.1207 -11.1207 -11.1186 -11.1186 -11.0968 -11.0968 -9.0081 -9.0081 -9.0000 -9.0000 -8.9863 -8.9863 -8.9806 -8.9806 -8.9804 -8.9804 -8.9698 -8.9698 -8.9673 -8.9673 -8.9625 -8.9625 -8.2388 -8.2388 -8.2354 -8.2354 -8.2324 -8.2324 -8.2287 -8.2287 -8.2238 -8.2238 -8.2220 -8.2220 -8.2169 -8.2169 -8.2149 -8.2149 -7.0073 -7.0073 -7.0065 -7.0065 -6.9889 -6.9889 -6.9889 -6.9889 -6.9813 -6.9813 -6.9766 -6.9766 -6.9721 -6.9721 -6.9600 -6.9600 -6.9572 -6.9572 -6.9551 -6.9551 -6.9494 -6.9494 -6.9330 -6.9330 -6.0622 -6.0622 -6.0543 -6.0543 -6.0519 -6.0519 -6.0517 -6.0517 -6.0452 -6.0452 -6.0443 -6.0443 -6.0410 -6.0410 -6.0396 -6.0396 -6.0306 -6.0306 -6.0291 -6.0291 -6.0280 -6.0280 -6.0202 -6.0202 -3.3821 -3.3821 -3.2898 -3.2898 -3.1091 -3.1091 -3.0991 -3.0991 -1.9308 -1.9308 -1.7239 -1.7239 -1.3283 -1.3283 -1.0436 -1.0436 -0.3840 -0.3840 -0.2706 -0.2706 -0.1667 -0.1667 -0.0791 -0.0791 -0.0478 -0.0478 -0.0074 -0.0074 0.0874 0.0874 0.1192 0.1192 0.1251 0.1251 0.2179 0.2179 0.4870 0.4870 0.6603 0.6603 0.7677 0.7677 0.8076 0.8076 0.9074 0.9074 0.9339 0.9339 1.0031 1.0031 1.2110 1.2110 1.2301 1.2301 1.2702 1.2702 1.3500 1.3500 1.3702 1.3702 1.3992 1.3992 1.4334 1.4334 1.4898 1.4898 1.4956 1.4956 1.5104 1.5104 1.5916 1.5916 1.5922 1.5922 1.5991 1.5991 1.6694 1.6694 1.7371 1.7371 1.7533 1.7533 1.7656 1.7656 1.8499 1.8499 1.8817 1.8817 1.9254 1.9254 1.9496 1.9496 1.9707 1.9707 2.0235 2.0235 2.1337 2.1337 2.1894 2.1894 2.2068 2.2068 2.3432 2.3432 4.6137 4.6137 4.7264 4.7264 5.4086 5.4086 5.5009 5.5009 6.1304 6.1304 6.1612 6.1612 6.4844 6.4844 6.8041 6.8041 7.0185 7.0185 7.0531 7.0531 7.4540 7.4540 7.5601 7.5601 7.7257 7.7257 7.9720 7.9720 8.2395 8.2395 8.2886 8.2886 8.3266 8.3266 8.6758 8.6758 8.7433 8.7433 8.9638 8.9638 8.9642 8.9642 9.2245 9.2245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2558 ( 34916 PWs) bands (ev): -11.4861 -11.4861 -11.4245 -11.4245 -11.3697 -11.3697 -11.3538 -11.3538 -11.3265 -11.3265 -11.3201 -11.3201 -11.2907 -11.2907 -11.2722 -11.2722 -11.2125 -11.2125 -11.1970 -11.1970 -11.1858 -11.1858 -11.1831 -11.1831 -11.1466 -11.1466 -11.1307 -11.1307 -11.1113 -11.1113 -11.1005 -11.1005 -9.0023 -9.0023 -8.9972 -8.9972 -8.9899 -8.9899 -8.9851 -8.9851 -8.9763 -8.9763 -8.9739 -8.9739 -8.9665 -8.9665 -8.9634 -8.9634 -8.2373 -8.2373 -8.2344 -8.2344 -8.2339 -8.2339 -8.2302 -8.2302 -8.2245 -8.2245 -8.2220 -8.2220 -8.2171 -8.2171 -8.2135 -8.2135 -7.0050 -7.0050 -7.0002 -7.0002 -6.9964 -6.9964 -6.9913 -6.9913 -6.9779 -6.9779 -6.9731 -6.9731 -6.9691 -6.9691 -6.9641 -6.9641 -6.9596 -6.9596 -6.9553 -6.9553 -6.9459 -6.9459 -6.9385 -6.9385 -6.0590 -6.0590 -6.0547 -6.0547 -6.0520 -6.0520 -6.0489 -6.0489 -6.0477 -6.0477 -6.0469 -6.0469 -6.0405 -6.0405 -6.0380 -6.0380 -6.0322 -6.0322 -6.0300 -6.0300 -6.0269 -6.0269 -6.0211 -6.0211 -3.3124 -3.3124 -3.2565 -3.2565 -3.1758 -3.1758 -3.1629 -3.1629 -1.8142 -1.8142 -1.5803 -1.5803 -1.5254 -1.5254 -1.2520 -1.2520 -0.3205 -0.3205 -0.2210 -0.2210 -0.1807 -0.1807 -0.1174 -0.1174 -0.0137 -0.0137 0.0559 0.0559 0.0891 0.0891 0.1539 0.1539 0.2098 0.2098 0.2609 0.2609 0.3563 0.3563 0.6472 0.6472 0.8691 0.8691 0.9334 0.9334 0.9493 0.9493 1.0048 1.0048 1.0586 1.0586 1.1211 1.1211 1.1452 1.1452 1.2117 1.2117 1.2545 1.2545 1.3428 1.3428 1.4082 1.4082 1.4240 1.4240 1.4617 1.4617 1.4895 1.4895 1.5112 1.5112 1.5420 1.5420 1.5896 1.5896 1.5993 1.5993 1.7040 1.7040 1.7324 1.7324 1.7571 1.7571 1.7871 1.7871 1.8386 1.8386 1.8843 1.8843 1.9221 1.9221 1.9453 1.9453 2.0086 2.0086 2.0159 2.0159 2.1089 2.1089 2.1887 2.1887 2.2114 2.2114 2.2496 2.2496 4.7645 4.7645 4.9639 4.9639 5.2112 5.2112 5.3022 5.3022 6.0799 6.0799 6.3979 6.3979 6.5488 6.5488 6.6989 6.6989 7.0246 7.0246 7.2363 7.2363 7.4580 7.4580 7.5362 7.5362 7.7055 7.7055 7.8871 7.8871 7.9823 7.9823 8.2272 8.2272 8.4932 8.4932 8.6810 8.6810 8.7748 8.7748 8.8839 8.8839 9.1226 9.1226 9.2882 9.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2583-0.0000 ( 34924 PWs) bands (ev): -11.4864 -11.4864 -11.4268 -11.4268 -11.3653 -11.3653 -11.3504 -11.3504 -11.3260 -11.3260 -11.3187 -11.3187 -11.2876 -11.2876 -11.2701 -11.2701 -11.2324 -11.2324 -11.2144 -11.2144 -11.1786 -11.1786 -11.1726 -11.1726 -11.1390 -11.1390 -11.1247 -11.1247 -11.1145 -11.1145 -11.1037 -11.1037 -9.0037 -9.0037 -8.9977 -8.9977 -8.9848 -8.9848 -8.9821 -8.9821 -8.9802 -8.9802 -8.9737 -8.9737 -8.9675 -8.9675 -8.9651 -8.9651 -8.2373 -8.2373 -8.2354 -8.2354 -8.2309 -8.2309 -8.2287 -8.2287 -8.2242 -8.2242 -8.2231 -8.2231 -8.2172 -8.2172 -8.2161 -8.2161 -7.0036 -7.0036 -7.0007 -7.0007 -6.9933 -6.9933 -6.9919 -6.9919 -6.9788 -6.9788 -6.9758 -6.9758 -6.9683 -6.9683 -6.9628 -6.9628 -6.9596 -6.9596 -6.9551 -6.9551 -6.9478 -6.9478 -6.9387 -6.9387 -6.0580 -6.0580 -6.0540 -6.0540 -6.0512 -6.0512 -6.0493 -6.0493 -6.0449 -6.0449 -6.0428 -6.0428 -6.0416 -6.0416 -6.0389 -6.0389 -6.0356 -6.0356 -6.0336 -6.0336 -6.0260 -6.0260 -6.0223 -6.0223 -3.3251 -3.3251 -3.2430 -3.2430 -3.1907 -3.1907 -3.1474 -3.1474 -1.8798 -1.8798 -1.7767 -1.7767 -1.2274 -1.2274 -1.0867 -1.0867 -0.3872 -0.3872 -0.2611 -0.2611 -0.2245 -0.2245 -0.1279 -0.1279 -0.0546 -0.0546 0.0235 0.0235 0.1125 0.1125 0.1216 0.1216 0.2090 0.2090 0.2537 0.2537 0.5240 0.5240 0.6719 0.6719 0.7154 0.7154 0.7497 0.7497 0.8439 0.8439 0.8476 0.8476 1.0926 1.0926 1.1466 1.1466 1.2026 1.2026 1.2491 1.2491 1.3057 1.3057 1.3646 1.3646 1.3852 1.3852 1.4276 1.4276 1.4507 1.4507 1.4853 1.4853 1.5407 1.5407 1.5885 1.5885 1.6026 1.6026 1.6141 1.6141 1.6840 1.6840 1.7233 1.7233 1.7497 1.7497 1.7933 1.7933 1.8445 1.8445 1.8819 1.8819 1.9370 1.9370 1.9638 1.9638 2.0505 2.0505 2.0787 2.0787 2.1194 2.1194 2.2214 2.2214 2.2541 2.2541 2.3198 2.3198 4.8426 4.8426 4.8550 4.8550 5.2007 5.2007 5.2896 5.2896 6.1003 6.1003 6.1629 6.1629 6.5558 6.5558 6.7424 6.7424 6.9712 6.9712 7.1588 7.1588 7.3992 7.3992 7.5313 7.5313 7.7655 7.7655 7.8838 7.8838 8.1726 8.1726 8.1823 8.1823 8.4311 8.4311 8.6781 8.6781 8.7057 8.7057 8.8957 8.8957 9.1811 9.1811 9.2649 9.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2583 0.2558 ( 34945 PWs) bands (ev): -11.4638 -11.4638 -11.4195 -11.4195 -11.3956 -11.3956 -11.3705 -11.3705 -11.3245 -11.3245 -11.3210 -11.3210 -11.2879 -11.2879 -11.2676 -11.2676 -11.2171 -11.2171 -11.2028 -11.2028 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0.2120 0.2120 0.3150 0.3150 0.4185 0.4185 0.5448 0.5448 0.8218 0.8218 0.8405 0.8405 0.9247 0.9247 0.9729 0.9729 1.0537 1.0537 1.0747 1.0747 1.1629 1.1629 1.2156 1.2156 1.2744 1.2744 1.3220 1.3220 1.3551 1.3551 1.4323 1.4323 1.4756 1.4756 1.5139 1.5139 1.5576 1.5576 1.5914 1.5914 1.6109 1.6109 1.6711 1.6711 1.7028 1.7028 1.7506 1.7506 1.7772 1.7772 1.8055 1.8055 1.8505 1.8505 1.8889 1.8889 1.9373 1.9373 1.9645 1.9645 1.9980 1.9980 2.0763 2.0763 2.1215 2.1215 2.1721 2.1721 2.2202 2.2202 2.2458 2.2458 4.8697 4.8697 5.0012 5.0012 5.0942 5.0942 5.1766 5.1766 6.0619 6.0619 6.4171 6.4171 6.4958 6.4958 6.7046 6.7046 6.9985 6.9985 7.2377 7.2377 7.4117 7.4117 7.5150 7.5150 7.7086 7.7086 7.9396 7.9396 7.9917 7.9917 8.2876 8.2876 8.4951 8.4951 8.6008 8.6008 8.7248 8.7248 8.8832 8.8832 9.1572 9.1572 9.2100 9.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 34954 PWs) bands (ev): -11.4728 -11.4728 -11.3959 -11.3959 -11.3716 -11.3716 -11.3454 -11.3454 -11.3287 -11.3287 -11.3137 -11.3137 -11.3085 -11.3085 -11.2862 -11.2862 -11.2151 -11.2151 -11.1950 -11.1950 -11.1856 -11.1856 -11.1822 -11.1822 -11.1404 -11.1404 -11.1309 -11.1309 -11.1274 -11.1274 -11.1126 -11.1126 -9.0053 -9.0053 -8.9966 -8.9966 -8.9862 -8.9862 -8.9839 -8.9839 -8.9807 -8.9807 -8.9764 -8.9764 -8.9714 -8.9714 -8.9642 -8.9642 -8.2383 -8.2383 -8.2355 -8.2355 -8.2338 -8.2338 -8.2302 -8.2302 -8.2226 -8.2226 -8.2196 -8.2196 -8.2171 -8.2171 -8.2168 -8.2168 -7.0056 -7.0056 -7.0014 -7.0014 -6.9954 -6.9954 -6.9940 -6.9940 -6.9810 -6.9810 -6.9771 -6.9771 -6.9713 -6.9713 -6.9668 -6.9668 -6.9558 -6.9558 -6.9550 -6.9550 -6.9478 -6.9478 -6.9420 -6.9420 -6.0586 -6.0586 -6.0538 -6.0538 -6.0511 -6.0511 -6.0493 -6.0493 -6.0455 -6.0455 -6.0428 -6.0428 -6.0403 -6.0403 -6.0380 -6.0380 -6.0339 -6.0339 -6.0305 -6.0305 -6.0304 -6.0304 -6.0255 -6.0255 -3.2670 -3.2670 -3.2233 -3.2233 -3.1317 -3.1317 -3.1147 -3.1147 -1.8008 -1.8008 -1.6165 -1.6165 -1.5122 -1.5122 -1.2659 -1.2659 -0.2898 -0.2898 -0.2315 -0.2315 -0.1252 -0.1252 0.0083 0.0083 0.0235 0.0235 0.0672 0.0672 0.1058 0.1058 0.1369 0.1369 0.2770 0.2770 0.3156 0.3156 0.3952 0.3952 0.4695 0.4695 0.7380 0.7380 0.8587 0.8587 0.8934 0.8934 0.9899 0.9899 1.0166 1.0166 1.1528 1.1528 1.1863 1.1863 1.1951 1.1951 1.2295 1.2295 1.2725 1.2725 1.3472 1.3472 1.3643 1.3643 1.4488 1.4488 1.4539 1.4539 1.4844 1.4844 1.5609 1.5609 1.5846 1.5846 1.6310 1.6310 1.6453 1.6453 1.6824 1.6824 1.7260 1.7260 1.7537 1.7537 1.7880 1.7880 1.8067 1.8067 1.8632 1.8632 1.9171 1.9171 1.9738 1.9738 2.0248 2.0248 2.0925 2.0925 2.1781 2.1781 2.2531 2.2531 2.3318 2.3318 4.9031 4.9031 4.9402 4.9402 5.2766 5.2766 5.3513 5.3513 6.3440 6.3440 6.4133 6.4133 6.6313 6.6313 6.7174 6.7174 7.2736 7.2736 7.3753 7.3753 7.6413 7.6413 7.7790 7.7790 7.8275 7.8275 7.8975 7.8975 7.9945 7.9945 8.1547 8.1547 8.3572 8.3572 8.4799 8.4799 8.5734 8.5734 8.7842 8.7842 8.9652 8.9652 9.1167 9.1168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2558 ( 34941 PWs) bands (ev): -11.4542 -11.4542 -11.4145 -11.4145 -11.3643 -11.3643 -11.3513 -11.3513 -11.3341 -11.3341 -11.3251 -11.3251 -11.2977 -11.2977 -11.2872 -11.2872 -11.2095 -11.2095 -11.2011 -11.2011 -11.1859 -11.1859 -11.1777 -11.1777 -11.1467 -11.1467 -11.1317 -11.1317 -11.1234 -11.1234 -11.1078 -11.1078 -9.0055 -9.0055 -8.9995 -8.9995 -8.9881 -8.9881 -8.9844 -8.9844 -8.9783 -8.9783 -8.9747 -8.9747 -8.9695 -8.9695 -8.9643 -8.9643 -8.2378 -8.2378 -8.2362 -8.2362 -8.2337 -8.2337 -8.2315 -8.2315 -8.2230 -8.2230 -8.2196 -8.2196 -8.2175 -8.2175 -8.2146 -8.2146 -7.0040 -7.0040 -7.0013 -7.0013 -6.9965 -6.9965 -6.9946 -6.9946 -6.9835 -6.9835 -6.9783 -6.9783 -6.9711 -6.9711 -6.9657 -6.9657 -6.9570 -6.9570 -6.9551 -6.9551 -6.9449 -6.9449 -6.9408 -6.9408 -6.0577 -6.0577 -6.0551 -6.0551 -6.0520 -6.0520 -6.0497 -6.0497 -6.0473 -6.0473 -6.0449 -6.0449 -6.0399 -6.0399 -6.0356 -6.0356 -6.0335 -6.0335 -6.0299 -6.0299 -6.0279 -6.0279 -6.0262 -6.0262 -3.2250 -3.2250 -3.2092 -3.2092 -3.1665 -3.1665 -3.1455 -3.1455 -1.7323 -1.7323 -1.5883 -1.5883 -1.5306 -1.5306 -1.3554 -1.3554 -0.3071 -0.3071 -0.1915 -0.1915 -0.1259 -0.1259 -0.0447 -0.0447 0.0525 0.0525 0.0866 0.0866 0.1342 0.1342 0.1870 0.1870 0.2338 0.2338 0.2581 0.2581 0.3622 0.3622 0.4463 0.4463 0.8056 0.8056 0.8736 0.8736 0.9038 0.9038 0.9511 0.9511 1.0188 1.0188 1.0855 1.0855 1.1565 1.1565 1.1771 1.1771 1.2896 1.2896 1.3000 1.3000 1.3643 1.3643 1.4100 1.4100 1.4361 1.4361 1.4654 1.4654 1.4829 1.4829 1.5435 1.5435 1.5697 1.5697 1.6250 1.6250 1.6568 1.6568 1.6783 1.6783 1.7103 1.7103 1.7579 1.7579 1.7798 1.7798 1.8017 1.8017 1.8989 1.8989 1.9236 1.9236 1.9778 1.9778 2.0595 2.0595 2.0934 2.0934 2.1726 2.1726 2.2805 2.2805 2.3009 2.3009 4.9757 4.9757 5.1023 5.1023 5.2042 5.2042 5.2622 5.2622 6.2584 6.2584 6.4166 6.4166 6.5262 6.5262 6.7450 6.7450 7.2529 7.2529 7.4072 7.4072 7.5293 7.5293 7.5865 7.5865 7.8032 7.8032 7.9811 7.9811 8.1790 8.1790 8.2833 8.2833 8.4147 8.4147 8.4815 8.4815 8.5407 8.5407 8.7219 8.7219 8.8884 8.8884 9.1162 9.1162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2583-0.0000 ( 34969 PWs) bands (ev): -11.4515 -11.4515 -11.4028 -11.4028 -11.3837 -11.3837 -11.3577 -11.3577 -11.3269 -11.3269 -11.3185 -11.3185 -11.2982 -11.2982 -11.2894 -11.2894 -11.2130 -11.2130 -11.2024 -11.2024 -11.1874 -11.1874 -11.1767 -11.1767 -11.1372 -11.1372 -11.1296 -11.1296 -11.1226 -11.1226 -11.1150 -11.1150 -9.0009 -9.0009 -8.9946 -8.9946 -8.9879 -8.9879 -8.9850 -8.9850 -8.9814 -8.9814 -8.9751 -8.9751 -8.9729 -8.9729 -8.9668 -8.9668 -8.2366 -8.2366 -8.2347 -8.2347 -8.2329 -8.2329 -8.2304 -8.2304 -8.2227 -8.2227 -8.2211 -8.2211 -8.2179 -8.2179 -8.2174 -8.2174 -7.0027 -7.0027 -6.9999 -6.9999 -6.9959 -6.9959 -6.9935 -6.9935 -6.9795 -6.9795 -6.9773 -6.9773 -6.9704 -6.9704 -6.9674 -6.9674 -6.9580 -6.9580 -6.9532 -6.9532 -6.9507 -6.9507 -6.9451 -6.9451 -6.0549 -6.0549 -6.0519 -6.0519 -6.0493 -6.0493 -6.0485 -6.0485 -6.0444 -6.0444 -6.0433 -6.0433 -6.0423 -6.0423 -6.0386 -6.0386 -6.0358 -6.0358 -6.0332 -6.0332 -6.0297 -6.0297 -6.0273 -6.0273 -3.2385 -3.2385 -3.1962 -3.1962 -3.1716 -3.1716 -3.1418 -3.1418 -1.7507 -1.7507 -1.6583 -1.6583 -1.4263 -1.4263 -1.3032 -1.3032 -0.2801 -0.2801 -0.2453 -0.2453 -0.1776 -0.1776 -0.1491 -0.1491 0.0264 0.0264 0.0547 0.0547 0.1288 0.1288 0.2146 0.2146 0.2346 0.2346 0.3010 0.3010 0.3445 0.3445 0.4301 0.4301 0.8482 0.8482 0.9142 0.9142 0.9542 0.9542 1.0277 1.0277 1.0621 1.0621 1.1420 1.1420 1.1598 1.1598 1.2181 1.2181 1.2606 1.2606 1.2833 1.2833 1.3302 1.3302 1.3680 1.3680 1.3925 1.3925 1.4633 1.4633 1.5030 1.5030 1.5192 1.5192 1.5646 1.5646 1.6382 1.6382 1.6589 1.6589 1.6993 1.6993 1.7270 1.7270 1.7483 1.7483 1.7716 1.7716 1.8186 1.8186 1.8707 1.8707 1.9319 1.9319 1.9802 1.9802 2.0493 2.0493 2.0818 2.0818 2.1682 2.1682 2.2295 2.2295 2.2878 2.2878 5.0292 5.0292 5.0437 5.0437 5.2120 5.2120 5.2755 5.2755 6.3029 6.3029 6.3904 6.3904 6.6167 6.6167 6.7038 6.7038 7.2544 7.2544 7.4424 7.4424 7.5382 7.5382 7.6747 7.6747 7.7648 7.7648 7.8440 7.8440 8.0383 8.0383 8.1395 8.1395 8.4320 8.4320 8.5049 8.5049 8.5936 8.5936 8.6881 8.6881 9.0990 9.0990 9.1177 9.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2583 0.2558 ( 34960 PWs) bands (ev): -11.4358 -11.4358 -11.4042 -11.4042 -11.3862 -11.3862 -11.3660 -11.3660 -11.3330 -11.3330 -11.3239 -11.3239 -11.2978 -11.2978 -11.2862 -11.2862 -11.2136 -11.2136 -11.2016 -11.2016 -11.1880 -11.1880 -11.1766 -11.1766 -11.1425 -11.1425 -11.1313 -11.1313 -11.1184 -11.1184 -11.1075 -11.1075 -9.0026 -9.0026 -8.9968 -8.9968 -8.9923 -8.9923 -8.9853 -8.9853 -8.9798 -8.9798 -8.9740 -8.9740 -8.9676 -8.9676 -8.9656 -8.9656 -8.2362 -8.2362 -8.2349 -8.2349 -8.2334 -8.2334 -8.2314 -8.2314 -8.2235 -8.2235 -8.2202 -8.2202 -8.2190 -8.2190 -8.2152 -8.2152 -7.0049 -7.0049 -7.0023 -7.0023 -6.9942 -6.9942 -6.9916 -6.9916 -6.9809 -6.9809 -6.9773 -6.9773 -6.9731 -6.9731 -6.9684 -6.9684 -6.9585 -6.9585 -6.9532 -6.9532 -6.9461 -6.9461 -6.9419 -6.9419 -6.0546 -6.0546 -6.0527 -6.0527 -6.0509 -6.0509 -6.0487 -6.0487 -6.0461 -6.0461 -6.0449 -6.0449 -6.0407 -6.0407 -6.0383 -6.0383 -6.0356 -6.0356 -6.0312 -6.0312 -6.0292 -6.0292 -6.0263 -6.0263 -3.2636 -3.2636 -3.2579 -3.2579 -3.1161 -3.1161 -3.1105 -3.1105 -1.6831 -1.6831 -1.5801 -1.5801 -1.5032 -1.5032 -1.3880 -1.3880 -0.3610 -0.3610 -0.3075 -0.3075 -0.0715 -0.0715 -0.0367 -0.0367 0.0147 0.0147 0.0547 0.0547 0.1053 0.1053 0.1688 0.1688 0.2431 0.2431 0.3032 0.3032 0.3788 0.3788 0.4528 0.4528 0.7794 0.7794 0.8473 0.8473 0.9405 0.9405 1.0135 1.0135 1.0573 1.0573 1.0873 1.0873 1.1445 1.1445 1.2110 1.2110 1.2467 1.2467 1.2877 1.2877 1.3333 1.3333 1.3802 1.3802 1.4249 1.4249 1.4599 1.4599 1.5155 1.5155 1.5336 1.5336 1.5841 1.5841 1.6483 1.6483 1.6651 1.6651 1.6985 1.6985 1.7191 1.7191 1.7576 1.7576 1.7916 1.7916 1.8552 1.8552 1.8913 1.8913 1.9432 1.9432 1.9880 1.9880 2.0561 2.0561 2.1097 2.1097 2.1923 2.1923 2.2535 2.2535 2.2963 2.2963 4.8503 4.8503 4.9287 4.9287 5.3796 5.3796 5.4136 5.4136 6.2344 6.2344 6.4078 6.4078 6.5028 6.5028 6.7289 6.7289 7.2428 7.2428 7.4044 7.4044 7.4637 7.4637 7.5153 7.5153 7.7721 7.7721 7.9754 7.9754 8.1199 8.1199 8.2667 8.2667 8.4552 8.4552 8.5108 8.5108 8.5487 8.5487 8.6950 8.6950 9.0148 9.0148 9.1393 9.1393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2583-0.2558 ( 34945 PWs) bands (ev): -11.4638 -11.4638 -11.4195 -11.4195 -11.3956 -11.3956 -11.3705 -11.3705 -11.3245 -11.3245 -11.3210 -11.3210 -11.2879 -11.2879 -11.2676 -11.2676 -11.2171 -11.2171 -11.2028 -11.2028 -11.1796 -11.1796 -11.1772 -11.1772 -11.1388 -11.1388 -11.1277 -11.1277 -11.1119 -11.1119 -11.1061 -11.1061 -8.9991 -8.9991 -8.9945 -8.9945 -8.9890 -8.9890 -8.9859 -8.9859 -8.9807 -8.9807 -8.9722 -8.9722 -8.9686 -8.9686 -8.9643 -8.9643 -8.2361 -8.2361 -8.2338 -8.2338 -8.2324 -8.2324 -8.2301 -8.2301 -8.2256 -8.2256 -8.2229 -8.2229 -8.2182 -8.2182 -8.2137 -8.2137 -7.0039 -7.0039 -6.9998 -6.9998 -6.9967 -6.9967 -6.9917 -6.9917 -6.9746 -6.9746 -6.9699 -6.9699 -6.9683 -6.9683 -6.9647 -6.9647 -6.9586 -6.9586 -6.9541 -6.9541 -6.9505 -6.9505 -6.9432 -6.9432 -6.0549 -6.0549 -6.0516 -6.0516 -6.0505 -6.0505 -6.0488 -6.0488 -6.0465 -6.0465 -6.0457 -6.0457 -6.0422 -6.0422 -6.0410 -6.0410 -6.0349 -6.0349 -6.0323 -6.0323 -6.0286 -6.0286 -6.0211 -6.0211 -3.2840 -3.2840 -3.2372 -3.2372 -3.2122 -3.2122 -3.1945 -3.1945 -1.7503 -1.7503 -1.6332 -1.6332 -1.4368 -1.4368 -1.3008 -1.3008 -0.3055 -0.3055 -0.2038 -0.2038 -0.1483 -0.1483 -0.0895 -0.0895 -0.0421 -0.0421 -0.0052 -0.0052 0.0619 0.0619 0.0944 0.0944 0.2120 0.2120 0.3150 0.3150 0.4185 0.4185 0.5448 0.5448 0.8218 0.8218 0.8405 0.8405 0.9247 0.9247 0.9729 0.9729 1.0537 1.0537 1.0747 1.0747 1.1629 1.1629 1.2156 1.2156 1.2744 1.2744 1.3220 1.3220 1.3551 1.3551 1.4323 1.4323 1.4756 1.4756 1.5139 1.5139 1.5576 1.5576 1.5914 1.5914 1.6109 1.6109 1.6711 1.6711 1.7028 1.7028 1.7506 1.7506 1.7772 1.7772 1.8055 1.8055 1.8505 1.8505 1.8889 1.8889 1.9373 1.9373 1.9645 1.9645 1.9980 1.9980 2.0763 2.0763 2.1215 2.1215 2.1721 2.1721 2.2202 2.2202 2.2458 2.2458 4.8697 4.8697 5.0012 5.0012 5.0942 5.0942 5.1766 5.1766 6.0619 6.0619 6.4171 6.4171 6.4958 6.4958 6.7046 6.7046 6.9985 6.9985 7.2377 7.2377 7.4117 7.4117 7.5150 7.5150 7.7086 7.7086 7.9396 7.9396 7.9917 7.9917 8.2876 8.2876 8.4951 8.4951 8.6008 8.6008 8.7248 8.7248 8.8832 8.8832 9.1572 9.1572 9.2100 9.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2583-0.2558 ( 34960 PWs) bands (ev): -11.4358 -11.4358 -11.4042 -11.4042 -11.3862 -11.3862 -11.3660 -11.3660 -11.3330 -11.3330 -11.3239 -11.3239 -11.2978 -11.2978 -11.2862 -11.2862 -11.2136 -11.2136 -11.2016 -11.2016 -11.1880 -11.1880 -11.1766 -11.1766 -11.1425 -11.1425 -11.1313 -11.1313 -11.1184 -11.1184 -11.1075 -11.1075 -9.0026 -9.0026 -8.9968 -8.9968 -8.9923 -8.9923 -8.9853 -8.9853 -8.9798 -8.9798 -8.9740 -8.9740 -8.9676 -8.9676 -8.9656 -8.9656 -8.2362 -8.2362 -8.2349 -8.2349 -8.2334 -8.2334 -8.2314 -8.2314 -8.2235 -8.2235 -8.2202 -8.2202 -8.2190 -8.2190 -8.2152 -8.2152 -7.0049 -7.0049 -7.0023 -7.0023 -6.9942 -6.9942 -6.9916 -6.9916 -6.9809 -6.9809 -6.9773 -6.9773 -6.9731 -6.9731 -6.9684 -6.9684 -6.9585 -6.9585 -6.9532 -6.9532 -6.9461 -6.9461 -6.9419 -6.9419 -6.0546 -6.0546 -6.0527 -6.0527 -6.0509 -6.0509 -6.0487 -6.0487 -6.0461 -6.0461 -6.0449 -6.0449 -6.0407 -6.0407 -6.0383 -6.0383 -6.0356 -6.0356 -6.0312 -6.0312 -6.0292 -6.0292 -6.0263 -6.0263 -3.2636 -3.2636 -3.2579 -3.2579 -3.1161 -3.1161 -3.1105 -3.1105 -1.6831 -1.6831 -1.5801 -1.5801 -1.5032 -1.5032 -1.3880 -1.3880 -0.3610 -0.3610 -0.3075 -0.3075 -0.0715 -0.0715 -0.0367 -0.0367 0.0147 0.0147 0.0547 0.0547 0.1053 0.1053 0.1688 0.1688 0.2431 0.2431 0.3032 0.3032 0.3788 0.3788 0.4528 0.4528 0.7794 0.7794 0.8473 0.8473 0.9405 0.9405 1.0135 1.0135 1.0573 1.0573 1.0873 1.0873 1.1445 1.1445 1.2110 1.2110 1.2467 1.2467 1.2877 1.2877 1.3333 1.3333 1.3802 1.3802 1.4249 1.4249 1.4599 1.4599 1.5155 1.5155 1.5336 1.5336 1.5841 1.5841 1.6483 1.6483 1.6651 1.6651 1.6985 1.6985 1.7191 1.7191 1.7576 1.7576 1.7916 1.7916 1.8552 1.8552 1.8913 1.8913 1.9432 1.9432 1.9880 1.9880 2.0561 2.0561 2.1097 2.1097 2.1923 2.1923 2.2535 2.2535 2.2963 2.2963 4.8503 4.8503 4.9287 4.9287 5.3796 5.3796 5.4136 5.4136 6.2344 6.2344 6.4078 6.4078 6.5028 6.5028 6.7289 6.7289 7.2428 7.2428 7.4044 7.4044 7.4637 7.4637 7.5153 7.5153 7.7721 7.7721 7.9754 7.9754 8.1199 8.1199 8.2667 8.2667 8.4552 8.4552 8.5108 8.5108 8.5487 8.5487 8.6950 8.6950 9.0148 9.0148 9.1393 9.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1019 ev ! total energy = -1410.04280266 Ry Harris-Foulkes estimate = -1410.04280266 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -500.67056030 Ry hartree contribution = 358.56080777 Ry xc contribution = -396.69435209 Ry ewald contribution = -871.23869804 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file TlBr2.save init_run : 17.08s CPU 12.65s WALL ( 1 calls) electrons : 1172.91s CPU 893.70s WALL ( 1 calls) Called by init_run: wfcinit : 14.51s CPU 11.00s WALL ( 1 calls) potinit : 0.27s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 885.39s CPU 740.77s WALL ( 25 calls) sum_band : 267.33s CPU 140.98s WALL ( 25 calls) v_of_rho : 0.86s CPU 0.45s WALL ( 25 calls) v_h : 0.06s CPU 0.04s WALL ( 25 calls) v_xc : 0.80s CPU 0.41s WALL ( 25 calls) newd : 17.99s CPU 10.82s WALL ( 25 calls) mix_rho : 1.17s CPU 0.60s WALL ( 25 calls) Called by c_bands: init_us_2 : 4.78s CPU 2.50s WALL ( 510 calls) cegterg : 829.26s CPU 711.24s WALL ( 250 calls) Called by sum_band: sum_band:bec : 11.49s CPU 5.82s WALL ( 250 calls) addusdens : 11.77s CPU 8.17s WALL ( 25 calls) Called by *egterg: h_psi : 480.01s CPU 368.16s WALL ( 1125 calls) s_psi : 56.93s CPU 56.82s WALL ( 1125 calls) g_psi : 1.52s CPU 1.57s WALL ( 865 calls) cdiaghg : 134.13s CPU 135.89s WALL ( 1105 calls) cegterg:over : 53.85s CPU 53.81s WALL ( 865 calls) cegterg:upda : 43.30s CPU 45.03s WALL ( 865 calls) cegterg:last : 21.23s CPU 21.32s WALL ( 250 calls) cdiaghg:chol : 9.19s CPU 9.38s WALL ( 1105 calls) cdiaghg:inve : 6.78s CPU 6.95s WALL ( 1105 calls) cdiaghg:para : 13.62s CPU 13.61s WALL ( 2210 calls) Called by h_psi: h_psi:vloc : 371.60s CPU 260.85s WALL ( 1125 calls) h_psi:vnl : 103.60s CPU 103.74s WALL ( 1125 calls) add_vuspsi : 51.82s CPU 51.85s WALL ( 1125 calls) General routines calbec : 114.52s CPU 83.88s WALL ( 1375 calls) fft : 3.10s CPU 1.59s WALL ( 769 calls) ffts : 0.62s CPU 0.36s WALL ( 200 calls) fftw : 511.18s CPU 326.46s WALL ( 735800 calls) interpolate : 1.20s CPU 0.63s WALL ( 200 calls) Parallel routines fft_scatter : 136.70s CPU 105.73s WALL ( 736769 calls) PWSCF : 20m 3.75s CPU 15m23.47s WALL This run was terminated on: 0:40:15 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=