Program PWSCF v.5.1.1 starts on 28Jun2015 at 1:52:17 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 18 5 4009 1314 215 Max 40 19 6 4024 1355 230 Sum 1895 911 275 192643 64207 10717 bravais-lattice index = 14 lattice parameter (alat) = 7.8333 a.u. unit-cell volume = 1343.8269 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 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)= 7.833330 celldm(2)= 1.000000 celldm(3)= 3.003459 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.365388 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.365388 0.930855 0.000000 ) a(3) = ( 0.000000 0.000000 3.003459 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.392529 -0.000000 ) b(2) = ( 0.000000 1.074281 -0.000000 ) b(3) = ( 0.000000 0.000000 0.332949 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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: /home/autes/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 Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.5017297 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1109831), wk = 0.0185185 k( 3) = ( 0.0000000 0.1790468 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1790468 0.1109831), wk = 0.0370370 k( 5) = ( 0.0000000 0.3580935 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3580935 0.1109831), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5371403 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5371403 0.1109831), wk = 0.0185185 k( 9) = ( 0.1666667 0.0654215 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0654215 0.1109831), wk = 0.0370370 k( 11) = ( 0.1666667 0.2444682 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.2444682 0.1109831), wk = 0.0370370 k( 13) = ( 0.1666667 0.4235150 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.4235150 0.1109831), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4717188 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4717188 0.1109831), wk = 0.0370370 k( 17) = ( 0.1666667 -0.2926721 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.2926721 0.1109831), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1136253 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1136253 0.1109831), wk = 0.0370370 k( 21) = ( 0.3333333 0.1308429 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.1308429 0.1109831), wk = 0.0370370 k( 23) = ( 0.3333333 0.3098897 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.3098897 0.1109831), wk = 0.0370370 k( 25) = ( 0.3333333 0.4889365 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.4889365 0.1109831), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4062974 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4062974 0.1109831), wk = 0.0370370 k( 29) = ( 0.3333333 -0.2272506 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2272506 0.1109831), wk = 0.0370370 k( 31) = ( 0.3333333 -0.0482038 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.0482038 0.1109831), wk = 0.0370370 k( 33) = ( -0.5000000 -0.1962644 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.1962644 0.1109831), wk = 0.0185185 k( 35) = ( -0.5000000 -0.0172176 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 -0.0172176 0.1109831), wk = 0.0370370 k( 37) = ( -0.5000000 0.1618291 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.1618291 0.1109831), wk = 0.0370370 k( 39) = ( -0.5000000 -0.7334047 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.7334047 0.1109831), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 192643 G-vectors FFT dimensions: ( 54, 54, 160) Smooth grid: 64207 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 380, 62) NL pseudopotentials 0.36 Mb ( 190, 124) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4020) G-vector shells 0.02 Mb ( 1992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 380, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 51.99974, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 43.7 secs per-process dynamical memory: 50.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 2.9 total cpu time spent up to now is 77.7 secs total energy = -318.80614650 Ry Harris-Foulkes estimate = -318.92211225 Ry estimated scf accuracy < 0.26546014 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 2.3 total cpu time spent up to now is 94.0 secs total energy = -318.84237546 Ry Harris-Foulkes estimate = -318.84906430 Ry estimated scf accuracy < 0.02584246 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-05, avg # of iterations = 6.8 total cpu time spent up to now is 119.3 secs total energy = -318.84700161 Ry Harris-Foulkes estimate = -318.84873074 Ry estimated scf accuracy < 0.00817008 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 2.7 total cpu time spent up to now is 133.9 secs total energy = -318.84727352 Ry Harris-Foulkes estimate = -318.84752118 Ry estimated scf accuracy < 0.00155495 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 5.9 total cpu time spent up to now is 155.0 secs total energy = -318.84748172 Ry Harris-Foulkes estimate = -318.84750145 Ry estimated scf accuracy < 0.00009314 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 4.3 total cpu time spent up to now is 180.6 secs total energy = -318.84753745 Ry Harris-Foulkes estimate = -318.84754603 Ry estimated scf accuracy < 0.00001933 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 196.1 secs total energy = -318.84754034 Ry Harris-Foulkes estimate = -318.84754182 Ry estimated scf accuracy < 0.00000399 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-09, avg # of iterations = 3.5 total cpu time spent up to now is 215.2 secs total energy = -318.84754098 Ry Harris-Foulkes estimate = -318.84754147 Ry estimated scf accuracy < 0.00000118 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 231.2 secs total energy = -318.84754110 Ry Harris-Foulkes estimate = -318.84754116 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 4.0 total cpu time spent up to now is 255.1 secs total energy = -318.84754116 Ry Harris-Foulkes estimate = -318.84754118 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 272.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8023 PWs) bands (ev): -11.2105 -11.2105 -11.0308 -11.0308 -10.8300 -10.8300 -10.6190 -10.6190 -4.0774 -4.0774 -4.0356 -4.0356 -3.5879 -3.5879 -3.5829 -3.5829 -2.6588 -2.6588 -2.5603 -2.5603 -2.0471 -2.0471 -2.0304 -2.0304 -1.6754 -1.6754 -1.6624 -1.6624 -0.6481 -0.6481 -0.4089 -0.4089 0.6621 0.6621 1.1711 1.1711 1.8290 1.8290 2.0234 2.0234 2.1501 2.1501 2.2471 2.2471 2.2986 2.2986 2.4686 2.4686 2.5966 2.5966 2.6346 2.6346 4.8570 4.8570 5.9696 5.9696 7.4635 7.4635 7.5581 7.5581 9.0964 9.0964 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 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 0.1110 ( 8015 PWs) bands (ev): -11.1794 -11.1794 -11.0976 -11.0976 -10.7554 -10.7554 -10.6580 -10.6580 -4.0664 -4.0664 -4.0455 -4.0455 -3.5866 -3.5866 -3.5841 -3.5841 -2.6345 -2.6345 -2.5851 -2.5851 -2.0435 -2.0435 -2.0352 -2.0352 -1.6725 -1.6725 -1.6661 -1.6661 -0.6075 -0.6075 -0.4945 -0.4945 0.8401 0.8401 1.0920 1.0920 1.8625 1.8625 1.9876 1.9876 2.1419 2.1419 2.1962 2.1962 2.2948 2.2948 2.3458 2.3458 2.6438 2.6438 2.6714 2.6714 5.1367 5.1367 5.6797 5.6797 7.5157 7.5157 7.5646 7.5646 9.1230 9.1257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1790-0.0000 ( 8015 PWs) bands (ev): -11.1512 -11.1512 -10.9876 -10.9876 -10.8111 -10.8111 -10.6233 -10.6232 -4.0578 -4.0548 -4.0167 -4.0137 -3.5700 -3.5698 -3.5674 -3.5672 -2.6292 -2.6245 -2.5460 -2.5410 -2.0325 -2.0315 -2.0148 -2.0127 -1.6689 -1.6665 -1.6573 -1.6553 -0.6664 -0.6597 -0.5690 -0.5636 0.6158 0.6272 1.0195 1.0603 1.6087 1.6271 1.7059 1.7477 1.8466 1.9059 2.0789 2.1005 2.1247 2.1396 2.3695 2.4120 2.4426 2.4744 2.6353 2.6423 5.3015 5.3086 5.9273 5.9337 7.9313 7.9586 8.0530 8.0750 8.9505 8.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1790 0.1110 ( 8012 PWs) bands (ev): -11.1229 -11.1229 -11.0486 -11.0486 -10.7441 -10.7441 -10.6577 -10.6576 -4.0469 -4.0453 -4.0256 -4.0241 -3.5694 -3.5693 -3.5679 -3.5677 -2.6088 -2.6058 -2.5658 -2.5634 -2.0311 -2.0306 -2.0157 -2.0148 -1.6681 -1.6669 -1.6572 -1.6561 -0.6473 -0.6403 -0.5992 -0.5925 0.7216 0.7291 0.9270 0.9445 1.6315 1.6399 1.7223 1.7688 1.8225 1.9122 2.0037 2.0277 2.1658 2.2019 2.3548 2.3782 2.5025 2.5271 2.5960 2.6087 5.4541 5.4576 5.7646 5.7680 7.9698 7.9834 8.0492 8.0592 8.9598 9.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3581-0.0000 ( 8023 PWs) bands (ev): -11.0199 -11.0199 -10.9010 -10.9010 -10.7710 -10.7709 -10.6405 -10.6405 -4.0190 -4.0142 -3.9872 -3.9824 -3.5344 -3.5322 -3.5293 -3.5270 -2.6034 -2.5956 -2.5494 -2.5412 -1.9866 -1.9834 -1.9648 -1.9621 -1.6398 -1.6360 -1.6253 -1.6220 -0.7808 -0.7747 -0.6125 -0.6076 0.4147 0.4268 0.5978 0.6095 0.7919 0.8232 1.0669 1.0930 1.6905 1.7284 2.0083 2.0410 2.1023 2.1265 2.2445 2.3065 2.4608 2.4836 2.6296 2.6957 5.5380 5.5707 5.8353 5.8710 7.9485 7.9885 8.2605 8.2949 9.2916 9.3570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3581 0.1110 ( 8029 PWs) bands (ev): -10.9990 -10.9990 -10.9447 -10.9447 -10.7244 -10.7243 -10.6643 -10.6642 -4.0111 -4.0073 -3.9939 -3.9901 -3.5327 -3.5315 -3.5300 -3.5289 -2.5913 -2.5836 -2.5623 -2.5548 -1.9864 -1.9846 -1.9640 -1.9613 -1.6382 -1.6362 -1.6256 -1.6237 -0.7431 -0.7393 -0.6593 -0.6555 0.4642 0.4671 0.6224 0.6300 0.7894 0.8115 0.9881 1.0101 1.7597 1.8028 1.9309 1.9515 2.1282 2.1618 2.2504 2.2977 2.5046 2.5391 2.6124 2.6442 5.6106 5.6277 5.7621 5.7798 8.0420 8.0753 8.2161 8.2298 9.3221 9.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5371 0.0000 ( 8030 PWs) bands (ev): -10.9420 -10.9420 -10.8594 -10.8594 -10.7484 -10.7484 -10.6585 -10.6585 -3.9983 -3.9983 -3.9775 -3.9775 -3.5116 -3.5116 -3.5069 -3.5069 -2.6061 -2.6061 -2.5670 -2.5670 -1.9577 -1.9577 -1.9436 -1.9436 -1.5985 -1.5985 -1.5915 -1.5915 -0.6849 -0.6849 -0.6336 -0.6336 0.1880 0.1880 0.3236 0.3236 0.5337 0.5337 0.7135 0.7135 1.7482 1.7482 1.8897 1.8897 2.1622 2.1622 2.2635 2.2635 2.5354 2.5354 2.6841 2.6841 5.4459 5.4459 5.7513 5.7513 7.9230 7.9230 8.1869 8.1869 9.4626 9.4626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5371 0.1110 ( 8038 PWs) bands (ev): -10.9270 -10.9270 -10.8886 -10.8886 -10.7174 -10.7174 -10.6753 -10.6753 -3.9971 -3.9891 -3.9867 -3.9787 -3.5107 -3.5102 -3.5083 -3.5079 -2.6041 -2.5885 -2.5847 -2.5688 -1.9637 -1.9575 -1.9433 -1.9352 -1.6034 -1.6004 -1.5895 -1.5856 -0.6711 -0.6525 -0.6438 -0.6217 0.1088 0.1195 0.1859 0.2056 0.6618 0.7012 0.7505 0.7976 1.8527 1.8997 1.9003 1.9276 2.0460 2.0890 2.1423 2.2160 2.5036 2.5859 2.6046 2.6581 5.5519 5.5624 5.7091 5.7176 7.9452 7.9853 8.0909 8.1195 9.4383 9.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0654-0.0000 ( 8015 PWs) bands (ev): -11.1512 -11.1512 -10.9876 -10.9876 -10.8111 -10.8111 -10.6233 -10.6232 -4.0578 -4.0548 -4.0167 -4.0137 -3.5700 -3.5698 -3.5674 -3.5672 -2.6292 -2.6245 -2.5460 -2.5410 -2.0325 -2.0315 -2.0148 -2.0127 -1.6689 -1.6665 -1.6573 -1.6553 -0.6664 -0.6597 -0.5690 -0.5636 0.6158 0.6272 1.0195 1.0603 1.6087 1.6271 1.7059 1.7477 1.8466 1.9059 2.0789 2.1005 2.1247 2.1396 2.3695 2.4120 2.4426 2.4744 2.6353 2.6423 5.3015 5.3086 5.9273 5.9337 7.9313 7.9586 8.0530 8.0750 8.9506 8.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0654 0.1110 ( 8012 PWs) bands (ev): -11.1229 -11.1229 -11.0486 -11.0486 -10.7441 -10.7441 -10.6577 -10.6576 -4.0469 -4.0453 -4.0256 -4.0241 -3.5694 -3.5693 -3.5679 -3.5677 -2.6088 -2.6058 -2.5658 -2.5634 -2.0311 -2.0306 -2.0157 -2.0148 -1.6681 -1.6669 -1.6572 -1.6561 -0.6473 -0.6403 -0.5992 -0.5925 0.7216 0.7291 0.9270 0.9445 1.6315 1.6399 1.7223 1.7688 1.8225 1.9122 2.0037 2.0277 2.1658 2.2019 2.3548 2.3782 2.5025 2.5271 2.5960 2.6087 5.4541 5.4576 5.7646 5.7680 7.9698 7.9834 8.0492 8.0592 8.9598 9.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2445-0.0000 ( 7998 PWs) bands (ev): -11.0777 -11.0777 -10.9418 -10.9418 -10.7791 -10.7791 -10.6270 -10.6270 -4.0337 -4.0325 -3.9964 -3.9947 -3.5486 -3.5472 -3.5457 -3.5441 -2.5960 -2.5913 -2.5309 -2.5261 -2.0271 -2.0242 -2.0120 -2.0067 -1.6414 -1.6344 -1.6301 -1.6247 -0.7301 -0.7288 -0.6657 -0.6615 0.5408 0.5529 0.8737 0.9015 1.3221 1.3751 1.4359 1.5350 1.6192 1.6992 1.7745 1.8597 2.0185 2.0647 2.1903 2.1986 2.2635 2.3276 2.4021 2.4080 5.7163 5.7298 5.9010 5.9146 8.4075 8.4242 8.5097 8.5215 9.1306 9.1508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2445 0.1110 ( 8014 PWs) bands (ev): -11.0536 -11.0536 -10.9912 -10.9911 -10.7257 -10.7257 -10.6551 -10.6551 -4.0252 -4.0247 -4.0042 -4.0033 -3.5480 -3.5473 -3.5455 -3.5447 -2.5821 -2.5790 -2.5441 -2.5425 -2.0269 -2.0255 -2.0098 -2.0071 -1.6393 -1.6359 -1.6287 -1.6260 -0.7156 -0.7139 -0.6805 -0.6794 0.6181 0.6202 0.7840 0.8020 1.3387 1.3596 1.4697 1.5296 1.7160 1.7765 1.7920 1.8771 1.9069 1.9645 2.0818 2.0818 2.3281 2.3516 2.4889 2.4907 5.7616 5.7683 5.8557 5.8627 8.3954 8.4020 8.5025 8.5063 9.1644 9.1831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4235-0.0000 ( 8028 PWs) bands (ev): -10.9547 -10.9547 -10.8680 -10.8680 -10.7394 -10.7394 -10.6466 -10.6466 -3.9886 -3.9867 -3.9623 -3.9599 -3.5239 -3.5222 -3.5205 -3.5183 -2.5650 -2.5571 -2.5285 -2.5203 -1.9818 -1.9800 -1.9667 -1.9635 -1.6338 -1.6292 -1.6223 -1.6192 -0.8000 -0.7947 -0.6770 -0.6704 0.3802 0.3889 0.4823 0.4832 0.7882 0.8251 0.9609 1.0011 1.4564 1.5502 1.6451 1.7305 1.8756 1.9766 2.0209 2.0896 2.2367 2.2650 2.5920 2.5985 5.7324 5.7476 5.9217 5.9376 8.3652 8.3793 8.5277 8.5498 9.4716 9.5650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4235 0.1110 ( 8037 PWs) bands (ev): -10.9386 -10.9386 -10.8979 -10.8979 -10.7080 -10.7079 -10.6642 -10.6642 -3.9839 -3.9812 -3.9676 -3.9649 -3.5232 -3.5219 -3.5207 -3.5191 -2.5584 -2.5514 -2.5341 -2.5283 -1.9829 -1.9803 -1.9652 -1.9618 -1.6330 -1.6287 -1.6236 -1.6195 -0.7706 -0.7678 -0.7090 -0.7056 0.4140 0.4312 0.5392 0.5520 0.6927 0.7460 0.8698 0.9042 1.5490 1.5786 1.7196 1.7558 1.9111 1.9339 2.0642 2.1154 2.2519 2.3045 2.4960 2.5164 5.7802 5.7938 5.8750 5.8926 8.4011 8.4412 8.4842 8.5425 9.5175 9.5781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4717 0.0000 ( 8033 PWs) bands (ev): -10.9076 -10.9075 -10.8338 -10.8338 -10.7397 -10.7396 -10.6606 -10.6606 -3.9713 -3.9648 -3.9506 -3.9441 -3.5212 -3.5186 -3.5173 -3.5149 -2.5691 -2.5601 -2.5374 -2.5268 -1.9588 -1.9509 -1.9469 -1.9384 -1.6320 -1.6283 -1.6273 -1.6233 -0.7310 -0.7159 -0.6585 -0.6496 0.2472 0.2579 0.3444 0.3941 0.4777 0.5264 0.6614 0.6989 1.6972 1.7040 1.8106 1.8710 1.8962 1.9500 2.1438 2.1912 2.2764 2.3277 2.6132 2.6428 5.7082 5.7138 5.7440 5.7475 8.3119 8.3502 8.6625 8.7034 9.3534 9.4004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4717 0.1110 ( 8036 PWs) bands (ev): -10.8942 -10.8942 -10.8600 -10.8600 -10.7121 -10.7121 -10.6753 -10.6752 -3.9668 -3.9592 -3.9564 -3.9488 -3.5200 -3.5185 -3.5174 -3.5161 -2.5635 -2.5495 -2.5473 -2.5331 -1.9584 -1.9529 -1.9436 -1.9371 -1.6338 -1.6320 -1.6234 -1.6213 -0.7065 -0.6998 -0.6668 -0.6613 0.1824 0.2058 0.2362 0.2576 0.6205 0.6846 0.7131 0.7793 1.6737 1.7142 1.7601 1.8296 1.9221 1.9878 2.0804 2.1387 2.3652 2.3952 2.5524 2.5774 5.7331 5.7434 5.7519 5.7613 8.3384 8.3665 8.5935 8.6178 9.3322 9.3847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2927 0.0000 ( 8021 PWs) bands (ev): -10.9996 -10.9996 -10.8754 -10.8754 -10.7777 -10.7777 -10.6433 -10.6432 -3.9932 -3.9864 -3.9553 -3.9485 -3.5472 -3.5463 -3.5441 -3.5432 -2.5651 -2.5537 -2.5108 -2.4981 -1.9743 -1.9715 -1.9552 -1.9522 -1.6892 -1.6864 -1.6819 -1.6792 -0.7920 -0.7733 -0.6644 -0.6482 0.3784 0.3816 0.6038 0.6184 0.9289 0.9491 1.1951 1.2324 1.7278 1.7622 1.9507 1.9740 2.0605 2.0653 2.1815 2.2061 2.3067 2.3242 2.5578 2.6125 5.7223 5.7403 5.8222 5.8371 8.3776 8.4069 8.5836 8.6443 9.1029 9.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2927 0.1110 ( 8005 PWs) bands (ev): -10.9789 -10.9789 -10.9238 -10.9238 -10.7268 -10.7267 -10.6666 -10.6665 -3.9825 -3.9783 -3.9633 -3.9594 -3.5464 -3.5458 -3.5445 -3.5440 -2.5505 -2.5425 -2.5227 -2.5151 -1.9710 -1.9697 -1.9564 -1.9547 -1.6886 -1.6872 -1.6810 -1.6797 -0.7584 -0.7481 -0.6948 -0.6858 0.4257 0.4326 0.5397 0.5516 0.9974 1.0182 1.1523 1.1902 1.7579 1.7946 1.8926 1.9410 2.0102 2.0586 2.1206 2.1603 2.4173 2.4496 2.5431 2.5800 5.7484 5.7577 5.7981 5.8063 8.3355 8.3503 8.6173 8.6477 9.1407 9.1680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1136-0.0000 ( 7999 PWs) bands (ev): -11.1162 -11.1162 -10.9561 -10.9560 -10.8095 -10.8095 -10.6288 -10.6287 -4.0354 -4.0304 -3.9909 -3.9861 -3.5718 -3.5715 -3.5676 -3.5674 -2.5960 -2.5878 -2.5194 -2.5106 -2.0105 -2.0104 -1.9930 -1.9926 -1.7055 -1.7016 -1.6969 -1.6929 -0.6940 -0.6763 -0.6375 -0.6220 0.5914 0.6002 0.9128 0.9543 1.5544 1.6191 1.7449 1.7535 1.9196 1.9286 1.9526 2.0108 2.1245 2.1919 2.2194 2.2346 2.2970 2.3203 2.5995 2.6162 5.5237 5.5329 5.8707 5.8857 8.0869 8.0954 8.1275 8.1546 9.4266 9.4528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1136 0.1110 ( 7999 PWs) bands (ev): -11.0891 -11.0891 -11.0174 -11.0174 -10.7431 -10.7430 -10.6610 -10.6610 -4.0231 -4.0204 -4.0007 -3.9985 -3.5706 -3.5705 -3.5685 -3.5684 -2.5762 -2.5715 -2.5373 -2.5336 -2.0057 -2.0057 -1.9970 -1.9968 -1.7022 -1.7003 -1.6980 -1.6959 -0.6740 -0.6654 -0.6459 -0.6380 0.6520 0.6543 0.8018 0.8201 1.6807 1.7245 1.7585 1.7888 1.8669 1.9344 1.9521 2.0012 2.1264 2.1931 2.1969 2.2353 2.3364 2.3695 2.4982 2.5196 5.6249 5.6294 5.7979 5.8054 8.0821 8.0858 8.1025 8.1147 9.4826 9.4934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1308-0.0000 ( 8023 PWs) bands (ev): -11.0199 -11.0199 -10.9010 -10.9010 -10.7710 -10.7709 -10.6405 -10.6405 -4.0190 -4.0142 -3.9872 -3.9824 -3.5344 -3.5322 -3.5293 -3.5270 -2.6034 -2.5956 -2.5494 -2.5412 -1.9866 -1.9834 -1.9648 -1.9621 -1.6398 -1.6360 -1.6253 -1.6220 -0.7808 -0.7747 -0.6125 -0.6076 0.4147 0.4268 0.5978 0.6095 0.7919 0.8232 1.0669 1.0930 1.6905 1.7284 2.0083 2.0410 2.1023 2.1265 2.2445 2.3065 2.4608 2.4836 2.6296 2.6957 5.5380 5.5707 5.8353 5.8710 7.9485 7.9885 8.2605 8.2949 9.2916 9.3570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1308 0.1110 ( 8029 PWs) bands (ev): -10.9990 -10.9990 -10.9447 -10.9447 -10.7244 -10.7243 -10.6643 -10.6642 -4.0111 -4.0073 -3.9939 -3.9901 -3.5327 -3.5315 -3.5300 -3.5289 -2.5913 -2.5836 -2.5623 -2.5548 -1.9864 -1.9846 -1.9640 -1.9613 -1.6382 -1.6362 -1.6256 -1.6237 -0.7431 -0.7393 -0.6593 -0.6555 0.4642 0.4671 0.6224 0.6300 0.7894 0.8115 0.9881 1.0101 1.7597 1.8028 1.9309 1.9515 2.1282 2.1618 2.2504 2.2977 2.5046 2.5391 2.6124 2.6442 5.6106 5.6277 5.7621 5.7798 8.0420 8.0753 8.2161 8.2298 9.3222 9.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3099-0.0000 ( 8028 PWs) bands (ev): -10.9547 -10.9547 -10.8680 -10.8680 -10.7394 -10.7394 -10.6466 -10.6466 -3.9886 -3.9867 -3.9623 -3.9599 -3.5239 -3.5222 -3.5205 -3.5183 -2.5650 -2.5571 -2.5285 -2.5203 -1.9818 -1.9800 -1.9667 -1.9635 -1.6338 -1.6292 -1.6223 -1.6192 -0.8000 -0.7947 -0.6770 -0.6704 0.3802 0.3889 0.4823 0.4832 0.7882 0.8251 0.9609 1.0011 1.4564 1.5502 1.6451 1.7305 1.8756 1.9766 2.0209 2.0896 2.2367 2.2650 2.5920 2.5985 5.7324 5.7476 5.9217 5.9376 8.3652 8.3793 8.5277 8.5498 9.4715 9.5645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3099 0.1110 ( 8037 PWs) bands (ev): -10.9386 -10.9386 -10.8979 -10.8979 -10.7080 -10.7079 -10.6642 -10.6642 -3.9839 -3.9812 -3.9676 -3.9649 -3.5232 -3.5219 -3.5207 -3.5191 -2.5584 -2.5514 -2.5341 -2.5283 -1.9829 -1.9803 -1.9652 -1.9618 -1.6330 -1.6287 -1.6236 -1.6195 -0.7706 -0.7678 -0.7090 -0.7056 0.4140 0.4312 0.5392 0.5520 0.6927 0.7460 0.8698 0.9042 1.5490 1.5786 1.7196 1.7558 1.9111 1.9339 2.0642 2.1154 2.2519 2.3045 2.4960 2.5164 5.7802 5.7938 5.8750 5.8926 8.4011 8.4412 8.4842 8.5425 9.5177 9.5786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4889-0.0000 ( 8066 PWs) bands (ev): -10.8556 -10.8556 -10.8190 -10.8190 -10.7030 -10.7030 -10.6664 -10.6663 -3.9339 -3.9314 -3.9182 -3.9153 -3.5277 -3.5243 -3.5240 -3.5213 -2.5290 -2.5195 -2.5045 -2.4946 -1.9495 -1.9491 -1.9387 -1.9362 -1.6535 -1.6483 -1.6472 -1.6422 -0.7773 -0.7670 -0.7192 -0.7117 0.2246 0.2258 0.2613 0.2651 0.7980 0.8062 1.0025 1.0326 1.0852 1.1072 1.2901 1.3394 1.7932 1.8696 1.9962 2.0285 2.1265 2.1430 2.6688 2.6735 5.6846 5.7135 5.9324 5.9596 8.6849 8.6953 8.8021 8.8034 9.3778 9.4149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4889 0.1110 ( 8049 PWs) bands (ev): -10.8479 -10.8479 -10.8300 -10.8300 -10.6920 -10.6920 -10.6740 -10.6740 -3.9309 -3.9297 -3.9200 -3.9184 -3.5269 -3.5251 -3.5234 -3.5219 -2.5220 -2.5163 -2.5065 -2.5025 -1.9502 -1.9498 -1.9367 -1.9350 -1.6527 -1.6502 -1.6463 -1.6437 -0.7676 -0.7618 -0.7353 -0.7325 0.2718 0.2739 0.2887 0.2911 0.8711 0.8852 0.9502 0.9507 0.9936 1.0018 1.1694 1.1963 1.9214 1.9401 2.0965 2.1076 2.2373 2.2447 2.5393 2.5418 5.7390 5.7546 5.8647 5.8767 8.6810 8.6894 8.8244 8.8491 9.3237 9.4071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4063 0.0000 ( 8029 PWs) bands (ev): -10.8329 -10.8329 -10.7864 -10.7864 -10.7172 -10.7171 -10.6682 -10.6680 -3.9184 -3.9069 -3.9009 -3.8894 -3.5388 -3.5371 -3.5360 -3.5347 -2.5401 -2.5212 -2.5115 -2.4910 -1.9288 -1.9239 -1.9196 -1.9153 -1.6754 -1.6735 -1.6715 -1.6700 -0.7481 -0.7302 -0.6537 -0.6383 0.0481 0.0627 0.2079 0.2343 0.6917 0.7352 0.8293 0.9027 1.2768 1.3187 1.3538 1.3617 1.9823 2.0092 2.0736 2.1184 2.3198 2.3680 2.5598 2.5754 5.5171 5.5299 5.7785 5.7911 8.3203 8.3661 8.6016 8.6837 9.3259 9.4388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4063 0.1110 ( 8033 PWs) bands (ev): -10.8243 -10.8242 -10.8024 -10.8024 -10.7005 -10.7005 -10.6775 -10.6774 -3.9119 -3.9053 -3.9027 -3.8963 -3.5382 -3.5373 -3.5358 -3.5351 -2.5288 -2.5180 -2.5139 -2.5030 -1.9266 -1.9222 -1.9200 -1.9154 -1.6754 -1.6744 -1.6711 -1.6702 -0.7221 -0.7117 -0.6717 -0.6654 0.0682 0.0810 0.1408 0.1587 0.7578 0.8033 0.8460 0.9007 1.2822 1.3239 1.3711 1.4250 1.8889 1.9544 1.9956 2.0500 2.4047 2.4731 2.5150 2.5717 5.5950 5.6055 5.7253 5.7347 8.3351 8.3638 8.5493 8.5894 9.3579 9.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2273-0.0000 ( 8006 PWs) bands (ev): -10.9108 -10.9107 -10.8124 -10.8124 -10.7567 -10.7566 -10.6533 -10.6532 -3.9440 -3.9346 -3.9076 -3.8982 -3.5512 -3.5503 -3.5494 -3.5487 -2.5348 -2.5123 -2.4930 -2.4688 -1.9421 -1.9401 -1.9255 -1.9249 -1.7183 -1.7161 -1.7123 -1.7101 -0.8095 -0.7981 -0.6573 -0.6480 0.1539 0.1581 0.3583 0.3785 1.0099 1.0847 1.1463 1.2860 1.3791 1.5140 1.6570 1.7202 1.8174 1.8580 2.0013 2.0913 2.2732 2.3535 2.6545 2.6750 5.5344 5.5411 5.8761 5.8887 8.0159 8.0497 8.4944 8.5809 9.6056 9.6653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2273 0.1110 ( 7995 PWs) bands (ev): -10.8950 -10.8949 -10.8526 -10.8526 -10.7152 -10.7151 -10.6703 -10.6702 -3.9328 -3.9278 -3.9143 -3.9099 -3.5505 -3.5501 -3.5497 -3.5492 -2.5192 -2.5073 -2.4976 -2.4863 -1.9368 -1.9363 -1.9290 -1.9282 -1.7165 -1.7153 -1.7134 -1.7124 -0.7762 -0.7701 -0.7006 -0.6964 0.2170 0.2180 0.3249 0.3350 1.0645 1.0959 1.1718 1.2073 1.4015 1.4235 1.5402 1.5666 1.9695 2.0075 2.1352 2.1806 2.2872 2.3339 2.5360 2.5561 5.6249 5.6275 5.7959 5.8027 8.1560 8.1669 8.3929 8.4407 9.7059 9.7411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0482-0.0000 ( 8021 PWs) bands (ev): -10.9996 -10.9996 -10.8754 -10.8754 -10.7777 -10.7777 -10.6433 -10.6432 -3.9932 -3.9864 -3.9553 -3.9485 -3.5472 -3.5463 -3.5441 -3.5432 -2.5651 -2.5537 -2.5108 -2.4981 -1.9743 -1.9715 -1.9552 -1.9522 -1.6892 -1.6864 -1.6819 -1.6792 -0.7920 -0.7733 -0.6644 -0.6482 0.3784 0.3816 0.6038 0.6184 0.9289 0.9491 1.1951 1.2324 1.7278 1.7622 1.9507 1.9740 2.0605 2.0653 2.1815 2.2061 2.3067 2.3242 2.5578 2.6125 5.7223 5.7403 5.8222 5.8371 8.3776 8.4069 8.5836 8.6443 9.1029 9.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0482 0.1110 ( 8005 PWs) bands (ev): -10.9789 -10.9789 -10.9238 -10.9238 -10.7268 -10.7267 -10.6666 -10.6665 -3.9825 -3.9783 -3.9633 -3.9594 -3.5464 -3.5458 -3.5445 -3.5440 -2.5505 -2.5425 -2.5227 -2.5151 -1.9710 -1.9697 -1.9564 -1.9547 -1.6886 -1.6872 -1.6810 -1.6797 -0.7584 -0.7481 -0.6948 -0.6858 0.4257 0.4326 0.5397 0.5516 0.9974 1.0182 1.1523 1.1902 1.7579 1.7946 1.8926 1.9410 2.0102 2.0586 2.1206 2.1603 2.4173 2.4496 2.5431 2.5800 5.7484 5.7577 5.7981 5.8063 8.3355 8.3503 8.6173 8.6477 9.1407 9.1680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1963 0.0000 ( 8030 PWs) bands (ev): -10.9420 -10.9420 -10.8594 -10.8594 -10.7484 -10.7484 -10.6585 -10.6585 -3.9983 -3.9983 -3.9775 -3.9775 -3.5116 -3.5116 -3.5069 -3.5069 -2.6061 -2.6061 -2.5670 -2.5670 -1.9577 -1.9577 -1.9436 -1.9436 -1.5985 -1.5985 -1.5915 -1.5915 -0.6849 -0.6849 -0.6336 -0.6336 0.1880 0.1880 0.3236 0.3236 0.5337 0.5337 0.7135 0.7135 1.7482 1.7482 1.8897 1.8897 2.1622 2.1622 2.2635 2.2635 2.5354 2.5354 2.6841 2.6841 5.4459 5.4459 5.7513 5.7513 7.9230 7.9230 8.1869 8.1869 9.4626 9.4626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1963 0.1110 ( 8038 PWs) bands (ev): -10.9270 -10.9270 -10.8886 -10.8886 -10.7174 -10.7174 -10.6753 -10.6753 -3.9971 -3.9891 -3.9867 -3.9787 -3.5107 -3.5102 -3.5083 -3.5079 -2.6041 -2.5885 -2.5847 -2.5688 -1.9637 -1.9575 -1.9433 -1.9352 -1.6034 -1.6004 -1.5895 -1.5856 -0.6711 -0.6525 -0.6438 -0.6217 0.1088 0.1195 0.1859 0.2056 0.6618 0.7012 0.7505 0.7976 1.8527 1.8997 1.9003 1.9276 2.0460 2.0890 2.1423 2.2160 2.5036 2.5859 2.6046 2.6581 5.5519 5.5624 5.7091 5.7176 7.9452 7.9853 8.0909 8.1195 9.4389 9.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0172 0.0000 ( 8033 PWs) bands (ev): -10.9076 -10.9075 -10.8338 -10.8338 -10.7397 -10.7396 -10.6606 -10.6606 -3.9713 -3.9648 -3.9506 -3.9441 -3.5212 -3.5186 -3.5173 -3.5149 -2.5691 -2.5601 -2.5374 -2.5268 -1.9588 -1.9509 -1.9469 -1.9384 -1.6320 -1.6283 -1.6273 -1.6233 -0.7310 -0.7159 -0.6585 -0.6496 0.2472 0.2579 0.3444 0.3941 0.4777 0.5264 0.6614 0.6989 1.6972 1.7040 1.8106 1.8710 1.8962 1.9500 2.1438 2.1912 2.2764 2.3277 2.6132 2.6428 5.7082 5.7138 5.7440 5.7475 8.3119 8.3502 8.6625 8.7035 9.3547 9.4800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0172 0.1110 ( 8036 PWs) bands (ev): -10.8942 -10.8942 -10.8600 -10.8600 -10.7121 -10.7121 -10.6753 -10.6752 -3.9668 -3.9592 -3.9564 -3.9488 -3.5200 -3.5185 -3.5174 -3.5161 -2.5635 -2.5495 -2.5473 -2.5331 -1.9584 -1.9529 -1.9436 -1.9371 -1.6338 -1.6320 -1.6234 -1.6213 -0.7065 -0.6998 -0.6668 -0.6613 0.1824 0.2058 0.2362 0.2576 0.6205 0.6846 0.7131 0.7793 1.6737 1.7142 1.7601 1.8296 1.9221 1.9878 2.0804 2.1387 2.3652 2.3952 2.5524 2.5774 5.7331 5.7434 5.7519 5.7613 8.3384 8.3665 8.5935 8.6178 9.3322 9.3847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1618 0.0000 ( 8029 PWs) bands (ev): -10.8329 -10.8329 -10.7864 -10.7864 -10.7172 -10.7171 -10.6682 -10.6680 -3.9184 -3.9069 -3.9009 -3.8894 -3.5388 -3.5371 -3.5360 -3.5347 -2.5401 -2.5212 -2.5115 -2.4910 -1.9288 -1.9239 -1.9196 -1.9153 -1.6754 -1.6735 -1.6715 -1.6700 -0.7481 -0.7302 -0.6537 -0.6383 0.0481 0.0627 0.2079 0.2343 0.6917 0.7352 0.8293 0.9027 1.2768 1.3187 1.3538 1.3617 1.9823 2.0092 2.0736 2.1184 2.3198 2.3680 2.5598 2.5754 5.5171 5.5299 5.7785 5.7911 8.3203 8.3661 8.6016 8.6837 9.3259 9.4388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1618 0.1110 ( 8033 PWs) bands (ev): -10.8243 -10.8242 -10.8024 -10.8024 -10.7005 -10.7005 -10.6775 -10.6774 -3.9119 -3.9053 -3.9027 -3.8963 -3.5382 -3.5373 -3.5358 -3.5351 -2.5288 -2.5180 -2.5139 -2.5030 -1.9266 -1.9222 -1.9200 -1.9154 -1.6754 -1.6744 -1.6711 -1.6702 -0.7221 -0.7117 -0.6717 -0.6654 0.0682 0.0810 0.1408 0.1587 0.7578 0.8033 0.8460 0.9007 1.2822 1.3239 1.3711 1.4250 1.8889 1.9544 1.9956 2.0500 2.4047 2.4731 2.5150 2.5717 5.5950 5.6055 5.7253 5.7347 8.3351 8.3638 8.5493 8.5894 9.3579 9.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7334 0.0000 ( 8004 PWs) bands (ev): -10.7874 -10.7874 -10.7710 -10.7710 -10.6973 -10.6973 -10.6785 -10.6785 -3.8920 -3.8920 -3.8741 -3.8741 -3.5460 -3.5460 -3.5430 -3.5430 -2.5444 -2.5444 -2.5071 -2.5071 -1.9051 -1.9051 -1.9030 -1.9030 -1.6751 -1.6751 -1.6733 -1.6733 -0.6836 -0.6836 -0.6226 -0.6226 -0.0772 -0.0772 0.1119 0.1119 0.7320 0.7320 0.9204 0.9204 1.1329 1.1329 1.3064 1.3064 1.8761 1.8761 2.2450 2.2450 2.3943 2.3943 2.6012 2.6012 5.3654 5.3654 5.6129 5.6129 7.9081 7.9081 8.4022 8.4022 9.4516 9.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7334 0.1110 ( 8034 PWs) bands (ev): -10.7839 -10.7839 -10.7758 -10.7758 -10.6919 -10.6919 -10.6826 -10.6826 -3.8877 -3.8877 -3.8788 -3.8788 -3.5452 -3.5452 -3.5437 -3.5437 -2.5351 -2.5351 -2.5165 -2.5165 -1.9036 -1.9036 -1.9023 -1.9023 -1.6745 -1.6745 -1.6736 -1.6736 -0.6600 -0.6600 -0.6264 -0.6264 -0.0760 -0.0760 0.0190 0.0190 0.8021 0.8021 0.9136 0.9136 1.1965 1.1965 1.2717 1.2717 1.9978 1.9978 2.1722 2.1722 2.3843 2.3843 2.5024 2.5024 5.4633 5.4633 5.5906 5.5906 7.9949 7.9949 8.2425 8.2425 9.5929 9.5929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5168 ev ! total energy = -318.84754117 Ry Harris-Foulkes estimate = -318.84754116 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -94.37925199 Ry hartree contribution = 76.19601699 Ry xc contribution = -98.59915030 Ry ewald contribution = -202.06515587 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file HgBr2.save init_run : 8.07s CPU 19.56s WALL ( 1 calls) electrons : 225.50s CPU 229.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 5.82s WALL ( 1 calls) potinit : 0.61s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 193.96s CPU 195.80s WALL ( 12 calls) sum_band : 27.01s CPU 27.62s WALL ( 12 calls) v_of_rho : 0.55s CPU 1.14s WALL ( 12 calls) v_h : 0.03s CPU 0.05s WALL ( 12 calls) v_xc : 0.51s CPU 0.90s WALL ( 12 calls) newd : 3.89s CPU 4.21s WALL ( 12 calls) mix_rho : 0.29s CPU 1.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.52s WALL ( 1000 calls) cegterg : 187.86s CPU 189.50s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.61s WALL ( 480 calls) addusdens : 1.83s CPU 1.85s WALL ( 12 calls) Called by *egterg: h_psi : 102.90s CPU 105.05s WALL ( 2229 calls) s_psi : 8.14s CPU 8.16s WALL ( 2229 calls) g_psi : 0.25s CPU 0.31s WALL ( 1709 calls) cdiaghg : 45.41s CPU 45.01s WALL ( 2149 calls) cegterg:over : 14.80s CPU 14.47s WALL ( 1709 calls) cegterg:upda : 4.57s CPU 5.12s WALL ( 1709 calls) cegterg:last : 2.05s CPU 2.21s WALL ( 482 calls) Called by h_psi: h_psi:vloc : 85.30s CPU 86.43s WALL ( 2229 calls) h_psi:vnl : 17.37s CPU 18.24s WALL ( 2229 calls) add_vuspsi : 6.12s CPU 6.85s WALL ( 2229 calls) General routines calbec : 15.30s CPU 15.33s WALL ( 2709 calls) fft : 0.69s CPU 1.49s WALL ( 366 calls) ffts : 0.08s CPU 0.35s WALL ( 96 calls) fftw : 94.06s CPU 94.72s WALL ( 382880 calls) interpolate : 0.21s CPU 0.51s WALL ( 96 calls) Parallel routines fft_scatter : 60.70s CPU 59.89s WALL ( 383342 calls) PWSCF : 4m 5.83s CPU 5m15.41s WALL This run was terminated on: 1:57:31 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=