Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 3:49 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 46 12 2990 2217 313 Max 58 47 13 2997 2239 319 Sum 4035 3329 895 215569 160511 22699 bravais-lattice index = 14 lattice parameter (alat) = 15.8737 a.u. unit-cell volume = 3809.7459 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 15.873698 celldm(2)= 0.900952 celldm(3)= 1.057500 celldm(4)= 0.023560 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 0.900952 0.000000 ) a(3) = ( 0.000000 0.024914 1.057206 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.109937 -0.026157 ) b(3) = ( 0.000000 0.000000 0.945889 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3152963), wk = 0.0555556 k( 3) = ( 0.0000000 0.2774841 -0.0065393), wk = 0.0555556 k( 4) = ( 0.0000000 0.2774841 0.3087571), wk = 0.0555556 k( 5) = ( 0.0000000 0.2774841 -0.3218356), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5549683 0.0130786), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5549683 0.3283749), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3152963), wk = 0.0555556 k( 10) = ( 0.3333333 0.2774841 -0.0065393), wk = 0.0555556 k( 11) = ( 0.3333333 0.2774841 0.3087571), wk = 0.0555556 k( 12) = ( 0.3333333 0.2774841 -0.3218356), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5549683 0.0130786), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5549683 0.3283749), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.3152963), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2774841 0.0065393), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2774841 -0.3087571), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2774841 0.3218356), wk = 0.0555556 k( 19) = ( 0.3333333 0.5549683 -0.3283749), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 215569 G-vectors FFT dimensions: ( 75, 72, 80) Smooth grid: 160511 G-vectors FFT dimensions: ( 72, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 588, 134) NL pseudopotentials 2.44 Mb ( 294, 544) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2992) G-vector shells 0.02 Mb ( 2886) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.81 Mb ( 588, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.22 Mb ( 544, 2, 134) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99931, renormalised to 112.00000 Starting wfc are 128 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 8.0 secs per-process dynamical memory: 70.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 2.5 total cpu time spent up to now is 42.4 secs total energy = -543.82165886 Ry Harris-Foulkes estimate = -544.26457505 Ry estimated scf accuracy < 0.64206858 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 5.9 total cpu time spent up to now is 67.6 secs total energy = -543.88810168 Ry Harris-Foulkes estimate = -544.27411534 Ry estimated scf accuracy < 0.78816626 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.7 secs total energy = -544.06696005 Ry Harris-Foulkes estimate = -544.08278859 Ry estimated scf accuracy < 0.03209736 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 10.5 total cpu time spent up to now is 114.4 secs total energy = -544.07393274 Ry Harris-Foulkes estimate = -544.07839096 Ry estimated scf accuracy < 0.00930579 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-06, avg # of iterations = 4.3 total cpu time spent up to now is 134.1 secs total energy = -544.07588019 Ry Harris-Foulkes estimate = -544.07605448 Ry estimated scf accuracy < 0.00038090 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 6.0 total cpu time spent up to now is 156.9 secs total energy = -544.07597448 Ry Harris-Foulkes estimate = -544.07600776 Ry estimated scf accuracy < 0.00006702 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 175.5 secs total energy = -544.07598751 Ry Harris-Foulkes estimate = -544.07600796 Ry estimated scf accuracy < 0.00004884 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 192.4 secs total energy = -544.07599704 Ry Harris-Foulkes estimate = -544.07599732 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-10, avg # of iterations = 2.7 total cpu time spent up to now is 211.9 secs total energy = -544.07599735 Ry Harris-Foulkes estimate = -544.07599735 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 2.8 total cpu time spent up to now is 232.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20043 PWs) bands (ev): -13.2738 -13.2738 -13.0963 -13.0963 -13.0471 -13.0471 -13.0208 -13.0208 -12.7760 -12.7760 -12.7341 -12.7341 -12.6635 -12.6635 -12.6445 -12.6445 -10.1270 -10.1270 -9.9680 -9.9680 -9.7754 -9.7754 -9.7304 -9.7304 -9.2055 -9.2055 -9.1045 -9.1045 -8.8581 -8.8581 -8.7621 -8.7621 -3.0375 -3.0375 -2.9548 -2.9548 -2.8801 -2.8801 -2.7065 -2.7065 -2.5172 -2.5172 -2.4229 -2.4229 -2.0182 -2.0182 -1.9649 -1.9649 -1.4685 -1.4685 -1.4496 -1.4496 -1.0505 -1.0505 -1.0412 -1.0412 -0.9462 -0.9462 -0.7592 -0.7592 -0.6415 -0.6415 -0.6297 -0.6297 -0.5584 -0.5584 -0.4158 -0.4158 -0.2883 -0.2883 -0.2678 -0.2678 -0.1887 -0.1887 -0.0157 -0.0157 0.0652 0.0652 0.2037 0.2037 0.6943 0.6943 0.7640 0.7640 0.7963 0.7963 0.8550 0.8550 0.9957 0.9957 1.0392 1.0392 1.1268 1.1268 1.2421 1.2421 1.5132 1.5132 1.6048 1.6048 1.6924 1.6924 1.7602 1.7602 1.8234 1.8234 2.1832 2.1832 2.1836 2.1836 2.3738 2.3738 3.9465 3.9465 4.0421 4.0421 4.1047 4.1047 4.3849 4.3849 4.5472 4.5472 4.6779 4.6779 4.7387 4.7387 5.0940 5.0940 7.7595 7.7595 8.4613 8.4613 8.7539 8.7539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3153 ( 20090 PWs) bands (ev): -13.2394 -13.2394 -13.1257 -13.1257 -13.0510 -13.0510 -13.0168 -13.0168 -12.7881 -12.7881 -12.7359 -12.7359 -12.6649 -12.6649 -12.6424 -12.6424 -10.0585 -10.0585 -9.9359 -9.9359 -9.8447 -9.8447 -9.7689 -9.7689 -9.2115 -9.2115 -9.1293 -9.1293 -8.7847 -8.7847 -8.7773 -8.7773 -3.0780 -3.0780 -2.9354 -2.9354 -2.9119 -2.9119 -2.7974 -2.7974 -2.5433 -2.5433 -2.4650 -2.4650 -1.9246 -1.9246 -1.8941 -1.8941 -1.6793 -1.6793 -1.3200 -1.3200 -1.0423 -1.0423 -0.9574 -0.9574 -0.7809 -0.7809 -0.7551 -0.7551 -0.6884 -0.6884 -0.6401 -0.6401 -0.5468 -0.5468 -0.4125 -0.4125 -0.2937 -0.2937 -0.2274 -0.2274 -0.1564 -0.1564 -0.0536 -0.0536 0.1238 0.1238 0.2031 0.2031 0.5611 0.5611 0.7288 0.7288 0.8116 0.8116 0.9121 0.9121 0.9886 0.9886 1.0375 1.0375 1.1397 1.1397 1.3359 1.3359 1.4021 1.4021 1.4509 1.4509 1.6878 1.6878 1.8131 1.8131 1.9782 1.9782 2.0433 2.0433 2.1493 2.1493 2.3741 2.3741 4.0327 4.0327 4.0421 4.0421 4.2523 4.2523 4.3633 4.3633 4.5073 4.5073 4.5639 4.5639 4.7794 4.7794 4.9006 4.9006 7.8410 7.8410 8.5085 8.5085 8.8154 8.8166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2775-0.0065 ( 20049 PWs) bands (ev): -13.2462 -13.2462 -13.0938 -13.0938 -13.0812 -13.0812 -13.0200 -13.0200 -12.7603 -12.7603 -12.7204 -12.7204 -12.6812 -12.6812 -12.6566 -12.6566 -10.1077 -10.1077 -9.9973 -9.9973 -9.7620 -9.7620 -9.7322 -9.7322 -9.1924 -9.1924 -9.1213 -9.1213 -8.8441 -8.8441 -8.7765 -8.7765 -3.0186 -3.0186 -2.9639 -2.9639 -2.8562 -2.8562 -2.7345 -2.7345 -2.5101 -2.5101 -2.4449 -2.4449 -1.9866 -1.9866 -1.9526 -1.9526 -1.3938 -1.3938 -1.2350 -1.2350 -1.1203 -1.1203 -1.0238 -1.0238 -0.9771 -0.9771 -0.7184 -0.7184 -0.6372 -0.6372 -0.6132 -0.6132 -0.5196 -0.5196 -0.4694 -0.4694 -0.3881 -0.3881 -0.2906 -0.2906 -0.2019 -0.2019 -0.1068 -0.1068 -0.0086 -0.0086 0.0744 0.0744 0.7179 0.7179 0.7905 0.7905 0.7974 0.7974 0.9107 0.9107 0.9616 0.9616 1.0707 1.0707 1.1782 1.1782 1.2911 1.2911 1.4903 1.4903 1.5487 1.5487 1.6339 1.6339 1.7172 1.7172 1.8795 1.8795 2.1604 2.1604 2.2047 2.2047 2.2995 2.2995 3.9581 3.9581 4.0014 4.0014 4.1949 4.1949 4.3818 4.3818 4.5382 4.5382 4.6392 4.6392 4.7969 4.7969 5.0473 5.0473 8.1502 8.1502 8.5217 8.5217 8.8717 8.8719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2775 0.3088 ( 20085 PWs) bands (ev): -13.2078 -13.2078 -13.1142 -13.1142 -13.0944 -13.0944 -13.0193 -13.0193 -12.7685 -12.7685 -12.7267 -12.7267 -12.6865 -12.6865 -12.6504 -12.6504 -10.0337 -10.0337 -9.9646 -9.9646 -9.8519 -9.8519 -9.7551 -9.7551 -9.1978 -9.1978 -9.1476 -9.1476 -8.8010 -8.8010 -8.7609 -8.7609 -3.0945 -3.0945 -2.9325 -2.9325 -2.9080 -2.9080 -2.7790 -2.7790 -2.5126 -2.5126 -2.4801 -2.4801 -1.9403 -1.9403 -1.8973 -1.8973 -1.4763 -1.4763 -1.2598 -1.2598 -1.0594 -1.0594 -1.0191 -1.0191 -0.7911 -0.7911 -0.7161 -0.7161 -0.6611 -0.6611 -0.6310 -0.6310 -0.5624 -0.5624 -0.4007 -0.4007 -0.3401 -0.3401 -0.2292 -0.2292 -0.1686 -0.1686 -0.0752 -0.0752 -0.0422 -0.0422 0.1252 0.1252 0.5276 0.5276 0.7543 0.7543 0.7772 0.7772 0.9042 0.9042 0.9393 0.9393 1.0953 1.0953 1.1754 1.1754 1.3162 1.3162 1.3690 1.3690 1.5085 1.5085 1.6381 1.6381 1.8750 1.8750 1.9938 1.9938 2.0615 2.0615 2.1547 2.1547 2.2944 2.2944 4.0291 4.0291 4.0961 4.0961 4.2096 4.2096 4.3592 4.3592 4.4853 4.4853 4.5902 4.5902 4.7061 4.7061 4.9834 4.9834 8.1161 8.1161 8.6346 8.6347 8.8297 8.8299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2775-0.3218 ( 20066 PWs) bands (ev): -13.2205 -13.2205 -13.1029 -13.1029 -13.0642 -13.0642 -13.0473 -13.0473 -12.7721 -12.7721 -12.7186 -12.7186 -12.6771 -12.6771 -12.6656 -12.6656 -10.0474 -10.0474 -9.9415 -9.9415 -9.8126 -9.8126 -9.8027 -9.8027 -9.2117 -9.2117 -9.1449 -9.1449 -8.7895 -8.7895 -8.7606 -8.7606 -3.0537 -3.0537 -2.9725 -2.9725 -2.8988 -2.8988 -2.8158 -2.8158 -2.5430 -2.5430 -2.4640 -2.4640 -1.9171 -1.9171 -1.8883 -1.8883 -1.5521 -1.5521 -1.1491 -1.1491 -1.0357 -1.0357 -1.0032 -1.0032 -0.8720 -0.8720 -0.7296 -0.7296 -0.6263 -0.6263 -0.5793 -0.5793 -0.4446 -0.4446 -0.4125 -0.4125 -0.3739 -0.3739 -0.2733 -0.2733 -0.2312 -0.2312 -0.1413 -0.1413 -0.0324 -0.0324 0.1201 0.1201 0.6010 0.6010 0.6951 0.6951 0.8448 0.8448 0.9052 0.9052 0.9585 0.9585 1.0881 1.0881 1.1899 1.1899 1.2539 1.2539 1.3992 1.3992 1.5307 1.5307 1.6552 1.6552 1.8493 1.8493 1.9293 1.9293 2.0144 2.0144 2.1781 2.1781 2.3056 2.3056 4.0073 4.0073 4.0527 4.0527 4.2330 4.2330 4.3598 4.3598 4.5470 4.5470 4.5830 4.5830 4.7796 4.7796 4.9016 4.9016 8.2347 8.2347 8.5652 8.5652 8.8716 8.8716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5550 0.0131 ( 20006 PWs) bands (ev): -13.1754 -13.1754 -13.1754 -13.1754 -13.0467 -13.0467 -13.0467 -13.0467 -12.7216 -12.7216 -12.7216 -12.7216 -12.6878 -12.6878 -12.6878 -12.6878 -10.0569 -10.0569 -10.0569 -10.0569 -9.7419 -9.7419 -9.7419 -9.7419 -9.1587 -9.1587 -9.1587 -9.1587 -8.8106 -8.8106 -8.8106 -8.8106 -2.9863 -2.9863 -2.9863 -2.9863 -2.7972 -2.7972 -2.7972 -2.7972 -2.4849 -2.4849 -2.4849 -2.4849 -1.9475 -1.9475 -1.9475 -1.9475 -1.1861 -1.1861 -1.1861 -1.1861 -1.0175 -1.0175 -1.0175 -1.0175 -0.8460 -0.8460 -0.8460 -0.8460 -0.6970 -0.6970 -0.6970 -0.6970 -0.5150 -0.5150 -0.5150 -0.5150 -0.3563 -0.3563 -0.3563 -0.3563 -0.2184 -0.2184 -0.2184 -0.2184 -0.0793 -0.0793 -0.0793 -0.0793 0.7743 0.7743 0.7743 0.7743 0.8853 0.8853 0.8853 0.8853 1.0485 1.0485 1.0485 1.0485 1.3012 1.3012 1.3012 1.3012 1.4650 1.4650 1.4650 1.4650 1.6008 1.6008 1.6008 1.6008 2.0335 2.0335 2.0335 2.0335 2.2340 2.2340 2.2340 2.2340 3.9754 3.9754 3.9754 3.9754 4.3188 4.3188 4.3188 4.3188 4.5695 4.5695 4.5695 4.5695 4.9278 4.9278 4.9278 4.9278 8.5374 8.5374 8.5374 8.5375 8.8125 8.8125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5550 0.3284 ( 20076 PWs) bands (ev): -13.1623 -13.1623 -13.1385 -13.1385 -13.0792 -13.0792 -13.0579 -13.0579 -12.7304 -12.7304 -12.7226 -12.7226 -12.6981 -12.6981 -12.6831 -12.6831 -10.0093 -10.0093 -9.9836 -9.9836 -9.8353 -9.8353 -9.7733 -9.7733 -9.1857 -9.1857 -9.1755 -9.1755 -8.7990 -8.7990 -8.7510 -8.7510 -3.0782 -3.0782 -2.9471 -2.9471 -2.9132 -2.9132 -2.7931 -2.7931 -2.5199 -2.5199 -2.4726 -2.4726 -1.9341 -1.9341 -1.8930 -1.8930 -1.2104 -1.2104 -1.0933 -1.0933 -1.0582 -1.0582 -1.0153 -1.0153 -0.9337 -0.9337 -0.7392 -0.7392 -0.6570 -0.6570 -0.5865 -0.5865 -0.5348 -0.5348 -0.3990 -0.3990 -0.3728 -0.3728 -0.2911 -0.2911 -0.2179 -0.2179 -0.2019 -0.2019 -0.1093 -0.1093 -0.0395 -0.0395 0.6159 0.6159 0.7276 0.7276 0.8364 0.8364 0.8947 0.8947 0.9538 0.9538 1.0968 1.0968 1.2063 1.2063 1.3013 1.3013 1.4001 1.4001 1.4707 1.4707 1.6502 1.6502 1.8025 1.8025 1.9995 1.9995 2.0567 2.0567 2.1666 2.1666 2.2392 2.2392 4.0129 4.0129 4.1128 4.1128 4.1801 4.1801 4.3542 4.3542 4.5367 4.5367 4.5970 4.5970 4.7047 4.7047 4.9853 4.9853 8.5766 8.5766 8.6226 8.6227 8.7265 8.7266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20102 PWs) bands (ev): -13.2155 -13.2155 -13.1169 -13.1169 -13.0245 -13.0245 -13.0129 -13.0129 -12.7935 -12.7935 -12.7637 -12.7637 -12.6858 -12.6858 -12.6759 -12.6759 -10.0321 -10.0321 -9.9288 -9.9288 -9.8643 -9.8643 -9.8186 -9.8186 -9.0694 -9.0694 -9.0000 -9.0000 -8.9038 -8.9038 -8.8368 -8.8368 -3.0677 -3.0677 -3.0156 -3.0156 -2.9448 -2.9448 -2.9154 -2.9154 -2.5441 -2.5441 -2.3048 -2.3048 -2.2589 -2.2589 -2.0533 -2.0533 -1.3618 -1.3618 -1.3256 -1.3256 -1.1394 -1.1394 -1.0592 -1.0592 -0.9264 -0.9264 -0.8267 -0.8267 -0.6288 -0.6288 -0.5534 -0.5534 -0.4130 -0.4130 -0.2834 -0.2834 -0.2361 -0.2361 -0.1863 -0.1863 -0.0076 -0.0076 0.0772 0.0772 0.0967 0.0967 0.1911 0.1911 0.7477 0.7477 0.8624 0.8624 0.9058 0.9058 0.9248 0.9248 1.0435 1.0435 1.0950 1.0950 1.1968 1.1968 1.3401 1.3401 1.4065 1.4065 1.4627 1.4627 1.6118 1.6118 1.6706 1.6706 1.8676 1.8676 2.0937 2.0937 2.1723 2.1723 2.2397 2.2397 3.7729 3.7729 3.9340 3.9340 4.1155 4.1155 4.1824 4.1824 4.3687 4.3687 4.6321 4.6321 4.7118 4.7118 4.8707 4.8707 8.2894 8.2894 8.9131 8.9131 8.9226 8.9227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3153 ( 20095 PWs) bands (ev): -13.1892 -13.1892 -13.1220 -13.1220 -13.0325 -13.0325 -13.0108 -13.0108 -12.8056 -12.8056 -12.7746 -12.7746 -12.6876 -12.6876 -12.6750 -12.6750 -9.9878 -9.9878 -9.9179 -9.9179 -9.8739 -9.8739 -9.8452 -9.8452 -9.0889 -9.0889 -9.0115 -9.0115 -8.8766 -8.8766 -8.8367 -8.8367 -3.0485 -3.0485 -2.9986 -2.9986 -2.9619 -2.9619 -2.8935 -2.8935 -2.5662 -2.5662 -2.4472 -2.4472 -2.2107 -2.2107 -2.1364 -2.1364 -1.5727 -1.5727 -1.2995 -1.2995 -1.1305 -1.1305 -1.0265 -1.0265 -0.7931 -0.7931 -0.6542 -0.6542 -0.5791 -0.5791 -0.4664 -0.4664 -0.3428 -0.3428 -0.3013 -0.3013 -0.2160 -0.2160 -0.1822 -0.1822 -0.0140 -0.0140 0.0350 0.0350 0.1417 0.1417 0.2045 0.2045 0.7275 0.7275 0.8117 0.8117 0.8639 0.8639 0.9744 0.9744 1.0136 1.0136 1.0985 1.0985 1.2017 1.2017 1.2718 1.2718 1.3795 1.3795 1.4293 1.4293 1.5934 1.5934 1.6870 1.6870 1.9345 1.9345 2.0279 2.0279 2.1506 2.1506 2.2526 2.2526 3.7836 3.7836 3.9351 3.9351 3.9771 3.9771 4.1276 4.1276 4.4962 4.4962 4.5312 4.5312 4.7864 4.7864 4.8303 4.8303 8.3618 8.3618 8.9192 8.9192 9.0262 9.0264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2775-0.0065 ( 20077 PWs) bands (ev): -13.1914 -13.1914 -13.1033 -13.1033 -13.0550 -13.0550 -13.0196 -13.0196 -12.7812 -12.7812 -12.7531 -12.7531 -12.7022 -12.7022 -12.6868 -12.6868 -10.0208 -10.0208 -9.9516 -9.9516 -9.8489 -9.8489 -9.8202 -9.8202 -9.0607 -9.0607 -9.0118 -9.0118 -8.8944 -8.8944 -8.8473 -8.8473 -3.0663 -3.0663 -3.0279 -3.0279 -2.9528 -2.9528 -2.9180 -2.9180 -2.5030 -2.5030 -2.3294 -2.3294 -2.2149 -2.2149 -2.0661 -2.0661 -1.2863 -1.2863 -1.1744 -1.1744 -1.0887 -1.0887 -0.9861 -0.9861 -0.8958 -0.8958 -0.7646 -0.7646 -0.6836 -0.6836 -0.5904 -0.5904 -0.4094 -0.4094 -0.3320 -0.3320 -0.2693 -0.2693 -0.1935 -0.1935 -0.1640 -0.1640 -0.0793 -0.0793 0.0223 0.0223 0.0659 0.0659 0.7935 0.7935 0.8683 0.8683 0.9181 0.9181 0.9677 0.9677 1.0578 1.0578 1.1220 1.1220 1.1922 1.1922 1.3181 1.3181 1.4130 1.4130 1.4852 1.4852 1.6113 1.6113 1.6624 1.6624 1.8727 1.8727 2.0643 2.0643 2.1716 2.1716 2.2328 2.2328 3.8095 3.8095 3.9582 3.9582 4.0649 4.0649 4.1847 4.1847 4.4074 4.4074 4.5725 4.5725 4.7604 4.7604 4.8599 4.8599 8.5722 8.5722 8.8139 8.8139 9.0479 9.0479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2775 0.3088 ( 20092 PWs) bands (ev): -13.1624 -13.1624 -13.1088 -13.1088 -13.0615 -13.0615 -13.0199 -13.0199 -12.7916 -12.7916 -12.7652 -12.7652 -12.7069 -12.7069 -12.6849 -12.6849 -9.9725 -9.9725 -9.9363 -9.9363 -9.8800 -9.8800 -9.8333 -9.8333 -9.0831 -9.0831 -9.0195 -9.0195 -8.8836 -8.8836 -8.8317 -8.8317 -3.0450 -3.0450 -3.0086 -3.0086 -2.9733 -2.9733 -2.8883 -2.8883 -2.5847 -2.5847 -2.3933 -2.3933 -2.2566 -2.2566 -2.0927 -2.0927 -1.3927 -1.3927 -1.2249 -1.2249 -1.0621 -1.0621 -0.9592 -0.9592 -0.7677 -0.7677 -0.6998 -0.6998 -0.6294 -0.6294 -0.5233 -0.5233 -0.3808 -0.3808 -0.2786 -0.2786 -0.2286 -0.2286 -0.1960 -0.1960 -0.1361 -0.1361 -0.0711 -0.0711 0.0215 0.0215 0.1150 0.1150 0.7073 0.7073 0.8259 0.8259 0.8435 0.8435 0.9688 0.9688 1.0386 1.0386 1.0987 1.0987 1.2159 1.2159 1.2958 1.2958 1.4172 1.4172 1.4810 1.4810 1.5974 1.5974 1.7198 1.7198 1.8978 1.8978 2.0298 2.0298 2.1668 2.1668 2.2290 2.2290 3.7504 3.7504 3.8866 3.8866 4.0488 4.0488 4.1571 4.1571 4.5050 4.5050 4.5902 4.5902 4.7146 4.7146 4.8342 4.8342 8.5643 8.5643 8.8859 8.8859 9.0912 9.0912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2775-0.3218 ( 20068 PWs) bands (ev): -13.1724 -13.1724 -13.1048 -13.1048 -13.0420 -13.0420 -13.0319 -13.0319 -12.7906 -12.7906 -12.7587 -12.7587 -12.7037 -12.7037 -12.6975 -12.6975 -9.9823 -9.9823 -9.9170 -9.9170 -9.8663 -9.8663 -9.8555 -9.8555 -9.0843 -9.0843 -9.0363 -9.0363 -8.8583 -8.8583 -8.8386 -8.8386 -3.0535 -3.0535 -2.9946 -2.9946 -2.9492 -2.9492 -2.9126 -2.9126 -2.5405 -2.5405 -2.4919 -2.4919 -2.2093 -2.2093 -2.1466 -2.1466 -1.4407 -1.4407 -1.1469 -1.1469 -1.0500 -1.0500 -0.9171 -0.9171 -0.8105 -0.8105 -0.6667 -0.6667 -0.5451 -0.5451 -0.4649 -0.4649 -0.3724 -0.3724 -0.3357 -0.3357 -0.2465 -0.2465 -0.2060 -0.2060 -0.1589 -0.1589 -0.0701 -0.0701 0.0092 0.0092 0.0768 0.0768 0.7406 0.7406 0.8344 0.8344 0.9045 0.9045 0.9585 0.9585 1.0114 1.0114 1.0865 1.0865 1.1659 1.1659 1.2839 1.2839 1.4118 1.4118 1.4473 1.4473 1.6249 1.6249 1.7135 1.7135 1.9185 1.9185 1.9923 1.9923 2.1678 2.1678 2.2212 2.2212 3.8442 3.8442 3.8848 3.8848 4.0394 4.0394 4.0994 4.0994 4.4512 4.4512 4.5451 4.5451 4.7977 4.7977 4.8485 4.8485 8.6428 8.6429 8.9334 8.9334 9.0975 9.0976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5550 0.0131 ( 20072 PWs) bands (ev): -13.1322 -13.1322 -13.1321 -13.1321 -13.0523 -13.0523 -13.0522 -13.0522 -12.7504 -12.7504 -12.7501 -12.7501 -12.7135 -12.7135 -12.7132 -12.7132 -9.9903 -9.9903 -9.9902 -9.9902 -9.8295 -9.8295 -9.8292 -9.8292 -9.0378 -9.0378 -9.0377 -9.0377 -8.8716 -8.8716 -8.8714 -8.8714 -3.0557 -3.0557 -3.0504 -3.0504 -2.9426 -2.9426 -2.9385 -2.9385 -2.4178 -2.4178 -2.4017 -2.4017 -2.1236 -2.1236 -2.1217 -2.1217 -1.1449 -1.1449 -1.0767 -1.0767 -0.9501 -0.9501 -0.9216 -0.9216 -0.7888 -0.7888 -0.7219 -0.7219 -0.6629 -0.6629 -0.6329 -0.6329 -0.4934 -0.4934 -0.4835 -0.4835 -0.3623 -0.3623 -0.3299 -0.3299 -0.1848 -0.1848 -0.1650 -0.1650 -0.0979 -0.0979 -0.0631 -0.0631 0.8436 0.8436 0.8625 0.8625 0.9428 0.9428 1.0144 1.0144 1.0953 1.0953 1.1404 1.1404 1.2156 1.2156 1.2347 1.2347 1.4966 1.4966 1.4977 1.4977 1.5761 1.5761 1.6470 1.6470 1.9460 1.9460 1.9895 1.9895 2.1559 2.1559 2.2050 2.2050 3.8913 3.8913 3.9031 3.9031 4.1086 4.1086 4.1269 4.1269 4.4862 4.4862 4.4933 4.4933 4.8165 4.8165 4.8236 4.8236 8.8281 8.8281 8.8312 8.8312 9.1407 9.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5550 0.3284 ( 20052 PWs) bands (ev): -13.1237 -13.1237 -13.1070 -13.1070 -13.0654 -13.0654 -13.0537 -13.0537 -12.7569 -12.7569 -12.7448 -12.7448 -12.7360 -12.7360 -12.7180 -12.7180 -9.9616 -9.9616 -9.9417 -9.9417 -9.8769 -9.8769 -9.8382 -9.8382 -9.0713 -9.0713 -9.0516 -9.0516 -8.8678 -8.8678 -8.8310 -8.8310 -3.0500 -3.0500 -3.0063 -3.0063 -2.9627 -2.9627 -2.9035 -2.9035 -2.5753 -2.5753 -2.4220 -2.4220 -2.2600 -2.2600 -2.0992 -2.0992 -1.1096 -1.1096 -1.0707 -1.0707 -0.9726 -0.9726 -0.8808 -0.8808 -0.8140 -0.8140 -0.6747 -0.6747 -0.5965 -0.5965 -0.5808 -0.5808 -0.4561 -0.4561 -0.4001 -0.4001 -0.2858 -0.2858 -0.2424 -0.2424 -0.1798 -0.1798 -0.1370 -0.1370 -0.0998 -0.0998 -0.0791 -0.0791 0.7330 0.7330 0.8466 0.8466 0.8992 0.8992 0.9599 0.9599 1.0275 1.0275 1.1208 1.1208 1.1873 1.1873 1.2694 1.2694 1.4486 1.4486 1.5050 1.5050 1.6578 1.6578 1.7101 1.7101 1.9512 1.9512 1.9847 1.9847 2.1235 2.1235 2.1909 2.1909 3.7807 3.7807 3.9127 3.9127 4.0359 4.0359 4.1630 4.1630 4.4602 4.4602 4.5926 4.5926 4.7344 4.7344 4.8518 4.8518 8.8000 8.8001 8.8922 8.8922 9.0776 9.0777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.3153 ( 20095 PWs) bands (ev): -13.1892 -13.1892 -13.1220 -13.1220 -13.0325 -13.0325 -13.0108 -13.0108 -12.8056 -12.8056 -12.7746 -12.7746 -12.6876 -12.6876 -12.6750 -12.6750 -9.9878 -9.9878 -9.9179 -9.9179 -9.8739 -9.8739 -9.8452 -9.8452 -9.0889 -9.0889 -9.0115 -9.0115 -8.8766 -8.8766 -8.8367 -8.8367 -3.0485 -3.0485 -2.9986 -2.9986 -2.9619 -2.9619 -2.8935 -2.8935 -2.5662 -2.5662 -2.4472 -2.4472 -2.2107 -2.2107 -2.1364 -2.1364 -1.5727 -1.5727 -1.2995 -1.2995 -1.1305 -1.1305 -1.0265 -1.0265 -0.7931 -0.7931 -0.6542 -0.6542 -0.5791 -0.5791 -0.4664 -0.4664 -0.3428 -0.3428 -0.3013 -0.3013 -0.2160 -0.2160 -0.1822 -0.1822 -0.0140 -0.0140 0.0350 0.0350 0.1417 0.1417 0.2045 0.2045 0.7275 0.7275 0.8117 0.8117 0.8639 0.8639 0.9744 0.9744 1.0136 1.0136 1.0985 1.0985 1.2017 1.2017 1.2718 1.2718 1.3795 1.3795 1.4293 1.4293 1.5934 1.5934 1.6870 1.6870 1.9345 1.9345 2.0279 2.0279 2.1506 2.1506 2.2526 2.2526 3.7836 3.7836 3.9351 3.9351 3.9771 3.9771 4.1276 4.1276 4.4962 4.4962 4.5312 4.5312 4.7864 4.7864 4.8303 4.8303 8.3618 8.3618 8.9193 8.9193 9.0264 9.0265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2775 0.0065 ( 20077 PWs) bands (ev): -13.1914 -13.1914 -13.1033 -13.1033 -13.0550 -13.0550 -13.0196 -13.0196 -12.7812 -12.7812 -12.7531 -12.7531 -12.7022 -12.7022 -12.6868 -12.6868 -10.0208 -10.0208 -9.9516 -9.9516 -9.8489 -9.8489 -9.8202 -9.8202 -9.0607 -9.0607 -9.0118 -9.0118 -8.8944 -8.8944 -8.8473 -8.8473 -3.0663 -3.0663 -3.0279 -3.0279 -2.9528 -2.9528 -2.9180 -2.9180 -2.5030 -2.5030 -2.3294 -2.3294 -2.2149 -2.2149 -2.0661 -2.0661 -1.2863 -1.2863 -1.1744 -1.1744 -1.0887 -1.0887 -0.9861 -0.9861 -0.8958 -0.8958 -0.7646 -0.7646 -0.6836 -0.6836 -0.5904 -0.5904 -0.4094 -0.4094 -0.3320 -0.3320 -0.2693 -0.2693 -0.1935 -0.1935 -0.1640 -0.1640 -0.0793 -0.0793 0.0223 0.0223 0.0659 0.0659 0.7935 0.7935 0.8683 0.8683 0.9181 0.9181 0.9677 0.9677 1.0578 1.0578 1.1220 1.1220 1.1922 1.1922 1.3181 1.3181 1.4130 1.4130 1.4852 1.4852 1.6113 1.6113 1.6624 1.6624 1.8727 1.8727 2.0644 2.0644 2.1716 2.1716 2.2328 2.2328 3.8095 3.8095 3.9582 3.9582 4.0649 4.0649 4.1847 4.1847 4.4074 4.4074 4.5725 4.5725 4.7604 4.7604 4.8599 4.8599 8.5722 8.5722 8.8139 8.8139 9.0478 9.0479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2775-0.3088 ( 20092 PWs) bands (ev): -13.1624 -13.1624 -13.1088 -13.1088 -13.0615 -13.0615 -13.0199 -13.0199 -12.7916 -12.7916 -12.7652 -12.7652 -12.7069 -12.7069 -12.6849 -12.6849 -9.9725 -9.9725 -9.9363 -9.9363 -9.8800 -9.8800 -9.8333 -9.8333 -9.0831 -9.0831 -9.0195 -9.0195 -8.8836 -8.8836 -8.8317 -8.8317 -3.0450 -3.0450 -3.0086 -3.0086 -2.9733 -2.9733 -2.8883 -2.8883 -2.5847 -2.5847 -2.3933 -2.3933 -2.2566 -2.2566 -2.0927 -2.0927 -1.3927 -1.3927 -1.2249 -1.2249 -1.0621 -1.0621 -0.9592 -0.9592 -0.7677 -0.7677 -0.6998 -0.6998 -0.6294 -0.6294 -0.5233 -0.5233 -0.3808 -0.3808 -0.2786 -0.2786 -0.2286 -0.2286 -0.1960 -0.1960 -0.1361 -0.1361 -0.0711 -0.0711 0.0215 0.0215 0.1150 0.1150 0.7073 0.7073 0.8259 0.8259 0.8435 0.8435 0.9688 0.9688 1.0386 1.0386 1.0987 1.0987 1.2159 1.2159 1.2958 1.2958 1.4172 1.4172 1.4810 1.4810 1.5974 1.5974 1.7198 1.7198 1.8978 1.8978 2.0298 2.0298 2.1669 2.1669 2.2290 2.2290 3.7504 3.7504 3.8866 3.8866 4.0488 4.0488 4.1571 4.1571 4.5050 4.5050 4.5902 4.5902 4.7147 4.7147 4.8342 4.8342 8.5643 8.5643 8.8859 8.8859 9.0912 9.0912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2775 0.3218 ( 20068 PWs) bands (ev): -13.1724 -13.1724 -13.1048 -13.1048 -13.0420 -13.0420 -13.0319 -13.0319 -12.7906 -12.7906 -12.7587 -12.7587 -12.7037 -12.7037 -12.6975 -12.6975 -9.9823 -9.9823 -9.9170 -9.9170 -9.8663 -9.8663 -9.8555 -9.8555 -9.0843 -9.0843 -9.0363 -9.0363 -8.8583 -8.8583 -8.8386 -8.8386 -3.0535 -3.0535 -2.9946 -2.9946 -2.9492 -2.9492 -2.9126 -2.9126 -2.5405 -2.5405 -2.4919 -2.4919 -2.2093 -2.2093 -2.1466 -2.1466 -1.4407 -1.4407 -1.1469 -1.1469 -1.0500 -1.0500 -0.9172 -0.9172 -0.8105 -0.8105 -0.6667 -0.6667 -0.5451 -0.5451 -0.4649 -0.4649 -0.3724 -0.3724 -0.3357 -0.3357 -0.2465 -0.2465 -0.2060 -0.2060 -0.1589 -0.1589 -0.0701 -0.0701 0.0092 0.0092 0.0768 0.0768 0.7406 0.7406 0.8344 0.8344 0.9046 0.9046 0.9585 0.9585 1.0114 1.0114 1.0865 1.0865 1.1659 1.1659 1.2839 1.2839 1.4118 1.4118 1.4473 1.4473 1.6249 1.6249 1.7135 1.7135 1.9185 1.9185 1.9923 1.9923 2.1678 2.1678 2.2212 2.2212 3.8442 3.8442 3.8848 3.8848 4.0394 4.0394 4.0994 4.0994 4.4512 4.4512 4.5451 4.5451 4.7977 4.7977 4.8485 4.8485 8.6429 8.6429 8.9334 8.9334 9.0976 9.0978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5550-0.3284 ( 20052 PWs) bands (ev): -13.1237 -13.1237 -13.1070 -13.1070 -13.0654 -13.0654 -13.0537 -13.0537 -12.7569 -12.7569 -12.7448 -12.7448 -12.7360 -12.7360 -12.7180 -12.7180 -9.9616 -9.9616 -9.9417 -9.9417 -9.8769 -9.8769 -9.8382 -9.8382 -9.0713 -9.0713 -9.0516 -9.0516 -8.8678 -8.8678 -8.8310 -8.8310 -3.0500 -3.0500 -3.0063 -3.0063 -2.9627 -2.9627 -2.9035 -2.9035 -2.5753 -2.5753 -2.4220 -2.4220 -2.2600 -2.2600 -2.0992 -2.0992 -1.1096 -1.1096 -1.0707 -1.0707 -0.9726 -0.9726 -0.8808 -0.8808 -0.8140 -0.8140 -0.6748 -0.6748 -0.5965 -0.5965 -0.5808 -0.5808 -0.4561 -0.4561 -0.4001 -0.4001 -0.2858 -0.2858 -0.2424 -0.2424 -0.1798 -0.1798 -0.1370 -0.1370 -0.0998 -0.0998 -0.0791 -0.0791 0.7330 0.7330 0.8466 0.8466 0.8993 0.8993 0.9599 0.9599 1.0274 1.0274 1.1208 1.1208 1.1873 1.1873 1.2694 1.2694 1.4486 1.4486 1.5050 1.5050 1.6578 1.6578 1.7101 1.7101 1.9512 1.9512 1.9847 1.9847 2.1235 2.1235 2.1909 2.1909 3.7807 3.7807 3.9127 3.9127 4.0359 4.0359 4.1630 4.1630 4.4601 4.4601 4.5926 4.5926 4.7344 4.7344 4.8518 4.8518 8.8000 8.8000 8.8922 8.8922 9.0776 9.0777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8502 ev ! total energy = -544.07599736 Ry Harris-Foulkes estimate = -544.07599736 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.61294223 Ry hartree contribution = 76.27920344 Ry xc contribution = -212.27787961 Ry ewald contribution = -345.46437895 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ICl.save init_run : 5.66s CPU 5.85s WALL ( 1 calls) electrons : 223.16s CPU 224.75s WALL ( 1 calls) Called by init_run: wfcinit : 5.07s CPU 5.19s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 193.05s CPU 194.34s WALL ( 11 calls) sum_band : 27.58s CPU 27.81s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.10s WALL ( 11 calls) newd : 2.48s CPU 2.50s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.63s WALL ( 437 calls) cegterg : 183.30s CPU 184.51s WALL ( 209 calls) Called by sum_band: sum_band:bec : 4.01s CPU 4.00s WALL ( 209 calls) addusdens : 1.14s CPU 1.15s WALL ( 11 calls) Called by *egterg: h_psi : 117.46s CPU 118.66s WALL ( 1118 calls) s_psi : 16.69s CPU 16.65s WALL ( 1118 calls) g_psi : 0.18s CPU 0.17s WALL ( 890 calls) cdiaghg : 33.68s CPU 33.76s WALL ( 1080 calls) cegterg:over : 7.38s CPU 7.39s WALL ( 890 calls) cegterg:upda : 5.65s CPU 5.71s WALL ( 890 calls) cegterg:last : 2.08s CPU 2.12s WALL ( 209 calls) cdiaghg:chol : 1.66s CPU 1.59s WALL ( 1080 calls) cdiaghg:inve : 1.19s CPU 1.25s WALL ( 1080 calls) cdiaghg:para : 2.41s CPU 2.48s WALL ( 2160 calls) Called by h_psi: h_psi:vloc : 91.92s CPU 93.03s WALL ( 1118 calls) h_psi:vnl : 25.25s CPU 25.36s WALL ( 1118 calls) add_vuspsi : 13.37s CPU 13.48s WALL ( 1118 calls) General routines calbec : 16.16s CPU 16.16s WALL ( 1327 calls) fft : 0.28s CPU 0.28s WALL ( 335 calls) ffts : 0.04s CPU 0.06s WALL ( 88 calls) fftw : 104.16s CPU 105.55s WALL ( 355020 calls) interpolate : 0.12s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 54.71s CPU 55.31s WALL ( 355443 calls) PWSCF : 3m58.94s CPU 4m 3.59s WALL This run was terminated on: 10: 7:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=