Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:22:49 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 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 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 210 65 18 9906 1719 252 Max 211 66 19 9911 1748 255 Sum 15169 4741 1313 713395 124859 18237 bravais-lattice index = 14 lattice parameter (alat) = 19.4328 a.u. unit-cell volume = 2614.9115 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 19.432787 celldm(2)= 1.000000 celldm(3)= 0.450766 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.612465 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.612465 0.790498 0.000000 ) a(3) = ( 0.000000 0.000000 0.450766 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.774783 -0.000000 ) b(2) = ( 0.000000 1.265025 -0.000000 ) b(3) = ( 0.000000 0.000000 2.218447 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hg read from file: /users/gautes/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. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) Cd 12.00 112.41100 Cd( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.4436894), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8873788), wk = 0.0444444 k( 4) = ( 0.0000000 0.4216751 -0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.4216751 0.4436894), wk = 0.0888889 k( 6) = ( 0.0000000 0.4216751 0.8873788), wk = 0.0888889 k( 7) = ( 0.3333333 0.2582611 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.2582611 0.4436894), wk = 0.0888889 k( 9) = ( 0.3333333 0.2582611 0.8873788), wk = 0.0888889 k( 10) = ( 0.3333333 0.6799362 -0.0000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.6799362 0.4436894), wk = 0.0888889 k( 12) = ( 0.3333333 0.6799362 0.8873788), wk = 0.0888889 k( 13) = ( 0.3333333 -0.1634140 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 -0.1634140 0.4436894), wk = 0.0888889 k( 15) = ( 0.3333333 -0.1634140 0.8873788), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0888889 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0888889 k( 7) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0888889 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 13) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0888889 k( 15) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0888889 Dense grid: 713395 G-vectors FFT dimensions: ( 160, 160, 72) Smooth grid: 124859 G-vectors FFT dimensions: ( 90, 90, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 440, 178) NL pseudopotentials 1.56 Mb ( 220, 464) Each V/rho on FFT grid 0.39 Mb ( 25600) Each G-vector array 0.08 Mb ( 9911) G-vector shells 0.04 Mb ( 5032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.78 Mb ( 440, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.52 Mb ( 464, 2, 178) Arrays for rho mixing 3.12 Mb ( 25600, 8) Initial potential from superposition of free atoms starting charge 147.98400, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 128.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 3.9 total cpu time spent up to now is 50.2 secs total energy = -1002.66480139 Ry Harris-Foulkes estimate = -1003.36379186 Ry estimated scf accuracy < 0.87825876 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 4.7 total cpu time spent up to now is 78.6 secs total energy = -1002.77570746 Ry Harris-Foulkes estimate = -1003.54391945 Ry estimated scf accuracy < 1.62264419 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 4.3 total cpu time spent up to now is 100.9 secs total energy = -1003.08777828 Ry Harris-Foulkes estimate = -1003.15764095 Ry estimated scf accuracy < 0.16429742 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.3 total cpu time spent up to now is 122.7 secs total energy = -1003.12449649 Ry Harris-Foulkes estimate = -1003.13128955 Ry estimated scf accuracy < 0.01457747 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-06, avg # of iterations = 6.8 total cpu time spent up to now is 157.0 secs total energy = -1003.13078780 Ry Harris-Foulkes estimate = -1003.13412916 Ry estimated scf accuracy < 0.00824766 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 5.8 total cpu time spent up to now is 177.9 secs total energy = -1003.13193512 Ry Harris-Foulkes estimate = -1003.13257833 Ry estimated scf accuracy < 0.00154384 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 3.9 total cpu time spent up to now is 197.2 secs total energy = -1003.13218424 Ry Harris-Foulkes estimate = -1003.13225686 Ry estimated scf accuracy < 0.00015856 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 4.0 total cpu time spent up to now is 225.4 secs total energy = -1003.13229317 Ry Harris-Foulkes estimate = -1003.13232003 Ry estimated scf accuracy < 0.00005747 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 241.8 secs total energy = -1003.13229718 Ry Harris-Foulkes estimate = -1003.13230142 Ry estimated scf accuracy < 0.00000768 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 4.0 total cpu time spent up to now is 267.5 secs total energy = -1003.13230002 Ry Harris-Foulkes estimate = -1003.13230182 Ry estimated scf accuracy < 0.00000406 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 3.1 total cpu time spent up to now is 285.4 secs total energy = -1003.13230077 Ry Harris-Foulkes estimate = -1003.13230154 Ry estimated scf accuracy < 0.00000252 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.4 total cpu time spent up to now is 301.4 secs total energy = -1003.13230114 Ry Harris-Foulkes estimate = -1003.13230116 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 4.0 total cpu time spent up to now is 329.9 secs total energy = -1003.13230117 Ry Harris-Foulkes estimate = -1003.13230117 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.9 total cpu time spent up to now is 348.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15587 PWs) bands (ev): -7.6337 -7.6337 -7.4929 -7.4929 -7.2151 -7.2151 -6.9031 -6.9031 -6.7888 -6.7888 -6.7756 -6.7756 -6.5057 -6.5057 -6.4832 -6.4832 -1.2884 -1.2884 -1.2700 -1.2700 -1.2521 -1.2521 -1.1283 -1.1283 -1.0478 -1.0478 -1.0085 -1.0085 -0.9896 -0.9896 -0.9755 -0.9755 -0.9094 -0.9094 -0.7839 -0.7839 -0.6566 -0.6566 -0.6300 -0.6300 -0.5695 -0.5695 -0.5536 -0.5536 -0.4725 -0.4725 -0.4176 -0.4176 -0.3286 -0.3286 -0.3082 -0.3082 -0.2646 -0.2646 -0.2646 -0.2646 -0.2007 -0.2007 -0.1304 -0.1304 -0.1023 -0.1023 -0.0212 -0.0212 0.0143 0.0143 0.0398 0.0398 0.0614 0.0614 0.1536 0.1536 0.5633 0.5633 0.8071 0.8071 1.2844 1.2844 1.3511 1.3511 1.3659 1.3659 1.4656 1.4656 1.5231 1.5231 1.6346 1.6346 1.6511 1.6511 1.6570 1.6570 1.7345 1.7345 1.9021 1.9021 2.3012 2.3012 2.4494 2.4494 2.8892 2.8892 2.9820 2.9820 3.1053 3.1053 3.2401 3.2401 3.5403 3.5403 3.6573 3.6573 3.8400 3.8400 3.8661 3.8661 4.1699 4.1699 4.2783 4.2783 4.3147 4.3147 4.9918 4.9918 5.0156 5.0156 5.1677 5.1677 5.1737 5.1737 5.2663 5.2663 5.3685 5.3685 5.5236 5.5236 5.5666 5.5666 5.6533 5.6533 5.9649 5.9649 6.1698 6.1698 7.4849 7.4849 8.5303 8.5303 8.5321 8.5321 8.6830 8.6830 8.8926 8.8926 9.1531 9.1531 9.9205 9.9205 10.2345 10.2345 10.3821 10.3821 11.4848 11.4848 11.6922 11.6922 11.8777 11.8777 12.3847 12.3847 12.5796 12.5796 12.7209 12.7209 12.8209 12.8209 12.9754 12.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4437 ( 15572 PWs) bands (ev): -7.5824 -7.5824 -7.4783 -7.4783 -7.1650 -7.1650 -6.8447 -6.8447 -6.6438 -6.6438 -6.6267 -6.6267 -6.4707 -6.4707 -6.3396 -6.3396 -1.5779 -1.5779 -1.5541 -1.5541 -1.3655 -1.3655 -1.2842 -1.2842 -1.0266 -1.0266 -1.0027 -1.0027 -0.9988 -0.9988 -0.9759 -0.9759 -0.9716 -0.9716 -0.8819 -0.8819 -0.8659 -0.8659 -0.7115 -0.7115 -0.5931 -0.5931 -0.5149 -0.5149 -0.4691 -0.4691 -0.3762 -0.3762 -0.3321 -0.3321 -0.3241 -0.3241 -0.2803 -0.2803 -0.2495 -0.2495 -0.2319 -0.2319 -0.2023 -0.2023 -0.1436 -0.1436 -0.0377 -0.0377 -0.0256 -0.0256 -0.0003 -0.0003 0.0382 0.0382 0.0797 0.0797 0.5763 0.5763 0.7550 0.7550 1.2034 1.2034 1.2625 1.2625 1.3349 1.3349 1.3537 1.3537 1.5224 1.5224 1.5728 1.5728 1.6973 1.6973 1.7357 1.7357 1.7919 1.7919 1.8773 1.8773 2.3310 2.3310 2.4444 2.4444 2.5577 2.5577 2.7413 2.7413 2.9264 2.9264 3.0479 3.0479 3.2985 3.2985 3.6892 3.6892 3.8110 3.8110 3.8921 3.8921 4.0171 4.0171 4.5234 4.5234 4.6239 4.6239 4.7251 4.7251 4.9683 4.9683 5.0453 5.0453 5.2423 5.2423 5.4182 5.4182 5.4858 5.4858 5.5540 5.5540 5.6198 5.6198 5.7993 5.7993 6.0306 6.0306 6.1089 6.1089 8.6026 8.6026 9.0980 9.0980 9.2428 9.2428 9.4025 9.4025 9.5068 9.5068 9.6738 9.6738 9.9971 9.9971 10.3106 10.3106 10.6488 10.6488 10.9207 10.9207 10.9841 10.9841 11.7574 11.7574 12.1726 12.1726 12.2620 12.2620 12.7439 12.7439 12.9030 12.9030 13.1182 13.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8874 ( 15632 PWs) bands (ev): -7.5139 -7.5139 -7.4545 -7.4545 -7.0903 -7.0903 -6.6879 -6.6879 -6.4674 -6.4674 -6.3735 -6.3735 -6.3475 -6.3475 -6.0198 -6.0198 -1.9400 -1.9400 -1.9026 -1.9026 -1.8104 -1.8104 -1.7914 -1.7914 -1.3225 -1.3225 -1.1162 -1.1162 -1.0350 -1.0350 -0.9983 -0.9983 -0.9800 -0.9800 -0.9486 -0.9486 -0.9116 -0.9116 -0.8510 -0.8510 -0.7569 -0.7569 -0.6480 -0.6480 -0.5244 -0.5244 -0.4994 -0.4994 -0.3690 -0.3690 -0.3507 -0.3507 -0.3357 -0.3357 -0.2624 -0.2624 -0.2509 -0.2509 -0.2080 -0.2080 -0.1666 -0.1666 -0.1311 -0.1311 -0.0408 -0.0408 -0.0251 -0.0251 0.0315 0.0315 0.1399 0.1399 0.6506 0.6506 0.7496 0.7496 1.0991 1.0991 1.2178 1.2178 1.2818 1.2818 1.3425 1.3425 1.5420 1.5420 1.5939 1.5939 1.6916 1.6916 1.8464 1.8464 1.9069 1.9069 2.0207 2.0207 2.2423 2.2423 2.4734 2.4734 2.5277 2.5277 2.6977 2.6977 2.7321 2.7321 2.8076 2.8076 2.8916 2.8916 3.6643 3.6643 4.0081 4.0081 4.1472 4.1472 4.2816 4.2816 4.3667 4.3667 4.4390 4.4390 4.6145 4.6145 4.8829 4.8829 5.0612 5.0612 5.2454 5.2454 5.2648 5.2648 5.4280 5.4280 5.6403 5.6403 5.7029 5.7029 5.7656 5.7656 5.9866 5.9866 6.3227 6.3227 9.2314 9.2314 9.2471 9.2471 9.5925 9.5925 9.8084 9.8084 9.8374 9.8374 10.2066 10.2066 10.9248 10.9248 11.1075 11.1075 11.2066 11.2066 11.7880 11.7880 11.9473 11.9473 12.0520 12.0520 12.2836 12.2836 12.3464 12.3464 12.6796 12.6796 12.7487 12.7487 12.7796 12.7796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4217-0.0000 ( 15587 PWs) bands (ev): -7.5909 -7.5909 -7.5208 -7.5208 -7.2018 -7.2018 -7.0057 -7.0057 -6.7511 -6.7511 -6.7399 -6.7399 -6.5111 -6.5111 -6.4814 -6.4814 -1.2854 -1.2854 -1.2755 -1.2755 -1.2439 -1.2439 -1.1273 -1.1273 -1.0462 -1.0462 -1.0123 -1.0123 -0.9899 -0.9899 -0.9694 -0.9694 -0.9211 -0.9211 -0.7757 -0.7757 -0.6381 -0.6381 -0.6302 -0.6302 -0.5654 -0.5654 -0.5418 -0.5418 -0.4757 -0.4757 -0.4128 -0.4128 -0.3429 -0.3429 -0.3209 -0.3209 -0.2659 -0.2659 -0.2458 -0.2458 -0.2250 -0.2250 -0.0992 -0.0992 -0.0723 -0.0723 -0.0446 -0.0446 0.0102 0.0102 0.0443 0.0443 0.0845 0.0845 0.1326 0.1326 0.5619 0.5619 0.8244 0.8244 1.3019 1.3019 1.3250 1.3250 1.3477 1.3477 1.3900 1.3900 1.5050 1.5050 1.5763 1.5763 1.6628 1.6628 1.7027 1.7027 1.7924 1.7924 1.8894 1.8894 2.4487 2.4487 2.6123 2.6123 2.7880 2.7880 3.0059 3.0059 3.1626 3.1626 3.2011 3.2011 3.5115 3.5115 3.6866 3.6866 3.7456 3.7456 3.8330 3.8330 3.9038 3.9038 4.1529 4.1529 4.5841 4.5841 4.6426 4.6426 4.9344 4.9344 5.1087 5.1087 5.2357 5.2357 5.2537 5.2537 5.3353 5.3353 5.4378 5.4378 5.5986 5.5986 5.7529 5.7529 5.9028 5.9028 6.1738 6.1738 8.1949 8.1949 8.4097 8.4097 8.8513 8.8513 8.9063 8.9063 8.9769 8.9769 9.3770 9.3770 9.7075 9.7075 9.8090 9.8090 10.7275 10.7275 11.5887 11.5887 11.9022 11.9022 12.0302 12.0302 12.3007 12.3007 12.4209 12.4209 12.5250 12.5250 12.8763 12.8763 12.9750 12.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0860 0.0860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4217 0.4437 ( 15600 PWs) bands (ev): -7.5517 -7.5517 -7.5001 -7.5001 -7.1535 -7.1535 -6.8974 -6.8974 -6.6310 -6.6310 -6.6060 -6.6060 -6.4688 -6.4688 -6.3485 -6.3485 -1.5769 -1.5769 -1.5503 -1.5503 -1.3635 -1.3635 -1.2757 -1.2757 -1.0256 -1.0256 -1.0100 -1.0100 -0.9988 -0.9988 -0.9805 -0.9805 -0.9555 -0.9555 -0.8842 -0.8842 -0.8677 -0.8677 -0.7207 -0.7207 -0.5972 -0.5972 -0.5037 -0.5037 -0.4489 -0.4489 -0.3598 -0.3598 -0.3409 -0.3409 -0.3201 -0.3201 -0.2839 -0.2839 -0.2691 -0.2691 -0.2467 -0.2467 -0.2103 -0.2103 -0.1362 -0.1362 -0.0448 -0.0448 -0.0306 -0.0306 0.0111 0.0111 0.0436 0.0436 0.0976 0.0976 0.5769 0.5769 0.7657 0.7657 1.2086 1.2086 1.2677 1.2677 1.3219 1.3219 1.3609 1.3609 1.5103 1.5103 1.5959 1.5959 1.7073 1.7073 1.7381 1.7381 1.7978 1.7978 1.8879 1.8879 2.3399 2.3399 2.4917 2.4917 2.5998 2.5998 2.8269 2.8269 2.9489 2.9489 3.0380 3.0380 3.3498 3.3498 3.5492 3.5492 3.6709 3.6709 3.7483 3.7483 3.9418 3.9418 4.2798 4.2798 4.6135 4.6135 4.7828 4.7828 4.9149 4.9149 5.0443 5.0443 5.2145 5.2145 5.3014 5.3014 5.3894 5.3894 5.5694 5.5694 5.7943 5.7943 5.9082 5.9082 6.0997 6.0997 6.1770 6.1770 9.0557 9.0557 9.3896 9.3896 9.4843 9.4843 9.5803 9.5803 9.7272 9.7272 9.7770 9.7770 9.8631 9.8631 9.9436 9.9436 10.8746 10.8746 10.9823 10.9823 11.1570 11.1570 11.7950 11.7950 12.0160 12.0160 12.1629 12.1629 12.3350 12.3350 12.5438 12.5438 12.6948 12.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4217 0.8874 ( 15629 PWs) bands (ev): -7.4984 -7.4984 -7.4688 -7.4688 -7.0889 -7.0889 -6.6732 -6.6732 -6.4662 -6.4662 -6.3974 -6.3974 -6.3364 -6.3364 -6.0339 -6.0339 -1.9404 -1.9404 -1.9010 -1.9010 -1.8100 -1.8100 -1.7898 -1.7898 -1.2942 -1.2942 -1.0936 -1.0936 -1.0546 -1.0546 -1.0135 -1.0135 -0.9798 -0.9798 -0.9539 -0.9539 -0.8944 -0.8944 -0.8507 -0.8507 -0.7660 -0.7660 -0.6681 -0.6681 -0.5418 -0.5418 -0.4802 -0.4802 -0.3813 -0.3813 -0.3419 -0.3419 -0.3030 -0.3030 -0.2752 -0.2752 -0.2598 -0.2598 -0.2276 -0.2276 -0.1779 -0.1779 -0.0877 -0.0877 -0.0518 -0.0518 -0.0250 -0.0250 0.0634 0.0634 0.1232 0.1232 0.6592 0.6592 0.7526 0.7526 1.1627 1.1627 1.2317 1.2317 1.3105 1.3105 1.3455 1.3455 1.5238 1.5238 1.6242 1.6242 1.7245 1.7245 1.8441 1.8441 1.8882 1.8882 1.9682 1.9682 2.2163 2.2163 2.4525 2.4525 2.5522 2.5522 2.6093 2.6093 2.8032 2.8032 2.9019 2.9019 3.0234 3.0234 3.1259 3.1259 3.8635 3.8635 4.2077 4.2077 4.2384 4.2384 4.4941 4.4941 4.5556 4.5556 4.6218 4.6218 4.8936 4.8936 5.0099 5.0099 5.1279 5.1279 5.3084 5.3084 5.5021 5.5021 5.5977 5.5977 5.7256 5.7256 5.7973 5.7973 6.0251 6.0251 6.2182 6.2182 9.5126 9.5126 9.6974 9.6974 9.7715 9.7715 9.9571 9.9571 10.0322 10.0322 10.1475 10.1475 10.7961 10.7961 10.8902 10.8902 11.6241 11.6241 11.8388 11.8388 11.9919 11.9919 12.0578 12.0578 12.1366 12.1366 12.2778 12.2778 12.4448 12.4449 12.5171 12.5171 12.6948 12.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2583-0.0000 ( 15587 PWs) bands (ev): -7.5909 -7.5909 -7.5208 -7.5208 -7.2018 -7.2018 -7.0057 -7.0057 -6.7512 -6.7512 -6.7399 -6.7399 -6.5111 -6.5111 -6.4814 -6.4814 -1.2854 -1.2854 -1.2755 -1.2755 -1.2439 -1.2439 -1.1273 -1.1273 -1.0462 -1.0462 -1.0123 -1.0123 -0.9899 -0.9899 -0.9694 -0.9694 -0.9211 -0.9211 -0.7757 -0.7757 -0.6381 -0.6381 -0.6302 -0.6302 -0.5654 -0.5654 -0.5418 -0.5418 -0.4757 -0.4757 -0.4128 -0.4128 -0.3429 -0.3429 -0.3209 -0.3209 -0.2659 -0.2659 -0.2458 -0.2458 -0.2250 -0.2250 -0.0992 -0.0992 -0.0723 -0.0723 -0.0446 -0.0446 0.0102 0.0102 0.0443 0.0443 0.0845 0.0845 0.1326 0.1326 0.5619 0.5619 0.8244 0.8244 1.3019 1.3019 1.3250 1.3250 1.3477 1.3477 1.3900 1.3900 1.5050 1.5050 1.5763 1.5763 1.6628 1.6628 1.7027 1.7027 1.7924 1.7924 1.8894 1.8894 2.4487 2.4487 2.6123 2.6123 2.7880 2.7880 3.0059 3.0059 3.1626 3.1626 3.2011 3.2011 3.5115 3.5115 3.6866 3.6866 3.7456 3.7456 3.8330 3.8330 3.9038 3.9038 4.1529 4.1529 4.5841 4.5841 4.6426 4.6426 4.9344 4.9344 5.1087 5.1087 5.2357 5.2357 5.2537 5.2537 5.3353 5.3353 5.4378 5.4378 5.5986 5.5986 5.7529 5.7529 5.9028 5.9028 6.1738 6.1738 8.1949 8.1949 8.4097 8.4097 8.8513 8.8513 8.9063 8.9063 8.9769 8.9769 9.3770 9.3770 9.7075 9.7075 9.8090 9.8090 10.7275 10.7275 11.5887 11.5887 11.9022 11.9022 12.0302 12.0302 12.3007 12.3007 12.4209 12.4209 12.5250 12.5250 12.8763 12.8763 12.9750 12.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0860 0.0860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2583 0.4437 ( 15600 PWs) bands (ev): -7.5517 -7.5517 -7.5001 -7.5001 -7.1535 -7.1535 -6.8974 -6.8974 -6.6310 -6.6310 -6.6060 -6.6060 -6.4688 -6.4688 -6.3485 -6.3485 -1.5769 -1.5769 -1.5503 -1.5503 -1.3635 -1.3635 -1.2757 -1.2757 -1.0256 -1.0256 -1.0100 -1.0100 -0.9988 -0.9988 -0.9805 -0.9805 -0.9555 -0.9555 -0.8842 -0.8842 -0.8677 -0.8677 -0.7207 -0.7207 -0.5972 -0.5972 -0.5037 -0.5037 -0.4489 -0.4489 -0.3598 -0.3598 -0.3409 -0.3409 -0.3201 -0.3201 -0.2839 -0.2839 -0.2691 -0.2691 -0.2467 -0.2467 -0.2103 -0.2103 -0.1362 -0.1362 -0.0448 -0.0448 -0.0306 -0.0306 0.0111 0.0111 0.0436 0.0436 0.0976 0.0976 0.5769 0.5769 0.7657 0.7657 1.2086 1.2086 1.2677 1.2677 1.3219 1.3219 1.3609 1.3609 1.5103 1.5103 1.5959 1.5959 1.7073 1.7073 1.7381 1.7381 1.7978 1.7978 1.8879 1.8879 2.3399 2.3399 2.4917 2.4917 2.5998 2.5998 2.8269 2.8269 2.9489 2.9489 3.0380 3.0380 3.3498 3.3498 3.5492 3.5492 3.6709 3.6709 3.7483 3.7483 3.9418 3.9418 4.2798 4.2798 4.6135 4.6135 4.7828 4.7828 4.9149 4.9149 5.0443 5.0443 5.2145 5.2145 5.3014 5.3014 5.3894 5.3894 5.5694 5.5694 5.7943 5.7943 5.9082 5.9082 6.0997 6.0997 6.1770 6.1770 9.0557 9.0557 9.3896 9.3896 9.4843 9.4843 9.5803 9.5803 9.7272 9.7272 9.7770 9.7770 9.8631 9.8631 9.9437 9.9437 10.8746 10.8746 10.9823 10.9823 11.1570 11.1570 11.7950 11.7950 12.0160 12.0160 12.1629 12.1629 12.3350 12.3350 12.5438 12.5438 12.6948 12.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2583 0.8874 ( 15629 PWs) bands (ev): -7.4984 -7.4984 -7.4688 -7.4688 -7.0889 -7.0889 -6.6732 -6.6732 -6.4662 -6.4662 -6.3974 -6.3974 -6.3364 -6.3364 -6.0339 -6.0339 -1.9404 -1.9404 -1.9010 -1.9010 -1.8100 -1.8100 -1.7898 -1.7898 -1.2942 -1.2942 -1.0936 -1.0936 -1.0546 -1.0546 -1.0135 -1.0135 -0.9798 -0.9798 -0.9539 -0.9539 -0.8944 -0.8944 -0.8507 -0.8507 -0.7660 -0.7660 -0.6681 -0.6681 -0.5418 -0.5418 -0.4802 -0.4802 -0.3813 -0.3813 -0.3419 -0.3419 -0.3030 -0.3030 -0.2752 -0.2752 -0.2598 -0.2598 -0.2276 -0.2276 -0.1779 -0.1779 -0.0877 -0.0877 -0.0518 -0.0518 -0.0250 -0.0250 0.0634 0.0634 0.1232 0.1232 0.6592 0.6592 0.7526 0.7526 1.1627 1.1627 1.2317 1.2317 1.3105 1.3105 1.3455 1.3455 1.5238 1.5238 1.6242 1.6242 1.7245 1.7245 1.8441 1.8441 1.8882 1.8882 1.9682 1.9682 2.2163 2.2163 2.4525 2.4525 2.5522 2.5522 2.6093 2.6093 2.8032 2.8032 2.9019 2.9019 3.0234 3.0234 3.1259 3.1259 3.8635 3.8635 4.2077 4.2077 4.2384 4.2384 4.4941 4.4941 4.5556 4.5556 4.6218 4.6218 4.8936 4.8936 5.0099 5.0099 5.1279 5.1279 5.3084 5.3084 5.5021 5.5021 5.5977 5.5977 5.7256 5.7256 5.7973 5.7973 6.0251 6.0251 6.2182 6.2182 9.5126 9.5126 9.6974 9.6974 9.7715 9.7715 9.9571 9.9571 10.0322 10.0322 10.1475 10.1475 10.7961 10.7961 10.8902 10.8902 11.6241 11.6241 11.8388 11.8388 11.9919 11.9919 12.0578 12.0578 12.1366 12.1366 12.2778 12.2778 12.4449 12.4449 12.5171 12.5172 12.6948 12.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6799-0.0000 ( 15603 PWs) bands (ev): -7.5723 -7.5723 -7.5262 -7.5262 -7.2236 -7.2236 -7.0151 -7.0151 -6.7502 -6.7502 -6.7302 -6.7302 -6.5030 -6.5030 -6.4811 -6.4811 -1.2863 -1.2863 -1.2786 -1.2786 -1.2397 -1.2397 -1.1282 -1.1282 -1.0419 -1.0419 -1.0224 -1.0224 -0.9841 -0.9841 -0.9602 -0.9602 -0.9254 -0.9254 -0.7782 -0.7782 -0.6378 -0.6378 -0.6255 -0.6255 -0.5741 -0.5741 -0.5293 -0.5293 -0.4788 -0.4788 -0.4088 -0.4088 -0.3468 -0.3468 -0.3237 -0.3237 -0.2643 -0.2643 -0.2495 -0.2495 -0.1963 -0.1963 -0.1141 -0.1141 -0.0653 -0.0653 -0.0255 -0.0255 0.0065 0.0065 0.0335 0.0335 0.0829 0.0829 0.1255 0.1255 0.5713 0.5713 0.7863 0.7863 1.2731 1.2731 1.2930 1.2930 1.3509 1.3509 1.3584 1.3584 1.4889 1.4889 1.5796 1.5796 1.6532 1.6532 1.7384 1.7384 1.7873 1.7873 1.8866 1.8866 2.3964 2.3964 2.6751 2.6751 2.7920 2.7920 3.0666 3.0666 3.2739 3.2739 3.3132 3.3132 3.6227 3.6227 3.6515 3.6515 3.7262 3.7262 3.8163 3.8163 4.0625 4.0625 4.1840 4.1840 4.2199 4.2199 4.5214 4.5214 4.7033 4.7033 5.0714 5.0714 5.1387 5.1387 5.3236 5.3236 5.4107 5.4107 5.5394 5.5394 5.6811 5.6811 5.7767 5.7767 5.9786 5.9786 6.1146 6.1146 8.2106 8.2106 8.5911 8.5911 8.6179 8.6179 8.9874 8.9874 9.3688 9.3688 9.4617 9.4617 9.5750 9.5750 9.6005 9.6005 10.4504 10.4504 11.6235 11.6235 11.9375 11.9375 11.9915 11.9915 12.2976 12.2976 12.3804 12.3804 12.4151 12.4151 12.7870 12.7870 13.1347 13.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1466 0.1466 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6799 0.4437 ( 15631 PWs) bands (ev): -7.5417 -7.5417 -7.5030 -7.5030 -7.1616 -7.1616 -6.9058 -6.9058 -6.6370 -6.6370 -6.5987 -6.5987 -6.4683 -6.4683 -6.3401 -6.3401 -1.5781 -1.5781 -1.5479 -1.5479 -1.3655 -1.3655 -1.2733 -1.2733 -1.0254 -1.0254 -1.0166 -1.0166 -0.9955 -0.9955 -0.9794 -0.9794 -0.9509 -0.9509 -0.8840 -0.8840 -0.8645 -0.8645 -0.7250 -0.7250 -0.6009 -0.6009 -0.4961 -0.4961 -0.4515 -0.4515 -0.3572 -0.3572 -0.3349 -0.3349 -0.3211 -0.3211 -0.2924 -0.2924 -0.2743 -0.2743 -0.2521 -0.2521 -0.1878 -0.1878 -0.1457 -0.1457 -0.0504 -0.0504 -0.0201 -0.0201 0.0084 0.0084 0.0438 0.0438 0.0973 0.0973 0.5803 0.5803 0.7465 0.7465 1.2025 1.2025 1.2533 1.2533 1.3271 1.3271 1.3491 1.3491 1.5041 1.5041 1.5956 1.5956 1.7196 1.7196 1.7391 1.7391 1.8004 1.8004 1.8923 1.8923 2.3216 2.3216 2.4827 2.4827 2.6211 2.6211 2.8403 2.8403 2.9077 2.9077 3.1787 3.1787 3.2643 3.2643 3.4873 3.4873 3.6467 3.6467 3.8247 3.8247 4.0601 4.0601 4.2715 4.2715 4.6087 4.6087 4.7558 4.7558 4.9138 4.9138 5.0513 5.0513 5.1825 5.1825 5.2515 5.2515 5.4216 5.4216 5.5557 5.5557 5.7484 5.7484 5.9018 5.9018 6.0701 6.0701 6.1764 6.1764 9.3282 9.3282 9.3516 9.3516 9.5305 9.5305 9.5421 9.5421 9.6277 9.6277 9.7276 9.7276 9.8084 9.8084 9.9520 9.9520 10.8680 10.8680 11.2470 11.2470 11.3998 11.3998 11.6944 11.6944 11.9543 11.9543 12.1582 12.1582 12.2377 12.2377 12.3475 12.3475 12.5688 12.5688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7732 0.7732 0.3793 0.3793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6799 0.8874 ( 15610 PWs) bands (ev): -7.4967 -7.4967 -7.4693 -7.4693 -7.0897 -7.0897 -6.6679 -6.6679 -6.4653 -6.4653 -6.4036 -6.4036 -6.3459 -6.3459 -6.0247 -6.0247 -1.9402 -1.9402 -1.9011 -1.9011 -1.8093 -1.8093 -1.7902 -1.7902 -1.2837 -1.2837 -1.0942 -1.0942 -1.0661 -1.0661 -1.0218 -1.0218 -0.9807 -0.9807 -0.9513 -0.9513 -0.8947 -0.8947 -0.8431 -0.8431 -0.7610 -0.7610 -0.6766 -0.6766 -0.5432 -0.5432 -0.4846 -0.4846 -0.3844 -0.3844 -0.3221 -0.3221 -0.3032 -0.3032 -0.2765 -0.2765 -0.2574 -0.2574 -0.2421 -0.2421 -0.1691 -0.1691 -0.0844 -0.0844 -0.0543 -0.0543 -0.0224 -0.0224 0.0724 0.0724 0.1122 0.1122 0.6600 0.6600 0.7560 0.7560 1.1454 1.1454 1.2561 1.2561 1.3289 1.3289 1.3576 1.3576 1.5213 1.5213 1.6379 1.6379 1.7221 1.7221 1.8251 1.8251 1.8923 1.8923 1.9673 1.9673 2.0872 2.0872 2.4559 2.4559 2.6020 2.6020 2.6373 2.6373 2.7339 2.7339 2.9577 2.9577 3.0655 3.0655 3.1469 3.1469 3.9634 3.9634 4.0463 4.0463 4.2676 4.2676 4.3730 4.3730 4.5778 4.5778 4.6652 4.6652 4.8580 4.8580 4.9618 4.9618 5.1689 5.1689 5.2631 5.2631 5.5693 5.5693 5.6516 5.6516 5.7402 5.7402 5.8566 5.8566 5.9494 5.9494 6.2754 6.2754 9.2866 9.2866 9.6447 9.6447 9.7620 9.7620 9.9271 9.9271 10.1391 10.1391 10.3696 10.3696 10.6331 10.6331 11.3562 11.3562 11.5280 11.5280 11.7986 11.7986 11.9775 11.9775 12.1018 12.1018 12.1855 12.1855 12.2310 12.2310 12.3813 12.3813 12.4798 12.4798 12.6071 12.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1634-0.0000 ( 15657 PWs) bands (ev): -7.6087 -7.6087 -7.4936 -7.4936 -7.2547 -7.2547 -6.9261 -6.9261 -6.8033 -6.8033 -6.7394 -6.7394 -6.4881 -6.4881 -6.4822 -6.4822 -1.2907 -1.2907 -1.2772 -1.2772 -1.2404 -1.2404 -1.1317 -1.1317 -1.0443 -1.0443 -1.0203 -1.0203 -0.9918 -0.9918 -0.9536 -0.9536 -0.9116 -0.9116 -0.7905 -0.7905 -0.6444 -0.6444 -0.6307 -0.6307 -0.5745 -0.5745 -0.5474 -0.5474 -0.4845 -0.4845 -0.3987 -0.3987 -0.3319 -0.3319 -0.3300 -0.3300 -0.2727 -0.2727 -0.2090 -0.2090 -0.1860 -0.1860 -0.1316 -0.1316 -0.0726 -0.0726 -0.0227 -0.0227 0.0007 0.0007 0.0249 0.0249 0.0696 0.0696 0.1349 0.1349 0.5852 0.5852 0.7106 0.7106 1.2536 1.2536 1.2776 1.2776 1.3610 1.3610 1.3891 1.3891 1.4459 1.4459 1.6099 1.6099 1.6537 1.6537 1.7139 1.7139 1.7933 1.7933 1.9150 1.9150 2.2685 2.2685 2.5608 2.5608 2.9108 2.9108 3.1314 3.1314 3.1951 3.1951 3.5023 3.5023 3.6177 3.6177 3.6595 3.6595 3.8324 3.8324 3.8703 3.8703 4.1070 4.1070 4.2467 4.2467 4.3005 4.3005 4.5500 4.5500 4.7815 4.7815 5.0233 5.0233 5.1522 5.1522 5.2898 5.2898 5.3521 5.3521 5.4183 5.4183 5.6195 5.6195 5.7817 5.7817 6.0651 6.0651 6.2977 6.2977 7.9108 7.9108 8.0986 8.0986 8.7648 8.7648 8.8465 8.8465 9.2325 9.2325 9.2603 9.2603 9.4357 9.4357 10.0594 10.0594 10.1161 10.1161 11.6717 11.6717 11.7582 11.7582 11.7932 11.7932 12.1154 12.1154 12.3314 12.3314 12.5788 12.5788 13.0116 13.0116 13.3151 13.3152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9980 0.9980 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1634 0.4437 ( 15615 PWs) bands (ev): -7.5683 -7.5683 -7.4786 -7.4786 -7.1821 -7.1821 -6.8593 -6.8593 -6.6577 -6.6577 -6.6118 -6.6118 -6.4698 -6.4698 -6.3223 -6.3223 -1.5799 -1.5799 -1.5497 -1.5497 -1.3695 -1.3695 -1.2795 -1.2795 -1.0311 -1.0311 -1.0135 -1.0135 -0.9930 -0.9930 -0.9760 -0.9760 -0.9582 -0.9582 -0.8760 -0.8760 -0.8641 -0.8641 -0.7182 -0.7182 -0.5982 -0.5982 -0.5119 -0.5119 -0.4705 -0.4705 -0.3558 -0.3558 -0.3417 -0.3417 -0.3054 -0.3054 -0.2907 -0.2907 -0.2683 -0.2683 -0.2334 -0.2334 -0.1814 -0.1814 -0.1465 -0.1465 -0.0536 -0.0536 -0.0126 -0.0126 0.0024 0.0024 0.0389 0.0389 0.0752 0.0752 0.5884 0.5884 0.7072 0.7072 1.1547 1.1547 1.2746 1.2746 1.3340 1.3340 1.3562 1.3562 1.4961 1.4961 1.6036 1.6036 1.6979 1.6979 1.7286 1.7286 1.8062 1.8062 1.8945 1.8945 2.2883 2.2883 2.3829 2.3829 2.5808 2.5808 2.8364 2.8364 2.9043 2.9043 3.0893 3.0893 3.2208 3.2208 3.7091 3.7091 3.9212 3.9212 4.0059 4.0059 4.1776 4.1776 4.4282 4.4282 4.5104 4.5104 4.7754 4.7754 4.9240 4.9240 5.0272 5.0272 5.0977 5.0977 5.3359 5.3359 5.5116 5.5116 5.5694 5.5694 5.7060 5.7060 5.7877 5.7877 5.9404 5.9404 6.0382 6.0382 8.9395 8.9395 9.2127 9.2127 9.2707 9.2707 9.3746 9.3746 9.5129 9.5129 9.6449 9.6449 9.7526 9.7526 10.2519 10.2519 10.6392 10.6392 10.8643 10.8643 11.3202 11.3202 12.0056 12.0056 12.1538 12.1538 12.3169 12.3169 12.4761 12.4761 12.7357 12.7357 12.8904 12.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9957 0.9957 0.1013 0.1013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1634 0.8874 ( 15606 PWs) bands (ev): -7.5116 -7.5116 -7.4546 -7.4546 -7.0919 -7.0919 -6.6783 -6.6783 -6.4666 -6.4666 -6.3863 -6.3863 -6.3622 -6.3622 -6.0033 -6.0033 -1.9394 -1.9394 -1.9031 -1.9031 -1.8089 -1.8089 -1.7924 -1.7924 -1.3039 -1.3039 -1.1188 -1.1188 -1.0527 -1.0527 -1.0126 -1.0126 -0.9863 -0.9863 -0.9430 -0.9430 -0.9115 -0.9115 -0.8376 -0.8376 -0.7479 -0.7479 -0.6612 -0.6612 -0.5310 -0.5310 -0.5045 -0.5045 -0.3778 -0.3778 -0.3315 -0.3315 -0.3131 -0.3131 -0.2797 -0.2797 -0.2533 -0.2533 -0.2198 -0.2198 -0.1440 -0.1440 -0.1230 -0.1230 -0.0411 -0.0411 -0.0311 -0.0311 0.0446 0.0446 0.1253 0.1253 0.6533 0.6533 0.7583 0.7583 1.0818 1.0818 1.2349 1.2349 1.3386 1.3386 1.3520 1.3520 1.5407 1.5407 1.6149 1.6149 1.6744 1.6744 1.8423 1.8423 1.9074 1.9074 2.0184 2.0184 2.0473 2.0473 2.4059 2.4059 2.5444 2.5444 2.6084 2.6084 2.7446 2.7446 2.9955 2.9955 3.1334 3.1334 3.6477 3.6477 3.7274 3.7274 4.0994 4.0994 4.2914 4.2914 4.3989 4.3989 4.5353 4.5353 4.6096 4.6096 4.8174 4.8174 4.9322 4.9322 5.2455 5.2455 5.3278 5.3278 5.5127 5.5127 5.6204 5.6204 5.7105 5.7105 5.8454 5.8454 6.0146 6.0146 6.3665 6.3665 9.1870 9.1870 9.3941 9.3941 9.4440 9.4440 9.6069 9.6069 9.7920 9.7920 10.0957 10.0957 10.8684 10.8684 11.4501 11.4501 11.7629 11.7629 11.9358 11.9358 12.0057 12.0057 12.1747 12.1747 12.2658 12.2658 12.3467 12.3467 12.4147 12.4147 12.5753 12.5753 12.6856 12.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0261 0.0261 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.3449 ev ! total energy = -1003.13230117 Ry Harris-Foulkes estimate = -1003.13230117 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.99558678 Ry hartree contribution = 231.54087257 Ry xc contribution = -275.32909843 Ry ewald contribution = -712.34802185 Ry smearing contrib. (-TS) = -0.00046668 Ry convergence has been achieved in 14 iterations Writing output data file CdHgSBr.save init_run : 7.46s CPU 7.92s WALL ( 1 calls) electrons : 326.14s CPU 336.40s WALL ( 1 calls) Called by init_run: wfcinit : 5.80s CPU 5.90s WALL ( 1 calls) potinit : 0.21s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 279.09s CPU 281.15s WALL ( 15 calls) sum_band : 40.52s CPU 44.77s WALL ( 15 calls) v_of_rho : 0.35s CPU 0.40s WALL ( 15 calls) v_h : 0.02s CPU 0.04s WALL ( 15 calls) v_xc : 0.33s CPU 0.36s WALL ( 15 calls) newd : 6.01s CPU 10.09s WALL ( 15 calls) mix_rho : 0.26s CPU 0.27s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.45s WALL ( 465 calls) cegterg : 272.40s CPU 274.28s WALL ( 225 calls) Called by sum_band: sum_band:bec : 3.64s CPU 3.63s WALL ( 225 calls) addusdens : 5.61s CPU 9.53s WALL ( 15 calls) Called by *egterg: h_psi : 166.59s CPU 168.40s WALL ( 1157 calls) s_psi : 18.87s CPU 18.83s WALL ( 1157 calls) g_psi : 0.23s CPU 0.21s WALL ( 917 calls) cdiaghg : 63.20s CPU 63.32s WALL ( 1127 calls) cegterg:over : 11.58s CPU 11.58s WALL ( 917 calls) cegterg:upda : 8.44s CPU 8.47s WALL ( 917 calls) cegterg:last : 2.95s CPU 2.93s WALL ( 225 calls) cdiaghg:chol : 3.27s CPU 3.33s WALL ( 1127 calls) cdiaghg:inve : 2.76s CPU 2.71s WALL ( 1127 calls) cdiaghg:para : 5.37s CPU 5.25s WALL ( 2254 calls) Called by h_psi: h_psi:vloc : 137.18s CPU 138.96s WALL ( 1157 calls) h_psi:vnl : 29.07s CPU 29.11s WALL ( 1157 calls) add_vuspsi : 15.37s CPU 15.35s WALL ( 1157 calls) General routines calbec : 18.35s CPU 18.42s WALL ( 1382 calls) fft : 1.02s CPU 1.06s WALL ( 459 calls) ffts : 0.09s CPU 0.07s WALL ( 120 calls) fftw : 149.91s CPU 151.73s WALL ( 543344 calls) interpolate : 0.32s CPU 0.34s WALL ( 120 calls) Parallel routines fft_scatter : 74.52s CPU 75.78s WALL ( 543923 calls) PWSCF : 5m43.99s CPU 5m58.45s WALL This run was terminated on: 4:28:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=