Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:22:53 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 65 31 8 5463 1801 258 Max 66 32 9 5474 1848 267 Sum 4725 2275 627 393677 131257 18967 bravais-lattice index = 14 lattice parameter (alat) = 8.1485 a.u. unit-cell volume = 2747.5231 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 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)= 8.148498 celldm(2)= 2.146568 celldm(3)= 2.365724 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.146568 0.000000 ) a(3) = ( 0.000000 0.000000 2.365724 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.465860 -0.000000 ) b(3) = ( 0.000000 0.000000 0.422704 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 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 [1,0,0] 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 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 0.1409012), wk = 0.0444444 k( 3) = ( 0.0000000 0.1552867 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1552867 0.1409012), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1409012), wk = 0.0888889 k( 7) = ( 0.2000000 0.1552867 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1552867 0.1409012), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1409012), wk = 0.0888889 k( 11) = ( 0.4000000 0.1552867 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1552867 0.1409012), wk = 0.0888889 k( 13) = ( 0.0000000 0.1552867 -0.1409012), wk = 0.0444444 k( 14) = ( -0.2000000 0.1552867 -0.1409012), wk = 0.0888889 k( 15) = ( -0.4000000 0.1552867 -0.1409012), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 393677 G-vectors FFT dimensions: ( 54, 120, 125) Smooth grid: 131257 G-vectors FFT dimensions: ( 40, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 478, 172) NL pseudopotentials 1.40 Mb ( 239, 384) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 5474) G-vector shells 0.02 Mb ( 2770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.02 Mb ( 478, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.02 Mb ( 384, 2, 172) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 143.99836, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 77.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 4.6 total cpu time spent up to now is 40.0 secs total energy = -1092.09785051 Ry Harris-Foulkes estimate = -1092.68826906 Ry estimated scf accuracy < 0.73730718 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 4.5 total cpu time spent up to now is 63.2 secs total energy = -1090.60844822 Ry Harris-Foulkes estimate = -1093.31405898 Ry estimated scf accuracy < 12.63792854 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 4.1 total cpu time spent up to now is 82.1 secs total energy = -1092.46867980 Ry Harris-Foulkes estimate = -1092.65116457 Ry estimated scf accuracy < 0.61000663 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 95.7 secs total energy = -1092.51241063 Ry Harris-Foulkes estimate = -1092.53258414 Ry estimated scf accuracy < 0.11706291 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-05, avg # of iterations = 1.7 total cpu time spent up to now is 107.9 secs total energy = -1092.50943287 Ry Harris-Foulkes estimate = -1092.52088800 Ry estimated scf accuracy < 0.05370791 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 2.1 total cpu time spent up to now is 121.0 secs total energy = -1092.51288384 Ry Harris-Foulkes estimate = -1092.51501274 Ry estimated scf accuracy < 0.01104115 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-06, avg # of iterations = 4.9 total cpu time spent up to now is 139.6 secs total energy = -1092.51489744 Ry Harris-Foulkes estimate = -1092.51520143 Ry estimated scf accuracy < 0.00402793 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 1.5 total cpu time spent up to now is 151.6 secs total energy = -1092.51416360 Ry Harris-Foulkes estimate = -1092.51496962 Ry estimated scf accuracy < 0.00346162 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.3 total cpu time spent up to now is 164.7 secs total energy = -1092.51425257 Ry Harris-Foulkes estimate = -1092.51444894 Ry estimated scf accuracy < 0.00084553 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 179.7 secs total energy = -1092.51433180 Ry Harris-Foulkes estimate = -1092.51438710 Ry estimated scf accuracy < 0.00014101 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-08, avg # of iterations = 4.0 total cpu time spent up to now is 196.3 secs total energy = -1092.51434158 Ry Harris-Foulkes estimate = -1092.51436116 Ry estimated scf accuracy < 0.00005611 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 211.2 secs total energy = -1092.51435063 Ry Harris-Foulkes estimate = -1092.51435137 Ry estimated scf accuracy < 0.00000129 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-10, avg # of iterations = 4.5 total cpu time spent up to now is 234.5 secs total energy = -1092.51435164 Ry Harris-Foulkes estimate = -1092.51435173 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 249.6 secs total energy = -1092.51435166 Ry Harris-Foulkes estimate = -1092.51435169 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-11, avg # of iterations = 4.0 total cpu time spent up to now is 269.5 secs total energy = -1092.51435168 Ry Harris-Foulkes estimate = -1092.51435169 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 283.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16435 PWs) bands (ev): -9.0087 -9.0087 -8.9435 -8.9435 -8.3910 -8.3910 -8.2886 -8.2886 -7.8843 -7.8843 -7.7697 -7.7697 -7.6926 -7.6926 -7.3727 -7.3727 -2.5516 -2.5516 -2.1980 -2.1980 -2.1372 -2.1372 -1.8698 -1.8698 -1.7397 -1.7397 -1.7188 -1.7188 -1.6460 -1.6460 -1.6320 -1.6320 -1.2257 -1.2257 -0.7755 -0.7755 -0.7028 -0.7028 -0.2741 -0.2741 -0.2223 -0.2223 -0.1733 -0.1733 -0.1646 -0.1646 -0.0416 -0.0416 0.1106 0.1106 0.1276 0.1276 0.2481 0.2481 0.2888 0.2888 0.6351 0.6351 0.7641 0.7641 0.9307 0.9307 1.4759 1.4759 1.5054 1.5054 2.1463 2.1463 2.1709 2.1709 2.4473 2.4473 2.5157 2.5157 2.6137 2.6137 2.7146 2.7146 2.7593 2.7593 2.8194 2.8194 2.9332 2.9332 3.0072 3.0072 3.0721 3.0721 3.1830 3.1830 3.2326 3.2326 3.4500 3.4500 3.4872 3.4872 3.6133 3.6133 3.8907 3.8907 4.0925 4.0925 4.2073 4.2073 4.5747 4.5747 4.6341 4.6341 4.6604 4.6604 4.6804 4.6804 4.8621 4.8621 5.0037 5.0037 5.0152 5.0152 5.0488 5.0488 5.0680 5.0680 5.1483 5.1483 5.2694 5.2694 5.4442 5.4442 5.4774 5.4774 5.6824 5.6824 5.6917 5.6917 5.8056 5.8056 5.8075 5.8075 5.9417 5.9417 6.0011 6.0011 6.0437 6.0437 6.9115 6.9115 7.7514 7.7514 8.1649 8.1649 8.1901 8.1901 8.6364 8.6364 8.8736 8.8736 9.1460 9.1460 9.6763 9.6763 9.7204 9.7204 10.7761 10.7761 10.7949 10.7949 11.2079 11.2079 11.2182 11.2182 11.6476 11.6479 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 k = 0.0000 0.0000 0.1409 ( 16384 PWs) bands (ev): -8.9910 -8.9910 -8.9583 -8.9583 -8.3649 -8.3649 -8.3120 -8.3120 -7.8939 -7.8939 -7.8688 -7.8688 -7.5454 -7.5454 -7.4158 -7.4158 -2.4894 -2.4894 -2.3411 -2.3411 -2.0120 -2.0120 -1.9057 -1.9057 -1.7352 -1.7352 -1.7222 -1.7222 -1.6436 -1.6436 -1.6366 -1.6366 -1.1641 -1.1641 -0.9877 -0.9877 -0.4910 -0.4910 -0.3118 -0.3118 -0.2291 -0.2291 -0.2050 -0.2050 -0.1238 -0.1238 -0.0681 -0.0681 0.1122 0.1122 0.1210 0.1210 0.2563 0.2563 0.2767 0.2767 0.6635 0.6635 0.7297 0.7297 1.0027 1.0027 1.2503 1.2503 1.6509 1.6509 1.9696 1.9696 2.3015 2.3015 2.4233 2.4233 2.5342 2.5342 2.6195 2.6195 2.6464 2.6464 2.7578 2.7578 2.9162 2.9162 2.9262 2.9262 3.0233 3.0233 3.0857 3.0857 3.1715 3.1715 3.2583 3.2583 3.4964 3.4964 3.5542 3.5542 3.6178 3.6178 3.9400 3.9400 3.9601 3.9601 4.1184 4.1184 4.6001 4.6001 4.6260 4.6260 4.6675 4.6675 4.6777 4.6777 4.8616 4.8616 4.9216 4.9216 5.0010 5.0010 5.0130 5.0130 5.1281 5.1281 5.2041 5.2041 5.2772 5.2772 5.3648 5.3648 5.4908 5.4908 5.6374 5.6374 5.7342 5.7342 5.8302 5.8302 5.8503 5.8503 5.9213 5.9213 5.9503 5.9503 6.0573 6.0573 7.4806 7.4806 7.6174 7.6174 7.7937 7.7937 8.3711 8.3711 8.9247 8.9247 9.0048 9.0048 9.2979 9.2979 9.3645 9.3645 9.7608 9.7608 10.1145 10.1145 10.8901 10.8901 11.0711 11.0711 11.3838 11.3838 11.4511 11.4511 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 k = 0.0000 0.1553-0.0000 ( 16414 PWs) bands (ev): -8.9969 -8.9969 -8.9428 -8.9428 -8.4115 -8.4115 -8.2887 -8.2887 -7.8954 -7.8954 -7.7462 -7.7462 -7.6759 -7.6759 -7.4028 -7.4028 -2.5442 -2.5442 -2.1831 -2.1831 -2.1129 -2.1129 -1.8840 -1.8840 -1.7347 -1.7347 -1.7214 -1.7214 -1.6439 -1.6439 -1.6316 -1.6316 -1.1811 -1.1811 -0.7922 -0.7922 -0.6792 -0.6792 -0.2657 -0.2657 -0.2209 -0.2209 -0.1922 -0.1922 -0.1594 -0.1594 -0.0499 -0.0499 0.1100 0.1100 0.1279 0.1279 0.2478 0.2478 0.2951 0.2951 0.5856 0.5856 0.8704 0.8704 1.0385 1.0385 1.4559 1.4559 1.6762 1.6762 1.9950 1.9950 2.0453 2.0453 2.1034 2.1034 2.3194 2.3194 2.4779 2.4779 2.7699 2.7699 2.8112 2.8112 2.8211 2.8211 2.9165 2.9165 2.9747 2.9747 3.0548 3.0548 3.2295 3.2295 3.3764 3.3764 3.4421 3.4421 3.5028 3.5028 3.6129 3.6129 3.8889 3.8889 4.1242 4.1242 4.2605 4.2605 4.6037 4.6037 4.6481 4.6481 4.6513 4.6513 4.6655 4.6655 4.8421 4.8421 4.9466 4.9466 4.9799 4.9799 5.0100 5.0100 5.0573 5.0573 5.1234 5.1234 5.2550 5.2550 5.4335 5.4335 5.5026 5.5026 5.7637 5.7637 5.7933 5.7933 5.8229 5.8229 5.8431 5.8431 5.9163 5.9163 5.9713 5.9713 6.0801 6.0801 7.2818 7.2818 8.0034 8.0034 8.2214 8.2214 8.5653 8.5653 8.8717 8.8717 8.9167 8.9167 9.3101 9.3101 9.4088 9.4088 9.6286 9.6286 10.1634 10.1634 10.9764 10.9764 11.2428 11.2428 11.2663 11.2663 11.6215 11.6215 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 k = 0.0000 0.1553 0.1409 ( 16381 PWs) bands (ev): -8.9823 -8.9823 -8.9552 -8.9552 -8.3789 -8.3789 -8.3158 -8.3158 -7.8984 -7.8984 -7.8557 -7.8557 -7.5391 -7.5391 -7.4331 -7.4331 -2.4828 -2.4828 -2.3305 -2.3305 -1.9961 -1.9961 -1.9090 -1.9090 -1.7339 -1.7339 -1.7243 -1.7243 -1.6420 -1.6420 -1.6360 -1.6360 -1.1294 -1.1294 -0.9782 -0.9782 -0.4768 -0.4768 -0.3115 -0.3115 -0.2147 -0.2147 -0.1985 -0.1985 -0.1271 -0.1271 -0.0650 -0.0650 0.1120 0.1120 0.1203 0.1203 0.2567 0.2567 0.2799 0.2799 0.6512 0.6512 0.8279 0.8279 1.0125 1.0125 1.2387 1.2387 1.7137 1.7137 1.9128 1.9128 2.1670 2.1670 2.2579 2.2579 2.3853 2.3853 2.5249 2.5249 2.5665 2.5665 2.6517 2.6517 2.9078 2.9078 2.9462 2.9462 2.9873 2.9873 3.0186 3.0186 3.3091 3.3091 3.4063 3.4063 3.5061 3.5061 3.5602 3.5602 3.6255 3.6255 3.9555 3.9555 3.9729 3.9729 4.1365 4.1365 4.6148 4.6148 4.6343 4.6343 4.6637 4.6637 4.6748 4.6748 4.8504 4.8504 4.8982 4.8982 4.9586 4.9586 4.9732 4.9732 5.1101 5.1101 5.1820 5.1820 5.3068 5.3068 5.3908 5.3908 5.5329 5.5329 5.7377 5.7377 5.7729 5.7729 5.8010 5.8010 5.8500 5.8500 5.8830 5.8830 6.0230 6.0230 6.0903 6.0903 7.7171 7.7171 8.0212 8.0212 8.1479 8.1479 8.4986 8.4986 8.8288 8.8288 9.0778 9.0778 9.1822 9.1822 9.4236 9.4236 9.7833 9.7833 9.9009 9.9009 10.9367 10.9367 11.1014 11.1014 11.3349 11.3349 11.4209 11.4209 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 k = 0.2000-0.0000-0.0000 ( 16394 PWs) bands (ev): -8.9672 -8.9672 -8.9193 -8.9193 -8.3416 -8.3416 -8.2668 -8.2668 -7.8828 -7.8828 -7.7163 -7.7163 -7.6428 -7.6428 -7.3165 -7.3165 -2.5458 -2.5458 -2.1835 -2.1835 -2.1280 -2.1280 -1.8715 -1.8715 -1.7452 -1.7452 -1.7079 -1.7079 -1.6443 -1.6443 -1.6217 -1.6217 -1.2088 -1.2088 -0.7730 -0.7730 -0.7008 -0.7008 -0.2933 -0.2933 -0.2305 -0.2305 -0.1958 -0.1958 -0.1729 -0.1729 -0.0114 -0.0114 0.0883 0.0883 0.1828 0.1828 0.2626 0.2626 0.3053 0.3053 0.7426 0.7426 0.8068 0.8068 1.0757 1.0757 1.3221 1.3221 1.6813 1.6813 1.8296 1.8296 1.9088 1.9088 2.0969 2.0969 2.5482 2.5482 2.6025 2.6025 2.6915 2.6915 2.8029 2.8029 2.8409 2.8409 2.8706 2.8706 2.9961 2.9961 3.0072 3.0072 3.1117 3.1117 3.1910 3.1910 3.3638 3.3638 3.4151 3.4151 3.4984 3.4984 3.8313 3.8313 3.9598 3.9598 4.0421 4.0421 4.5827 4.5827 4.6380 4.6380 4.7229 4.7229 4.7822 4.7822 4.8135 4.8135 4.9166 4.9166 4.9772 4.9772 4.9943 4.9943 5.0237 5.0237 5.0712 5.0712 5.1444 5.1444 5.2172 5.2172 5.3225 5.3225 5.3821 5.3821 5.4031 5.4031 5.4590 5.4590 5.5424 5.5424 5.6626 5.6626 5.8135 5.8135 5.8278 5.8278 7.4634 7.4634 7.7870 7.7870 8.1284 8.1284 8.2065 8.2065 9.3583 9.3583 9.5230 9.5230 9.9042 9.9042 10.0544 10.0544 10.2921 10.2921 10.5812 10.5812 10.7505 10.7505 10.9175 10.9175 11.1774 11.1774 11.3111 11.3112 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 k = 0.2000-0.0000 0.1409 ( 16393 PWs) bands (ev): -8.9542 -8.9542 -8.9303 -8.9303 -8.3210 -8.3210 -8.2826 -8.2826 -7.8779 -7.8779 -7.8259 -7.8259 -7.4973 -7.4973 -7.3643 -7.3643 -2.4832 -2.4832 -2.3326 -2.3326 -2.0019 -2.0019 -1.9040 -1.9040 -1.7420 -1.7420 -1.7087 -1.7087 -1.6404 -1.6404 -1.6262 -1.6262 -1.1506 -1.1506 -0.9783 -0.9783 -0.4945 -0.4945 -0.3196 -0.3196 -0.2422 -0.2422 -0.2225 -0.2225 -0.1333 -0.1333 -0.0485 -0.0485 0.0862 0.0862 0.1819 0.1819 0.2623 0.2623 0.2993 0.2993 0.7489 0.7489 0.8181 0.8181 1.1460 1.1460 1.2761 1.2761 1.6780 1.6780 1.7758 1.7758 1.9585 1.9585 2.0868 2.0868 2.5251 2.5251 2.5585 2.5585 2.6584 2.6584 2.7193 2.7193 2.8229 2.8229 2.9211 2.9211 2.9962 2.9962 3.0360 3.0360 3.0784 3.0784 3.1570 3.1570 3.3426 3.3426 3.3792 3.3792 3.5537 3.5537 3.6926 3.6926 4.1335 4.1335 4.1521 4.1521 4.5946 4.5946 4.6520 4.6520 4.6909 4.6909 4.7216 4.7216 4.8487 4.8487 4.8777 4.8777 4.9115 4.9115 4.9687 4.9687 5.0546 5.0546 5.0880 5.0880 5.2068 5.2068 5.2434 5.2434 5.3445 5.3445 5.3607 5.3607 5.4952 5.4952 5.5178 5.5178 5.6408 5.6408 5.6770 5.6770 5.7829 5.7829 5.8057 5.8057 7.7338 7.7338 7.8325 7.8325 7.9402 7.9402 8.1489 8.1489 9.3715 9.3715 9.4853 9.4853 9.6879 9.6879 9.8013 9.8013 10.4236 10.4236 10.6457 10.6457 10.6886 10.6886 10.8559 10.8559 11.0017 11.0017 11.1983 11.1983 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 k = 0.2000 0.1553-0.0000 ( 16381 PWs) bands (ev): -8.9596 -8.9596 -8.9189 -8.9189 -8.3534 -8.3534 -8.2669 -8.2669 -7.8845 -7.8845 -7.6941 -7.6941 -7.6405 -7.6405 -7.3450 -7.3450 -2.5391 -2.5391 -2.1749 -2.1749 -2.1071 -2.1071 -1.8783 -1.8783 -1.7419 -1.7419 -1.7103 -1.7103 -1.6427 -1.6427 -1.6211 -1.6211 -1.1756 -1.1756 -0.7775 -0.7775 -0.6757 -0.6757 -0.2844 -0.2844 -0.2297 -0.2297 -0.2120 -0.2120 -0.1702 -0.1702 -0.0189 -0.0189 0.0835 0.0835 0.1851 0.1851 0.2646 0.2646 0.3075 0.3075 0.6957 0.6957 0.9825 0.9825 1.1094 1.1094 1.3336 1.3336 1.7833 1.7833 1.8372 1.8372 1.8846 1.8846 2.1375 2.1375 2.2383 2.2383 2.3044 2.3044 2.5360 2.5360 2.6315 2.6315 2.7265 2.7265 2.9570 2.9570 2.9821 2.9821 3.0137 3.0137 3.1196 3.1196 3.2505 3.2505 3.3249 3.3249 3.5060 3.5060 3.6333 3.6333 3.8745 3.8745 3.9771 3.9771 4.0424 4.0424 4.5929 4.5929 4.6540 4.6540 4.7192 4.7192 4.7546 4.7546 4.8113 4.8113 4.8670 4.8670 4.9611 4.9611 4.9885 4.9885 5.0116 5.0116 5.1049 5.1049 5.1723 5.1723 5.2220 5.2220 5.2972 5.2972 5.3590 5.3590 5.4581 5.4581 5.5257 5.5257 5.5409 5.5409 5.6789 5.6789 5.8253 5.8253 5.9070 5.9070 7.7103 7.7103 8.1252 8.1252 8.2133 8.2133 8.5367 8.5367 9.2733 9.2733 9.6794 9.6794 10.0206 10.0206 10.1442 10.1442 10.3221 10.3221 10.4579 10.4579 10.6779 10.6779 10.9361 10.9361 11.0952 11.0952 11.1665 11.1665 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 k = 0.2000 0.1553 0.1409 ( 16391 PWs) bands (ev): -8.9487 -8.9487 -8.9283 -8.9283 -8.3290 -8.3290 -8.2848 -8.2848 -7.8757 -7.8757 -7.8140 -7.8140 -7.4986 -7.4986 -7.3835 -7.3835 -2.4770 -2.4770 -2.3242 -2.3242 -1.9883 -1.9883 -1.9026 -1.9026 -1.7437 -1.7437 -1.7109 -1.7109 -1.6394 -1.6394 -1.6250 -1.6250 -1.1223 -1.1223 -0.9638 -0.9638 -0.4773 -0.4773 -0.3189 -0.3189 -0.2316 -0.2316 -0.2154 -0.2154 -0.1394 -0.1394 -0.0543 -0.0543 0.0838 0.0838 0.1812 0.1812 0.2647 0.2647 0.3014 0.3014 0.7490 0.7490 0.9165 0.9165 1.1678 1.1678 1.3048 1.3048 1.7142 1.7142 1.7679 1.7679 1.9719 1.9719 2.1641 2.1641 2.2147 2.2147 2.3502 2.3502 2.4113 2.4113 2.6153 2.6153 2.7646 2.7646 2.8716 2.8716 2.9141 2.9141 2.9555 2.9555 3.1942 3.1942 3.2526 3.2526 3.4153 3.4153 3.4789 3.4789 3.6584 3.6584 3.7355 3.7355 4.1313 4.1313 4.1842 4.1842 4.6041 4.6041 4.6583 4.6583 4.6947 4.6947 4.7082 4.7082 4.8112 4.8112 4.8438 4.8438 4.9481 4.9481 4.9691 4.9691 5.0430 5.0430 5.0706 5.0706 5.2362 5.2362 5.2947 5.2947 5.3563 5.3563 5.4083 5.4083 5.4905 5.4905 5.5242 5.5242 5.5769 5.5769 5.6388 5.6388 5.7449 5.7449 5.8361 5.8361 7.9210 7.9210 8.1484 8.1484 8.3105 8.3105 8.4854 8.4854 9.3982 9.3982 9.5595 9.5595 9.9255 9.9255 10.0685 10.0685 10.3375 10.3375 10.4652 10.4652 10.5832 10.5832 10.7567 10.7567 11.0082 11.0082 11.1780 11.1780 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 k = 0.4000-0.0000-0.0000 ( 16412 PWs) bands (ev): -8.8994 -8.8994 -8.8798 -8.8798 -8.2460 -8.2460 -8.2312 -8.2312 -7.8935 -7.8935 -7.6266 -7.6266 -7.5588 -7.5588 -7.2215 -7.2215 -2.5373 -2.5373 -2.1514 -2.1514 -2.1178 -2.1178 -1.8829 -1.8829 -1.7429 -1.7429 -1.7034 -1.7034 -1.6657 -1.6657 -1.5848 -1.5848 -1.1922 -1.1922 -0.7682 -0.7682 -0.7095 -0.7095 -0.3542 -0.3542 -0.2582 -0.2582 -0.2400 -0.2400 -0.1702 -0.1702 -0.0019 -0.0019 0.1219 0.1219 0.1498 0.1498 0.2650 0.2650 0.3905 0.3905 0.8500 0.8500 1.0889 1.0889 1.2175 1.2175 1.2477 1.2477 1.3626 1.3626 1.5717 1.5717 1.7902 1.7902 1.9777 1.9777 2.1117 2.1117 2.5720 2.5720 2.6448 2.6448 2.6962 2.6962 2.7582 2.7582 2.8111 2.8111 2.8569 2.8569 3.0560 3.0560 3.0799 3.0799 3.1863 3.1863 3.2178 3.2178 3.2630 3.2630 3.3557 3.3557 3.6182 3.6182 3.7950 3.7950 4.4165 4.4165 4.5348 4.5348 4.6074 4.6074 4.6481 4.6481 4.7080 4.7080 4.7543 4.7543 4.7817 4.7817 4.7980 4.7980 4.8220 4.8220 4.8827 4.8827 4.9567 4.9567 4.9773 4.9773 5.0636 5.0636 5.1118 5.1118 5.2062 5.2062 5.2773 5.2773 5.3207 5.3207 5.4639 5.4639 5.4990 5.4990 5.5932 5.5932 5.7794 5.7794 7.7240 7.7240 8.0078 8.0078 8.0955 8.0955 8.2425 8.2425 8.2928 8.2928 8.5756 8.5756 9.8149 9.8149 10.2087 10.2087 10.3136 10.3136 10.5771 10.5771 10.9782 10.9782 11.0618 11.0618 11.1364 11.1364 11.6588 11.6588 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 k = 0.4000-0.0000 0.1409 ( 16392 PWs) bands (ev): -8.8944 -8.8944 -8.8845 -8.8845 -8.2412 -8.2412 -8.2339 -8.2339 -7.8583 -7.8583 -7.7544 -7.7544 -7.4156 -7.4156 -7.2766 -7.2766 -2.4734 -2.4734 -2.3180 -2.3180 -1.9846 -1.9846 -1.9053 -1.9053 -1.7356 -1.7356 -1.7107 -1.7107 -1.6435 -1.6435 -1.6038 -1.6038 -1.1347 -1.1347 -0.9724 -0.9724 -0.4911 -0.4911 -0.3499 -0.3499 -0.2732 -0.2732 -0.2494 -0.2494 -0.1419 -0.1419 -0.0379 -0.0379 0.1143 0.1143 0.1566 0.1566 0.2772 0.2772 0.3430 0.3430 0.9451 0.9451 1.1429 1.1429 1.1832 1.1832 1.2841 1.2841 1.3865 1.3865 1.4537 1.4537 1.5808 1.5808 1.6872 1.6872 2.4239 2.4239 2.5781 2.5781 2.6052 2.6052 2.6937 2.6937 2.7574 2.7574 2.7988 2.7988 2.9822 2.9822 3.0296 3.0296 3.0739 3.0739 3.1595 3.1595 3.2217 3.2217 3.3230 3.3230 3.5107 3.5107 3.5499 3.5499 3.8704 3.8704 4.2266 4.2266 4.5509 4.5509 4.5980 4.5980 4.6607 4.6607 4.6878 4.6878 4.7327 4.7327 4.7645 4.7645 4.8068 4.8068 4.8320 4.8320 4.9447 4.9447 4.9797 4.9797 5.0146 5.0146 5.0388 5.0388 5.1277 5.1277 5.2319 5.2319 5.2576 5.2576 5.3232 5.3232 5.4752 5.4752 5.4941 5.4941 5.6049 5.6049 5.6730 5.6730 7.8428 7.8428 8.1120 8.1120 8.1482 8.1482 8.2264 8.2264 8.5348 8.5348 8.8299 8.8299 9.3042 9.3042 9.7366 9.7366 10.4435 10.4435 10.5513 10.5513 10.9449 10.9449 11.1337 11.1337 11.4967 11.4967 11.6809 11.6809 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 k = 0.4000 0.1553-0.0000 ( 16413 PWs) bands (ev): -8.8982 -8.8982 -8.8798 -8.8798 -8.2472 -8.2472 -8.2311 -8.2311 -7.8769 -7.8769 -7.6067 -7.6067 -7.5801 -7.5801 -7.2472 -7.2472 -2.5316 -2.5316 -2.1560 -2.1560 -2.1015 -2.1015 -1.8740 -1.8740 -1.7482 -1.7482 -1.7061 -1.7061 -1.6612 -1.6612 -1.5846 -1.5846 -1.1756 -1.1756 -0.7576 -0.7576 -0.6713 -0.6713 -0.3357 -0.3357 -0.2589 -0.2589 -0.2453 -0.2453 -0.1800 -0.1800 0.0109 0.0109 0.0986 0.0986 0.1621 0.1621 0.2556 0.2556 0.3915 0.3915 0.9333 0.9333 1.1164 1.1164 1.2155 1.2155 1.2647 1.2647 1.3442 1.3442 1.7091 1.7091 1.7465 1.7465 1.9486 1.9486 2.1091 2.1091 2.2336 2.2336 2.4645 2.4645 2.5926 2.5926 2.7391 2.7391 2.8549 2.8549 2.8923 2.8923 2.9926 2.9926 3.0247 3.0247 3.0969 3.0969 3.1975 3.1975 3.3471 3.3471 3.5886 3.5886 3.6253 3.6253 3.8296 3.8296 4.3762 4.3762 4.5668 4.5668 4.6004 4.6004 4.6578 4.6578 4.7354 4.7354 4.7577 4.7577 4.7782 4.7782 4.8186 4.8186 4.8633 4.8633 4.9036 4.9036 4.9489 4.9489 4.9949 4.9949 5.0650 5.0650 5.1286 5.1286 5.1575 5.1575 5.2057 5.2057 5.2338 5.2338 5.3895 5.3895 5.4318 5.4318 5.6244 5.6244 5.7522 5.7522 7.8380 7.8380 8.1590 8.1590 8.5143 8.5143 8.5579 8.5579 8.7823 8.7823 8.9473 8.9473 9.7492 9.7492 10.1105 10.1105 10.3383 10.3383 10.3993 10.3993 10.8212 10.8212 11.0177 11.0177 11.1016 11.1016 11.3246 11.3246 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 k = 0.4000 0.1553 0.1409 ( 16422 PWs) bands (ev): -8.8935 -8.8935 -8.8842 -8.8842 -8.2421 -8.2421 -8.2341 -8.2341 -7.8431 -7.8431 -7.7432 -7.7432 -7.4300 -7.4300 -7.2989 -7.2989 -2.4678 -2.4678 -2.3134 -2.3134 -1.9759 -1.9759 -1.8959 -1.8959 -1.7418 -1.7418 -1.7133 -1.7133 -1.6413 -1.6413 -1.6032 -1.6032 -1.1149 -1.1149 -0.9495 -0.9495 -0.4698 -0.4698 -0.3441 -0.3441 -0.2669 -0.2669 -0.2406 -0.2406 -0.1537 -0.1537 -0.0359 -0.0359 0.1040 0.1040 0.1568 0.1568 0.2720 0.2720 0.3418 0.3418 0.9984 0.9984 1.1367 1.1367 1.2050 1.2050 1.2838 1.2838 1.3438 1.3438 1.5730 1.5730 1.6963 1.6963 1.7556 1.7556 2.2542 2.2542 2.4213 2.4213 2.4912 2.4912 2.5441 2.5441 2.6462 2.6462 2.7426 2.7426 2.7986 2.7986 2.8442 2.8442 3.0665 3.0665 3.1558 3.1558 3.3262 3.3262 3.4548 3.4548 3.5073 3.5073 3.6860 3.6860 4.0252 4.0252 4.3325 4.3325 4.5756 4.5756 4.6056 4.6056 4.6551 4.6551 4.6870 4.6870 4.7301 4.7301 4.7598 4.7598 4.8064 4.8064 4.8329 4.8329 4.9229 4.9229 4.9672 4.9672 5.0186 5.0186 5.0639 5.0639 5.1428 5.1428 5.1882 5.1882 5.2392 5.2392 5.2949 5.2949 5.3729 5.3729 5.3915 5.3915 5.6428 5.6428 5.6978 5.6978 8.0012 8.0012 8.1801 8.1801 8.5333 8.5333 8.5921 8.5921 8.9098 8.9098 8.9969 8.9969 9.3541 9.3541 9.8607 9.8607 10.2983 10.2983 10.4145 10.4145 10.8130 10.8130 11.0088 11.0088 11.3001 11.3001 11.4632 11.4632 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 k = 0.0000 0.1553-0.1409 ( 16381 PWs) bands (ev): -8.9823 -8.9823 -8.9552 -8.9552 -8.3789 -8.3789 -8.3158 -8.3158 -7.8984 -7.8984 -7.8557 -7.8557 -7.5391 -7.5391 -7.4331 -7.4331 -2.4828 -2.4828 -2.3305 -2.3305 -1.9961 -1.9961 -1.9090 -1.9090 -1.7339 -1.7339 -1.7243 -1.7243 -1.6420 -1.6420 -1.6360 -1.6360 -1.1294 -1.1294 -0.9782 -0.9782 -0.4768 -0.4768 -0.3115 -0.3115 -0.2147 -0.2147 -0.1985 -0.1985 -0.1271 -0.1271 -0.0650 -0.0650 0.1120 0.1120 0.1203 0.1203 0.2567 0.2567 0.2799 0.2799 0.6512 0.6512 0.8279 0.8279 1.0125 1.0125 1.2387 1.2387 1.7137 1.7137 1.9128 1.9128 2.1670 2.1670 2.2579 2.2579 2.3853 2.3853 2.5249 2.5249 2.5665 2.5665 2.6517 2.6517 2.9078 2.9078 2.9462 2.9462 2.9873 2.9873 3.0186 3.0186 3.3091 3.3091 3.4063 3.4063 3.5061 3.5061 3.5602 3.5602 3.6255 3.6255 3.9555 3.9555 3.9729 3.9729 4.1365 4.1365 4.6148 4.6148 4.6343 4.6343 4.6637 4.6637 4.6748 4.6748 4.8504 4.8504 4.8982 4.8982 4.9586 4.9586 4.9732 4.9732 5.1101 5.1101 5.1820 5.1820 5.3068 5.3068 5.3908 5.3908 5.5329 5.5329 5.7377 5.7377 5.7729 5.7729 5.8010 5.8010 5.8500 5.8500 5.8830 5.8830 6.0230 6.0230 6.0903 6.0903 7.7171 7.7171 8.0212 8.0212 8.1479 8.1479 8.4986 8.4986 8.8287 8.8287 9.0779 9.0779 9.1822 9.1822 9.4236 9.4236 9.7833 9.7833 9.9009 9.9009 10.9367 10.9367 11.1014 11.1014 11.3349 11.3349 11.4209 11.4209 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 k =-0.2000 0.1553-0.1409 ( 16391 PWs) bands (ev): -8.9487 -8.9487 -8.9283 -8.9283 -8.3290 -8.3290 -8.2848 -8.2848 -7.8757 -7.8757 -7.8140 -7.8140 -7.4986 -7.4986 -7.3835 -7.3835 -2.4770 -2.4770 -2.3242 -2.3242 -1.9883 -1.9883 -1.9026 -1.9026 -1.7437 -1.7437 -1.7109 -1.7109 -1.6394 -1.6394 -1.6250 -1.6250 -1.1223 -1.1223 -0.9638 -0.9638 -0.4773 -0.4773 -0.3189 -0.3189 -0.2316 -0.2316 -0.2154 -0.2154 -0.1394 -0.1394 -0.0543 -0.0543 0.0838 0.0838 0.1812 0.1812 0.2647 0.2647 0.3014 0.3014 0.7490 0.7490 0.9165 0.9165 1.1678 1.1678 1.3048 1.3048 1.7142 1.7142 1.7679 1.7679 1.9719 1.9719 2.1641 2.1641 2.2147 2.2147 2.3502 2.3502 2.4114 2.4114 2.6152 2.6152 2.7647 2.7647 2.8716 2.8716 2.9141 2.9141 2.9555 2.9555 3.1942 3.1942 3.2526 3.2526 3.4153 3.4153 3.4789 3.4789 3.6584 3.6584 3.7355 3.7355 4.1313 4.1313 4.1842 4.1842 4.6041 4.6041 4.6583 4.6583 4.6947 4.6947 4.7082 4.7082 4.8112 4.8112 4.8438 4.8438 4.9482 4.9482 4.9691 4.9691 5.0430 5.0430 5.0706 5.0706 5.2362 5.2362 5.2947 5.2947 5.3563 5.3563 5.4083 5.4083 5.4905 5.4905 5.5242 5.5242 5.5769 5.5769 5.6388 5.6388 5.7449 5.7449 5.8361 5.8361 7.9210 7.9210 8.1484 8.1484 8.3105 8.3105 8.4854 8.4854 9.3982 9.3982 9.5595 9.5595 9.9255 9.9255 10.0685 10.0685 10.3375 10.3375 10.4652 10.4652 10.5832 10.5832 10.7567 10.7567 11.0082 11.0082 11.1780 11.1780 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 k =-0.4000 0.1553-0.1409 ( 16422 PWs) bands (ev): -8.8935 -8.8935 -8.8842 -8.8842 -8.2421 -8.2421 -8.2341 -8.2341 -7.8431 -7.8431 -7.7432 -7.7432 -7.4300 -7.4300 -7.2989 -7.2989 -2.4678 -2.4678 -2.3134 -2.3134 -1.9759 -1.9759 -1.8959 -1.8959 -1.7418 -1.7418 -1.7133 -1.7133 -1.6413 -1.6413 -1.6032 -1.6032 -1.1149 -1.1149 -0.9495 -0.9495 -0.4698 -0.4698 -0.3441 -0.3441 -0.2669 -0.2669 -0.2406 -0.2406 -0.1537 -0.1537 -0.0359 -0.0359 0.1040 0.1040 0.1568 0.1568 0.2720 0.2720 0.3418 0.3418 0.9984 0.9984 1.1367 1.1367 1.2050 1.2050 1.2838 1.2838 1.3438 1.3438 1.5730 1.5730 1.6962 1.6962 1.7556 1.7556 2.2542 2.2542 2.4213 2.4213 2.4912 2.4912 2.5441 2.5441 2.6462 2.6462 2.7426 2.7426 2.7986 2.7986 2.8442 2.8442 3.0665 3.0665 3.1558 3.1558 3.3262 3.3262 3.4548 3.4548 3.5073 3.5073 3.6860 3.6860 4.0252 4.0252 4.3325 4.3325 4.5756 4.5756 4.6056 4.6056 4.6551 4.6551 4.6870 4.6870 4.7301 4.7301 4.7598 4.7598 4.8064 4.8064 4.8329 4.8329 4.9230 4.9230 4.9672 4.9672 5.0186 5.0186 5.0639 5.0639 5.1428 5.1428 5.1882 5.1882 5.2392 5.2392 5.2949 5.2949 5.3729 5.3729 5.3915 5.3915 5.6428 5.6428 5.6978 5.6978 8.0012 8.0012 8.1801 8.1801 8.5334 8.5334 8.5921 8.5921 8.9098 8.9098 8.9969 8.9969 9.3541 9.3541 9.8607 9.8607 10.2983 10.2983 10.4145 10.4145 10.8130 10.8130 11.0088 11.0088 11.3000 11.3000 11.4632 11.4632 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 the Fermi energy is 6.5221 ev ! total energy = -1092.51435168 Ry Harris-Foulkes estimate = -1092.51435168 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -379.42810633 Ry hartree contribution = 311.00324391 Ry xc contribution = -367.28032702 Ry ewald contribution = -656.80916224 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file CuHgSeBr.save init_run : 5.88s CPU 6.07s WALL ( 1 calls) electrons : 264.96s CPU 274.06s WALL ( 1 calls) Called by init_run: wfcinit : 5.08s CPU 5.13s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 229.42s CPU 235.27s WALL ( 17 calls) sum_band : 31.82s CPU 33.47s WALL ( 17 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.19s CPU 0.19s WALL ( 17 calls) newd : 3.38s CPU 5.01s WALL ( 17 calls) mix_rho : 0.18s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.41s WALL ( 525 calls) cegterg : 221.23s CPU 225.87s WALL ( 255 calls) Called by sum_band: sum_band:bec : 3.06s CPU 3.06s WALL ( 255 calls) addusdens : 2.64s CPU 3.95s WALL ( 17 calls) Called by *egterg: h_psi : 128.74s CPU 131.09s WALL ( 1075 calls) s_psi : 25.82s CPU 25.75s WALL ( 1075 calls) g_psi : 0.22s CPU 0.21s WALL ( 805 calls) cdiaghg : 45.87s CPU 45.97s WALL ( 1045 calls) cegterg:over : 10.14s CPU 10.12s WALL ( 805 calls) cegterg:upda : 7.22s CPU 7.22s WALL ( 805 calls) cegterg:last : 3.00s CPU 3.03s WALL ( 255 calls) cdiaghg:chol : 2.31s CPU 2.34s WALL ( 1045 calls) cdiaghg:inve : 1.86s CPU 1.85s WALL ( 1045 calls) cdiaghg:para : 3.62s CPU 3.63s WALL ( 2090 calls) Called by h_psi: h_psi:vloc : 105.03s CPU 106.96s WALL ( 1075 calls) h_psi:vnl : 23.46s CPU 23.84s WALL ( 1075 calls) add_vuspsi : 11.77s CPU 12.25s WALL ( 1075 calls) General routines calbec : 16.04s CPU 15.95s WALL ( 1330 calls) fft : 1.08s CPU 1.07s WALL ( 521 calls) ffts : 0.07s CPU 0.07s WALL ( 136 calls) fftw : 118.66s CPU 120.75s WALL ( 543284 calls) interpolate : 0.21s CPU 0.21s WALL ( 136 calls) Parallel routines fft_scatter : 68.10s CPU 69.26s WALL ( 543941 calls) PWSCF : 4m40.60s CPU 4m53.17s WALL This run was terminated on: 4:27:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=