Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:39:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 55 15 7885 5148 723 Max 74 56 16 7900 5202 735 Sum 5291 3989 1087 568159 372479 52519 bravais-lattice index = 14 lattice parameter (alat) = 11.5689 a.u. unit-cell volume = 3853.5698 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 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)= 11.568903 celldm(2)= 1.172656 celldm(3)= 2.122346 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.172656 0.000000 ) a(3) = ( 0.000000 0.000000 2.122346 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.852765 -0.000000 ) b(3) = ( 0.000000 0.000000 0.471177 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Au 11.00 196.96660 Au( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0611728 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5863280 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5863280 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0611728 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0611728 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5863280 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5863280 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0611728 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1570589), wk = 0.0416667 k( 3) = ( 0.0000000 0.2131913 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2131913 0.1570589), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4263825 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4263825 0.1570589), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1570589), wk = 0.0833333 k( 9) = ( 0.2500000 0.2131913 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2131913 0.1570589), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4263825 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4263825 0.1570589), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1570589), wk = 0.0416667 k( 15) = ( -0.5000000 0.2131913 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2131913 0.1570589), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4263825 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4263825 0.1570589), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 568159 G-vectors FFT dimensions: ( 75, 90, 162) Smooth grid: 372479 G-vectors FFT dimensions: ( 72, 80, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.62 Mb ( 1320, 130) NL pseudopotentials 5.56 Mb ( 660, 552) Each V/rho on FFT grid 0.31 Mb ( 20250) Each G-vector array 0.06 Mb ( 7887) G-vector shells 0.03 Mb ( 3980) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.47 Mb ( 1320, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 2.19 Mb ( 552, 2, 130) Arrays for rho mixing 2.47 Mb ( 20250, 8) Initial potential from superposition of free atoms starting charge 107.76504, renormalised to 108.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 14.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 46.1 secs total energy = -500.86925026 Ry Harris-Foulkes estimate = -501.84445762 Ry estimated scf accuracy < 1.30685218 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 5.7 total cpu time spent up to now is 89.3 secs total energy = -501.09554459 Ry Harris-Foulkes estimate = -501.79039708 Ry estimated scf accuracy < 1.30926018 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 117.9 secs total energy = -501.42111467 Ry Harris-Foulkes estimate = -501.44773951 Ry estimated scf accuracy < 0.05749767 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 7.1 total cpu time spent up to now is 158.2 secs total energy = -501.43765180 Ry Harris-Foulkes estimate = -501.44239140 Ry estimated scf accuracy < 0.01013255 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-06, avg # of iterations = 6.6 total cpu time spent up to now is 194.1 secs total energy = -501.44013268 Ry Harris-Foulkes estimate = -501.44044343 Ry estimated scf accuracy < 0.00104444 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.67E-07, avg # of iterations = 6.5 total cpu time spent up to now is 231.4 secs total energy = -501.44040433 Ry Harris-Foulkes estimate = -501.44039379 Ry estimated scf accuracy < 0.00001800 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 total cpu time spent up to now is 277.4 secs total energy = -501.44042512 Ry Harris-Foulkes estimate = -501.44042712 Ry estimated scf accuracy < 0.00000530 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 307.5 secs total energy = -501.44042636 Ry Harris-Foulkes estimate = -501.44042694 Ry estimated scf accuracy < 0.00000181 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 2.7 total cpu time spent up to now is 337.8 secs total energy = -501.44042680 Ry Harris-Foulkes estimate = -501.44042676 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 4.1 total cpu time spent up to now is 382.0 secs total energy = -501.44042684 Ry Harris-Foulkes estimate = -501.44042684 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 2.6 total cpu time spent up to now is 413.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 46595 PWs) bands (ev): -15.4546 -15.4546 -15.4079 -15.4079 -15.4045 -15.4045 -15.3315 -15.3315 -15.3061 -15.3061 -15.2797 -15.2797 -5.4543 -5.4543 -5.3406 -5.3406 -4.3850 -4.3850 -4.3469 -4.3469 -4.3353 -4.3353 -4.2304 -4.2304 -4.0372 -4.0372 -4.0176 -4.0176 -3.1698 -3.1698 -3.1141 -3.1141 -3.0537 -3.0537 -2.9116 -2.9116 -2.8654 -2.8654 -2.8268 -2.8268 -2.6752 -2.6752 -2.6679 -2.6679 -2.5710 -2.5710 -2.5335 -2.5335 -2.4934 -2.4934 -2.4350 -2.4350 -1.1166 -1.1166 -0.9643 -0.9643 -0.8843 -0.8843 -0.7680 -0.7680 -0.6183 -0.6183 -0.6004 -0.6004 0.6851 0.6851 0.7479 0.7479 0.9998 0.9998 1.0153 1.0153 1.7824 1.7824 1.7909 1.7909 1.9898 1.9898 1.9930 1.9930 2.0527 2.0527 2.2278 2.2278 2.5665 2.5665 2.5709 2.5709 3.8338 3.8338 3.9246 3.9246 4.1719 4.1719 4.2797 4.2797 4.9726 4.9726 5.3253 5.3253 5.4349 5.4349 5.4597 5.4597 5.5805 5.5805 5.6044 5.6044 6.8725 6.8725 6.8789 6.8789 7.1362 7.1362 7.3213 7.3213 7.6835 7.6835 7.8254 7.8254 8.2381 8.2381 8.2430 8.2430 8.5171 8.5171 8.6540 8.6540 9.0141 9.0143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1571 ( 46572 PWs) bands (ev): -15.4485 -15.4485 -15.4313 -15.4313 -15.3771 -15.3771 -15.3487 -15.3487 -15.2950 -15.2950 -15.2836 -15.2836 -5.4281 -5.4281 -5.3715 -5.3715 -4.3766 -4.3766 -4.3563 -4.3563 -4.3048 -4.3048 -4.2517 -4.2517 -4.0348 -4.0348 -4.0251 -4.0251 -3.1550 -3.1550 -3.1272 -3.1272 -3.0058 -3.0058 -2.9320 -2.9320 -2.8844 -2.8844 -2.8624 -2.8624 -2.7021 -2.7021 -2.6649 -2.6649 -2.5390 -2.5390 -2.5230 -2.5230 -2.4747 -2.4747 -2.4390 -2.4390 -1.0867 -1.0867 -1.0102 -1.0102 -0.8564 -0.8564 -0.7984 -0.7984 -0.6109 -0.6109 -0.6018 -0.6018 0.7000 0.7000 0.7314 0.7314 1.0019 1.0019 1.0094 1.0094 1.7854 1.7854 1.7921 1.7921 1.9865 1.9865 1.9883 1.9883 2.1101 2.1101 2.1948 2.1948 2.5692 2.5692 2.5715 2.5715 3.8771 3.8771 3.9580 3.9580 4.1268 4.1268 4.2186 4.2186 5.0545 5.0545 5.2293 5.2293 5.4461 5.4461 5.4630 5.4630 5.5917 5.5917 5.6071 5.6071 6.8099 6.8099 6.8393 6.8393 7.2179 7.2179 7.3478 7.3478 7.4571 7.4571 7.7190 7.7190 8.1100 8.1100 8.4027 8.4027 8.6140 8.6140 8.8280 8.8281 8.9064 8.9064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2132-0.0000 ( 46579 PWs) bands (ev): -15.4451 -15.4451 -15.4120 -15.4120 -15.3903 -15.3903 -15.3264 -15.3264 -15.3207 -15.3207 -15.2899 -15.2899 -5.4677 -5.4677 -5.3868 -5.3868 -4.3714 -4.3714 -4.3462 -4.3462 -4.3014 -4.3014 -4.1888 -4.1888 -4.0670 -4.0670 -4.0207 -4.0207 -3.1331 -3.1331 -3.1297 -3.1297 -2.9878 -2.9878 -2.9032 -2.9032 -2.8907 -2.8907 -2.7670 -2.7670 -2.7435 -2.7435 -2.6499 -2.6499 -2.5927 -2.5927 -2.5520 -2.5520 -2.4768 -2.4768 -2.4542 -2.4542 -1.0795 -1.0795 -0.9995 -0.9995 -0.9623 -0.9623 -0.8783 -0.8783 -0.6196 -0.6196 -0.6101 -0.6101 0.6732 0.6732 0.7376 0.7376 0.9921 0.9921 1.0409 1.0409 1.7717 1.7717 1.8051 1.8051 1.9722 1.9722 2.0052 2.0052 2.2174 2.2174 2.3198 2.3198 2.5988 2.5988 2.6068 2.6068 4.0678 4.0678 4.1631 4.1631 4.2855 4.2855 4.3790 4.3790 4.9759 4.9759 5.2483 5.2483 5.4458 5.4458 5.4711 5.4711 5.6576 5.6576 5.6888 5.6888 6.7505 6.7505 6.8381 6.8381 6.9561 6.9561 7.0428 7.0428 7.4808 7.4808 7.9044 7.9044 8.0880 8.0880 8.1536 8.1536 8.3224 8.3224 8.6549 8.6549 8.7047 8.7049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2132 0.1571 ( 46590 PWs) bands (ev): -15.4399 -15.4399 -15.4257 -15.4257 -15.3729 -15.3729 -15.3474 -15.3474 -15.3049 -15.3049 -15.2936 -15.2936 -5.4487 -5.4487 -5.4080 -5.4080 -4.3652 -4.3652 -4.3387 -4.3387 -4.2872 -4.2872 -4.2250 -4.2250 -4.0556 -4.0556 -4.0236 -4.0236 -3.1438 -3.1438 -3.0998 -3.0998 -2.9772 -2.9772 -2.9246 -2.9246 -2.8899 -2.8899 -2.8280 -2.8280 -2.7073 -2.7073 -2.6712 -2.6712 -2.5823 -2.5823 -2.5278 -2.5278 -2.4737 -2.4737 -2.4445 -2.4445 -1.0769 -1.0769 -1.0414 -1.0414 -0.9278 -0.9278 -0.8873 -0.8873 -0.6161 -0.6161 -0.6111 -0.6111 0.6783 0.6783 0.7317 0.7317 0.9929 0.9929 1.0393 1.0393 1.7714 1.7714 1.8054 1.8054 1.9728 1.9728 2.0078 2.0078 2.2329 2.2329 2.3063 2.3063 2.5999 2.5999 2.6068 2.6068 4.1339 4.1339 4.2002 4.2002 4.2458 4.2458 4.3067 4.3067 5.0643 5.0643 5.2109 5.2109 5.4328 5.4328 5.4454 5.4454 5.6585 5.6585 5.6873 5.6873 6.6682 6.6682 6.6863 6.6863 7.0994 7.0994 7.1700 7.1700 7.4264 7.4264 7.6420 7.6420 8.1398 8.1398 8.1851 8.1851 8.2644 8.2645 8.4786 8.4786 8.6937 8.6937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4264 0.0000 ( 46534 PWs) bands (ev): -15.4258 -15.4258 -15.4258 -15.4258 -15.3557 -15.3557 -15.3557 -15.3557 -15.3108 -15.3108 -15.3108 -15.3108 -5.4555 -5.4555 -5.4555 -5.4555 -4.3523 -4.3523 -4.3523 -4.3523 -4.2195 -4.2195 -4.2195 -4.2195 -4.0488 -4.0488 -4.0488 -4.0488 -3.1062 -3.1062 -3.1062 -3.1062 -2.9539 -2.9539 -2.9539 -2.9539 -2.7748 -2.7748 -2.7748 -2.7748 -2.7338 -2.7338 -2.7338 -2.7338 -2.5724 -2.5724 -2.5724 -2.5724 -2.4798 -2.4798 -2.4798 -2.4798 -1.0645 -1.0645 -1.0645 -1.0645 -0.9843 -0.9843 -0.9843 -0.9843 -0.6221 -0.6221 -0.6221 -0.6221 0.7018 0.7018 0.7018 0.7018 1.0250 1.0250 1.0250 1.0250 1.7966 1.7966 1.7966 1.7966 2.0104 2.0104 2.0104 2.0104 2.3366 2.3366 2.3366 2.3366 2.6474 2.6474 2.6474 2.6474 4.2360 4.2360 4.2360 4.2360 4.7773 4.7773 4.7773 4.7773 5.0897 5.0897 5.0897 5.0897 5.4033 5.4033 5.4033 5.4033 5.5481 5.5481 5.5481 5.5481 6.5988 6.5988 6.5988 6.5988 6.8825 6.8825 6.8825 6.8825 7.7280 7.7280 7.7280 7.7280 8.0762 8.0762 8.0762 8.0762 8.2208 8.2208 8.2208 8.2208 8.5189 8.5190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4264 0.1571 ( 46558 PWs) bands (ev): -15.4256 -15.4256 -15.4256 -15.4256 -15.3562 -15.3562 -15.3561 -15.3561 -15.3105 -15.3105 -15.3105 -15.3105 -5.4554 -5.4554 -5.4552 -5.4552 -4.3495 -4.3495 -4.3322 -4.3322 -4.2507 -4.2507 -4.2266 -4.2266 -4.0455 -4.0455 -4.0393 -4.0393 -3.1169 -3.1169 -3.0855 -3.0855 -2.9857 -2.9857 -2.9095 -2.9095 -2.8240 -2.8240 -2.7767 -2.7767 -2.7266 -2.7266 -2.7207 -2.7207 -2.5799 -2.5799 -2.5778 -2.5778 -2.4670 -2.4670 -2.4611 -2.4611 -1.0982 -1.0982 -1.0944 -1.0944 -0.9589 -0.9589 -0.9534 -0.9534 -0.6224 -0.6224 -0.6222 -0.6222 0.7010 0.7010 0.7024 0.7024 1.0245 1.0245 1.0266 1.0266 1.7942 1.7942 1.7946 1.7946 2.0117 2.0117 2.0123 2.0123 2.3300 2.3300 2.3308 2.3308 2.6481 2.6481 2.6484 2.6484 4.2615 4.2615 4.2617 4.2617 4.7603 4.7603 4.7635 4.7635 5.1478 5.1478 5.1533 5.1533 5.3635 5.3635 5.3753 5.3753 5.5213 5.5213 5.5259 5.5259 6.5053 6.5053 6.5159 6.5159 7.0418 7.0418 7.0512 7.0512 7.4183 7.4183 7.4209 7.4209 8.0348 8.0348 8.0369 8.0369 8.3465 8.3465 8.3483 8.3484 8.5603 8.5633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 46559 PWs) bands (ev): -15.4435 -15.4435 -15.4042 -15.4042 -15.4026 -15.4026 -15.3412 -15.3412 -15.3070 -15.3070 -15.2832 -15.2832 -5.3556 -5.3556 -5.2393 -5.2393 -4.3804 -4.3804 -4.3472 -4.3472 -4.3099 -4.3099 -4.2302 -4.2302 -4.0778 -4.0778 -4.0421 -4.0421 -3.1799 -3.1799 -3.1302 -3.1302 -3.0148 -3.0148 -2.9452 -2.9452 -2.8791 -2.8791 -2.8585 -2.8585 -2.6983 -2.6983 -2.6389 -2.6389 -2.6124 -2.6124 -2.5459 -2.5459 -2.4814 -2.4814 -2.4249 -2.4249 -1.3607 -1.3607 -1.2504 -1.2504 -1.1077 -1.1077 -1.0264 -1.0264 -0.9866 -0.9866 -0.9071 -0.9071 0.9270 0.9270 0.9606 0.9606 1.0391 1.0391 1.0679 1.0679 2.0710 2.0710 2.1027 2.1027 2.1330 2.1330 2.1916 2.1916 2.3577 2.3577 2.4161 2.4161 3.0203 3.0203 3.1666 3.1666 4.0228 4.0228 4.0840 4.0840 4.5547 4.5547 4.6552 4.6552 4.7255 4.7255 4.8982 4.8982 4.9175 4.9175 5.0297 5.0297 5.0648 5.0648 5.3074 5.3074 7.0429 7.0429 7.3354 7.3354 7.4381 7.4381 7.8842 7.8842 7.9642 7.9642 8.0623 8.0623 8.0712 8.0712 8.4134 8.4134 8.4649 8.4649 8.6849 8.6849 8.8765 8.8765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1571 ( 46595 PWs) bands (ev): -15.4385 -15.4385 -15.4243 -15.4243 -15.3789 -15.3789 -15.3548 -15.3548 -15.2981 -15.2981 -15.2872 -15.2872 -5.3289 -5.3289 -5.2710 -5.2710 -4.3733 -4.3733 -4.3548 -4.3548 -4.2860 -4.2860 -4.2452 -4.2452 -4.0711 -4.0711 -4.0531 -4.0531 -3.1634 -3.1634 -3.1296 -3.1296 -3.0065 -3.0065 -2.9438 -2.9438 -2.9061 -2.9061 -2.8824 -2.8824 -2.6659 -2.6659 -2.6351 -2.6351 -2.5963 -2.5963 -2.5625 -2.5625 -2.4822 -2.4822 -2.4438 -2.4438 -1.3301 -1.3301 -1.2745 -1.2745 -1.0754 -1.0754 -1.0194 -1.0194 -0.9930 -0.9930 -0.9375 -0.9375 0.9343 0.9343 0.9511 0.9511 1.0471 1.0471 1.0613 1.0613 2.0776 2.0776 2.0936 2.0936 2.1506 2.1506 2.1787 2.1787 2.3751 2.3751 2.4043 2.4043 3.0587 3.0587 3.1333 3.1333 4.0071 4.0071 4.0335 4.0335 4.5648 4.5648 4.6061 4.6061 4.8261 4.8261 4.8992 4.8992 4.9976 4.9976 5.0465 5.0465 5.0524 5.0524 5.2064 5.2064 7.0204 7.0204 7.1228 7.1228 7.5297 7.5297 7.8285 7.8285 7.9035 7.9035 8.1037 8.1037 8.4200 8.4200 8.4634 8.4634 8.5495 8.5495 8.6357 8.6357 8.8419 8.8419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2132-0.0000 ( 46579 PWs) bands (ev): -15.4350 -15.4350 -15.4074 -15.4074 -15.3888 -15.3888 -15.3353 -15.3353 -15.3212 -15.3212 -15.2942 -15.2942 -5.3533 -5.3533 -5.2682 -5.2682 -4.3675 -4.3675 -4.3439 -4.3439 -4.3054 -4.3054 -4.2215 -4.2215 -4.1002 -4.1002 -4.0544 -4.0544 -3.1832 -3.1832 -3.0929 -3.0929 -3.0127 -3.0127 -2.9753 -2.9753 -2.8776 -2.8776 -2.8483 -2.8483 -2.7568 -2.7568 -2.6291 -2.6291 -2.5816 -2.5816 -2.5584 -2.5584 -2.4827 -2.4827 -2.4313 -2.4313 -1.3425 -1.3425 -1.2809 -1.2809 -1.0799 -1.0799 -1.0203 -1.0203 -0.9694 -0.9694 -0.9064 -0.9064 0.9112 0.9112 0.9694 0.9694 1.0523 1.0523 1.0954 1.0954 2.0631 2.0631 2.1016 2.1016 2.1445 2.1445 2.2338 2.2338 2.4063 2.4063 2.4503 2.4503 3.1531 3.1531 3.2373 3.2373 4.1843 4.1843 4.2225 4.2225 4.5518 4.5518 4.6231 4.6231 4.6606 4.6606 4.8250 4.8250 4.9268 4.9268 4.9607 4.9607 5.0165 5.0165 5.2813 5.2813 7.1558 7.1558 7.2850 7.2850 7.5025 7.5025 7.5561 7.5561 7.6398 7.6398 7.8696 7.8696 8.0179 8.0179 8.0717 8.0717 8.5700 8.5701 8.5754 8.5754 8.8921 8.8931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2132 0.1571 ( 46555 PWs) bands (ev): -15.4306 -15.4306 -15.4188 -15.4188 -15.3738 -15.3738 -15.3515 -15.3515 -15.3090 -15.3090 -15.2980 -15.2980 -5.3337 -5.3337 -5.2904 -5.2904 -4.3644 -4.3644 -4.3424 -4.3424 -4.2889 -4.2889 -4.2410 -4.2410 -4.0947 -4.0947 -4.0601 -4.0601 -3.1728 -3.1728 -3.1074 -3.1074 -3.0083 -3.0083 -2.9588 -2.9588 -2.8917 -2.8917 -2.8590 -2.8590 -2.7192 -2.7192 -2.6487 -2.6487 -2.5998 -2.5998 -2.5501 -2.5501 -2.4814 -2.4814 -2.4408 -2.4408 -1.3174 -1.3174 -1.2870 -1.2870 -1.0601 -1.0601 -1.0282 -1.0282 -0.9655 -0.9655 -0.9300 -0.9300 0.9133 0.9133 0.9698 0.9698 1.0477 1.0477 1.0958 1.0958 2.0663 2.0663 2.1012 2.1012 2.1414 2.1414 2.2332 2.2332 2.4130 2.4130 2.4438 2.4438 3.1757 3.1757 3.2185 3.2185 4.1732 4.1732 4.1899 4.1899 4.5545 4.5545 4.5855 4.5855 4.7562 4.7562 4.8181 4.8181 4.9427 4.9427 4.9901 4.9901 5.0478 5.0478 5.1720 5.1720 7.0526 7.0526 7.1179 7.1179 7.5743 7.5743 7.6898 7.6898 7.7769 7.7769 7.8687 7.8687 8.0128 8.0128 8.1796 8.1796 8.6689 8.6689 8.7306 8.7306 8.8455 8.8455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4264 0.0000 ( 46576 PWs) bands (ev): -15.4183 -15.4183 -15.4183 -15.4183 -15.3552 -15.3552 -15.3552 -15.3552 -15.3174 -15.3174 -15.3174 -15.3174 -5.3245 -5.3245 -5.3245 -5.3245 -4.3478 -4.3478 -4.3478 -4.3478 -4.2599 -4.2599 -4.2599 -4.2599 -4.0904 -4.0904 -4.0904 -4.0904 -3.1246 -3.1246 -3.1246 -3.1246 -3.0141 -3.0141 -3.0141 -3.0141 -2.8528 -2.8528 -2.8528 -2.8528 -2.7127 -2.7127 -2.7127 -2.7127 -2.5582 -2.5582 -2.5582 -2.5582 -2.4702 -2.4702 -2.4702 -2.4702 -1.2878 -1.2878 -1.2878 -1.2878 -1.0476 -1.0476 -1.0476 -1.0476 -0.9377 -0.9377 -0.9377 -0.9377 0.9485 0.9485 0.9485 0.9485 1.0812 1.0812 1.0812 1.0812 2.1038 2.1038 2.1038 2.1038 2.1901 2.1901 2.1901 2.1901 2.4647 2.4647 2.4647 2.4647 3.2958 3.2958 3.2958 3.2958 4.3758 4.3758 4.3758 4.3758 4.6235 4.6235 4.6235 4.6235 4.7493 4.7493 4.7493 4.7493 4.8105 4.8105 4.8105 4.8105 5.1419 5.1419 5.1419 5.1419 6.9204 6.9204 6.9204 6.9204 7.2134 7.2134 7.2134 7.2134 7.8444 7.8444 7.8444 7.8444 8.1554 8.1554 8.1554 8.1554 8.5148 8.5148 8.5160 8.5163 8.5681 8.5681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4264 0.1571 ( 46574 PWs) bands (ev): -15.4182 -15.4182 -15.4182 -15.4182 -15.3556 -15.3556 -15.3556 -15.3556 -15.3171 -15.3171 -15.3171 -15.3171 -5.3244 -5.3244 -5.3242 -5.3242 -4.3560 -4.3560 -4.3348 -4.3348 -4.2765 -4.2765 -4.2467 -4.2467 -4.0961 -4.0961 -4.0876 -4.0876 -3.1478 -3.1478 -3.1295 -3.1295 -3.0095 -3.0095 -2.9731 -2.9731 -2.8466 -2.8466 -2.8213 -2.8213 -2.7424 -2.7424 -2.7363 -2.7363 -2.5816 -2.5816 -2.5517 -2.5517 -2.4825 -2.4825 -2.4520 -2.4520 -1.2742 -1.2742 -1.2717 -1.2717 -1.0455 -1.0455 -1.0348 -1.0348 -0.9588 -0.9588 -0.9477 -0.9477 0.9491 0.9491 0.9514 0.9514 1.0757 1.0757 1.0804 1.0804 2.1027 2.1027 2.1042 2.1042 2.1869 2.1869 2.1908 2.1908 2.4626 2.4626 2.4636 2.4636 3.2943 3.2943 3.2949 3.2949 4.3809 4.3809 4.3845 4.3845 4.6248 4.6248 4.6298 4.6298 4.7380 4.7380 4.7556 4.7556 4.8306 4.8306 4.8389 4.8389 5.0976 5.0976 5.1054 5.1054 6.9151 6.9151 6.9189 6.9189 7.1781 7.1781 7.1800 7.1800 7.8640 7.8640 7.8798 7.8798 8.0925 8.0925 8.0937 8.0937 8.6340 8.6340 8.6352 8.6354 8.8620 8.8662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 46504 PWs) bands (ev): -15.4289 -15.4289 -15.4017 -15.4017 -15.4006 -15.4006 -15.3530 -15.3530 -15.3080 -15.3080 -15.2870 -15.2870 -5.2375 -5.2375 -5.1360 -5.1360 -4.3807 -4.3807 -4.3454 -4.3454 -4.2855 -4.2855 -4.1769 -4.1769 -4.1619 -4.1619 -4.0596 -4.0596 -3.1702 -3.1702 -3.0900 -3.0900 -3.0435 -3.0435 -2.9268 -2.9268 -2.8955 -2.8955 -2.8677 -2.8677 -2.7810 -2.7810 -2.6455 -2.6455 -2.6098 -2.6098 -2.5605 -2.5605 -2.5144 -2.5144 -2.4441 -2.4441 -1.8330 -1.8330 -1.7188 -1.7188 -1.1683 -1.1683 -1.1256 -1.1256 -1.0445 -1.0445 -0.9946 -0.9946 1.0651 1.0651 1.0721 1.0721 1.1359 1.1359 1.1661 1.1661 2.2865 2.2865 2.3483 2.3483 2.3906 2.3906 2.4203 2.4203 2.4886 2.4886 2.4950 2.4950 3.6040 3.6040 3.8721 3.8721 4.0622 4.0622 4.0693 4.0693 4.0828 4.0828 4.4149 4.4149 4.5305 4.5305 4.6067 4.6067 4.8587 4.8587 5.2846 5.2846 5.3895 5.3895 5.4738 5.4738 7.2154 7.2154 7.6577 7.6577 7.7968 7.7968 7.8561 7.8561 7.9881 7.9881 8.1384 8.1384 8.1907 8.1907 8.2302 8.2302 8.4622 8.4622 8.5520 8.5520 8.9103 8.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1571 ( 46560 PWs) bands (ev): -15.4256 -15.4256 -15.4160 -15.4160 -15.3825 -15.3825 -15.3633 -15.3633 -15.3009 -15.3009 -15.2909 -15.2909 -5.2145 -5.2145 -5.1641 -5.1641 -4.3764 -4.3764 -4.3600 -4.3600 -4.2418 -4.2418 -4.1892 -4.1892 -4.1435 -4.1435 -4.0921 -4.0921 -3.1488 -3.1488 -3.0886 -3.0886 -3.0460 -3.0460 -2.9560 -2.9560 -2.9016 -2.9016 -2.8970 -2.8970 -2.7965 -2.7965 -2.6851 -2.6851 -2.5709 -2.5709 -2.5457 -2.5457 -2.4588 -2.4588 -2.4416 -2.4416 -1.8113 -1.8113 -1.7538 -1.7538 -1.1465 -1.1465 -1.1102 -1.1102 -1.0582 -1.0582 -1.0194 -1.0194 1.0676 1.0676 1.0712 1.0712 1.1430 1.1430 1.1584 1.1584 2.3009 2.3009 2.3320 2.3320 2.4002 2.4002 2.4146 2.4146 2.4909 2.4909 2.4943 2.4943 3.6485 3.6485 3.7909 3.7909 3.9432 3.9432 3.9773 3.9773 4.3169 4.3169 4.4366 4.4366 4.5498 4.5498 4.5853 4.5853 4.9549 4.9549 5.1660 5.1660 5.4101 5.4101 5.4509 5.4509 7.3701 7.3701 7.5154 7.5154 7.6030 7.6030 7.7674 7.7674 8.0259 8.0259 8.1260 8.1260 8.1883 8.1883 8.4228 8.4228 8.5135 8.5135 8.6039 8.6039 8.9182 8.9182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2132 0.0000 ( 46480 PWs) bands (ev): -15.4219 -15.4219 -15.4033 -15.4033 -15.3872 -15.3872 -15.3462 -15.3462 -15.3217 -15.3217 -15.2989 -15.2989 -5.2134 -5.2134 -5.1358 -5.1358 -4.3681 -4.3681 -4.3495 -4.3495 -4.2978 -4.2978 -4.2648 -4.2648 -4.1144 -4.1144 -4.0940 -4.0940 -3.2228 -3.2228 -3.0586 -3.0586 -3.0477 -3.0477 -2.9792 -2.9792 -2.9481 -2.9481 -2.8787 -2.8787 -2.7734 -2.7734 -2.6828 -2.6828 -2.6118 -2.6118 -2.5587 -2.5587 -2.4904 -2.4904 -2.4357 -2.4357 -1.7395 -1.7395 -1.6855 -1.6855 -1.1058 -1.1058 -1.0697 -1.0697 -1.0183 -1.0183 -0.9513 -0.9513 1.0763 1.0763 1.0842 1.0842 1.1661 1.1661 1.1838 1.1838 2.3008 2.3008 2.3482 2.3482 2.4094 2.4094 2.4367 2.4367 2.4946 2.4946 2.5028 2.5028 3.7996 3.7996 3.9292 3.9292 4.0318 4.0318 4.1351 4.1351 4.1601 4.1601 4.2378 4.2378 4.2974 4.2974 4.3659 4.3659 4.8876 4.8876 5.1977 5.1977 5.4573 5.4573 5.5271 5.5271 7.3646 7.3646 7.5869 7.5869 7.7433 7.7433 7.9411 7.9411 8.0379 8.0379 8.0877 8.0877 8.1024 8.1024 8.2421 8.2421 8.2543 8.2543 8.3997 8.3997 8.4716 8.4716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2132 0.1571 ( 46528 PWs) bands (ev): -15.4189 -15.4189 -15.4109 -15.4109 -15.3759 -15.3759 -15.3579 -15.3579 -15.3129 -15.3129 -15.3027 -15.3027 -5.1972 -5.1972 -5.1562 -5.1562 -4.3677 -4.3677 -4.3513 -4.3513 -4.2703 -4.2703 -4.2455 -4.2455 -4.1396 -4.1396 -4.1083 -4.1083 -3.2120 -3.2120 -3.1080 -3.1080 -3.0397 -3.0397 -2.9640 -2.9640 -2.9248 -2.9248 -2.8968 -2.8968 -2.8102 -2.8102 -2.7185 -2.7185 -2.5749 -2.5749 -2.5295 -2.5295 -2.4669 -2.4669 -2.4351 -2.4351 -1.7265 -1.7265 -1.6988 -1.6988 -1.0843 -1.0843 -1.0701 -1.0701 -1.0235 -1.0235 -0.9753 -0.9753 1.0822 1.0822 1.0855 1.0855 1.1648 1.1648 1.1761 1.1761 2.3127 2.3127 2.3369 2.3369 2.4156 2.4156 2.4299 2.4299 2.4944 2.4944 2.4989 2.4989 3.8264 3.8264 3.8939 3.8939 4.0054 4.0054 4.0630 4.0630 4.1980 4.1980 4.2443 4.2443 4.3507 4.3507 4.4183 4.4183 4.9311 4.9311 5.0793 5.0793 5.4757 5.4757 5.5095 5.5095 7.4725 7.4725 7.6261 7.6261 7.7195 7.7195 7.7419 7.7419 8.0719 8.0719 8.1084 8.1084 8.1619 8.1619 8.2766 8.2766 8.4122 8.4122 8.5210 8.5210 8.6123 8.6123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4264 0.0000 ( 46552 PWs) bands (ev): -15.4098 -15.4098 -15.4098 -15.4098 -15.3546 -15.3546 -15.3546 -15.3546 -15.3252 -15.3252 -15.3252 -15.3252 -5.1629 -5.1629 -5.1629 -5.1629 -4.3454 -4.3454 -4.3454 -4.3454 -4.3130 -4.3130 -4.3130 -4.3130 -4.1250 -4.1250 -4.1250 -4.1250 -3.2016 -3.2016 -3.2016 -3.2016 -3.0173 -3.0173 -3.0173 -3.0173 -2.8778 -2.8778 -2.8778 -2.8778 -2.7891 -2.7891 -2.7891 -2.7891 -2.5594 -2.5594 -2.5594 -2.5594 -2.4653 -2.4653 -2.4653 -2.4653 -1.6423 -1.6423 -1.6423 -1.6423 -1.0676 -1.0676 -1.0676 -1.0676 -0.9192 -0.9192 -0.9192 -0.9192 1.0904 1.0904 1.0904 1.0904 1.2024 1.2024 1.2024 1.2024 2.3335 2.3335 2.3335 2.3335 2.4466 2.4466 2.4466 2.4466 2.5102 2.5102 2.5102 2.5102 3.8833 3.8833 3.8833 3.8833 4.0269 4.0269 4.0269 4.0269 4.1624 4.1624 4.1624 4.1624 4.3171 4.3171 4.3171 4.3171 5.0106 5.0106 5.0106 5.0106 5.5617 5.5617 5.5617 5.5617 7.5005 7.5005 7.5005 7.5005 7.5817 7.5817 7.5817 7.5817 7.8351 7.8351 7.8351 7.8351 8.0704 8.0704 8.0704 8.0704 8.5165 8.5165 8.5165 8.5166 8.5635 8.5636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4264 0.1571 ( 46556 PWs) bands (ev): -15.4096 -15.4096 -15.4096 -15.4096 -15.3551 -15.3551 -15.3550 -15.3550 -15.3249 -15.3249 -15.3249 -15.3249 -5.1645 -5.1645 -5.1643 -5.1643 -4.3569 -4.3569 -4.3433 -4.3433 -4.2916 -4.2916 -4.2693 -4.2693 -4.1556 -4.1556 -4.1457 -4.1457 -3.2175 -3.2175 -3.2133 -3.2133 -3.0116 -3.0116 -2.9996 -2.9996 -2.8921 -2.8921 -2.8815 -2.8815 -2.8109 -2.8109 -2.7970 -2.7970 -2.5559 -2.5559 -2.5065 -2.5065 -2.4807 -2.4807 -2.4488 -2.4488 -1.6388 -1.6388 -1.6375 -1.6375 -1.0729 -1.0729 -1.0592 -1.0592 -0.9344 -0.9344 -0.9205 -0.9205 1.0939 1.0939 1.0965 1.0965 1.1930 1.1930 1.1978 1.1978 2.3346 2.3346 2.3354 2.3354 2.4412 2.4412 2.4446 2.4446 2.5052 2.5052 2.5088 2.5088 3.8788 3.8788 3.8848 3.8848 4.0186 4.0186 4.0204 4.0204 4.2108 4.2108 4.2268 4.2268 4.3053 4.3053 4.3075 4.3075 4.9477 4.9477 4.9597 4.9597 5.5638 5.5638 5.5660 5.5660 7.4511 7.4511 7.4520 7.4520 7.7275 7.7275 7.7415 7.7415 7.9183 7.9183 7.9466 7.9466 8.0100 8.0101 8.0382 8.0382 8.1659 8.1659 8.2017 8.2017 8.8509 8.8521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1676 ev ! total energy = -501.44042684 Ry Harris-Foulkes estimate = -501.44042684 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.23730895 Ry hartree contribution = 97.80935090 Ry xc contribution = -154.30607736 Ry ewald contribution = -344.70639143 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs3Ge4Au.save init_run : 18.79s CPU 12.71s WALL ( 1 calls) electrons : 536.79s CPU 399.10s WALL ( 1 calls) Called by init_run: wfcinit : 15.60s CPU 10.30s WALL ( 1 calls) potinit : 0.47s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 423.08s CPU 335.78s WALL ( 11 calls) sum_band : 96.63s CPU 50.26s WALL ( 11 calls) v_of_rho : 0.62s CPU 0.33s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.56s CPU 0.31s WALL ( 12 calls) newd : 16.64s CPU 13.09s WALL ( 12 calls) mix_rho : 0.58s CPU 0.31s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.35s CPU 1.71s WALL ( 414 calls) cegterg : 365.69s CPU 306.37s WALL ( 198 calls) Called by sum_band: sum_band:bec : 2.43s CPU 1.28s WALL ( 198 calls) addusdens : 3.27s CPU 2.21s WALL ( 11 calls) Called by *egterg: h_psi : 261.83s CPU 200.57s WALL ( 1072 calls) s_psi : 16.38s CPU 16.31s WALL ( 1072 calls) g_psi : 0.42s CPU 0.46s WALL ( 856 calls) cdiaghg : 48.11s CPU 48.28s WALL ( 1054 calls) cegterg:over : 18.13s CPU 18.05s WALL ( 856 calls) cegterg:upda : 15.45s CPU 15.51s WALL ( 856 calls) cegterg:last : 6.07s CPU 6.09s WALL ( 215 calls) cdiaghg:chol : 1.88s CPU 2.00s WALL ( 1054 calls) cdiaghg:inve : 1.48s CPU 1.49s WALL ( 1054 calls) cdiaghg:para : 3.38s CPU 3.46s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 213.84s CPU 152.86s WALL ( 1072 calls) h_psi:vnl : 46.35s CPU 46.38s WALL ( 1072 calls) add_vuspsi : 24.39s CPU 24.58s WALL ( 1072 calls) General routines calbec : 41.99s CPU 31.96s WALL ( 1270 calls) fft : 2.14s CPU 1.13s WALL ( 356 calls) ffts : 0.34s CPU 0.19s WALL ( 92 calls) fftw : 267.70s CPU 177.83s WALL ( 364264 calls) interpolate : 0.76s CPU 0.41s WALL ( 92 calls) Parallel routines fft_scatter : 158.90s CPU 119.58s WALL ( 364712 calls) PWSCF : 9m39.27s CPU 7m19.93s WALL This run was terminated on: 18:46:30 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=