Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21:23 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 58 16 6538 3110 453 Max 97 59 17 6545 3137 459 Sum 3479 2115 591 235479 112561 16371 bravais-lattice index = 14 lattice parameter (alat) = 8.9645 a.u. unit-cell volume = 1838.7149 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.964482 celldm(2)= 1.411379 celldm(3)= 1.808403 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 1.411379 0.000000 ) a(3) = ( 0.000000 0.000000 1.808403 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.708527 -0.000000 ) b(3) = ( 0.000000 0.000000 0.552974 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7056895 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9042013 ) 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 ) ( -0.7056895 ) ( 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9042013 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7056895 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9042013 ) 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 ) ( 0.7056895 ) ( 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9042013 ) 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 = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1843247), wk = 0.0333333 k( 3) = ( 0.0000000 0.1771317 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1771317 0.1843247), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3542634 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3542634 0.1843247), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1843247), wk = 0.0666667 k( 9) = ( 0.2000000 0.1771317 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1771317 0.1843247), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3542634 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3542634 0.1843247), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1843247), wk = 0.0666667 k( 15) = ( 0.4000000 0.1771317 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1771317 0.1843247), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3542634 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3542634 0.1843247), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 235479 G-vectors FFT dimensions: ( 60, 80, 108) Smooth grid: 112561 G-vectors FFT dimensions: ( 45, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.34 Mb ( 800, 192) NL pseudopotentials 2.54 Mb ( 400, 416) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6543) G-vector shells 0.02 Mb ( 3191) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.38 Mb ( 800, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.44 Mb ( 416, 2, 192) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 159.99616, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 42.5 secs total energy = -1107.75682215 Ry Harris-Foulkes estimate = -1111.66029599 Ry estimated scf accuracy < 5.44453974 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 4.5 total cpu time spent up to now is 76.6 secs total energy = -1109.12223494 Ry Harris-Foulkes estimate = -1111.55767028 Ry estimated scf accuracy < 4.87644171 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 3.1 total cpu time spent up to now is 95.7 secs total energy = -1109.62596083 Ry Harris-Foulkes estimate = -1109.75361367 Ry estimated scf accuracy < 0.30008475 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 4.7 total cpu time spent up to now is 134.2 secs total energy = -1110.12602434 Ry Harris-Foulkes estimate = -1110.24927905 Ry estimated scf accuracy < 0.31300929 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.1 total cpu time spent up to now is 150.3 secs total energy = -1110.11343220 Ry Harris-Foulkes estimate = -1110.14421538 Ry estimated scf accuracy < 0.06816845 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 4.6 total cpu time spent up to now is 183.2 secs total energy = -1110.15910571 Ry Harris-Foulkes estimate = -1110.16120578 Ry estimated scf accuracy < 0.01363005 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-06, avg # of iterations = 1.9 total cpu time spent up to now is 200.8 secs total energy = -1110.15629323 Ry Harris-Foulkes estimate = -1110.15932947 Ry estimated scf accuracy < 0.00915744 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-06, avg # of iterations = 2.3 total cpu time spent up to now is 220.0 secs total energy = -1110.15680155 Ry Harris-Foulkes estimate = -1110.15715682 Ry estimated scf accuracy < 0.00159393 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-07, avg # of iterations = 4.6 total cpu time spent up to now is 247.5 secs total energy = -1110.15730177 Ry Harris-Foulkes estimate = -1110.15734497 Ry estimated scf accuracy < 0.00012439 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 3.6 total cpu time spent up to now is 269.3 secs total energy = -1110.15731176 Ry Harris-Foulkes estimate = -1110.15732369 Ry estimated scf accuracy < 0.00001956 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.1 total cpu time spent up to now is 300.6 secs total energy = -1110.15732712 Ry Harris-Foulkes estimate = -1110.15732935 Ry estimated scf accuracy < 0.00001229 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-09, avg # of iterations = 1.1 total cpu time spent up to now is 316.9 secs total energy = -1110.15732468 Ry Harris-Foulkes estimate = -1110.15732732 Ry estimated scf accuracy < 0.00000710 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 338.1 secs total energy = -1110.15732587 Ry Harris-Foulkes estimate = -1110.15732582 Ry estimated scf accuracy < 0.00000030 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 4.1 total cpu time spent up to now is 364.9 secs total energy = -1110.15732589 Ry Harris-Foulkes estimate = -1110.15732598 Ry estimated scf accuracy < 0.00000035 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 381.4 secs total energy = -1110.15732583 Ry Harris-Foulkes estimate = -1110.15732590 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.2 total cpu time spent up to now is 408.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14073 PWs) bands (ev): -68.6962 -68.6962 -68.6962 -68.6962 -68.6956 -68.6956 -68.6956 -68.6956 -35.6473 -35.6473 -35.6473 -35.6473 -35.6441 -35.6441 -35.6440 -35.6440 -35.3718 -35.3718 -35.3717 -35.3717 -35.3676 -35.3676 -35.3676 -35.3676 -35.3437 -35.3437 -35.3436 -35.3436 -35.3405 -35.3405 -35.3404 -35.3404 -19.0567 -19.0567 -18.9315 -18.9315 -18.8571 -18.8571 -18.8570 -18.8570 -14.8577 -14.8577 -14.8411 -14.8411 -14.7121 -14.7121 -14.6937 -14.6937 -14.6830 -14.6830 -14.5840 -14.5840 -14.5705 -14.5705 -14.5405 -14.5405 -14.5281 -14.5281 -14.4823 -14.4823 -14.3950 -14.3950 -14.3791 -14.3791 -5.4920 -5.4920 -4.7902 -4.7902 -4.3422 -4.3422 -4.3004 -4.3004 -2.7387 -2.7387 -2.5643 -2.5643 -2.5377 -2.5377 -2.3911 -2.3911 -2.1369 -2.1369 -2.1275 -2.1275 -1.9239 -1.9239 -1.8687 -1.8687 -1.8431 -1.8431 -1.7384 -1.7384 -1.6786 -1.6786 -1.5457 -1.5457 0.1432 0.1432 0.3819 0.3819 0.4576 0.4576 0.7042 0.7042 0.7977 0.7977 0.8821 0.8821 1.1341 1.1341 1.1678 1.1678 1.1763 1.1763 1.5231 1.5231 1.5492 1.5492 1.6579 1.6579 1.6990 1.6990 1.7588 1.7588 1.8340 1.8340 2.0568 2.0568 2.1187 2.1187 2.2740 2.2740 2.3849 2.3849 2.4650 2.4650 2.9654 2.9654 3.1260 3.1260 3.3150 3.3150 3.4637 3.4637 3.4759 3.4759 3.5156 3.5156 3.5746 3.5746 3.6097 3.6097 3.7369 3.7369 3.7996 3.7996 4.1665 4.1665 4.1771 4.1771 10.1877 10.1877 12.1008 12.1008 12.3641 12.3641 12.6400 12.6400 12.7271 12.7271 13.1307 13.1307 13.2329 13.2329 13.3272 13.3272 13.5328 13.5328 13.5794 13.5794 13.6540 13.6540 13.9212 13.9212 14.0094 14.0094 14.0366 14.0366 14.0523 14.0523 14.1109 14.1109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1843 ( 14030 PWs) bands (ev): -68.6962 -68.6962 -68.6962 -68.6962 -68.6957 -68.6957 -68.6956 -68.6956 -35.6473 -35.6473 -35.6473 -35.6473 -35.6440 -35.6440 -35.6440 -35.6440 -35.3718 -35.3718 -35.3717 -35.3717 -35.3676 -35.3676 -35.3675 -35.3675 -35.3436 -35.3436 -35.3436 -35.3436 -35.3405 -35.3405 -35.3404 -35.3404 -19.0298 -19.0298 -18.9694 -18.9694 -18.8534 -18.8534 -18.8513 -18.8513 -14.8215 -14.8215 -14.7915 -14.7915 -14.7690 -14.7690 -14.6587 -14.6587 -14.6535 -14.6535 -14.6341 -14.6341 -14.5918 -14.5918 -14.5862 -14.5862 -14.5022 -14.5022 -14.4870 -14.4870 -14.3906 -14.3906 -14.3829 -14.3829 -5.2793 -5.2793 -4.7698 -4.7698 -4.6452 -4.6452 -4.3459 -4.3459 -2.6377 -2.6377 -2.5190 -2.5190 -2.4330 -2.4330 -2.3715 -2.3715 -2.3399 -2.3399 -2.1320 -2.1320 -1.8588 -1.8588 -1.8393 -1.8393 -1.7811 -1.7811 -1.7755 -1.7755 -1.7631 -1.7631 -1.6060 -1.6060 0.1777 0.1777 0.2722 0.2722 0.6138 0.6138 0.8244 0.8244 0.8581 0.8581 0.9605 0.9605 1.0916 1.0916 1.1852 1.1852 1.2433 1.2433 1.4452 1.4452 1.5241 1.5241 1.6610 1.6610 1.6935 1.6935 1.7155 1.7155 1.7924 1.7924 2.0931 2.0931 2.1508 2.1508 2.2429 2.2429 2.2722 2.2722 2.3500 2.3500 3.0403 3.0403 3.1756 3.1756 3.2761 3.2761 3.4109 3.4109 3.4384 3.4384 3.6321 3.6321 3.6344 3.6344 3.6850 3.6850 3.7221 3.7221 3.8545 3.8545 4.0137 4.0137 4.0712 4.0712 10.6180 10.6180 11.5492 11.5492 12.4337 12.4337 12.5278 12.5278 12.7816 12.7816 13.0893 13.0893 13.2454 13.2454 13.3846 13.3846 13.4085 13.4085 13.4968 13.4968 13.7528 13.7528 13.8012 13.8012 13.8298 13.8298 14.0813 14.0813 14.2750 14.2750 14.2855 14.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1771-0.0000 ( 14055 PWs) bands (ev): -68.6961 -68.6961 -68.6961 -68.6961 -68.6957 -68.6957 -68.6957 -68.6957 -35.6468 -35.6468 -35.6468 -35.6468 -35.6445 -35.6445 -35.6444 -35.6444 -35.3711 -35.3711 -35.3710 -35.3710 -35.3681 -35.3681 -35.3681 -35.3681 -35.3433 -35.3433 -35.3433 -35.3433 -35.3411 -35.3411 -35.3410 -35.3410 -19.0290 -19.0290 -18.9206 -18.9206 -18.8879 -18.8879 -18.8679 -18.8679 -14.8618 -14.8618 -14.8018 -14.8018 -14.7778 -14.7778 -14.6621 -14.6621 -14.6460 -14.6460 -14.6149 -14.6149 -14.5704 -14.5704 -14.5444 -14.5444 -14.5107 -14.5107 -14.4675 -14.4675 -14.4143 -14.4143 -14.3923 -14.3923 -5.4006 -5.4006 -4.9068 -4.9068 -4.3422 -4.3422 -4.3126 -4.3126 -2.7386 -2.7386 -2.6892 -2.6892 -2.4167 -2.4167 -2.3281 -2.3281 -2.2252 -2.2252 -2.0367 -2.0367 -1.9374 -1.9374 -1.8791 -1.8791 -1.8091 -1.8091 -1.8028 -1.8028 -1.6686 -1.6686 -1.5860 -1.5860 0.4032 0.4032 0.4314 0.4314 0.4337 0.4337 0.7537 0.7537 0.8656 0.8656 0.9839 0.9839 1.1112 1.1112 1.1242 1.1242 1.2453 1.2453 1.3512 1.3512 1.4895 1.4895 1.6567 1.6567 1.7875 1.7875 1.8061 1.8061 1.8805 1.8805 1.9792 1.9792 2.0503 2.0503 2.1109 2.1109 2.2510 2.2510 2.3387 2.3387 3.0676 3.0676 3.1316 3.1316 3.3089 3.3089 3.4377 3.4377 3.4673 3.4673 3.5401 3.5401 3.5643 3.5643 3.5964 3.5964 3.7055 3.7055 3.7279 3.7279 4.1979 4.1979 4.1984 4.1984 10.5334 10.5334 12.0590 12.0590 12.3358 12.3358 12.7401 12.7401 12.7695 12.7695 13.0971 13.0971 13.2076 13.2076 13.4502 13.4502 13.5039 13.5039 13.6722 13.6722 13.6823 13.6823 14.0124 14.0124 14.0266 14.0266 14.0650 14.0650 14.1032 14.1032 14.1821 14.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1771 0.1843 ( 14049 PWs) bands (ev): -68.6961 -68.6961 -68.6961 -68.6961 -68.6957 -68.6957 -68.6957 -68.6957 -35.6468 -35.6468 -35.6468 -35.6468 -35.6445 -35.6445 -35.6444 -35.6444 -35.3711 -35.3711 -35.3710 -35.3710 -35.3681 -35.3681 -35.3681 -35.3681 -35.3433 -35.3433 -35.3433 -35.3433 -35.3411 -35.3411 -35.3410 -35.3410 -19.0051 -19.0051 -18.9524 -18.9524 -18.8804 -18.8804 -18.8689 -18.8689 -14.8122 -14.8122 -14.7957 -14.7957 -14.7620 -14.7620 -14.6671 -14.6671 -14.6563 -14.6563 -14.6193 -14.6193 -14.6051 -14.6051 -14.5797 -14.5797 -14.4896 -14.4896 -14.4729 -14.4729 -14.4084 -14.4084 -14.3973 -14.3973 -5.1982 -5.1982 -4.7531 -4.7531 -4.7181 -4.7181 -4.4223 -4.4223 -2.6290 -2.6290 -2.5521 -2.5521 -2.4461 -2.4461 -2.3810 -2.3810 -2.2398 -2.2398 -2.0589 -2.0589 -1.9119 -1.9119 -1.8865 -1.8865 -1.8220 -1.8220 -1.7936 -1.7936 -1.7085 -1.7085 -1.6360 -1.6360 0.4233 0.4233 0.4431 0.4431 0.6263 0.6263 0.8752 0.8752 0.9130 0.9130 0.9453 0.9453 1.1210 1.1210 1.1272 1.1272 1.2390 1.2390 1.2853 1.2853 1.3989 1.3989 1.6482 1.6482 1.7712 1.7712 1.7747 1.7747 1.8699 1.8699 1.8769 1.8769 2.0962 2.0962 2.1276 2.1276 2.2487 2.2487 2.2882 2.2882 3.1010 3.1010 3.1789 3.1789 3.2547 3.2547 3.3893 3.3893 3.4535 3.4535 3.5930 3.5930 3.6151 3.6151 3.6678 3.6678 3.7242 3.7242 3.8338 3.8338 4.0412 4.0412 4.0808 4.0808 10.9314 10.9314 11.8085 11.8085 12.2280 12.2280 12.5114 12.5114 12.8872 12.8872 13.1126 13.1126 13.2528 13.2528 13.3928 13.3928 13.5490 13.5490 13.5596 13.5596 13.7262 13.7262 13.8687 13.8688 13.9294 13.9294 13.9998 13.9998 14.2039 14.2039 14.2517 14.2517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3543 0.0000 ( 14046 PWs) bands (ev): -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.3695 -35.3695 -35.3695 -35.3695 -35.3694 -35.3694 -35.3694 -35.3694 -35.3423 -35.3423 -35.3423 -35.3423 -35.3422 -35.3422 -35.3422 -35.3422 -18.9600 -18.9600 -18.9600 -18.9600 -18.8942 -18.8942 -18.8942 -18.8942 -14.8401 -14.8401 -14.8401 -14.8401 -14.7084 -14.7084 -14.7084 -14.7084 -14.6343 -14.6343 -14.6343 -14.6343 -14.5558 -14.5558 -14.5558 -14.5558 -14.4630 -14.4630 -14.4630 -14.4630 -14.4288 -14.4288 -14.4288 -14.4288 -5.1660 -5.1660 -5.1660 -5.1660 -4.3335 -4.3335 -4.3335 -4.3335 -2.7339 -2.7339 -2.7339 -2.7339 -2.3690 -2.3690 -2.3690 -2.3690 -2.1030 -2.1030 -2.1030 -2.1030 -1.9117 -1.9117 -1.9117 -1.9117 -1.7512 -1.7512 -1.7512 -1.7512 -1.6997 -1.6997 -1.6997 -1.6997 0.4376 0.4376 0.4376 0.4376 0.8984 0.8984 0.8984 0.8984 0.9472 0.9472 0.9472 0.9472 1.0511 1.0511 1.0511 1.0511 1.2869 1.2869 1.2869 1.2869 1.4378 1.4378 1.4378 1.4378 1.8547 1.8547 1.8547 1.8547 1.9789 1.9789 1.9789 1.9789 2.0019 2.0019 2.0019 2.0019 2.0715 2.0715 2.0715 2.0715 3.2056 3.2056 3.2056 3.2056 3.3243 3.3243 3.3243 3.3243 3.4554 3.4554 3.4554 3.4554 3.6343 3.6343 3.6343 3.6343 3.6449 3.6449 3.6449 3.6449 4.2203 4.2203 4.2203 4.2203 11.3171 11.3171 11.3171 11.3171 12.6628 12.6628 12.6628 12.6628 13.0729 13.0729 13.0729 13.0729 13.2128 13.2128 13.2128 13.2128 13.7309 13.7309 13.7309 13.7309 13.8953 13.8953 13.8953 13.8953 13.9964 13.9964 13.9964 13.9964 14.3018 14.3018 14.3018 14.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3543 0.1843 ( 14050 PWs) bands (ev): -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -18.9439 -18.9439 -18.9439 -18.9439 -18.9110 -18.9110 -18.9110 -18.9110 -14.7989 -14.7989 -14.7989 -14.7989 -14.7311 -14.7311 -14.7311 -14.7311 -14.6251 -14.6251 -14.6251 -14.6251 -14.5890 -14.5890 -14.5890 -14.5890 -14.4517 -14.4517 -14.4517 -14.4517 -14.4355 -14.4355 -14.4355 -14.4355 -4.9887 -4.9887 -4.9887 -4.9887 -4.5819 -4.5819 -4.5819 -4.5819 -2.5985 -2.5985 -2.5985 -2.5985 -2.4247 -2.4247 -2.4247 -2.4247 -2.0629 -2.0629 -2.0629 -2.0629 -1.9651 -1.9651 -1.9651 -1.9651 -1.7555 -1.7555 -1.7555 -1.7555 -1.7294 -1.7294 -1.7294 -1.7294 0.6862 0.6862 0.6862 0.6862 0.9025 0.9025 0.9025 0.9025 0.9281 0.9281 0.9281 0.9281 1.1118 1.1118 1.1118 1.1118 1.1353 1.1353 1.1353 1.1353 1.2748 1.2748 1.2748 1.2748 1.8624 1.8624 1.8624 1.8624 1.9400 1.9400 1.9400 1.9400 2.0571 2.0571 2.0571 2.0571 2.1125 2.1125 2.1125 2.1125 3.2045 3.2045 3.2045 3.2045 3.2664 3.2664 3.2664 3.2664 3.5179 3.5179 3.5179 3.5179 3.6102 3.6102 3.6102 3.6102 3.7848 3.7848 3.7848 3.7848 4.0771 4.0771 4.0771 4.0771 11.6292 11.6292 11.6292 11.6292 12.3013 12.3013 12.3013 12.3013 13.1499 13.1499 13.1499 13.1499 13.2009 13.2009 13.2009 13.2009 13.6571 13.6571 13.6571 13.6571 13.7126 13.7126 13.7126 13.7126 14.0665 14.0665 14.0665 14.0665 14.2120 14.2120 14.2120 14.2120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 14068 PWs) bands (ev): -68.6962 -68.6962 -68.6962 -68.6962 -68.6957 -68.6957 -68.6956 -68.6956 -35.6473 -35.6473 -35.6473 -35.6473 -35.6440 -35.6440 -35.6440 -35.6440 -35.3718 -35.3718 -35.3718 -35.3718 -35.3676 -35.3676 -35.3676 -35.3676 -35.3437 -35.3437 -35.3437 -35.3437 -35.3405 -35.3405 -35.3405 -35.3405 -19.0240 -19.0240 -18.9141 -18.9141 -18.8603 -18.8603 -18.8536 -18.8536 -14.8574 -14.8574 -14.8195 -14.8195 -14.7139 -14.7139 -14.6922 -14.6922 -14.6802 -14.6802 -14.5940 -14.5940 -14.5767 -14.5767 -14.5617 -14.5617 -14.5413 -14.5413 -14.5100 -14.5100 -14.4746 -14.4746 -14.4004 -14.4004 -5.3035 -5.3035 -4.6856 -4.6856 -4.2982 -4.2982 -4.2449 -4.2449 -2.7372 -2.7372 -2.6511 -2.6511 -2.5283 -2.5283 -2.3055 -2.3055 -2.1364 -2.1364 -2.1284 -2.1284 -2.0602 -2.0602 -1.8685 -1.8685 -1.7985 -1.7985 -1.7887 -1.7887 -1.6769 -1.6769 -1.4744 -1.4744 0.3314 0.3314 0.4497 0.4497 0.5275 0.5275 0.6003 0.6003 0.7319 0.7319 0.8792 0.8792 1.1056 1.1056 1.1191 1.1191 1.2339 1.2339 1.3956 1.3956 1.4891 1.4891 1.5127 1.5127 1.7335 1.7335 1.8129 1.8129 1.8180 1.8180 1.9295 1.9295 2.0138 2.0138 2.1726 2.1726 2.1983 2.1983 2.4201 2.4201 3.0689 3.0689 3.2741 3.2741 3.3214 3.3214 3.4414 3.4414 3.5834 3.5834 3.5925 3.5925 3.6199 3.6199 3.6505 3.6505 3.6835 3.6835 3.8556 3.8556 4.0540 4.0540 4.0791 4.0791 10.6709 10.6709 12.4470 12.4470 12.4575 12.4575 12.8051 12.8051 12.8532 12.8532 13.0313 13.0313 13.0436 13.0436 13.2251 13.2251 13.3089 13.3089 13.5505 13.5505 13.8048 13.8048 13.8606 13.8606 13.8894 13.8894 13.9801 13.9801 14.0539 14.0539 14.1590 14.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1843 ( 14069 PWs) bands (ev): -68.6962 -68.6962 -68.6962 -68.6962 -68.6957 -68.6957 -68.6956 -68.6956 -35.6473 -35.6473 -35.6473 -35.6473 -35.6440 -35.6440 -35.6440 -35.6440 -35.3718 -35.3718 -35.3718 -35.3718 -35.3676 -35.3676 -35.3676 -35.3676 -35.3437 -35.3437 -35.3437 -35.3437 -35.3405 -35.3405 -35.3405 -35.3405 -19.0006 -19.0006 -18.9480 -18.9480 -18.8528 -18.8528 -18.8517 -18.8517 -14.8028 -14.8028 -14.7964 -14.7964 -14.7585 -14.7585 -14.6845 -14.6845 -14.6451 -14.6451 -14.6410 -14.6410 -14.6153 -14.6153 -14.6040 -14.6040 -14.5079 -14.5079 -14.5042 -14.5042 -14.4498 -14.4498 -14.4136 -14.4136 -5.1168 -5.1168 -4.6862 -4.6862 -4.5368 -4.5368 -4.3039 -4.3039 -2.6287 -2.6287 -2.5880 -2.5880 -2.4540 -2.4540 -2.4339 -2.4339 -2.2314 -2.2314 -2.0723 -2.0723 -2.0105 -2.0105 -1.8604 -1.8604 -1.8194 -1.8194 -1.7357 -1.7357 -1.6879 -1.6879 -1.5535 -1.5535 0.3477 0.3477 0.3965 0.3965 0.6343 0.6343 0.6848 0.6848 0.8206 0.8206 0.8433 0.8433 1.0728 1.0728 1.1219 1.1219 1.3047 1.3047 1.3944 1.3944 1.5020 1.5020 1.5910 1.5910 1.6484 1.6484 1.6577 1.6577 1.7505 1.7505 1.8595 1.8595 2.0447 2.0447 2.1405 2.1405 2.2352 2.2352 2.3386 2.3386 3.1617 3.1617 3.3543 3.3543 3.3692 3.3692 3.4313 3.4313 3.5023 3.5023 3.6149 3.6149 3.6441 3.6441 3.7336 3.7336 3.7776 3.7776 3.8060 3.8060 3.9395 3.9395 3.9807 3.9807 11.0558 11.0558 11.9518 11.9518 12.5450 12.5450 12.6231 12.6231 12.8876 12.8876 13.0226 13.0226 13.0338 13.0338 13.2292 13.2292 13.4165 13.4165 13.5444 13.5444 13.6828 13.6828 13.7846 13.7846 13.8218 13.8218 13.9370 13.9370 14.1426 14.1426 14.2468 14.2469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1771-0.0000 ( 14052 PWs) bands (ev): -68.6961 -68.6961 -68.6961 -68.6961 -68.6957 -68.6957 -68.6957 -68.6957 -35.6468 -35.6468 -35.6468 -35.6468 -35.6445 -35.6445 -35.6445 -35.6445 -35.3711 -35.3711 -35.3710 -35.3710 -35.3681 -35.3681 -35.3681 -35.3681 -35.3434 -35.3434 -35.3433 -35.3433 -35.3411 -35.3411 -35.3410 -35.3410 -19.0000 -19.0000 -18.9060 -18.9060 -18.8796 -18.8796 -18.8680 -18.8680 -14.8556 -14.8556 -14.7829 -14.7829 -14.7668 -14.7668 -14.6808 -14.6808 -14.6624 -14.6624 -14.6339 -14.6339 -14.5738 -14.5738 -14.5617 -14.5617 -14.5292 -14.5292 -14.4854 -14.4854 -14.4800 -14.4800 -14.4074 -14.4074 -5.2238 -5.2238 -4.7883 -4.7883 -4.2943 -4.2943 -4.2594 -4.2594 -2.7431 -2.7431 -2.6956 -2.6956 -2.4917 -2.4917 -2.2553 -2.2553 -2.2301 -2.2301 -2.0821 -2.0821 -2.0049 -2.0049 -1.8313 -1.8313 -1.8159 -1.8159 -1.7517 -1.7517 -1.6406 -1.6406 -1.5323 -1.5323 0.4102 0.4102 0.4617 0.4617 0.5147 0.5147 0.5860 0.5860 0.7850 0.7850 0.8496 0.8496 1.0474 1.0474 1.1918 1.1918 1.2222 1.2222 1.2859 1.2859 1.4309 1.4309 1.6004 1.6004 1.6835 1.6835 1.7708 1.7708 1.8645 1.8645 1.9133 1.9133 2.0362 2.0362 2.0969 2.0969 2.2586 2.2586 2.3025 2.3025 3.1566 3.1566 3.3071 3.3071 3.3409 3.3409 3.4578 3.4578 3.5323 3.5323 3.5990 3.5990 3.6173 3.6173 3.6386 3.6386 3.6581 3.6581 3.7700 3.7700 4.0807 4.0807 4.0916 4.0916 10.9541 10.9541 12.1758 12.1758 12.6054 12.6054 12.7392 12.7392 12.8017 12.8017 13.0699 13.0699 13.2221 13.2221 13.3806 13.3806 13.4251 13.4251 13.5340 13.5340 13.8003 13.8003 13.8874 13.8874 13.9060 13.9060 13.9688 13.9688 14.0162 14.0162 14.3694 14.3694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1771 0.1843 ( 14084 PWs) bands (ev): -68.6961 -68.6961 -68.6961 -68.6961 -68.6957 -68.6957 -68.6957 -68.6957 -35.6468 -35.6468 -35.6468 -35.6468 -35.6445 -35.6445 -35.6445 -35.6445 -35.3711 -35.3711 -35.3711 -35.3711 -35.3681 -35.3681 -35.3681 -35.3681 -35.3434 -35.3434 -35.3433 -35.3433 -35.3411 -35.3411 -35.3411 -35.3411 -18.9795 -18.9795 -18.9342 -18.9342 -18.8743 -18.8743 -18.8668 -18.8668 -14.8116 -14.8116 -14.7800 -14.7800 -14.7643 -14.7643 -14.6861 -14.6861 -14.6580 -14.6580 -14.6463 -14.6463 -14.6062 -14.6062 -14.5992 -14.5992 -14.5004 -14.5004 -14.4886 -14.4886 -14.4582 -14.4582 -14.4221 -14.4221 -5.0464 -5.0464 -4.6801 -4.6801 -4.5961 -4.5961 -4.3691 -4.3691 -2.6284 -2.6284 -2.5762 -2.5762 -2.4824 -2.4824 -2.3880 -2.3880 -2.1944 -2.1944 -2.0703 -2.0703 -1.9957 -1.9957 -1.9248 -1.9248 -1.7628 -1.7628 -1.7040 -1.7040 -1.6613 -1.6613 -1.5898 -1.5898 0.4307 0.4307 0.4913 0.4913 0.5811 0.5811 0.6842 0.6842 0.7994 0.7994 0.9660 0.9660 1.0370 1.0370 1.1346 1.1346 1.1649 1.1649 1.2399 1.2399 1.3465 1.3465 1.4995 1.4995 1.6917 1.6917 1.7580 1.7580 1.8556 1.8556 1.8757 1.8757 2.0875 2.0875 2.1396 2.1396 2.2261 2.2261 2.2486 2.2486 3.2211 3.2211 3.3511 3.3511 3.3744 3.3744 3.4604 3.4604 3.4835 3.4835 3.6192 3.6192 3.6324 3.6324 3.7050 3.7050 3.7356 3.7356 3.7773 3.7773 3.9598 3.9598 3.9903 3.9903 11.3109 11.3109 12.1369 12.1369 12.3518 12.3518 12.5972 12.5972 12.8803 12.8803 13.0746 13.0746 13.2049 13.2049 13.2654 13.2654 13.4845 13.4845 13.5519 13.5519 13.6839 13.6839 13.7183 13.7183 13.8693 13.8693 13.9025 13.9025 14.1564 14.1564 14.2817 14.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3543 0.0000 ( 14068 PWs) bands (ev): -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3424 -35.3424 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -18.9409 -18.9409 -18.9409 -18.9409 -18.8869 -18.8869 -18.8868 -18.8868 -14.8256 -14.8256 -14.8226 -14.8226 -14.7171 -14.7171 -14.7165 -14.7165 -14.6605 -14.6605 -14.6571 -14.6571 -14.5699 -14.5699 -14.5664 -14.5664 -14.5056 -14.5056 -14.5042 -14.5042 -14.4367 -14.4367 -14.4356 -14.4356 -5.0180 -5.0180 -5.0174 -5.0174 -4.2816 -4.2816 -4.2814 -4.2814 -2.7407 -2.7407 -2.7350 -2.7350 -2.3951 -2.3951 -2.3897 -2.3897 -2.1268 -2.1268 -2.1258 -2.1258 -1.9015 -1.9015 -1.8993 -1.8993 -1.6909 -1.6909 -1.6798 -1.6798 -1.6648 -1.6648 -1.6521 -1.6521 0.4375 0.4375 0.4400 0.4400 0.7256 0.7256 0.7294 0.7294 0.7565 0.7565 0.7581 0.7581 0.9553 0.9553 0.9555 0.9555 1.3044 1.3044 1.3068 1.3068 1.3940 1.3940 1.3957 1.3957 1.8265 1.8265 1.8371 1.8371 1.9717 1.9717 1.9824 1.9824 2.0807 2.0807 2.0827 2.0827 2.1059 2.1059 2.1062 2.1062 3.2785 3.2785 3.2845 3.2845 3.4583 3.4583 3.4589 3.4589 3.5126 3.5126 3.5186 3.5186 3.6301 3.6301 3.6313 3.6313 3.6496 3.6496 3.6522 3.6522 4.1022 4.1022 4.1022 4.1022 11.5894 11.5894 11.5911 11.5911 12.6219 12.6219 12.6250 12.6250 13.1634 13.1634 13.1811 13.1811 13.3011 13.3011 13.3030 13.3030 13.4654 13.4654 13.4709 13.4709 13.9196 13.9196 13.9229 13.9229 13.9473 13.9473 13.9528 13.9528 14.1738 14.1738 14.1855 14.1855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3543 0.1843 ( 14064 PWs) bands (ev): -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.6456 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3424 -35.3424 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -35.3423 -18.9276 -18.9276 -18.9276 -18.9276 -18.9007 -18.9007 -18.9006 -18.9006 -14.7955 -14.7955 -14.7937 -14.7937 -14.7410 -14.7410 -14.7408 -14.7408 -14.6436 -14.6436 -14.6403 -14.6403 -14.6000 -14.6000 -14.5988 -14.5988 -14.4838 -14.4838 -14.4803 -14.4803 -14.4518 -14.4518 -14.4492 -14.4492 -4.8639 -4.8639 -4.8635 -4.8635 -4.5051 -4.5051 -4.5050 -4.5050 -2.6059 -2.6059 -2.6016 -2.6016 -2.4307 -2.4307 -2.4301 -2.4301 -2.1068 -2.1068 -2.1025 -2.1025 -1.9621 -1.9621 -1.9584 -1.9584 -1.6837 -1.6837 -1.6770 -1.6770 -1.6661 -1.6661 -1.6638 -1.6638 0.5961 0.5961 0.5973 0.5973 0.7104 0.7104 0.7127 0.7127 0.7791 0.7791 0.7811 0.7811 0.9903 0.9903 0.9913 0.9913 1.1765 1.1765 1.1792 1.1792 1.2450 1.2450 1.2468 1.2468 1.8958 1.8958 1.9028 1.9028 1.9795 1.9795 1.9805 1.9805 2.0585 2.0585 2.0622 2.0622 2.1191 2.1191 2.1216 2.1216 3.3173 3.3173 3.3219 3.3219 3.4167 3.4167 3.4186 3.4186 3.5612 3.5612 3.5653 3.5653 3.6279 3.6279 3.6285 3.6285 3.7390 3.7390 3.7419 3.7419 3.9870 3.9870 3.9877 3.9877 11.8676 11.8676 11.8694 11.8694 12.4474 12.4474 12.4490 12.4490 13.0693 13.0693 13.0709 13.0709 13.2759 13.2759 13.2779 13.2779 13.5142 13.5142 13.5155 13.5155 13.6523 13.6523 13.6526 13.6526 14.0124 14.0124 14.0187 14.0187 14.1179 14.1179 14.1202 14.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 14088 PWs) bands (ev): -68.6962 -68.6962 -68.6962 -68.6962 -68.6957 -68.6957 -68.6957 -68.6957 -35.6474 -35.6474 -35.6474 -35.6474 -35.6441 -35.6441 -35.6440 -35.6440 -35.3718 -35.3718 -35.3718 -35.3718 -35.3676 -35.3676 -35.3676 -35.3676 -35.3438 -35.3438 -35.3437 -35.3437 -35.3405 -35.3405 -35.3405 -35.3405 -18.9500 -18.9500 -18.8861 -18.8861 -18.8783 -18.8783 -18.8551 -18.8551 -14.8261 -14.8261 -14.7694 -14.7694 -14.7308 -14.7308 -14.7269 -14.7269 -14.6661 -14.6661 -14.6330 -14.6330 -14.6252 -14.6252 -14.6058 -14.6058 -14.5685 -14.5685 -14.5521 -14.5521 -14.5059 -14.5059 -14.4602 -14.4602 -4.8615 -4.8615 -4.5381 -4.5381 -4.2932 -4.2932 -4.2694 -4.2694 -2.6810 -2.6810 -2.6154 -2.6154 -2.5030 -2.5030 -2.4969 -2.4969 -2.1756 -2.1756 -2.1586 -2.1586 -2.1216 -2.1216 -1.9946 -1.9946 -1.7219 -1.7219 -1.6214 -1.6214 -1.4972 -1.4972 -1.3794 -1.3794 0.4329 0.4329 0.4661 0.4661 0.4789 0.4789 0.6282 0.6282 0.8471 0.8471 0.8701 0.8701 1.0342 1.0342 1.0654 1.0654 1.2184 1.2184 1.2678 1.2678 1.3463 1.3463 1.4576 1.4576 1.5118 1.5118 1.6003 1.6003 1.7516 1.7516 1.7947 1.7947 1.8130 1.8130 1.9479 1.9479 2.2509 2.2509 2.3307 2.3307 3.1637 3.1637 3.2126 3.2126 3.4491 3.4491 3.5525 3.5525 3.6809 3.6809 3.6897 3.6897 3.7196 3.7196 3.7892 3.7892 3.8497 3.8497 3.8567 3.8567 3.8865 3.8865 3.9636 3.9636 11.7587 11.7587 12.3606 12.3606 12.4510 12.4510 12.7045 12.7045 12.8703 12.8703 12.8928 12.8928 13.2378 13.2378 13.2822 13.2822 13.5052 13.5052 13.5619 13.5619 13.6291 13.6291 13.6599 13.6599 13.8211 13.8211 13.8288 13.8288 13.9416 13.9417 13.9654 13.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1843 ( 14105 PWs) bands (ev): -68.6962 -68.6962 -68.6962 -68.6962 -68.6957 -68.6957 -68.6957 -68.6957 -35.6474 -35.6474 -35.6474 -35.6474 -35.6441 -35.6441 -35.6440 -35.6440 -35.3718 -35.3718 -35.3718 -35.3718 -35.3676 -35.3676 -35.3676 -35.3676 -35.3438 -35.3438 -35.3438 -35.3438 -35.3405 -35.3405 -35.3405 -35.3405 -18.9367 -18.9367 -18.9076 -18.9076 -18.8672 -18.8672 -18.8584 -18.8584 -14.7919 -14.7919 -14.7611 -14.7611 -14.7413 -14.7413 -14.7385 -14.7385 -14.6593 -14.6593 -14.6537 -14.6537 -14.6497 -14.6497 -14.6375 -14.6375 -14.5391 -14.5391 -14.5305 -14.5305 -14.4978 -14.4978 -14.4696 -14.4696 -4.7586 -4.7586 -4.5594 -4.5594 -4.3883 -4.3883 -4.3241 -4.3241 -2.6368 -2.6368 -2.5776 -2.5776 -2.5450 -2.5450 -2.5083 -2.5083 -2.1347 -2.1347 -2.1189 -2.1189 -2.0542 -2.0542 -2.0407 -2.0407 -1.6634 -1.6634 -1.5955 -1.5955 -1.5388 -1.5388 -1.4490 -1.4490 0.4853 0.4853 0.4917 0.4917 0.4953 0.4953 0.5928 0.5928 0.8694 0.8694 0.9160 0.9160 0.9352 0.9352 0.9581 0.9581 1.2637 1.2637 1.3354 1.3354 1.3532 1.3532 1.4764 1.4764 1.5039 1.5039 1.5737 1.5737 1.6636 1.6636 1.7107 1.7107 1.8657 1.8657 1.9258 1.9258 2.2151 2.2151 2.2541 2.2541 3.2747 3.2747 3.3270 3.3270 3.5745 3.5745 3.5835 3.5835 3.6182 3.6182 3.6696 3.6696 3.7121 3.7121 3.7520 3.7520 3.8192 3.8192 3.8544 3.8544 3.8921 3.8921 3.9320 3.9320 11.9945 11.9945 12.4732 12.4732 12.5270 12.5270 12.5790 12.5790 12.7130 12.7130 12.8000 12.8000 13.1888 13.1888 13.3107 13.3107 13.5219 13.5219 13.5487 13.5487 13.5948 13.5948 13.6662 13.6663 13.6944 13.6944 13.7702 13.7702 14.0153 14.0153 14.0851 14.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1771-0.0000 ( 14107 PWs) bands (ev): -68.6961 -68.6961 -68.6961 -68.6961 -68.6957 -68.6957 -68.6957 -68.6957 -35.6469 -35.6469 -35.6469 -35.6469 -35.6445 -35.6445 -35.6445 -35.6445 -35.3711 -35.3711 -35.3711 -35.3711 -35.3681 -35.3681 -35.3681 -35.3681 -35.3434 -35.3434 -35.3434 -35.3434 -35.3411 -35.3411 -35.3411 -35.3411 -18.9363 -18.9363 -18.8851 -18.8851 -18.8790 -18.8790 -18.8686 -18.8686 -14.8234 -14.8234 -14.7580 -14.7580 -14.7425 -14.7425 -14.7051 -14.7051 -14.6980 -14.6980 -14.6944 -14.6944 -14.6130 -14.6130 -14.6060 -14.6060 -14.5606 -14.5606 -14.5461 -14.5461 -14.4761 -14.4761 -14.4470 -14.4470 -4.8122 -4.8122 -4.5689 -4.5689 -4.3269 -4.3269 -4.2912 -4.2912 -2.6408 -2.6408 -2.6305 -2.6305 -2.4689 -2.4689 -2.4131 -2.4131 -2.1890 -2.1890 -2.1617 -2.1617 -2.1097 -2.1097 -2.0456 -2.0456 -1.6419 -1.6419 -1.5627 -1.5627 -1.4942 -1.4942 -1.4103 -1.4103 0.3544 0.3544 0.4576 0.4576 0.5095 0.5095 0.5358 0.5358 0.6190 0.6190 0.8250 0.8250 0.8477 0.8477 1.0934 1.0934 1.1458 1.1458 1.1638 1.1638 1.3312 1.3312 1.3445 1.3445 1.6197 1.6197 1.7105 1.7105 1.8945 1.8945 1.9751 1.9751 1.9863 1.9863 2.0886 2.0886 2.1759 2.1759 2.2277 2.2277 3.2373 3.2373 3.2709 3.2709 3.4608 3.4608 3.5398 3.5398 3.6636 3.6636 3.6888 3.6888 3.7023 3.7023 3.7909 3.7909 3.8387 3.8387 3.8592 3.8592 3.8889 3.8889 3.9104 3.9104 11.8775 11.8775 12.2149 12.2149 12.3639 12.3639 12.8206 12.8206 12.9645 12.9645 13.0739 13.0739 13.2926 13.2926 13.3641 13.3641 13.3944 13.3944 13.4622 13.4622 13.6647 13.6647 13.6914 13.6914 13.8055 13.8055 13.9278 13.9278 14.0044 14.0044 14.1353 14.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1771 0.1843 ( 14075 PWs) bands (ev): -68.6961 -68.6961 -68.6961 -68.6961 -68.6957 -68.6957 -68.6957 -68.6957 -35.6469 -35.6469 -35.6469 -35.6469 -35.6445 -35.6445 -35.6445 -35.6445 -35.3711 -35.3711 -35.3711 -35.3711 -35.3681 -35.3681 -35.3681 -35.3681 -35.3434 -35.3434 -35.3434 -35.3434 -35.3411 -35.3411 -35.3411 -35.3411 -18.9252 -18.9252 -18.9014 -18.9014 -18.8732 -18.8732 -18.8694 -18.8694 -14.8087 -14.8087 -14.7831 -14.7831 -14.7395 -14.7395 -14.7188 -14.7188 -14.6899 -14.6899 -14.6812 -14.6812 -14.6266 -14.6266 -14.6134 -14.6134 -14.5303 -14.5303 -14.5239 -14.5239 -14.4885 -14.4885 -14.4660 -14.4660 -4.7185 -4.7185 -4.5495 -4.5495 -4.4368 -4.4368 -4.3642 -4.3642 -2.6050 -2.6050 -2.5790 -2.5790 -2.4939 -2.4939 -2.4357 -2.4357 -2.2037 -2.2037 -2.1078 -2.1078 -2.0459 -2.0459 -2.0326 -2.0326 -1.6070 -1.6070 -1.5585 -1.5585 -1.5187 -1.5187 -1.4578 -1.4578 0.3666 0.3666 0.4500 0.4500 0.5161 0.5161 0.5768 0.5768 0.6135 0.6135 0.7399 0.7399 0.8807 0.8807 1.0314 1.0314 1.1520 1.1520 1.2091 1.2091 1.2873 1.2873 1.3370 1.3370 1.6303 1.6303 1.6789 1.6789 1.8668 1.8668 1.8939 1.8939 2.0531 2.0531 2.1019 2.1019 2.1389 2.1389 2.1727 2.1727 3.3169 3.3169 3.3564 3.3564 3.5603 3.5603 3.5886 3.5886 3.6193 3.6193 3.6638 3.6638 3.7110 3.7110 3.7671 3.7671 3.8006 3.8006 3.8308 3.8308 3.8924 3.8924 3.9059 3.9059 12.0956 12.0956 12.3535 12.3535 12.4342 12.4342 12.7189 12.7189 12.8213 12.8213 12.8867 12.8867 13.2893 13.2893 13.3531 13.3531 13.4217 13.4217 13.5065 13.5065 13.6050 13.6050 13.6292 13.6292 13.7939 13.7939 13.9398 13.9398 14.0406 14.0406 14.1244 14.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3543-0.0000 ( 14070 PWs) bands (ev): -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -35.6457 -35.6457 -35.6457 -35.6457 -35.6457 -35.6457 -35.6456 -35.6456 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -18.9034 -18.9034 -18.9034 -18.9034 -18.8810 -18.8810 -18.8809 -18.8809 -14.7895 -14.7895 -14.7840 -14.7840 -14.7485 -14.7485 -14.7454 -14.7454 -14.6947 -14.6947 -14.6928 -14.6928 -14.6189 -14.6189 -14.6144 -14.6144 -14.5478 -14.5478 -14.5465 -14.5465 -14.4443 -14.4443 -14.4433 -14.4433 -4.6869 -4.6869 -4.6862 -4.6862 -4.3305 -4.3305 -4.3303 -4.3303 -2.6231 -2.6231 -2.6181 -2.6181 -2.3939 -2.3939 -2.3904 -2.3904 -2.1681 -2.1681 -2.1676 -2.1676 -2.0965 -2.0965 -2.0955 -2.0955 -1.5345 -1.5345 -1.5288 -1.5288 -1.4775 -1.4775 -1.4718 -1.4718 0.3975 0.3975 0.4030 0.4030 0.4288 0.4288 0.4313 0.4313 0.6025 0.6025 0.6083 0.6083 0.8272 0.8272 0.8291 0.8291 1.1516 1.1516 1.1550 1.1550 1.3429 1.3429 1.3430 1.3430 1.8294 1.8294 1.8320 1.8320 1.9830 1.9830 1.9870 1.9870 2.1290 2.1290 2.1314 2.1314 2.1463 2.1463 2.1501 2.1501 3.3072 3.3072 3.3093 3.3093 3.4988 3.4988 3.5008 3.5008 3.6510 3.6510 3.6522 3.6522 3.7839 3.7839 3.7879 3.7879 3.8122 3.8122 3.8145 3.8145 3.8783 3.8783 3.8783 3.8783 12.0127 12.0127 12.0148 12.0148 12.5963 12.5963 12.6005 12.6005 13.1792 13.1792 13.1882 13.1882 13.3064 13.3064 13.3067 13.3067 13.5228 13.5228 13.5407 13.5407 13.7159 13.7159 13.7220 13.7220 13.9011 13.9011 13.9157 13.9157 14.0403 14.0403 14.0533 14.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3543 0.1843 ( 14070 PWs) bands (ev): -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -68.6959 -35.6457 -35.6457 -35.6457 -35.6457 -35.6457 -35.6457 -35.6456 -35.6456 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3695 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -35.3424 -18.8978 -18.8978 -18.8978 -18.8978 -18.8866 -18.8866 -18.8865 -18.8865 -14.7928 -14.7928 -14.7901 -14.7901 -14.7726 -14.7726 -14.7713 -14.7713 -14.6610 -14.6610 -14.6588 -14.6588 -14.6189 -14.6189 -14.6187 -14.6187 -14.5245 -14.5245 -14.5228 -14.5228 -14.4700 -14.4700 -14.4682 -14.4682 -4.6142 -4.6142 -4.6138 -4.6138 -4.4391 -4.4391 -4.4390 -4.4390 -2.5727 -2.5727 -2.5703 -2.5703 -2.4101 -2.4101 -2.4091 -2.4091 -2.1881 -2.1881 -2.1849 -2.1849 -2.0280 -2.0280 -2.0265 -2.0265 -1.5234 -1.5234 -1.5196 -1.5196 -1.4955 -1.4955 -1.4930 -1.4930 0.3744 0.3744 0.3753 0.3753 0.4048 0.4048 0.4058 0.4058 0.6743 0.6743 0.6762 0.6762 0.7998 0.7998 0.8012 0.8012 1.1516 1.1516 1.1532 1.1532 1.2582 1.2582 1.2590 1.2590 1.8846 1.8846 1.8869 1.8869 1.9773 1.9773 1.9784 1.9784 2.0889 2.0889 2.0891 2.0891 2.1274 2.1274 2.1288 2.1288 3.3865 3.3865 3.3883 3.3883 3.5553 3.5553 3.5561 3.5561 3.6237 3.6237 3.6253 3.6253 3.7540 3.7540 3.7545 3.7545 3.8186 3.8186 3.8199 3.8199 3.8691 3.8691 3.8702 3.8702 12.2054 12.2054 12.2070 12.2070 12.5683 12.5683 12.5702 12.5702 13.0498 13.0498 13.0532 13.0532 13.2037 13.2037 13.2060 13.2060 13.5989 13.5989 13.6088 13.6088 13.6700 13.6700 13.6729 13.6729 13.9290 13.9290 13.9359 13.9359 14.0691 14.0691 14.0748 14.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2017 ev ! total energy = -1110.15732588 Ry Harris-Foulkes estimate = -1110.15732588 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -667.71075063 Ry hartree contribution = 398.79961341 Ry xc contribution = -213.34672161 Ry ewald contribution = -627.89946705 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file MgSO4.save init_run : 15.04s CPU 8.27s WALL ( 1 calls) electrons : 532.65s CPU 398.23s WALL ( 1 calls) Called by init_run: wfcinit : 13.36s CPU 7.18s WALL ( 1 calls) potinit : 0.19s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 435.19s CPU 345.98s WALL ( 16 calls) sum_band : 89.00s CPU 47.10s WALL ( 16 calls) v_of_rho : 0.37s CPU 0.20s WALL ( 17 calls) v_h : 0.03s CPU 0.02s WALL ( 17 calls) v_xc : 0.34s CPU 0.18s WALL ( 17 calls) newd : 7.79s CPU 4.79s WALL ( 17 calls) mix_rho : 0.38s CPU 0.19s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.88s CPU 1.04s WALL ( 594 calls) cegterg : 416.44s CPU 336.00s WALL ( 288 calls) Called by sum_band: sum_band:bec : 8.02s CPU 4.04s WALL ( 288 calls) addusdens : 4.84s CPU 3.31s WALL ( 16 calls) Called by *egterg: h_psi : 240.47s CPU 165.75s WALL ( 1223 calls) s_psi : 31.01s CPU 25.25s WALL ( 1223 calls) g_psi : 0.49s CPU 0.48s WALL ( 917 calls) cdiaghg : 88.55s CPU 89.39s WALL ( 1205 calls) cegterg:over : 21.25s CPU 21.20s WALL ( 917 calls) cegterg:upda : 17.57s CPU 17.50s WALL ( 917 calls) cegterg:last : 6.83s CPU 6.85s WALL ( 288 calls) cdiaghg:chol : 5.82s CPU 6.02s WALL ( 1205 calls) cdiaghg:inve : 4.48s CPU 4.44s WALL ( 1205 calls) cdiaghg:para : 8.39s CPU 8.40s WALL ( 2410 calls) Called by h_psi: h_psi:vloc : 172.51s CPU 115.75s WALL ( 1223 calls) h_psi:vnl : 65.74s CPU 48.38s WALL ( 1223 calls) add_vuspsi : 31.63s CPU 23.50s WALL ( 1223 calls) General routines calbec : 56.02s CPU 36.05s WALL ( 1511 calls) fft : 1.04s CPU 0.53s WALL ( 511 calls) ffts : 0.18s CPU 0.09s WALL ( 132 calls) fftw : 203.79s CPU 129.40s WALL ( 707792 calls) interpolate : 0.38s CPU 0.21s WALL ( 132 calls) Parallel routines fft_scatter : 86.92s CPU 59.55s WALL ( 708435 calls) PWSCF : 9m16.46s CPU 7m13.91s WALL This run was terminated on: 1:28:37 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=