Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:18 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 118 118 31 6651 6651 927 Max 119 119 32 6658 6658 933 Sum 4267 4267 1147 239577 239577 33531 bravais-lattice index = 14 lattice parameter (alat) = 14.6947 a.u. unit-cell volume = 2478.7620 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.694698 celldm(2)= 0.777626 celldm(3)= 1.004604 celldm(4)= 0.007732 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.777626 0.000000 ) a(3) = ( 0.000000 0.007767 1.004574 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.285965 -0.009943 ) b(3) = ( 0.000000 0.000000 0.995447 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Mn 15.00 54.93800 Mn( 1.00) Rb 9.00 85.46780 Rb( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0038837 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5022869 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) 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 ) ( 0.0038837 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5022869 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3318157), wk = 0.0555556 k( 3) = ( 0.0000000 0.3214912 -0.0024858), wk = 0.0555556 k( 4) = ( 0.0000000 0.3214912 0.3293299), wk = 0.0555556 k( 5) = ( 0.0000000 0.3214912 -0.3343014), wk = 0.0555556 k( 6) = ( 0.0000000 -0.6429824 0.0049715), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6429824 0.3367872), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3318157), wk = 0.1111111 k( 10) = ( 0.3333333 0.3214912 -0.0024858), wk = 0.1111111 k( 11) = ( 0.3333333 0.3214912 0.3293299), wk = 0.1111111 k( 12) = ( 0.3333333 0.3214912 -0.3343014), wk = 0.1111111 k( 13) = ( 0.3333333 -0.6429824 0.0049715), wk = 0.0555556 k( 14) = ( 0.3333333 -0.6429824 0.3367872), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 239577 G-vectors FFT dimensions: ( 90, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.47 Mb ( 1696, 250) NL pseudopotentials 6.42 Mb ( 848, 496) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.05 Mb ( 6654) G-vector shells 0.05 Mb ( 6543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.88 Mb ( 1696, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 3.78 Mb ( 496, 2, 250) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 207.90653, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 69.1 secs total energy = -1833.77402685 Ry Harris-Foulkes estimate = -1838.29745091 Ry estimated scf accuracy < 5.73530819 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.1 total cpu time spent up to now is 124.9 secs total energy = -1823.01676985 Ry Harris-Foulkes estimate = -1846.75221124 Ry estimated scf accuracy < 111.64206684 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.9 total cpu time spent up to now is 177.2 secs total energy = -1835.94336254 Ry Harris-Foulkes estimate = -1837.99580764 Ry estimated scf accuracy < 10.30531178 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 214.2 secs total energy = -1836.82557120 Ry Harris-Foulkes estimate = -1840.46449831 Ry estimated scf accuracy < 43.01203276 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 250.6 secs total energy = -1837.02326041 Ry Harris-Foulkes estimate = -1837.30297548 Ry estimated scf accuracy < 8.17708248 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 285.7 secs total energy = -1837.04163875 Ry Harris-Foulkes estimate = -1837.24306528 Ry estimated scf accuracy < 6.16686960 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 320.1 secs total energy = -1837.02258471 Ry Harris-Foulkes estimate = -1837.13368464 Ry estimated scf accuracy < 1.82496315 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 354.5 secs total energy = -1836.98019960 Ry Harris-Foulkes estimate = -1837.08280843 Ry estimated scf accuracy < 3.28442454 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 1.2 total cpu time spent up to now is 389.4 secs total energy = -1837.01251387 Ry Harris-Foulkes estimate = -1837.03721717 Ry estimated scf accuracy < 2.30029598 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 423.9 secs total energy = -1836.99062354 Ry Harris-Foulkes estimate = -1837.01681840 Ry estimated scf accuracy < 1.22396976 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 1.3 total cpu time spent up to now is 458.7 secs total energy = -1836.94125993 Ry Harris-Foulkes estimate = -1837.00034827 Ry estimated scf accuracy < 2.35878552 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 493.2 secs total energy = -1836.99938490 Ry Harris-Foulkes estimate = -1837.00086078 Ry estimated scf accuracy < 3.66505412 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 527.7 secs total energy = -1836.96139756 Ry Harris-Foulkes estimate = -1837.00049829 Ry estimated scf accuracy < 3.64877813 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 1.5 total cpu time spent up to now is 563.1 secs total energy = -1836.97993676 Ry Harris-Foulkes estimate = -1836.98410012 Ry estimated scf accuracy < 0.34265823 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 3.0 total cpu time spent up to now is 602.0 secs total energy = -1836.98048301 Ry Harris-Foulkes estimate = -1836.98169884 Ry estimated scf accuracy < 0.04132259 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 6.1 total cpu time spent up to now is 646.2 secs total energy = -1836.98082491 Ry Harris-Foulkes estimate = -1836.98157485 Ry estimated scf accuracy < 0.02240358 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.08E-05, avg # of iterations = 2.9 total cpu time spent up to now is 684.2 secs total energy = -1836.98108967 Ry Harris-Foulkes estimate = -1836.98119739 Ry estimated scf accuracy < 0.00163837 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-07, avg # of iterations = 7.0 total cpu time spent up to now is 730.4 secs total energy = -1836.98110007 Ry Harris-Foulkes estimate = -1836.98121662 Ry estimated scf accuracy < 0.00317910 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 764.8 secs total energy = -1836.98111672 Ry Harris-Foulkes estimate = -1836.98117663 Ry estimated scf accuracy < 0.00100428 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 1.0 total cpu time spent up to now is 799.5 secs total energy = -1836.98110294 Ry Harris-Foulkes estimate = -1836.98118573 Ry estimated scf accuracy < 0.00063957 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 834.0 secs total energy = -1836.98112251 Ry Harris-Foulkes estimate = -1836.98118269 Ry estimated scf accuracy < 0.00035345 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 868.5 secs total energy = -1836.98114862 Ry Harris-Foulkes estimate = -1836.98115163 Ry estimated scf accuracy < 0.00002453 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.9 total cpu time spent up to now is 905.4 secs total energy = -1836.98114955 Ry Harris-Foulkes estimate = -1836.98115098 Ry estimated scf accuracy < 0.00001053 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 942.2 secs total energy = -1836.98114933 Ry Harris-Foulkes estimate = -1836.98115108 Ry estimated scf accuracy < 0.00002497 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 1.0 total cpu time spent up to now is 976.7 secs total energy = -1836.98114748 Ry Harris-Foulkes estimate = -1836.98115301 Ry estimated scf accuracy < 0.00059080 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1011.3 secs total energy = -1836.98115031 Ry Harris-Foulkes estimate = -1836.98115050 Ry estimated scf accuracy < 0.00001019 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1046.0 secs total energy = -1836.98115034 Ry Harris-Foulkes estimate = -1836.98115043 Ry estimated scf accuracy < 0.00000051 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1080.6 secs total energy = -1836.98115026 Ry Harris-Foulkes estimate = -1836.98115052 Ry estimated scf accuracy < 0.00000572 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1115.1 secs total energy = -1836.98115036 Ry Harris-Foulkes estimate = -1836.98115044 Ry estimated scf accuracy < 0.00000496 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1149.6 secs total energy = -1836.98115040 Ry Harris-Foulkes estimate = -1836.98115040 Ry estimated scf accuracy < 0.00000005 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1185.1 secs total energy = -1836.98115040 Ry Harris-Foulkes estimate = -1836.98115040 Ry estimated scf accuracy < 0.00000014 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1219.7 secs total energy = -1836.98115040 Ry Harris-Foulkes estimate = -1836.98115040 Ry estimated scf accuracy < 0.00000004 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1254.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29933 PWs) bands (ev): -74.0916 -74.0916 -74.0898 -74.0898 -74.0428 -74.0428 -74.0408 -74.0408 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6870 -42.6870 -42.5126 -42.5126 -42.5123 -42.5123 -42.4899 -42.4899 -42.4894 -42.4894 -20.2617 -20.2617 -20.1893 -20.1893 -20.1812 -20.1812 -20.1443 -20.1443 -18.4598 -18.4598 -18.3104 -18.3104 -18.2643 -18.2643 -18.0704 -18.0704 -18.0649 -18.0649 -18.0446 -18.0446 -18.0410 -18.0410 -18.0396 -18.0396 -17.8857 -17.8857 -17.8686 -17.8686 -17.6698 -17.6698 -17.6521 -17.6521 -17.6265 -17.6265 -17.6139 -17.6139 -17.4011 -17.4011 -17.4004 -17.4004 -5.1011 -5.1011 -5.0070 -5.0070 -4.9755 -4.9755 -4.8192 -4.8192 -4.3724 -4.3724 -4.2497 -4.2497 -4.2284 -4.2284 -4.1019 -4.1019 -3.9862 -3.9862 -3.9425 -3.9425 -3.9252 -3.9252 -3.8977 -3.8977 -1.9185 -1.9185 -1.6334 -1.6334 -1.5872 -1.5872 -1.2670 -1.2670 -1.1100 -1.1100 -0.8899 -0.8899 -0.8306 -0.8306 -0.6887 -0.6887 -0.6761 -0.6761 -0.6267 -0.6267 -0.5877 -0.5877 -0.5668 -0.5668 -0.5590 -0.5590 -0.5176 -0.5176 -0.4581 -0.4581 -0.3575 -0.3575 -0.3390 -0.3390 0.0641 0.0641 0.2890 0.2890 0.4065 0.4065 0.4517 0.4517 0.4669 0.4669 0.4792 0.4792 0.5745 0.5745 0.7306 0.7306 0.7705 0.7705 0.8037 0.8037 0.8307 0.8307 0.8927 0.8927 0.9099 0.9099 1.0286 1.0286 1.0507 1.0507 1.0756 1.0756 1.1686 1.1686 1.1949 1.1949 1.2132 1.2132 1.3183 1.3183 1.3399 1.3399 1.4542 1.4542 1.4709 1.4709 1.4811 1.4811 1.5655 1.5655 1.6272 1.6272 1.6361 1.6361 1.6535 1.6535 1.6710 1.6710 1.7317 1.7317 1.7789 1.7789 4.6907 4.6907 5.1631 5.1631 5.2286 5.2286 5.2554 5.2554 5.2814 5.2814 5.2929 5.2929 5.3291 5.3291 5.3677 5.3677 5.3898 5.3898 5.4360 5.4360 5.4563 5.4563 5.6273 5.6273 5.7783 5.7783 6.0961 6.0961 6.1302 6.1302 6.6746 6.6746 7.6006 7.6006 7.7076 7.7076 7.7527 7.7527 7.7950 7.7950 9.5280 9.5280 11.5994 11.5994 12.0486 12.0486 12.1173 12.1173 12.3270 12.3270 12.4651 12.4651 12.4708 12.4708 12.9121 12.9121 13.0363 13.1962 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9972 0.9972 0.9545 0.9545 0.8054 0.8054 0.1221 0.1221 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3318 ( 29981 PWs) bands (ev): -74.0919 -74.0919 -74.0909 -74.0909 -74.0430 -74.0430 -74.0420 -74.0420 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5125 -42.5125 -42.5123 -42.5123 -42.4899 -42.4899 -42.4896 -42.4896 -20.2439 -20.2439 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1.0090 1.0310 1.0310 1.1838 1.1838 1.2536 1.2536 1.2671 1.2671 1.3239 1.3239 1.3300 1.3300 1.3772 1.3772 1.4584 1.4584 1.4680 1.4680 1.4817 1.4817 1.5279 1.5279 1.5349 1.5349 1.5876 1.5876 1.6386 1.6386 1.6674 1.6674 1.7228 1.7228 1.7581 1.7581 4.8462 4.8462 5.1223 5.1223 5.2293 5.2293 5.2692 5.2692 5.3161 5.3161 5.3497 5.3497 5.3588 5.3588 5.3834 5.3834 5.4107 5.4107 5.4300 5.4300 5.4630 5.4630 5.5395 5.5395 5.8852 5.8852 6.0712 6.0712 6.4124 6.4124 6.7815 6.7815 7.3521 7.3521 7.4865 7.4865 7.7207 7.7207 7.7388 7.7388 9.9811 9.9811 11.0340 11.0340 12.1359 12.1359 12.1576 12.1576 12.3471 12.3471 12.6288 12.6288 12.7319 12.7319 12.7780 12.7780 13.0954 13.0955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9875 0.9875 0.9758 0.9758 0.8692 0.8692 0.4718 0.4718 0.1775 0.1775 0.0187 0.0187 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3215-0.0025 ( 29941 PWs) bands (ev): -74.0915 -74.0915 -74.0903 -74.0903 -74.0426 -74.0426 -74.0411 -74.0411 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6870 -42.6870 -42.5126 -42.5126 -42.5123 -42.5123 -42.4899 -42.4899 -42.4894 -42.4894 -20.2572 -20.2572 -20.1891 -20.1891 -20.1807 -20.1807 -20.1440 -20.1440 -18.4728 -18.4728 -18.3011 -18.3011 -18.2594 -18.2594 -18.0678 -18.0678 -18.0654 -18.0654 -18.0462 -18.0462 -18.0421 -18.0421 -18.0376 -18.0376 -17.8616 -17.8616 -17.8450 -17.8450 -17.6499 -17.6499 -17.6458 -17.6458 -17.6367 -17.6367 -17.6271 -17.6271 -17.4406 -17.4406 -17.4302 -17.4302 -5.1119 -5.1119 -4.9970 -4.9970 -4.9648 -4.9648 -4.8189 -4.8189 -4.3907 -4.3907 -4.2324 -4.2324 -4.2096 -4.2096 -4.1169 -4.1169 -3.9856 -3.9856 -3.9348 -3.9348 -3.9200 -3.9200 -3.9016 -3.9016 -1.9237 -1.9237 -1.6358 -1.6358 -1.5782 -1.5782 -1.2604 -1.2604 -0.9582 -0.9582 -0.8437 -0.8437 -0.7092 -0.7092 -0.6914 -0.6914 -0.6632 -0.6632 -0.5845 -0.5845 -0.5641 -0.5641 -0.5457 -0.5457 -0.5081 -0.5081 -0.4731 -0.4731 -0.4519 -0.4519 -0.4393 -0.4393 -0.4265 -0.4265 0.0154 0.0154 0.2112 0.2112 0.3479 0.3479 0.4395 0.4395 0.4908 0.4908 0.5651 0.5651 0.5770 0.5770 0.6569 0.6569 0.8190 0.8190 0.8428 0.8428 0.8738 0.8738 0.9038 0.9038 0.9265 0.9265 0.9990 0.9990 1.0797 1.0797 1.1016 1.1016 1.1301 1.1301 1.1443 1.1443 1.1894 1.1894 1.2050 1.2050 1.2277 1.2277 1.2544 1.2544 1.4913 1.4913 1.5158 1.5158 1.5822 1.5822 1.6096 1.6096 1.6339 1.6339 1.6529 1.6529 1.6633 1.6633 1.6864 1.6864 1.7184 1.7184 4.6884 4.6884 5.1640 5.1640 5.2275 5.2275 5.2708 5.2708 5.2885 5.2885 5.3027 5.3027 5.3430 5.3430 5.3670 5.3670 5.4068 5.4068 5.4386 5.4386 5.4768 5.4768 5.6312 5.6312 5.7679 5.7679 6.0847 6.0847 6.1271 6.1271 6.6711 6.6711 7.6065 7.6065 7.7291 7.7291 7.8229 7.8229 7.8313 7.8313 9.9893 9.9893 11.6390 11.6390 11.9918 11.9918 12.1527 12.1527 12.2198 12.2198 12.6955 12.6955 12.7008 12.7008 12.7872 12.7872 12.8560 12.8560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9923 0.9923 0.9566 0.9566 0.5423 0.5423 0.1030 0.1030 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3215 0.3293 ( 29958 PWs) bands (ev): -74.0915 -74.0915 -74.0906 -74.0906 -74.0426 -74.0426 -74.0417 -74.0417 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5125 -42.5125 -42.5123 -42.5123 -42.4898 -42.4898 -42.4896 -42.4896 -20.2407 -20.2407 -20.2063 -20.2063 -20.1716 -20.1716 -20.1532 -20.1532 -18.4292 -18.4292 -18.3402 -18.3402 -18.2288 -18.2288 -18.1233 -18.1233 -18.0625 -18.0625 -18.0617 -18.0617 -18.0368 -18.0368 -18.0281 -18.0281 -17.8481 -17.8481 -17.8435 -17.8435 -17.6674 -17.6674 -17.6498 -17.6498 -17.6216 -17.6216 -17.6179 -17.6179 -17.4460 -17.4460 -17.4255 -17.4255 -5.0755 -5.0755 -5.0182 -5.0182 -4.9253 -4.9253 -4.8509 -4.8509 -4.3266 -4.3266 -4.2428 -4.2428 -4.1586 -4.1586 -4.1079 -4.1079 -4.0431 -4.0431 -4.0191 -4.0191 -3.9294 -3.9294 -3.9158 -3.9158 -1.7804 -1.7804 -1.6152 -1.6152 -1.4311 -1.4311 -1.2040 -1.2040 -1.0362 -1.0362 -0.8434 -0.8434 -0.8275 -0.8275 -0.7601 -0.7601 -0.6533 -0.6533 -0.6472 -0.6472 -0.5977 -0.5977 -0.5595 -0.5595 -0.5044 -0.5044 -0.4856 -0.4856 -0.3408 -0.3408 -0.3110 -0.3110 -0.2968 -0.2968 -0.0610 -0.0610 0.0386 0.0386 0.0513 0.0513 0.3155 0.3155 0.4105 0.4105 0.5554 0.5554 0.6602 0.6602 0.7045 0.7045 0.7504 0.7504 0.7851 0.7851 0.8929 0.8929 0.9037 0.9037 0.9259 0.9259 1.0127 1.0127 1.0444 1.0444 1.1064 1.1064 1.1285 1.1285 1.1783 1.1783 1.2449 1.2449 1.3419 1.3419 1.3588 1.3588 1.3731 1.3731 1.4724 1.4724 1.4849 1.4849 1.5046 1.5046 1.5712 1.5712 1.5830 1.5830 1.6143 1.6143 1.6569 1.6569 1.6978 1.6978 1.7310 1.7310 4.8481 4.8481 5.1222 5.1222 5.2371 5.2371 5.2892 5.2892 5.3381 5.3381 5.3520 5.3520 5.3702 5.3702 5.3969 5.3969 5.4076 5.4076 5.4502 5.4502 5.4607 5.4607 5.5420 5.5420 5.8767 5.8767 6.0680 6.0680 6.4073 6.4073 6.7895 6.7895 7.3679 7.3679 7.5127 7.5127 7.7750 7.7750 7.7782 7.7782 10.3800 10.3800 11.2849 11.2849 12.0254 12.0254 12.1155 12.1155 12.4266 12.4266 12.6092 12.6092 12.8695 12.8695 12.9277 12.9277 13.0470 13.0470 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9946 0.9946 0.9852 0.9852 0.9457 0.9457 0.7114 0.7114 0.5271 0.5271 0.0466 0.0466 0.0220 0.0220 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3215-0.3343 ( 29916 PWs) bands (ev): -74.0908 -74.0908 -74.0900 -74.0900 -74.0420 -74.0420 -74.0410 -74.0410 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6870 -42.6870 -42.5125 -42.5125 -42.5123 -42.5123 -42.4898 -42.4898 -42.4896 -42.4896 -20.2403 -20.2403 -20.2066 -20.2066 -20.1716 -20.1716 -20.1533 -20.1533 -18.4315 -18.4315 -18.3378 -18.3378 -18.2276 -18.2276 -18.1235 -18.1235 -18.0619 -18.0619 -18.0610 -18.0610 -18.0388 -18.0388 -18.0286 -18.0286 -17.8540 -17.8540 -17.8378 -17.8378 -17.6694 -17.6694 -17.6459 -17.6459 -17.6265 -17.6265 -17.6147 -17.6147 -17.4408 -17.4408 -17.4306 -17.4306 -5.0762 -5.0762 -5.0171 -5.0171 -4.9253 -4.9253 -4.8513 -4.8513 -4.3277 -4.3277 -4.2406 -4.2406 -4.1591 -4.1591 -4.1098 -4.1098 -4.0430 -4.0430 -4.0180 -4.0180 -3.9292 -3.9292 -3.9162 -3.9162 -1.7808 -1.7808 -1.6150 -1.6150 -1.4400 -1.4400 -1.1987 -1.1987 -0.9454 -0.9454 -0.9242 -0.9242 -0.8454 -0.8454 -0.7570 -0.7570 -0.6864 -0.6864 -0.6519 -0.6519 -0.5700 -0.5700 -0.5440 -0.5440 -0.5112 -0.5112 -0.4430 -0.4430 -0.3583 -0.3583 -0.3264 -0.3264 -0.2819 -0.2819 -0.0632 -0.0632 0.0400 0.0400 0.0519 0.0519 0.3226 0.3226 0.3440 0.3440 0.6292 0.6292 0.6434 0.6434 0.7201 0.7201 0.7379 0.7379 0.7687 0.7687 0.8745 0.8745 0.8919 0.8919 0.9618 0.9618 1.0235 1.0235 1.0425 1.0425 1.1115 1.1115 1.1248 1.1248 1.1523 1.1523 1.2725 1.2725 1.3029 1.3029 1.3736 1.3736 1.3939 1.3939 1.4374 1.4374 1.5214 1.5214 1.5314 1.5314 1.5400 1.5400 1.5826 1.5826 1.6254 1.6254 1.6407 1.6407 1.6882 1.6882 1.7414 1.7414 4.8492 4.8492 5.1267 5.1267 5.2375 5.2375 5.2923 5.2923 5.3395 5.3395 5.3569 5.3569 5.3732 5.3732 5.3974 5.3974 5.4091 5.4091 5.4540 5.4540 5.4646 5.4646 5.5445 5.5445 5.8749 5.8749 6.0702 6.0702 6.4089 6.4089 6.7904 6.7904 7.3614 7.3614 7.5318 7.5318 7.7666 7.7666 7.7834 7.7834 10.4010 10.4010 11.2601 11.2601 12.0223 12.0223 12.1225 12.1225 12.4129 12.4129 12.5896 12.5896 12.8429 12.8429 12.9391 12.9391 13.0853 13.0853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9941 0.9941 0.9789 0.9789 0.9336 0.9336 0.7032 0.7032 0.5000 0.5000 0.0356 0.0356 0.0166 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6430 0.0050 ( 29892 PWs) bands (ev): -74.0907 -74.0907 -74.0895 -74.0895 -74.0417 -74.0417 -74.0406 -74.0406 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5126 -42.5126 -42.5122 -42.5122 -42.4898 -42.4898 -42.4894 -42.4894 -20.2527 -20.2527 -20.1888 -20.1888 -20.1803 -20.1803 -20.1437 -20.1437 -18.4855 -18.4855 -18.2918 -18.2918 -18.2545 -18.2545 -18.0670 -18.0670 -18.0650 -18.0650 -18.0475 -18.0475 -18.0422 -18.0422 -18.0362 -18.0362 -17.8323 -17.8323 -17.8062 -17.8062 -17.6999 -17.6999 -17.6670 -17.6670 -17.5958 -17.5958 -17.5776 -17.5776 -17.5073 -17.5073 -17.4699 -17.4699 -5.1226 -5.1226 -4.9870 -4.9870 -4.9542 -4.9542 -4.8186 -4.8186 -4.4086 -4.4086 -4.2148 -4.2148 -4.1901 -4.1901 -4.1324 -4.1324 -3.9842 -3.9842 -3.9269 -3.9269 -3.9141 -3.9141 -3.9060 -3.9060 -1.9293 -1.9293 -1.6379 -1.6379 -1.5689 -1.5689 -1.2555 -1.2555 -0.8454 -0.8454 -0.8223 -0.8223 -0.7146 -0.7146 -0.7032 -0.7032 -0.6238 -0.6238 -0.5787 -0.5787 -0.5288 -0.5288 -0.4575 -0.4575 -0.4469 -0.4469 -0.4175 -0.4175 -0.3710 -0.3710 -0.3488 -0.3488 -0.3192 -0.3192 -0.1347 -0.1347 0.1039 0.1039 0.2345 0.2345 0.3663 0.3663 0.4670 0.4670 0.5384 0.5384 0.5655 0.5655 0.7801 0.7801 0.7812 0.7812 0.8196 0.8196 0.8490 0.8490 0.8880 0.8880 0.9041 0.9041 1.0090 1.0090 1.0194 1.0194 1.0444 1.0444 1.0704 1.0704 1.0791 1.0791 1.1405 1.1405 1.1653 1.1653 1.2462 1.2462 1.2563 1.2563 1.4974 1.4974 1.5361 1.5361 1.5620 1.5620 1.5893 1.5893 1.6164 1.6164 1.6306 1.6306 1.6506 1.6506 1.6829 1.6829 1.7083 1.7083 4.6901 4.6901 5.1676 5.1676 5.2273 5.2273 5.2807 5.2807 5.2996 5.2996 5.3169 5.3169 5.3608 5.3608 5.3705 5.3705 5.4201 5.4201 5.4466 5.4466 5.5060 5.5060 5.6351 5.6351 5.7537 5.7537 6.0760 6.0760 6.1283 6.1283 6.6751 6.6751 7.6126 7.6126 7.7532 7.7532 7.8568 7.8568 7.9056 7.9056 10.8448 10.8448 11.4674 11.4674 11.6529 11.6529 12.0720 12.0720 12.2472 12.2472 12.5422 12.5422 12.7582 12.7582 12.7977 12.7977 13.1512 13.1512 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9989 0.9989 0.9721 0.9721 0.9446 0.9446 0.3081 0.3081 0.0599 0.0599 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6430 0.3368 ( 29951 PWs) bands (ev): -74.0913 -74.0913 -74.0908 -74.0908 -74.0424 -74.0424 -74.0419 -74.0419 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5125 -42.5125 -42.5123 -42.5123 -42.4898 -42.4898 -42.4896 -42.4896 -20.2370 -20.2370 -20.2051 -20.2051 -20.1712 -20.1712 -20.1529 -20.1529 -18.4389 -18.4389 -18.3374 -18.3374 -18.2229 -18.2229 -18.1192 -18.1192 -18.0624 -18.0624 -18.0618 -18.0618 -18.0379 -18.0379 -18.0269 -18.0269 -17.8186 -17.8186 -17.8078 -17.8078 -17.6936 -17.6936 -17.6781 -17.6781 -17.5874 -17.5874 -17.5793 -17.5793 -17.4964 -17.4964 -17.4779 -17.4779 -5.0816 -5.0816 -5.0132 -5.0132 -4.9177 -4.9177 -4.8488 -4.8488 -4.3376 -4.3376 -4.2335 -4.2335 -4.1448 -4.1448 -4.1163 -4.1163 -4.0371 -4.0371 -4.0168 -4.0168 -3.9289 -3.9289 -3.9147 -3.9147 -1.7850 -1.7850 -1.6099 -1.6099 -1.4261 -1.4261 -1.2002 -1.2002 -0.9196 -0.9196 -0.8549 -0.8549 -0.7842 -0.7842 -0.7186 -0.7186 -0.6513 -0.6513 -0.5473 -0.5473 -0.5446 -0.5446 -0.5371 -0.5371 -0.4310 -0.4310 -0.3939 -0.3939 -0.3501 -0.3501 -0.2923 -0.2923 -0.2575 -0.2575 -0.1497 -0.1497 -0.0262 -0.0262 0.0558 0.0558 0.2223 0.2223 0.3420 0.3420 0.4959 0.4959 0.6595 0.6595 0.6986 0.6986 0.7393 0.7393 0.8158 0.8158 0.8262 0.8262 0.8949 0.8949 0.9620 0.9620 0.9932 0.9932 1.0011 1.0011 1.0771 1.0771 1.0945 1.0945 1.1037 1.1037 1.1840 1.1840 1.3262 1.3262 1.3376 1.3376 1.3632 1.3632 1.4456 1.4456 1.4628 1.4628 1.5133 1.5133 1.5390 1.5390 1.5759 1.5759 1.6223 1.6223 1.6514 1.6514 1.6899 1.6899 1.7323 1.7323 4.8474 4.8474 5.1224 5.1224 5.2407 5.2407 5.3049 5.3049 5.3420 5.3420 5.3562 5.3562 5.3846 5.3846 5.3986 5.3986 5.4130 5.4130 5.4525 5.4525 5.4803 5.4803 5.5397 5.5397 5.8680 5.8680 6.0644 6.0644 6.4046 6.4046 6.7978 6.7978 7.3742 7.3742 7.5531 7.5531 7.8020 7.8020 7.8311 7.8311 11.1593 11.1593 11.5699 11.5699 11.6320 11.6320 12.1038 12.1038 12.3378 12.3378 12.5343 12.5343 12.7795 12.7795 13.0149 13.0149 13.1884 13.1884 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9929 0.9929 0.9799 0.9799 0.8587 0.8587 0.6837 0.6837 0.4284 0.4284 0.0395 0.0395 0.0053 0.0053 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 29956 PWs) bands (ev): -74.0914 -74.0914 -74.0906 -74.0906 -74.0425 -74.0425 -74.0416 -74.0416 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5125 -42.5125 -42.5123 -42.5123 -42.4899 -42.4899 -42.4897 -42.4897 -20.2424 -20.2424 -20.2023 -20.2023 -20.1778 -20.1778 -20.1551 -20.1551 -18.4214 -18.4214 -18.3397 -18.3397 -18.2370 -18.2370 -18.1336 -18.1336 -18.0583 -18.0583 -18.0516 -18.0516 -18.0383 -18.0383 -18.0317 -18.0317 -17.8749 -17.8749 -17.8686 -17.8686 -17.6700 -17.6700 -17.6617 -17.6617 -17.6146 -17.6146 -17.6073 -17.6073 -17.4029 -17.4029 -17.4023 -17.4023 -5.0593 -5.0593 -5.0004 -5.0004 -4.9479 -4.9479 -4.8567 -4.8567 -4.3094 -4.3094 -4.2307 -4.2307 -4.1862 -4.1862 -4.1100 -4.1100 -4.0430 -4.0430 -4.0271 -4.0271 -3.9392 -3.9392 -3.9357 -3.9357 -1.7967 -1.7967 -1.6631 -1.6631 -1.4005 -1.4005 -1.1811 -1.1811 -1.0737 -1.0737 -0.9378 -0.9378 -0.9004 -0.9004 -0.7791 -0.7791 -0.7415 -0.7415 -0.6665 -0.6665 -0.6202 -0.6202 -0.5967 -0.5967 -0.5132 -0.5132 -0.4689 -0.4689 -0.3587 -0.3587 -0.3436 -0.3436 -0.3043 -0.3043 -0.0184 -0.0184 -0.0042 -0.0042 0.1759 0.1759 0.3842 0.3842 0.4220 0.4220 0.5598 0.5598 0.6747 0.6747 0.7085 0.7085 0.7779 0.7779 0.8053 0.8053 0.8332 0.8332 0.8689 0.8689 0.9713 0.9713 1.0086 1.0086 1.0502 1.0502 1.1095 1.1095 1.2141 1.2141 1.2758 1.2758 1.3241 1.3241 1.3344 1.3344 1.4349 1.4349 1.4541 1.4541 1.4915 1.4915 1.5253 1.5253 1.5563 1.5563 1.5628 1.5628 1.5724 1.5724 1.5913 1.5913 1.6254 1.6254 1.7100 1.7100 1.7189 1.7189 4.8391 4.8391 5.0913 5.0913 5.2712 5.2712 5.2797 5.2797 5.3283 5.3283 5.3351 5.3351 5.3652 5.3652 5.3805 5.3805 5.4214 5.4214 5.4348 5.4348 5.4654 5.4654 5.5414 5.5414 5.8546 5.8546 6.0386 6.0386 6.4217 6.4217 6.7749 6.7749 7.3535 7.3535 7.4907 7.4907 7.7437 7.7437 7.7578 7.7578 10.0068 10.0068 11.1728 11.1728 12.0405 12.0405 12.3036 12.3036 12.3912 12.3912 12.5628 12.5628 12.7112 12.7112 12.9591 12.9592 13.0593 13.0593 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.9957 0.9957 0.9619 0.9619 0.8913 0.8913 0.2885 0.2885 0.1318 0.1318 0.0157 0.0157 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3318 ( 29953 PWs) bands (ev): -74.0912 -74.0912 -74.0906 -74.0906 -74.0423 -74.0423 -74.0418 -74.0418 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5124 -42.5124 -42.5123 -42.5123 -42.4899 -42.4899 -42.4898 -42.4898 -20.2265 -20.2265 -20.1943 -20.1943 -20.1905 -20.1905 -20.1670 -20.1670 -18.3818 -18.3818 -18.3114 -18.3114 -18.2719 -18.2719 -18.1914 -18.1914 -18.0510 -18.0510 -18.0452 -18.0452 -18.0385 -18.0385 -18.0324 -18.0324 -17.8679 -17.8679 -17.8656 -17.8656 -17.6728 -17.6728 -17.6692 -17.6692 -17.6062 -17.6062 -17.6032 -17.6032 -17.4034 -17.4034 -17.4031 -17.4031 -5.0249 -5.0249 -4.9720 -4.9720 -4.9549 -4.9549 -4.8856 -4.8856 -4.2553 -4.2553 -4.1922 -4.1922 -4.1685 -4.1685 -4.1090 -4.1090 -4.0603 -4.0603 -4.0322 -4.0322 -4.0202 -4.0202 -3.9986 -3.9986 -1.6273 -1.6273 -1.4691 -1.4691 -1.4318 -1.4318 -1.1826 -1.1826 -1.0683 -1.0683 -0.9626 -0.9626 -0.9043 -0.9043 -0.8198 -0.8198 -0.7937 -0.7937 -0.7615 -0.7615 -0.7130 -0.7130 -0.6702 -0.6702 -0.3973 -0.3973 -0.3808 -0.3808 -0.2895 -0.2895 -0.2717 -0.2717 -0.2256 -0.2256 -0.0111 -0.0111 0.0435 0.0435 0.1276 0.1276 0.1456 0.1456 0.2140 0.2140 0.2308 0.2308 0.5352 0.5352 0.6631 0.6631 0.7021 0.7021 0.7452 0.7452 0.8022 0.8022 1.0403 1.0403 1.0812 1.0812 1.1114 1.1114 1.1802 1.1802 1.2342 1.2342 1.2770 1.2770 1.3015 1.3015 1.3512 1.3512 1.3686 1.3686 1.4136 1.4136 1.4487 1.4487 1.4667 1.4667 1.4825 1.4825 1.5053 1.5053 1.5399 1.5399 1.5549 1.5549 1.6412 1.6412 1.6445 1.6445 1.6727 1.6727 1.6838 1.6838 4.9694 4.9694 5.1872 5.1872 5.2251 5.2251 5.3230 5.3230 5.3408 5.3408 5.3488 5.3488 5.3725 5.3725 5.4009 5.4009 5.4110 5.4110 5.4436 5.4436 5.4604 5.4604 5.4763 5.4763 6.0488 6.0488 6.3322 6.3322 6.3553 6.3553 6.7692 6.7692 7.2892 7.2892 7.4705 7.4705 7.5406 7.5406 7.5827 7.5827 10.4143 10.4143 11.4037 11.4037 11.4732 11.4732 12.1818 12.1818 12.4849 12.4849 12.5609 12.5609 12.6502 12.6502 12.7253 12.7253 13.2352 13.2352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9935 0.9935 0.9883 0.9883 0.9367 0.9367 0.6465 0.6465 0.4658 0.4658 0.0733 0.0733 0.0226 0.0226 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3215-0.0025 ( 29932 PWs) bands (ev): -74.0907 -74.0907 -74.0906 -74.0906 -74.0418 -74.0418 -74.0417 -74.0417 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5125 -42.5125 -42.5123 -42.5123 -42.4899 -42.4899 -42.4896 -42.4896 -20.2389 -20.2389 -20.2008 -20.2008 -20.1775 -20.1775 -20.1548 -20.1548 -18.4305 -18.4305 -18.3388 -18.3388 -18.2309 -18.2309 -18.1296 -18.1296 -18.0549 -18.0549 -18.0513 -18.0513 -18.0400 -18.0400 -18.0306 -18.0306 -17.8528 -17.8528 -17.8459 -17.8459 -17.6589 -17.6589 -17.6549 -17.6549 -17.6217 -17.6217 -17.6163 -17.6163 -17.4390 -17.4390 -17.4337 -17.4337 -5.0654 -5.0654 -4.9954 -4.9954 -4.9409 -4.9409 -4.8544 -4.8544 -4.3205 -4.3205 -4.2218 -4.2218 -4.1747 -4.1747 -4.1146 -4.1146 -4.0415 -4.0415 -4.0240 -4.0240 -3.9358 -3.9358 -3.9335 -3.9335 -1.8010 -1.8010 -1.6650 -1.6650 -1.3869 -1.3869 -1.1809 -1.1809 -0.9591 -0.9591 -0.8806 -0.8806 -0.8713 -0.8713 -0.7793 -0.7793 -0.6515 -0.6515 -0.6224 -0.6224 -0.5922 -0.5922 -0.5775 -0.5775 -0.4839 -0.4839 -0.4622 -0.4622 -0.4006 -0.4006 -0.3416 -0.3416 -0.2968 -0.2968 -0.0356 -0.0356 0.0060 0.0060 0.1640 0.1640 0.3470 0.3470 0.4031 0.4031 0.5109 0.5109 0.5936 0.5936 0.7205 0.7205 0.7684 0.7684 0.8540 0.8540 0.8570 0.8570 0.9078 0.9078 0.9498 0.9498 0.9706 0.9706 1.0255 1.0255 1.1183 1.1183 1.1598 1.1598 1.1924 1.1924 1.2568 1.2568 1.3059 1.3059 1.3568 1.3568 1.4015 1.4015 1.4839 1.4839 1.4929 1.4929 1.5274 1.5274 1.5651 1.5651 1.5779 1.5779 1.6262 1.6262 1.6425 1.6425 1.6727 1.6727 1.6932 1.6932 4.8418 4.8418 5.0942 5.0942 5.2833 5.2833 5.2901 5.2901 5.3340 5.3340 5.3565 5.3565 5.3724 5.3724 5.3971 5.3971 5.4231 5.4231 5.4449 5.4449 5.4731 5.4731 5.5401 5.5401 5.8528 5.8528 6.0337 6.0337 6.4219 6.4219 6.7777 6.7777 7.3624 7.3624 7.5100 7.5100 7.7971 7.7971 7.8016 7.8016 10.4250 10.4250 11.4366 11.4366 12.1095 12.1095 12.2715 12.2715 12.4232 12.4232 12.4482 12.4482 12.8733 12.8733 12.9158 12.9158 12.9839 12.9839 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9960 0.9960 0.9795 0.9795 0.9372 0.9372 0.7074 0.7074 0.2634 0.2634 0.0672 0.0672 0.0090 0.0090 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3215 0.3293 ( 29959 PWs) bands (ev): -74.0914 -74.0914 -74.0907 -74.0907 -74.0425 -74.0425 -74.0419 -74.0419 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5124 -42.5124 -42.5123 -42.5123 -42.4899 -42.4899 -42.4898 -42.4898 -20.2239 -20.2239 -20.1930 -20.1930 -20.1894 -20.1894 -20.1664 -20.1664 -18.3868 -18.3868 -18.3094 -18.3094 -18.2720 -18.2720 -18.1889 -18.1889 -18.0493 -18.0493 -18.0462 -18.0462 -18.0369 -18.0369 -18.0306 -18.0306 -17.8456 -17.8456 -17.8430 -17.8430 -17.6670 -17.6670 -17.6596 -17.6596 -17.6116 -17.6116 -17.6110 -17.6110 -17.4418 -17.4418 -17.4314 -17.4314 -5.0279 -5.0279 -4.9694 -4.9694 -4.9508 -4.9508 -4.8834 -4.8834 -4.2613 -4.2613 -4.1896 -4.1896 -4.1591 -4.1591 -4.1084 -4.1084 -4.0584 -4.0584 -4.0300 -4.0300 -4.0154 -4.0154 -3.9960 -3.9960 -1.6287 -1.6287 -1.4610 -1.4610 -1.4202 -1.4202 -1.1760 -1.1760 -1.0216 -1.0216 -0.8796 -0.8796 -0.8493 -0.8493 -0.8175 -0.8175 -0.7826 -0.7826 -0.7642 -0.7642 -0.6067 -0.6067 -0.5919 -0.5919 -0.4059 -0.4059 -0.4002 -0.4002 -0.3192 -0.3192 -0.2792 -0.2792 -0.2180 -0.2180 -0.0512 -0.0512 0.0267 0.0267 0.1348 0.1348 0.1604 0.1604 0.2451 0.2451 0.2874 0.2874 0.5124 0.5124 0.5991 0.5991 0.6638 0.6638 0.7318 0.7318 0.7488 0.7488 1.0402 1.0402 1.0544 1.0544 1.1088 1.1088 1.1454 1.1454 1.1748 1.1748 1.2530 1.2530 1.2797 1.2797 1.3320 1.3320 1.3532 1.3532 1.3777 1.3777 1.3977 1.3977 1.4503 1.4503 1.4627 1.4627 1.5000 1.5000 1.5274 1.5274 1.5487 1.5487 1.5828 1.5828 1.5910 1.5910 1.6903 1.6903 1.7116 1.7116 4.9681 4.9681 5.1895 5.1895 5.2248 5.2248 5.3315 5.3315 5.3488 5.3488 5.3646 5.3646 5.3718 5.3718 5.4113 5.4113 5.4253 5.4253 5.4413 5.4413 5.4685 5.4685 5.4833 5.4833 6.0447 6.0447 6.3290 6.3290 6.3507 6.3507 6.7757 6.7757 7.3049 7.3049 7.4963 7.4963 7.5751 7.5751 7.6301 7.6301 10.7814 10.7814 11.6280 11.6280 11.7537 11.7537 12.2949 12.2949 12.4647 12.4647 12.4684 12.4684 12.6664 12.6664 12.7827 12.7827 13.2028 13.2029 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9883 0.9883 0.9634 0.9634 0.9396 0.9396 0.4597 0.4597 0.2335 0.2335 0.0861 0.0861 0.0126 0.0126 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3215-0.3343 ( 29943 PWs) bands (ev): -74.0910 -74.0910 -74.0907 -74.0907 -74.0421 -74.0421 -74.0418 -74.0418 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5124 -42.5124 -42.5123 -42.5123 -42.4899 -42.4899 -42.4898 -42.4898 -20.2236 -20.2236 -20.1933 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1.1389 1.1389 1.1750 1.1750 1.2311 1.2311 1.2986 1.2986 1.3385 1.3385 1.3600 1.3600 1.3834 1.3834 1.3938 1.3938 1.4376 1.4376 1.4799 1.4799 1.5132 1.5132 1.5220 1.5220 1.5359 1.5359 1.5800 1.5800 1.5872 1.5872 1.6901 1.6901 1.7122 1.7122 4.9694 4.9694 5.1867 5.1867 5.2266 5.2266 5.3322 5.3322 5.3485 5.3485 5.3666 5.3666 5.3734 5.3734 5.4079 5.4079 5.4282 5.4282 5.4418 5.4418 5.4677 5.4677 5.4848 5.4848 6.0467 6.0467 6.3293 6.3293 6.3541 6.3541 6.7759 6.7759 7.3027 7.3027 7.5037 7.5037 7.5698 7.5698 7.6342 7.6342 10.7994 10.7994 11.6161 11.6161 11.7558 11.7558 12.2545 12.2545 12.4381 12.4381 12.5164 12.5164 12.6572 12.6572 12.7823 12.7823 13.2313 13.2314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9886 0.9886 0.9578 0.9578 0.9325 0.9325 0.5223 0.5223 0.1973 0.1973 0.0831 0.0831 0.0133 0.0133 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6430 0.0050 ( 29936 PWs) bands (ev): -74.0913 -74.0913 -74.0902 -74.0902 -74.0424 -74.0424 -74.0413 -74.0413 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5125 -42.5125 -42.5122 -42.5122 -42.4899 -42.4899 -42.4897 -42.4897 -20.2354 -20.2354 -20.1993 -20.1993 -20.1773 -20.1773 -20.1546 -20.1546 -18.4394 -18.4394 -18.3381 -18.3381 -18.2247 -18.2247 -18.1259 -18.1259 -18.0520 -18.0520 -18.0506 -18.0506 -18.0418 -18.0418 -18.0297 -18.0297 -17.8233 -17.8233 -17.8109 -17.8109 -17.6936 -17.6936 -17.6772 -17.6772 -17.5865 -17.5865 -17.5776 -17.5776 -17.4967 -17.4967 -17.4781 -17.4781 -5.0713 -5.0713 -4.9901 -4.9901 -4.9340 -4.9340 -4.8521 -4.8521 -4.3312 -4.3312 -4.2124 -4.2124 -4.1628 -4.1628 -4.1201 -4.1201 -4.0390 -4.0390 -4.0222 -4.0222 -3.9356 -3.9356 -3.9284 -3.9284 -1.8053 -1.8053 -1.6669 -1.6669 -1.3741 -1.3741 -1.1803 -1.1803 -0.9069 -0.9069 -0.7984 -0.7984 -0.7924 -0.7924 -0.7752 -0.7752 -0.6452 -0.6452 -0.5906 -0.5906 -0.5610 -0.5610 -0.4904 -0.4904 -0.4299 -0.4299 -0.4131 -0.4131 -0.3709 -0.3709 -0.3227 -0.3227 -0.2613 -0.2613 -0.0702 -0.0702 -0.0384 -0.0384 0.1049 0.1049 0.2892 0.2892 0.3216 0.3216 0.4710 0.4710 0.5718 0.5718 0.7216 0.7216 0.7951 0.7951 0.8380 0.8380 0.8712 0.8712 0.9075 0.9075 0.9503 0.9503 0.9776 0.9776 0.9882 0.9882 1.0164 1.0164 1.0312 1.0312 1.0648 1.0648 1.2264 1.2264 1.3004 1.3004 1.3938 1.3938 1.4239 1.4239 1.4324 1.4324 1.4610 1.4610 1.5331 1.5331 1.5807 1.5807 1.5874 1.5874 1.6176 1.6176 1.6204 1.6204 1.6528 1.6528 1.7074 1.7074 4.8427 4.8427 5.0953 5.0953 5.2862 5.2862 5.2929 5.2929 5.3324 5.3324 5.3630 5.3630 5.3862 5.3862 5.3957 5.3957 5.4326 5.4326 5.4662 5.4662 5.4800 5.4800 5.5396 5.5396 5.8488 5.8488 6.0240 6.0240 6.4230 6.4230 6.7827 6.7827 7.3725 7.3725 7.5249 7.5249 7.8380 7.8380 7.8553 7.8553 11.2706 11.2706 11.6243 11.6243 11.9382 11.9382 12.0086 12.0086 12.3438 12.3438 12.6571 12.6571 12.7386 12.7386 13.0693 13.0693 13.1474 13.1474 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9965 0.9965 0.9674 0.9674 0.8435 0.8435 0.7291 0.7291 0.1516 0.1516 0.0148 0.0148 0.0055 0.0055 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6430 0.3368 ( 29966 PWs) bands (ev): -74.0913 -74.0913 -74.0912 -74.0912 -74.0424 -74.0424 -74.0423 -74.0423 -43.8881 -43.8881 -43.8881 -43.8881 -43.8191 -43.8191 -43.8191 -43.8191 -42.7600 -42.7600 -42.7600 -42.7600 -42.6871 -42.6871 -42.6871 -42.6871 -42.5124 -42.5124 -42.5123 -42.5123 -42.4899 -42.4899 -42.4898 -42.4898 -20.2211 -20.2211 -20.1920 -20.1920 -20.1882 -20.1882 -20.1659 -20.1659 -18.3934 -18.3934 -18.3066 -18.3066 -18.2715 -18.2715 -18.1859 -18.1859 -18.0469 -18.0469 -18.0448 -18.0448 -18.0377 -18.0377 -18.0299 -18.0299 -17.8147 -17.8147 -17.8094 -17.8094 -17.6921 -17.6921 -17.6843 -17.6843 -17.5802 -17.5802 -17.5762 -17.5762 -17.4916 -17.4916 -17.4822 -17.4822 -5.0313 -5.0313 -4.9649 -4.9649 -4.9482 -4.9482 -4.8812 -4.8812 -4.2679 -4.2679 -4.1825 -4.1825 -4.1534 -4.1534 -4.1101 -4.1101 -4.0568 -4.0568 -4.0269 -4.0269 -4.0107 -4.0107 -3.9921 -3.9921 -1.6289 -1.6289 -1.4563 -1.4563 -1.4112 -1.4112 -1.1747 -1.1747 -0.9446 -0.9446 -0.8506 -0.8506 -0.8336 -0.8336 -0.7732 -0.7732 -0.7584 -0.7584 -0.7387 -0.7387 -0.5250 -0.5250 -0.4942 -0.4942 -0.3994 -0.3994 -0.3563 -0.3563 -0.3277 -0.3277 -0.2746 -0.2746 -0.1944 -0.1944 -0.0754 -0.0754 -0.0157 -0.0157 0.1322 0.1322 0.1788 0.1788 0.2934 0.2934 0.3361 0.3361 0.4681 0.4681 0.5131 0.5131 0.5712 0.5712 0.6354 0.6354 0.6742 0.6742 0.9818 0.9818 1.0239 1.0239 1.0657 1.0657 1.0850 1.0850 1.1607 1.1607 1.2006 1.2006 1.2733 1.2733 1.3112 1.3112 1.3496 1.3496 1.3769 1.3769 1.4118 1.4118 1.4263 1.4263 1.4746 1.4746 1.4937 1.4937 1.5092 1.5092 1.5262 1.5262 1.5814 1.5814 1.5949 1.5949 1.6895 1.6895 1.7175 1.7175 4.9697 4.9697 5.1892 5.1892 5.2238 5.2238 5.3291 5.3291 5.3495 5.3495 5.3653 5.3653 5.3878 5.3878 5.4120 5.4120 5.4260 5.4260 5.4521 5.4521 5.4750 5.4750 5.5006 5.5006 6.0412 6.0412 6.3244 6.3244 6.3483 6.3483 6.7824 6.7824 7.3194 7.3194 7.5279 7.5279 7.6041 7.6041 7.6776 7.6776 11.6040 11.6040 11.7884 11.7884 11.9854 11.9854 12.2677 12.2677 12.4024 12.4024 12.4990 12.4990 12.5313 12.5313 12.8566 12.8566 12.9278 12.9278 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9876 0.9876 0.9617 0.9617 0.8271 0.8271 0.4469 0.4469 0.2239 0.2239 0.0407 0.0407 0.0078 0.0078 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.4091 ev ! total energy = -1836.98115039 Ry Harris-Foulkes estimate = -1836.98115040 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1246.85038734 Ry hartree contribution = 715.33826627 Ry xc contribution = -321.52467463 Ry ewald contribution = -983.94056398 Ry smearing contrib. (-TS) = -0.00379072 Ry convergence has been achieved in 33 iterations Writing output data file RbMnF4.save init_run : 21.25s CPU 15.20s WALL ( 1 calls) electrons : 1718.73s CPU 1237.24s WALL ( 1 calls) Called by init_run: wfcinit : 19.08s CPU 13.65s WALL ( 1 calls) potinit : 0.34s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 1275.73s CPU 1005.75s WALL ( 33 calls) sum_band : 420.82s CPU 218.72s WALL ( 33 calls) v_of_rho : 1.01s CPU 0.51s WALL ( 34 calls) v_h : 0.08s CPU 0.04s WALL ( 34 calls) v_xc : 0.93s CPU 0.47s WALL ( 34 calls) newd : 19.95s CPU 11.63s WALL ( 34 calls) mix_rho : 1.18s CPU 0.62s WALL ( 33 calls) Called by c_bands: init_us_2 : 8.46s CPU 4.41s WALL ( 938 calls) cegterg : 1186.52s CPU 958.78s WALL ( 462 calls) Called by sum_band: sum_band:bec : 12.70s CPU 6.47s WALL ( 462 calls) addusdens : 10.24s CPU 7.22s WALL ( 33 calls) Called by *egterg: h_psi : 814.07s CPU 601.87s WALL ( 1352 calls) s_psi : 68.78s CPU 68.64s WALL ( 1352 calls) g_psi : 2.16s CPU 2.29s WALL ( 876 calls) cdiaghg : 104.23s CPU 105.69s WALL ( 1338 calls) cegterg:over : 60.36s CPU 60.24s WALL ( 876 calls) cegterg:upda : 45.50s CPU 45.88s WALL ( 876 calls) cegterg:last : 27.25s CPU 27.21s WALL ( 462 calls) cdiaghg:chol : 7.00s CPU 7.24s WALL ( 1338 calls) cdiaghg:inve : 5.07s CPU 5.29s WALL ( 1338 calls) cdiaghg:para : 10.22s CPU 10.25s WALL ( 2676 calls) Called by h_psi: h_psi:vloc : 663.71s CPU 453.83s WALL ( 1352 calls) h_psi:vnl : 142.38s CPU 142.31s WALL ( 1352 calls) add_vuspsi : 70.94s CPU 70.85s WALL ( 1352 calls) General routines calbec : 170.24s CPU 121.76s WALL ( 1814 calls) fft : 2.46s CPU 1.28s WALL ( 642 calls) fftw : 894.42s CPU 560.82s WALL ( 1204624 calls) Parallel routines fft_scatter : 221.12s CPU 167.93s WALL ( 1205266 calls) PWSCF : 29m15.00s CPU 21m41.59s WALL This run was terminated on: 0:55: 0 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=