Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.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 k-point group (pool) 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 129 72 21 3653 1540 239 Max 131 73 22 3654 1559 241 Sum 4669 2617 757 131527 55887 8645 bravais-lattice index = 14 lattice parameter (alat) = 13.4171 a.u. unit-cell volume = 1330.1174 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 13.417055 celldm(2)= 1.000000 celldm(3)= 0.550704 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.550704 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.815857 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] 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 [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2594081), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5188162), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7782243), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2594081), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5188162), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7782243), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2594081), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5188162), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7782243), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.2500000 0.2594081), wk = 0.0357143 k( 15) = ( 0.2500000 0.2500000 0.5188162), wk = 0.0357143 k( 16) = ( 0.2500000 0.2500000 0.7782243), wk = 0.0357143 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2594081), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5188162), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7782243), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2594081), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5188162), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7782243), wk = 0.0178571 k( 25) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0178571 k( 26) = ( -0.2500000 0.2500000 -0.2594081), wk = 0.0357143 k( 27) = ( -0.2500000 0.2500000 -0.5188162), wk = 0.0357143 k( 28) = ( -0.2500000 0.2500000 -0.7782243), wk = 0.0357143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0357143 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0357143 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0357143 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 k( 25) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0178571 k( 26) = ( -0.2500000 0.2500000 -0.1428571), wk = 0.0357143 k( 27) = ( -0.2500000 0.2500000 -0.2857143), wk = 0.0357143 k( 28) = ( -0.2500000 0.2500000 -0.4285714), wk = 0.0357143 Dense grid: 131527 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 55887 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 400, 106) NL pseudopotentials 1.17 Mb ( 200, 384) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3654) G-vector shells 0.01 Mb ( 1614) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 400, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.24 Mb ( 384, 2, 106) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 87.99346, renormalised to 88.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 19.1 secs total energy = -537.74940359 Ry Harris-Foulkes estimate = -541.00491122 Ry estimated scf accuracy < 4.11381741 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 3.6 total cpu time spent up to now is 36.5 secs total energy = -533.03166224 Ry Harris-Foulkes estimate = -548.49889316 Ry estimated scf accuracy < 66.75906593 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 52.8 secs total energy = -540.22032624 Ry Harris-Foulkes estimate = -540.32608341 Ry estimated scf accuracy < 0.43330639 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 2.6 total cpu time spent up to now is 62.8 secs total energy = -540.25412714 Ry Harris-Foulkes estimate = -540.26804469 Ry estimated scf accuracy < 0.05327334 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 4.1 total cpu time spent up to now is 77.3 secs total energy = -540.26677506 Ry Harris-Foulkes estimate = -540.27675865 Ry estimated scf accuracy < 0.14273879 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 1.1 total cpu time spent up to now is 85.7 secs total energy = -540.26794873 Ry Harris-Foulkes estimate = -540.27304743 Ry estimated scf accuracy < 0.02764428 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 2.1 total cpu time spent up to now is 94.9 secs total energy = -540.27055835 Ry Harris-Foulkes estimate = -540.27080095 Ry estimated scf accuracy < 0.00145938 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 5.3 total cpu time spent up to now is 110.5 secs total energy = -540.27100050 Ry Harris-Foulkes estimate = -540.27105318 Ry estimated scf accuracy < 0.00035046 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 1.6 total cpu time spent up to now is 119.2 secs total energy = -540.27100910 Ry Harris-Foulkes estimate = -540.27102295 Ry estimated scf accuracy < 0.00006840 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 3.3 total cpu time spent up to now is 130.8 secs total energy = -540.27102154 Ry Harris-Foulkes estimate = -540.27102511 Ry estimated scf accuracy < 0.00001748 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 1.6 total cpu time spent up to now is 139.5 secs total energy = -540.27102208 Ry Harris-Foulkes estimate = -540.27102280 Ry estimated scf accuracy < 0.00000398 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 3.6 total cpu time spent up to now is 151.8 secs total energy = -540.27102294 Ry Harris-Foulkes estimate = -540.27102310 Ry estimated scf accuracy < 0.00000066 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 2.5 total cpu time spent up to now is 161.5 secs total energy = -540.27102300 Ry Harris-Foulkes estimate = -540.27102301 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-11, avg # of iterations = 4.0 total cpu time spent up to now is 177.6 secs total energy = -540.27102302 Ry Harris-Foulkes estimate = -540.27102303 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-11, avg # of iterations = 2.1 total cpu time spent up to now is 187.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6999 PWs) bands (ev): -3.1034 -3.1034 -1.7422 -1.7422 -1.7319 -1.7319 -0.9543 -0.9543 -0.6736 -0.6736 1.2426 1.2426 1.2462 1.2462 1.7414 1.7414 3.0512 3.0512 3.3183 3.3183 3.6760 3.6760 3.6823 3.6823 4.0249 4.0249 4.1215 4.1215 4.2528 4.2528 4.2808 4.2808 4.3963 4.3963 4.4399 4.4399 4.7712 4.7712 4.7797 4.7797 4.8499 4.8499 4.8590 4.8590 4.8877 4.8877 5.3163 5.3163 5.3500 5.3500 5.3936 5.3936 5.4922 5.4922 5.7342 5.7342 5.7850 5.7850 5.7920 5.7920 5.8008 5.8008 5.8213 5.8213 5.8370 5.8370 5.8786 5.8786 5.9455 5.9455 5.9508 5.9508 6.6638 6.6638 6.7319 6.7319 6.7820 6.7820 6.8460 6.8460 6.9119 6.9119 6.9908 6.9908 7.0503 7.0503 7.1335 7.1335 7.2153 7.2153 7.2582 7.2582 7.5863 7.5863 7.7002 7.7002 7.7253 7.7253 8.2784 8.2784 8.2970 8.2970 9.1545 9.1545 9.3063 9.3063 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 0.9990 0.9990 0.7188 0.7188 0.0986 0.0986 0.0000 0.0000 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 0.2594 ( 7044 PWs) bands (ev): -2.9288 -2.9288 -1.6247 -1.6247 -1.6149 -1.6149 -0.9094 -0.9094 -0.4756 -0.4756 1.3898 1.3898 1.3933 1.3933 1.7719 1.7719 2.6469 2.6469 3.2179 3.2179 3.5155 3.5155 3.5165 3.5165 4.0947 4.0947 4.2091 4.2091 4.2690 4.2690 4.2885 4.2885 4.4179 4.4179 4.4286 4.4286 4.4371 4.4371 4.4534 4.4534 4.8338 4.8338 4.9226 4.9226 5.0390 5.0390 5.1632 5.1632 5.1817 5.1817 5.2610 5.2610 5.3623 5.3623 5.4982 5.4982 5.5109 5.5109 5.7399 5.7399 6.0243 6.0243 6.0383 6.0383 6.0640 6.0640 6.0830 6.0830 6.2183 6.2183 6.2375 6.2375 6.3728 6.3728 6.6866 6.6866 6.7045 6.7045 6.7510 6.7510 6.7572 6.7572 6.7830 6.7830 7.0593 7.0593 7.1408 7.1408 7.1893 7.1893 7.2429 7.2429 7.4943 7.4943 7.5486 7.5486 7.9301 7.9301 8.2151 8.2151 8.2167 8.2167 8.9992 8.9992 9.0436 9.0436 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 0.9984 0.9984 0.9451 0.9451 0.2517 0.2517 0.0000 0.0000 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 0.5188 ( 7056 PWs) bands (ev): -2.4298 -2.4298 -1.3179 -1.3179 -1.3101 -1.3101 -0.8517 -0.8517 0.1015 0.1015 1.6915 1.6915 1.7517 1.7517 1.7545 1.7545 2.0217 2.0217 2.8112 2.8112 3.0291 3.0291 3.0321 3.0321 3.9497 3.9497 4.0239 4.0239 4.0384 4.0384 4.2297 4.2297 4.2647 4.2647 4.2778 4.2778 4.2850 4.2850 4.7232 4.7232 4.7593 4.7593 4.8014 4.8014 5.0059 5.0059 5.0176 5.0176 5.1099 5.1099 5.2487 5.2487 5.3113 5.3113 5.3430 5.3430 5.4478 5.4478 5.4507 5.4507 5.9116 5.9116 5.9537 5.9537 6.1711 6.1711 6.2060 6.2060 6.4318 6.4318 6.4510 6.4510 6.4865 6.4865 6.5331 6.5331 6.5599 6.5599 6.7480 6.7480 6.7975 6.7975 6.8026 6.8026 7.0744 7.0744 7.1417 7.1417 7.2588 7.2588 7.3072 7.3072 7.3123 7.3123 7.4289 7.4289 7.9834 7.9834 8.0141 8.0141 8.3126 8.3126 8.5169 8.5169 8.5631 8.5631 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 0.9983 0.9983 0.0942 0.0942 0.0030 0.0030 0.0020 0.0020 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 0.7782 ( 7040 PWs) bands (ev): -1.7103 -1.7103 -1.0618 -1.0618 -1.0027 -1.0027 -0.9994 -0.9994 0.9851 0.9851 1.4029 1.4029 1.5431 1.5431 1.8825 1.8825 1.8838 1.8838 2.0359 2.0359 3.0127 3.0127 3.0189 3.0189 3.6193 3.6193 3.6352 3.6352 3.9272 3.9272 4.1247 4.1247 4.1342 4.1342 4.2889 4.2889 4.3912 4.3912 4.4383 4.4383 4.5770 4.5770 4.7703 4.7703 4.9465 4.9465 4.9483 4.9483 5.0732 5.0732 5.2780 5.2780 5.2970 5.2970 5.3081 5.3081 5.4253 5.4253 5.5191 5.5191 5.6145 5.6145 5.6373 5.6373 5.9807 5.9807 5.9910 5.9910 6.4533 6.4533 6.5162 6.5162 6.5877 6.5877 6.6838 6.6838 6.6992 6.6992 6.9580 6.9580 7.0132 7.0132 7.1215 7.1215 7.2045 7.2045 7.2543 7.2543 7.2886 7.2886 7.3339 7.3339 7.5839 7.5839 7.6004 7.6004 7.6935 7.6935 7.7162 7.7162 8.0939 8.0939 8.1134 8.1134 8.5499 8.5499 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 0.9996 0.9996 0.8498 0.8498 0.1272 0.1272 0.0115 0.0115 0.0004 0.0004 0.0000 0.0000 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 0.2500-0.0000 ( 6993 PWs) bands (ev): -2.9787 -2.9787 -2.1050 -2.1050 -1.6460 -1.6460 -1.1027 -1.1027 -0.2477 -0.2477 1.0062 1.0062 1.3589 1.3589 1.6997 1.6997 3.1403 3.1403 3.3640 3.3640 3.5527 3.5527 3.6103 3.6103 4.0594 4.0594 4.2291 4.2291 4.2598 4.2598 4.2765 4.2765 4.3220 4.3220 4.5402 4.5402 4.6352 4.6352 4.7963 4.7963 4.8141 4.8141 4.9228 4.9228 4.9491 4.9491 5.2437 5.2437 5.3504 5.3504 5.4204 5.4204 5.4435 5.4435 5.5737 5.5737 5.7210 5.7210 5.7477 5.7477 5.8405 5.8405 5.8440 5.8440 5.8825 5.8825 5.8861 5.8861 6.1290 6.1290 6.2544 6.2544 6.6853 6.6853 6.7305 6.7305 6.7495 6.7495 6.8109 6.8109 6.8539 6.8539 6.9965 6.9965 7.0417 7.0417 7.1499 7.1499 7.2468 7.2468 7.3406 7.3406 7.3587 7.3587 7.7020 7.7020 7.7156 7.7156 7.9984 7.9984 8.6860 8.6860 9.1737 9.1737 9.3585 9.3585 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 0.9968 0.9968 0.2010 0.2010 0.0003 0.0003 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 k = 0.0000 0.2500 0.2594 ( 7017 PWs) bands (ev): -2.8066 -2.8066 -1.9606 -1.9606 -1.5344 -1.5344 -1.0386 -1.0386 -0.0808 -0.0808 1.1419 1.1419 1.4697 1.4697 1.7393 1.7393 2.7832 2.7832 3.2729 3.2729 3.3625 3.3625 3.5075 3.5075 4.0280 4.0280 4.1590 4.1590 4.1939 4.1939 4.2638 4.2638 4.4066 4.4066 4.5047 4.5047 4.5576 4.5576 4.6167 4.6167 4.7251 4.7251 4.9445 4.9445 4.9907 4.9907 5.1119 5.1119 5.2695 5.2695 5.3445 5.3445 5.3772 5.3772 5.4305 5.4305 5.6431 5.6431 5.6683 5.6683 5.9427 5.9427 6.0059 6.0059 6.0443 6.0443 6.0643 6.0643 6.2892 6.2892 6.3825 6.3825 6.4096 6.4096 6.6504 6.6504 6.6948 6.6948 6.7391 6.7391 6.7873 6.7873 6.8376 6.8376 7.0223 7.0223 7.1397 7.1397 7.2101 7.2101 7.2573 7.2573 7.3579 7.3579 7.4752 7.4752 7.9474 7.9474 8.2023 8.2023 8.5113 8.5113 9.0752 9.0752 9.2341 9.2341 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 0.9985 0.9985 0.7895 0.7895 0.1045 0.1045 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 k = 0.0000 0.2500 0.5188 ( 7014 PWs) bands (ev): -2.3168 -2.3168 -1.5720 -1.5720 -1.2497 -1.2497 -0.9216 -0.9216 0.3905 0.3905 1.4330 1.4330 1.5963 1.5963 1.7604 1.7604 2.2695 2.2695 2.8886 2.8886 2.9033 2.9033 3.2295 3.2295 3.6973 3.6973 3.9420 3.9420 4.0122 4.0122 4.0557 4.0557 4.1934 4.1934 4.4423 4.4423 4.5866 4.5866 4.7616 4.7616 4.7786 4.7786 4.8246 4.8246 5.0312 5.0312 5.0395 5.0395 5.0672 5.0672 5.2403 5.2403 5.2582 5.2582 5.3784 5.3784 5.4688 5.4688 5.5232 5.5232 5.8503 5.8503 5.9254 5.9254 6.1763 6.1763 6.2208 6.2208 6.3711 6.3711 6.4255 6.4255 6.5249 6.5249 6.5771 6.5771 6.6620 6.6620 6.7156 6.7156 6.7333 6.7333 6.7769 6.7769 7.0497 7.0497 7.1382 7.1382 7.2312 7.2312 7.3082 7.3082 7.3484 7.3484 7.4006 7.4006 8.1439 8.1439 8.1827 8.1827 8.3431 8.3431 8.5552 8.5552 8.6762 8.6762 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 0.9986 0.9986 0.4416 0.4416 0.0027 0.0027 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 k = 0.0000 0.2500 0.7782 ( 7026 PWs) bands (ev): -1.6218 -1.6218 -1.1238 -1.1238 -1.0384 -1.0384 -0.9948 -0.9948 1.0191 1.0191 1.3355 1.3355 1.3909 1.3909 1.5238 1.5238 2.1226 2.1226 2.5016 2.5016 2.8865 2.8865 3.1512 3.1512 3.4867 3.4867 3.6573 3.6573 3.7052 3.7052 3.9568 3.9568 4.2029 4.2029 4.3996 4.3996 4.4162 4.4162 4.5582 4.5582 4.6479 4.6479 4.7571 4.7571 4.9846 4.9846 5.0095 5.0095 5.0934 5.0934 5.1467 5.1467 5.1751 5.1751 5.3213 5.3213 5.4396 5.4396 5.6009 5.6009 5.6600 5.6600 5.7352 5.7352 5.9054 5.9054 5.9993 5.9993 6.4705 6.4705 6.4903 6.4903 6.5562 6.5562 6.6664 6.6664 6.6991 6.6991 6.9870 6.9870 7.0103 7.0103 7.0473 7.0473 7.0703 7.0703 7.1383 7.1383 7.4211 7.4211 7.4898 7.4898 7.5987 7.5987 7.6085 7.6085 7.7822 7.7822 7.8177 7.8177 8.0640 8.0640 8.1335 8.1335 8.5922 8.5922 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 6964 PWs) bands (ev): -2.6222 -2.6222 -2.6222 -2.6222 -1.4008 -1.4008 -1.4008 -1.4008 0.4340 0.4340 0.4340 0.4340 1.5635 1.5635 1.5635 1.5635 3.3365 3.3365 3.3365 3.3365 3.4785 3.4785 3.4785 3.4785 4.1569 4.1569 4.1569 4.1569 4.2664 4.2664 4.2664 4.2664 4.4316 4.4316 4.4316 4.4316 4.7413 4.7413 4.7413 4.7413 4.9297 4.9297 4.9297 4.9297 4.9878 4.9878 4.9878 4.9878 5.3690 5.3690 5.3690 5.3690 5.5673 5.5673 5.5673 5.5673 5.6463 5.6463 5.6463 5.6463 5.8478 5.8478 5.8478 5.8478 5.9057 5.9057 5.9057 5.9057 6.5518 6.5518 6.5518 6.5518 6.5921 6.5921 6.5921 6.5921 6.7405 6.7405 6.7405 6.7405 7.0009 7.0009 7.0009 7.0009 7.0218 7.0218 7.0218 7.0218 7.2951 7.2951 7.2951 7.2951 7.4166 7.4166 7.4166 7.4166 7.7130 7.7130 7.7130 7.7130 9.3392 9.3392 9.3392 9.3392 9.4107 9.4107 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 0.0072 0.0072 0.0072 0.0072 0.0000 0.0000 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 = 0.0000-0.5000 0.2594 ( 6984 PWs) bands (ev): -2.4586 -2.4586 -2.4586 -2.4586 -1.3072 -1.3072 -1.3072 -1.3072 0.5746 0.5746 0.5746 0.5746 1.6247 1.6247 1.6247 1.6247 3.0634 3.0634 3.0634 3.0634 3.4159 3.4159 3.4159 3.4159 4.0642 4.0642 4.0642 4.0642 4.1578 4.1578 4.1578 4.1578 4.5366 4.5366 4.5366 4.5366 4.6254 4.6254 4.6254 4.6254 4.8096 4.8096 4.8096 4.8096 5.0210 5.0210 5.0210 5.0210 5.3494 5.3494 5.3494 5.3494 5.4955 5.4955 5.4955 5.4955 5.6207 5.6207 5.6207 5.6207 5.9309 5.9309 5.9309 5.9309 6.0456 6.0456 6.0456 6.0456 6.4137 6.4137 6.4137 6.4137 6.5855 6.5855 6.5855 6.5855 6.6701 6.6701 6.6701 6.6701 6.9223 6.9223 6.9223 6.9223 6.9708 6.9708 6.9708 6.9708 7.2566 7.2566 7.2566 7.2566 7.3259 7.3259 7.3259 7.3259 8.0392 8.0392 8.0392 8.0392 9.0359 9.0359 9.0359 9.0359 9.2431 9.2431 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 0.1091 0.1091 0.1091 0.1091 0.0008 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5188 ( 7004 PWs) bands (ev): -2.0007 -2.0007 -2.0007 -2.0007 -1.0888 -1.0888 -1.0888 -1.0888 0.9236 0.9236 0.9236 0.9236 1.6305 1.6305 1.6305 1.6305 2.5935 2.5935 2.5935 2.5935 3.2471 3.2471 3.2471 3.2471 3.6143 3.6143 3.6143 3.6143 3.9893 3.9893 3.9893 3.9893 4.3696 4.3696 4.3696 4.3696 4.7686 4.7686 4.7686 4.7686 4.8958 4.8958 4.8958 4.8958 4.9073 4.9073 4.9073 4.9073 5.1452 5.1452 5.1452 5.1452 5.4491 5.4491 5.4491 5.4491 5.5361 5.5361 5.5361 5.5361 5.8010 5.8010 5.8010 5.8010 6.2434 6.2434 6.2434 6.2434 6.2927 6.2927 6.2927 6.2927 6.5934 6.5934 6.5934 6.5934 6.6606 6.6606 6.6606 6.6606 6.9046 6.9046 6.9046 6.9046 6.9503 6.9503 6.9503 6.9503 7.2835 7.2835 7.2835 7.2835 7.3684 7.3684 7.3684 7.3684 8.3525 8.3525 8.3525 8.3525 8.5381 8.5381 8.5381 8.5381 8.6122 8.6122 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 0.0168 0.0168 0.0168 0.0168 0.0000 0.0000 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 = 0.0000-0.5000 0.7782 ( 7008 PWs) bands (ev): -1.3895 -1.3895 -1.3895 -1.3895 -1.0014 -1.0014 -1.0014 -1.0014 1.1647 1.1647 1.1647 1.1647 1.3131 1.3131 1.3131 1.3131 2.5392 2.5392 2.5392 2.5392 3.0411 3.0411 3.0411 3.0411 3.4321 3.4321 3.4321 3.4321 3.7681 3.7681 3.7681 3.7681 4.3056 4.3056 4.3056 4.3056 4.5747 4.5747 4.5747 4.5747 4.8253 4.8253 4.8253 4.8253 4.8567 4.8567 4.8567 4.8567 5.1475 5.1475 5.1475 5.1475 5.2710 5.2710 5.2710 5.2710 5.5608 5.5608 5.5608 5.5608 5.6473 5.6473 5.6473 5.6473 6.1441 6.1441 6.1441 6.1441 6.1929 6.1929 6.1929 6.1929 6.7414 6.7414 6.7414 6.7414 6.8429 6.8429 6.8429 6.8429 6.9813 6.9813 6.9813 6.9813 7.0759 7.0759 7.0759 7.0759 7.5362 7.5362 7.5362 7.5362 7.5761 7.5761 7.5761 7.5761 7.9603 7.9603 7.9603 7.9603 8.0068 8.0068 8.0068 8.0068 8.6866 8.6866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6986 PWs) bands (ev): -2.8626 -2.8626 -2.1718 -2.1718 -1.7662 -1.7662 -1.2713 -1.2713 0.0820 0.0820 1.0790 1.0790 1.2530 1.2530 1.6437 1.6437 3.1350 3.1350 3.3972 3.3972 3.4394 3.4394 3.6264 3.6264 4.0963 4.0963 4.2295 4.2295 4.2482 4.2482 4.2692 4.2692 4.3318 4.3318 4.6269 4.6269 4.7164 4.7164 4.7900 4.7900 4.8355 4.8355 4.9088 4.9088 4.9203 4.9203 5.2229 5.2229 5.2559 5.2559 5.3636 5.3636 5.4225 5.4225 5.4506 5.4506 5.7882 5.7882 5.8103 5.8103 5.8362 5.8362 5.8652 5.8652 5.8859 5.8859 5.9272 5.9272 6.0955 6.0955 6.5704 6.5704 6.5752 6.5752 6.7142 6.7142 6.7366 6.7366 6.8654 6.8654 6.8757 6.8757 7.0503 7.0503 7.0574 7.0574 7.1408 7.1408 7.2764 7.2764 7.3244 7.3244 7.3685 7.3685 7.6931 7.6931 7.7029 7.7029 7.8503 7.8503 8.8221 8.8221 9.0198 9.0198 9.1214 9.1214 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 0.9984 0.9984 0.0278 0.0278 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 k = 0.2500 0.2500 0.2594 ( 7004 PWs) bands (ev): -2.6928 -2.6928 -2.0212 -2.0212 -1.6478 -1.6478 -1.1885 -1.1885 0.2239 0.2239 1.1511 1.1511 1.4006 1.4006 1.6928 1.6928 2.8454 2.8454 3.2234 3.2234 3.3850 3.3850 3.4889 3.4889 3.9283 3.9283 3.9790 3.9790 4.2124 4.2124 4.3179 4.3179 4.5178 4.5178 4.5728 4.5728 4.6150 4.6150 4.6363 4.6363 4.7238 4.7238 4.9566 4.9566 4.9830 4.9830 5.1583 5.1583 5.1888 5.1888 5.3329 5.3329 5.3853 5.3853 5.5410 5.5410 5.5836 5.5836 5.6546 5.6546 5.9201 5.9201 5.9627 5.9627 6.0410 6.0410 6.0442 6.0442 6.2970 6.2970 6.3897 6.3897 6.5558 6.5558 6.6039 6.6039 6.6732 6.6732 6.7423 6.7423 6.8561 6.8561 6.9451 6.9451 6.9800 6.9800 7.1398 7.1398 7.2097 7.2097 7.2651 7.2651 7.3472 7.3472 7.4366 7.4366 7.9766 7.9766 8.1756 8.1756 8.6642 8.6642 8.9707 8.9707 9.1520 9.1520 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 0.9985 0.9985 0.7936 0.7936 0.0615 0.0615 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5188 ( 7016 PWs) bands (ev): -2.2122 -2.2122 -1.6156 -1.6156 -1.3381 -1.3381 -1.0112 -1.0112 0.5886 0.5886 1.2193 1.2193 1.7111 1.7111 1.7602 1.7602 2.3068 2.3068 2.8881 2.8881 2.9405 2.9405 3.2363 3.2363 3.5339 3.5339 3.9024 3.9024 3.9254 3.9254 4.0816 4.0816 4.2348 4.2348 4.5975 4.5975 4.6132 4.6132 4.7648 4.7648 4.8066 4.8066 4.8342 4.8342 4.9790 4.9790 5.0159 5.0159 5.1044 5.1044 5.1541 5.1541 5.3590 5.3590 5.4011 5.4011 5.5198 5.5198 5.5349 5.5349 5.8306 5.8306 5.8829 5.8829 6.1767 6.1767 6.2298 6.2298 6.3315 6.3315 6.3840 6.3840 6.4877 6.4877 6.5847 6.5847 6.6493 6.6493 6.7197 6.7197 6.8008 6.8008 6.8290 6.8290 7.0199 7.0199 7.2095 7.2095 7.2253 7.2253 7.2779 7.2779 7.3801 7.3801 7.4071 7.4071 8.1794 8.1794 8.3504 8.3504 8.3909 8.3909 8.5525 8.5525 8.6217 8.6217 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 0.7966 0.7966 0.5502 0.5502 0.0250 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7782 ( 7010 PWs) bands (ev): -1.5440 -1.5440 -1.1655 -1.1655 -1.0254 -1.0254 -1.0186 -1.0186 0.8618 0.8618 1.0290 1.0290 1.5626 1.5626 1.8464 1.8464 1.9469 1.9469 2.7973 2.7973 2.9226 2.9226 2.9814 2.9814 3.4949 3.4949 3.5798 3.5798 3.6194 3.6194 4.0231 4.0231 4.1592 4.1592 4.3892 4.3892 4.5006 4.5006 4.5867 4.5867 4.6427 4.6427 4.7009 4.7009 4.9141 4.9141 5.0439 5.0439 5.0492 5.0492 5.1843 5.1843 5.2565 5.2565 5.3932 5.3932 5.4598 5.4598 5.5964 5.5964 5.6416 5.6416 5.7064 5.7064 5.9360 5.9360 6.0783 6.0783 6.2561 6.2561 6.5510 6.5510 6.5893 6.5893 6.6801 6.6801 6.7708 6.7708 6.7966 6.7966 6.8678 6.8678 7.1463 7.1463 7.2283 7.2283 7.2673 7.2673 7.4273 7.4273 7.4699 7.4699 7.5971 7.5971 7.6148 7.6148 7.8556 7.8556 7.8890 7.8890 8.1167 8.1167 8.1543 8.1543 8.5848 8.5848 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 0.9976 0.9976 0.4946 0.4946 0.0528 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6994 PWs) bands (ev): -2.5421 -2.5421 -2.5421 -2.5421 -1.5901 -1.5901 -1.5898 -1.5898 0.6613 0.6613 0.6623 0.6623 1.4636 1.4636 1.4640 1.4640 3.2144 3.2144 3.2194 3.2194 3.5499 3.5499 3.5570 3.5570 4.1430 4.1430 4.1469 4.1469 4.2496 4.2496 4.2505 4.2505 4.5119 4.5119 4.5251 4.5251 4.8013 4.8013 4.8078 4.8078 4.9311 4.9311 4.9374 4.9374 5.0209 5.0209 5.0331 5.0331 5.2017 5.2017 5.2029 5.2029 5.3812 5.3812 5.3841 5.3841 5.8230 5.8230 5.8253 5.8253 5.8717 5.8717 5.8724 5.8724 5.9938 5.9938 5.9964 5.9964 6.2779 6.2779 6.2811 6.2811 6.7336 6.7336 6.7356 6.7356 6.8421 6.8421 6.8440 6.8440 6.9633 6.9633 6.9735 6.9735 7.2129 7.2129 7.2200 7.2200 7.2424 7.2424 7.2436 7.2436 7.4545 7.4545 7.4546 7.4546 7.7118 7.7118 7.7126 7.7126 8.9680 8.9680 8.9884 8.9884 9.2581 9.2581 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 0.7521 0.7521 0.6438 0.6438 0.2579 0.2579 0.2414 0.2414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2594 ( 6982 PWs) bands (ev): -2.3799 -2.3799 -2.3798 -2.3798 -1.4815 -1.4815 -1.4812 -1.4812 0.7658 0.7658 0.7667 0.7667 1.5468 1.5468 1.5472 1.5472 3.0279 3.0279 3.0316 3.0316 3.4467 3.4467 3.4534 3.4534 3.8890 3.8890 3.8903 3.8903 4.2154 4.2154 4.2183 4.2183 4.6103 4.6103 4.6166 4.6166 4.6867 4.6867 4.6976 4.6976 4.8306 4.8306 4.8395 4.8395 5.0438 5.0438 5.0473 5.0473 5.2622 5.2622 5.2720 5.2720 5.4459 5.4459 5.4472 5.4472 5.7368 5.7368 5.7445 5.7445 5.8471 5.8471 5.8501 5.8501 6.0336 6.0336 6.0377 6.0377 6.3478 6.3478 6.3497 6.3497 6.5675 6.5675 6.5725 6.5725 6.7921 6.7921 6.7929 6.7929 6.9008 6.9008 6.9151 6.9151 7.0986 7.0986 7.1169 7.1169 7.2243 7.2243 7.2296 7.2296 7.3312 7.3312 7.3357 7.3357 8.0830 8.0830 8.0867 8.0867 8.8626 8.8626 8.8796 8.8796 9.1363 9.1363 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 0.9999 0.9999 0.9997 0.9997 0.5685 0.5685 0.4713 0.4713 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5188 ( 7008 PWs) bands (ev): -1.9285 -1.9285 -1.9285 -1.9285 -1.2113 -1.2113 -1.2111 -1.2111 0.9401 0.9401 0.9401 0.9401 1.7083 1.7083 1.7088 1.7088 2.6050 2.6050 2.6068 2.6068 3.1320 3.1320 3.1335 3.1335 3.6134 3.6134 3.6159 3.6159 3.9741 3.9741 3.9761 3.9761 4.4593 4.4593 4.4682 4.4682 4.7631 4.7631 4.7669 4.7669 4.8892 4.8892 4.8912 4.8912 4.9373 4.9373 4.9431 4.9431 5.0740 5.0740 5.0857 5.0857 5.4401 5.4401 5.4510 5.4510 5.6243 5.6243 5.6374 5.6374 5.7509 5.7509 5.7635 5.7635 6.1960 6.1960 6.2050 6.2050 6.3073 6.3073 6.3210 6.3210 6.4949 6.4949 6.5148 6.5148 6.7273 6.7273 6.7356 6.7356 6.8408 6.8408 6.8584 6.8584 7.1202 7.1202 7.1281 7.1281 7.2703 7.2703 7.2835 7.2835 7.3693 7.3693 7.3704 7.3704 8.4054 8.4054 8.4121 8.4121 8.5159 8.5159 8.5162 8.5162 8.6792 8.6793 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 0.9996 0.9996 0.9994 0.9994 0.0429 0.0429 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7782 ( 7018 PWs) bands (ev): -1.3498 -1.3498 -1.3497 -1.3497 -1.0147 -1.0147 -1.0146 -1.0146 0.8227 0.8227 0.8235 0.8235 1.6702 1.6702 1.6717 1.6717 2.4710 2.4710 2.4713 2.4713 3.1114 3.1114 3.1116 3.1116 3.3362 3.3362 3.3373 3.3373 3.8195 3.8195 3.8239 3.8239 4.3211 4.3211 4.3340 4.3340 4.5503 4.5503 4.5556 4.5556 4.7451 4.7451 4.7509 4.7509 4.8171 4.8171 4.8284 4.8284 5.1584 5.1584 5.1585 5.1585 5.3966 5.3966 5.4080 5.4080 5.5324 5.5324 5.5585 5.5585 5.6782 5.6782 5.6927 5.6927 5.9921 5.9921 5.9995 5.9995 6.3209 6.3209 6.3300 6.3300 6.6529 6.6529 6.6569 6.6569 6.7774 6.7774 6.7874 6.7874 7.0081 7.0081 7.0227 7.0227 7.3219 7.3219 7.3334 7.3334 7.4617 7.4617 7.4796 7.4796 7.5962 7.5962 7.5968 7.5968 7.9276 7.9276 7.9287 7.9287 8.1770 8.1770 8.1794 8.1794 8.6738 8.6740 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 0.0010 0.0010 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6920 PWs) bands (ev): -2.4295 -2.4295 -2.4295 -2.4295 -1.7947 -1.7947 -1.7946 -1.7946 0.9745 0.9745 0.9745 0.9745 1.2616 1.2616 1.2616 1.2616 3.1409 3.1409 3.1409 3.1409 3.5865 3.5865 3.5865 3.5865 4.1275 4.1275 4.1275 4.1275 4.2393 4.2393 4.2393 4.2393 4.6894 4.6894 4.6894 4.6894 4.8382 4.8382 4.8382 4.8382 4.8602 4.8602 4.8602 4.8602 5.0095 5.0095 5.0095 5.0095 5.1094 5.1094 5.1094 5.1094 5.3972 5.3972 5.3972 5.3972 5.8172 5.8172 5.8172 5.8172 5.8702 5.8702 5.8702 5.8702 6.1123 6.1123 6.1123 6.1123 6.1328 6.1328 6.1328 6.1328 6.7374 6.7374 6.7374 6.7374 6.9732 6.9732 6.9732 6.9732 6.9799 6.9799 6.9799 6.9799 7.1573 7.1573 7.1573 7.1573 7.4209 7.4209 7.4209 7.4209 7.4961 7.4961 7.4961 7.4961 7.7184 7.7184 7.7184 7.7184 8.7454 8.7454 8.7455 8.7455 8.9658 8.9658 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 0.9945 0.9945 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2594 ( 6980 PWs) bands (ev): -2.2684 -2.2684 -2.2683 -2.2683 -1.6753 -1.6753 -1.6752 -1.6752 1.0030 1.0030 1.0031 1.0031 1.4095 1.4095 1.4095 1.4095 3.0095 3.0095 3.0095 3.0095 3.4619 3.4619 3.4619 3.4619 3.8177 3.8177 3.8177 3.8177 4.1754 4.1754 4.1754 4.1754 4.6621 4.6621 4.6621 4.6621 4.7800 4.7800 4.7800 4.7800 4.9347 4.9347 4.9347 4.9347 5.0427 5.0427 5.0427 5.0427 5.1431 5.1431 5.1431 5.1431 5.5642 5.5642 5.5642 5.5642 5.6015 5.6015 5.6015 5.6015 5.8779 5.8779 5.8779 5.8779 6.0197 6.0197 6.0197 6.0197 6.3171 6.3171 6.3171 6.3171 6.5640 6.5640 6.5640 6.5640 6.8959 6.8959 6.8959 6.8959 6.9066 6.9066 6.9066 6.9066 7.1765 7.1765 7.1765 7.1765 7.2397 7.2397 7.2397 7.2397 7.3423 7.3423 7.3423 7.3423 8.1702 8.1702 8.1702 8.1702 8.6840 8.6840 8.6840 8.6840 8.9324 8.9324 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 0.9779 0.9779 0.9779 0.9779 0.2983 0.2983 0.2982 0.2982 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5188 ( 7012 PWs) bands (ev): -1.8252 -1.8252 -1.8251 -1.8251 -1.3618 -1.3618 -1.3618 -1.3618 0.9599 0.9599 0.9599 0.9599 1.7670 1.7670 1.7670 1.7670 2.7676 2.7676 2.7676 2.7676 2.8552 2.8552 2.8552 2.8552 3.7753 3.7753 3.7753 3.7753 3.8050 3.8050 3.8050 3.8050 4.6513 4.6513 4.6513 4.6513 4.7578 4.7578 4.7578 4.7578 4.8526 4.8526 4.8526 4.8526 4.9132 4.9132 4.9132 4.9132 5.0288 5.0288 5.0288 5.0288 5.5038 5.5038 5.5038 5.5038 5.6695 5.6695 5.6695 5.6695 5.7244 5.7244 5.7244 5.7244 6.1483 6.1483 6.1483 6.1483 6.3606 6.3606 6.3606 6.3606 6.4707 6.4707 6.4707 6.4707 6.6597 6.6597 6.6597 6.6597 6.9655 6.9655 6.9655 6.9655 7.2108 7.2108 7.2108 7.2108 7.2837 7.2837 7.2837 7.2837 7.3429 7.3429 7.3430 7.3430 8.4624 8.4624 8.4624 8.4624 8.5714 8.5714 8.5714 8.5714 8.7866 8.7866 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 0.7799 0.7799 0.7798 0.7798 0.0165 0.0165 0.0165 0.0165 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7782 ( 7036 PWs) bands (ev): -1.3016 -1.3016 -1.3016 -1.3016 -1.0360 -1.0360 -1.0359 -1.0359 0.6602 0.6602 0.6602 0.6602 1.8060 1.8060 1.8061 1.8061 2.6092 2.6092 2.6092 2.6092 2.8382 2.8382 2.8382 2.8382 3.6127 3.6127 3.6127 3.6127 3.6343 3.6343 3.6344 3.6344 4.4681 4.4681 4.4681 4.4681 4.5489 4.5489 4.5489 4.5489 4.6692 4.6692 4.6692 4.6692 4.7009 4.7009 4.7009 4.7009 5.2097 5.2097 5.2097 5.2097 5.4670 5.4670 5.4671 5.4671 5.5527 5.5527 5.5527 5.5527 5.7824 5.7824 5.7825 5.7825 5.8729 5.8729 5.8729 5.8729 6.3608 6.3608 6.3608 6.3608 6.6424 6.6424 6.6424 6.6424 6.7007 6.7007 6.7007 6.7007 7.2167 7.2167 7.2167 7.2167 7.2584 7.2584 7.2584 7.2584 7.5560 7.5560 7.5560 7.5560 7.6058 7.6058 7.6059 7.6059 7.9192 7.9192 7.9192 7.9192 8.3757 8.3757 8.3757 8.3757 8.7073 8.7073 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 0.6976 0.6976 0.6976 0.6976 0.0969 0.0969 0.0968 0.0968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.0000 ( 6986 PWs) bands (ev): -2.8626 -2.8626 -2.1718 -2.1718 -1.7661 -1.7661 -1.2713 -1.2713 0.0820 0.0820 1.0790 1.0790 1.2530 1.2530 1.6437 1.6437 3.1350 3.1350 3.3972 3.3972 3.4394 3.4394 3.6264 3.6264 4.0963 4.0963 4.2295 4.2295 4.2482 4.2482 4.2693 4.2693 4.3318 4.3318 4.6269 4.6269 4.7164 4.7164 4.7900 4.7900 4.8355 4.8355 4.9089 4.9089 4.9203 4.9203 5.2229 5.2229 5.2559 5.2559 5.3636 5.3636 5.4225 5.4225 5.4506 5.4506 5.7882 5.7882 5.8103 5.8103 5.8362 5.8362 5.8652 5.8652 5.8859 5.8859 5.9272 5.9272 6.0955 6.0955 6.5704 6.5704 6.5751 6.5751 6.7142 6.7142 6.7366 6.7366 6.8654 6.8654 6.8757 6.8757 7.0503 7.0503 7.0574 7.0574 7.1408 7.1408 7.2764 7.2764 7.3244 7.3244 7.3685 7.3685 7.6931 7.6931 7.7029 7.7029 7.8503 7.8503 8.8221 8.8221 9.0198 9.0198 9.1214 9.1214 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 0.9984 0.9984 0.0278 0.0278 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 k =-0.2500 0.2500-0.2594 ( 7004 PWs) bands (ev): -2.6928 -2.6928 -2.0213 -2.0213 -1.6478 -1.6478 -1.1885 -1.1885 0.2239 0.2239 1.1511 1.1511 1.4006 1.4006 1.6928 1.6928 2.8454 2.8454 3.2234 3.2234 3.3849 3.3849 3.4889 3.4889 3.9283 3.9283 3.9790 3.9790 4.2124 4.2124 4.3179 4.3179 4.5177 4.5177 4.5728 4.5728 4.6150 4.6150 4.6363 4.6363 4.7238 4.7238 4.9566 4.9566 4.9830 4.9830 5.1583 5.1583 5.1888 5.1888 5.3329 5.3329 5.3853 5.3853 5.5410 5.5410 5.5836 5.5836 5.6547 5.6547 5.9201 5.9201 5.9627 5.9627 6.0410 6.0410 6.0442 6.0442 6.2970 6.2970 6.3897 6.3897 6.5558 6.5558 6.6039 6.6039 6.6732 6.6732 6.7423 6.7423 6.8561 6.8561 6.9451 6.9451 6.9800 6.9800 7.1398 7.1398 7.2097 7.2097 7.2651 7.2651 7.3472 7.3472 7.4366 7.4366 7.9766 7.9766 8.1756 8.1756 8.6642 8.6642 8.9707 8.9707 9.1520 9.1520 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 0.9985 0.9985 0.7936 0.7936 0.0615 0.0615 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.5188 ( 7016 PWs) bands (ev): -2.2122 -2.2122 -1.6157 -1.6157 -1.3380 -1.3380 -1.0112 -1.0112 0.5886 0.5886 1.2193 1.2193 1.7111 1.7111 1.7602 1.7602 2.3069 2.3069 2.8881 2.8881 2.9405 2.9405 3.2363 3.2363 3.5339 3.5339 3.9024 3.9024 3.9254 3.9254 4.0816 4.0816 4.2348 4.2348 4.5975 4.5975 4.6132 4.6132 4.7648 4.7648 4.8066 4.8066 4.8342 4.8342 4.9790 4.9790 5.0159 5.0159 5.1044 5.1044 5.1541 5.1541 5.3590 5.3590 5.4011 5.4011 5.5198 5.5198 5.5349 5.5349 5.8306 5.8306 5.8829 5.8829 6.1767 6.1767 6.2298 6.2298 6.3315 6.3315 6.3840 6.3840 6.4877 6.4877 6.5847 6.5847 6.6493 6.6493 6.7197 6.7197 6.8008 6.8008 6.8290 6.8290 7.0199 7.0199 7.2095 7.2095 7.2253 7.2253 7.2779 7.2779 7.3801 7.3801 7.4071 7.4071 8.1794 8.1794 8.3504 8.3504 8.3909 8.3909 8.5525 8.5525 8.6217 8.6217 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 0.7966 0.7966 0.5501 0.5501 0.0250 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.7782 ( 7010 PWs) bands (ev): -1.5440 -1.5440 -1.1656 -1.1656 -1.0254 -1.0254 -1.0185 -1.0185 0.8618 0.8618 1.0289 1.0289 1.5626 1.5626 1.8463 1.8463 1.9469 1.9469 2.7973 2.7973 2.9226 2.9226 2.9814 2.9814 3.4949 3.4949 3.5798 3.5798 3.6194 3.6194 4.0231 4.0231 4.1592 4.1592 4.3892 4.3892 4.5006 4.5006 4.5867 4.5867 4.6427 4.6427 4.7009 4.7009 4.9141 4.9141 5.0439 5.0439 5.0492 5.0492 5.1843 5.1843 5.2565 5.2565 5.3932 5.3932 5.4598 5.4598 5.5964 5.5964 5.6416 5.6416 5.7064 5.7064 5.9360 5.9360 6.0783 6.0783 6.2561 6.2561 6.5510 6.5510 6.5894 6.5894 6.6801 6.6801 6.7708 6.7708 6.7966 6.7966 6.8678 6.8678 7.1463 7.1463 7.2283 7.2283 7.2673 7.2673 7.4273 7.4273 7.4699 7.4699 7.5971 7.5971 7.6148 7.6148 7.8556 7.8556 7.8890 7.8890 8.1167 8.1167 8.1543 8.1543 8.5848 8.5848 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 0.9976 0.9976 0.4946 0.4946 0.0528 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2280 ev ! total energy = -540.27102303 Ry Harris-Foulkes estimate = -540.27102303 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -125.37616402 Ry hartree contribution = 146.87751386 Ry xc contribution = -268.20164824 Ry ewald contribution = -293.56930171 Ry smearing contrib. (-TS) = -0.00142291 Ry convergence has been achieved in 15 iterations Writing output data file FeB.save init_run : 6.30s CPU 6.42s WALL ( 1 calls) electrons : 176.74s CPU 179.43s WALL ( 1 calls) Called by init_run: wfcinit : 5.92s CPU 5.98s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 154.16s CPU 155.68s WALL ( 15 calls) sum_band : 20.46s CPU 21.11s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.13s WALL ( 16 calls) newd : 1.91s CPU 2.45s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.50s WALL ( 868 calls) cegterg : 146.22s CPU 147.51s WALL ( 420 calls) Called by sum_band: sum_band:bec : 4.51s CPU 4.50s WALL ( 420 calls) addusdens : 0.66s CPU 1.11s WALL ( 15 calls) Called by *egterg: h_psi : 75.90s CPU 76.82s WALL ( 1689 calls) s_psi : 26.81s CPU 26.84s WALL ( 1689 calls) g_psi : 0.20s CPU 0.19s WALL ( 1241 calls) cdiaghg : 31.29s CPU 31.82s WALL ( 1661 calls) cegterg:over : 5.97s CPU 5.97s WALL ( 1241 calls) cegterg:upda : 4.60s CPU 4.57s WALL ( 1241 calls) cegterg:last : 1.72s CPU 1.70s WALL ( 420 calls) cdiaghg:chol : 1.92s CPU 1.94s WALL ( 1661 calls) cdiaghg:inve : 1.36s CPU 1.46s WALL ( 1661 calls) cdiaghg:para : 2.56s CPU 2.58s WALL ( 3322 calls) Called by h_psi: h_psi:vloc : 52.93s CPU 53.73s WALL ( 1689 calls) h_psi:vnl : 22.62s CPU 22.76s WALL ( 1689 calls) add_vuspsi : 12.10s CPU 12.09s WALL ( 1689 calls) General routines calbec : 14.31s CPU 14.48s WALL ( 2109 calls) fft : 0.28s CPU 0.29s WALL ( 480 calls) ffts : 0.04s CPU 0.02s WALL ( 124 calls) fftw : 57.12s CPU 57.99s WALL ( 584400 calls) interpolate : 0.10s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 23.06s CPU 23.58s WALL ( 585004 calls) PWSCF : 3m 7.77s CPU 3m11.93s WALL This run was terminated on: 14:26:14 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=