Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:34 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 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 35 27 8 1281 866 140 Max 36 28 9 1290 881 143 Sum 1295 1001 299 46347 31499 5083 bravais-lattice index = 14 lattice parameter (alat) = 6.3249 a.u. unit-cell volume = 748.4241 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 6.324913 celldm(2)= 1.707798 celldm(3)= 1.731999 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 1.707798 0.000000 ) a(3) = ( 0.000000 0.000000 1.731999 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.585549 -0.000000 ) b(3) = ( 0.000000 0.000000 0.577368 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8538990 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8659994 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8538990 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8659994 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8538990 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8659994 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8538990 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8659994 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 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 0.1443419), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2886838), wk = 0.0089286 k( 4) = ( 0.0000000 0.1463873 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1463873 0.1443419), wk = 0.0357143 k( 6) = ( 0.0000000 0.1463873 -0.2886838), wk = 0.0178571 k( 7) = ( 0.0000000 -0.2927747 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.2927747 0.1443419), wk = 0.0178571 k( 9) = ( 0.0000000 -0.2927747 -0.2886838), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1443419), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2886838), wk = 0.0178571 k( 13) = ( 0.1428571 0.1463873 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1463873 0.1443419), wk = 0.0714286 k( 15) = ( 0.1428571 0.1463873 -0.2886838), wk = 0.0357143 k( 16) = ( 0.1428571 -0.2927747 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.2927747 0.1443419), wk = 0.0357143 k( 18) = ( 0.1428571 -0.2927747 -0.2886838), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1443419), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2886838), wk = 0.0178571 k( 22) = ( 0.2857143 0.1463873 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1463873 0.1443419), wk = 0.0714286 k( 24) = ( 0.2857143 0.1463873 -0.2886838), wk = 0.0357143 k( 25) = ( 0.2857143 -0.2927747 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.2927747 0.1443419), wk = 0.0357143 k( 27) = ( 0.2857143 -0.2927747 -0.2886838), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1443419), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2886838), wk = 0.0178571 k( 31) = ( 0.4285714 0.1463873 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1463873 0.1443419), wk = 0.0714286 k( 33) = ( 0.4285714 0.1463873 -0.2886838), wk = 0.0357143 k( 34) = ( 0.4285714 -0.2927747 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.2927747 0.1443419), wk = 0.0357143 k( 36) = ( 0.4285714 -0.2927747 -0.2886838), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0714286 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0714286 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0714286 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 46347 G-vectors FFT dimensions: ( 32, 54, 54) Smooth grid: 31499 G-vectors FFT dimensions: ( 27, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 248, 68) NL pseudopotentials 0.51 Mb ( 124, 272) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1290) G-vector shells 0.01 Mb ( 663) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 248, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.56 Mb ( 272, 2, 68) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 55.99773, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 30.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.9 total cpu time spent up to now is 17.4 secs total energy = -328.74774656 Ry Harris-Foulkes estimate = -328.77844637 Ry estimated scf accuracy < 0.10258244 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -328.74953435 Ry Harris-Foulkes estimate = -328.76597579 Ry estimated scf accuracy < 0.02932414 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29.5 secs total energy = -328.74085684 Ry Harris-Foulkes estimate = -328.77607967 Ry estimated scf accuracy < 0.11898799 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.1 total cpu time spent up to now is 35.8 secs total energy = -328.75984047 Ry Harris-Foulkes estimate = -328.76277279 Ry estimated scf accuracy < 0.01121592 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -328.76103859 Ry Harris-Foulkes estimate = -328.76111307 Ry estimated scf accuracy < 0.00030845 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 4.3 total cpu time spent up to now is 48.9 secs total energy = -328.76126228 Ry Harris-Foulkes estimate = -328.76128010 Ry estimated scf accuracy < 0.00008303 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.1 total cpu time spent up to now is 53.2 secs total energy = -328.76126011 Ry Harris-Foulkes estimate = -328.76126625 Ry estimated scf accuracy < 0.00002403 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 58.6 secs total energy = -328.76126384 Ry Harris-Foulkes estimate = -328.76126388 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 4.6 total cpu time spent up to now is 67.7 secs total energy = -328.76126415 Ry Harris-Foulkes estimate = -328.76126426 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 74.3 secs total energy = -328.76126420 Ry Harris-Foulkes estimate = -328.76126421 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 2.5 total cpu time spent up to now is 79.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3921 PWs) bands (ev): -4.7191 -4.7191 -2.8859 -2.8859 -2.8369 -2.8369 -2.4521 -2.4521 3.2828 3.2828 3.4931 3.4931 5.1634 5.1634 5.8627 5.8627 6.0764 6.0764 6.7829 6.7829 6.9790 6.9790 7.0782 7.0782 7.6600 7.6600 8.6459 8.6459 8.6886 8.6886 8.8669 8.8669 9.1248 9.1248 9.2755 9.2755 9.5496 9.5496 9.6228 9.6228 9.7795 9.7795 9.9059 9.9059 9.9886 9.9886 10.4399 10.4399 10.6056 10.6056 10.6092 10.6092 10.6605 10.6605 10.7557 10.7557 11.1095 11.1095 11.2187 11.2187 11.4697 11.4697 11.6708 11.6708 12.2317 12.2317 13.0717 13.0717 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 0.4204 0.4204 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1443 ( 3962 PWs) bands (ev): -4.5270 -4.5270 -3.2859 -3.2859 -2.8020 -2.8020 -2.4288 -2.4288 3.4065 3.4065 4.2561 4.2561 5.0211 5.0211 5.4324 5.4324 6.4978 6.4978 6.8576 6.8576 6.9317 6.9317 6.9895 6.9895 7.7298 7.7298 7.8528 7.8528 8.3919 8.3919 8.6480 8.6480 8.7859 8.7859 8.8700 8.8700 9.6438 9.6438 9.8439 9.8439 10.0567 10.0567 10.1091 10.1091 10.3033 10.3033 10.3157 10.3157 10.4490 10.4490 10.5483 10.5483 10.7440 10.7440 10.9154 10.9154 11.2381 11.2381 11.2937 11.2937 11.4020 11.4020 11.8466 11.8466 12.0374 12.0374 13.0141 13.0155 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2887 ( 3956 PWs) bands (ev): -3.9944 -3.9944 -3.9944 -3.9944 -2.5977 -2.5977 -2.5977 -2.5977 4.0538 4.0538 4.0538 4.0538 5.7551 5.7551 5.7551 5.7551 6.1806 6.1806 6.1806 6.1806 6.9681 6.9681 6.9681 6.9681 7.5651 7.5651 7.5651 7.5651 8.0339 8.0339 8.0339 8.0339 8.9150 8.9150 8.9150 8.9150 9.9007 9.9007 9.9007 9.9007 10.0001 10.0001 10.0001 10.0001 10.3290 10.3290 10.3290 10.3290 10.4096 10.4096 10.4096 10.4096 11.1817 11.1817 11.1817 11.1817 11.2864 11.2864 11.2864 11.2864 11.4624 11.4624 11.4624 11.4624 12.5747 12.5747 12.5747 12.5747 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 0.0036 0.0036 0.0036 0.0036 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 0.1464-0.0000 ( 3935 PWs) bands (ev): -4.5250 -4.5250 -3.3100 -3.3100 -2.7118 -2.7118 -2.4889 -2.4889 3.5399 3.5399 3.9581 3.9581 4.5418 4.5418 6.0339 6.0339 6.4753 6.4753 6.8269 6.8269 7.2071 7.2071 7.2275 7.2275 7.4390 7.4390 7.6372 7.6372 8.4123 8.4123 8.5408 8.5408 8.9087 8.9087 9.5268 9.5268 9.6619 9.6619 9.7121 9.7121 10.0301 10.0301 10.0791 10.0791 10.1633 10.1633 10.5799 10.5799 10.6080 10.6080 10.6692 10.6692 10.7732 10.7732 10.7847 10.7847 10.8522 10.8522 11.4878 11.4878 11.6146 11.6146 11.7613 11.7613 12.3760 12.3760 12.6930 12.6930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1464 0.1443 ( 3928 PWs) bands (ev): -4.3425 -4.3425 -3.3095 -3.3095 -2.9986 -2.9986 -2.5485 -2.5485 3.9173 3.9173 4.2788 4.2788 4.7177 4.7177 5.8417 5.8417 6.6483 6.6483 6.8941 6.8941 6.9056 6.9056 7.1678 7.1678 7.2599 7.2599 7.5596 7.5596 7.9434 7.9434 8.3140 8.3140 8.9736 8.9736 9.4242 9.4242 9.7005 9.7005 9.8793 9.8793 10.0222 10.0222 10.1076 10.1076 10.3046 10.3046 10.4151 10.4151 10.4372 10.4372 10.6322 10.6322 10.6971 10.6971 11.0369 11.0369 11.0626 11.0626 11.4472 11.4472 11.5472 11.5472 11.6298 11.6298 12.2415 12.2415 12.7494 12.7494 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 0.9934 0.9934 0.9579 0.9579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1464-0.2887 ( 3946 PWs) bands (ev): -3.8454 -3.8454 -3.8454 -3.8454 -2.8311 -2.8311 -2.8311 -2.8311 4.4017 4.4017 4.4017 4.4017 5.5654 5.5654 5.5654 5.5654 6.3219 6.3219 6.3219 6.3219 7.0564 7.0564 7.0564 7.0564 7.3553 7.3553 7.3553 7.3553 7.8798 7.8798 7.8798 7.8798 9.1529 9.1529 9.1529 9.1529 9.8665 9.8665 9.8665 9.8665 9.9529 9.9529 9.9529 9.9529 10.3705 10.3705 10.3705 10.3705 10.4510 10.4510 10.4510 10.4510 11.1480 11.1480 11.1480 11.1480 11.3449 11.3449 11.3449 11.3449 11.4287 11.4287 11.4287 11.4287 12.3383 12.3383 12.3383 12.3383 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 0.0412 0.0412 0.0412 0.0412 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 = 0.0000-0.2928 0.0000 ( 3920 PWs) bands (ev): -3.9917 -3.9917 -3.9917 -3.9917 -2.5896 -2.5896 -2.5896 -2.5896 3.8511 3.8511 3.8511 3.8511 5.4830 5.4830 5.4830 5.4830 6.6584 6.6584 6.6584 6.6584 7.0644 7.0644 7.0644 7.0644 7.7009 7.7009 7.7009 7.7009 7.7724 7.7724 7.7724 7.7724 9.3810 9.3810 9.3810 9.3810 9.9432 9.9432 9.9432 9.9432 10.0565 10.0565 10.0565 10.0565 10.2750 10.2750 10.2750 10.2750 10.6427 10.6427 10.6427 10.6427 10.8129 10.8129 10.8129 10.8129 11.5445 11.5445 11.5445 11.5445 11.9409 11.9409 11.9409 11.9409 12.2313 12.2313 12.2313 12.2313 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 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 = 0.0000-0.2928 0.1443 ( 3936 PWs) bands (ev): -3.8440 -3.8440 -3.8440 -3.8440 -2.8275 -2.8275 -2.8275 -2.8275 4.2665 4.2665 4.2665 4.2665 5.4622 5.4622 5.4622 5.4622 6.5506 6.5506 6.5506 6.5506 7.1209 7.1209 7.1209 7.1209 7.4685 7.4685 7.4685 7.4685 7.7343 7.7343 7.7343 7.7343 9.3481 9.3481 9.3481 9.3481 9.9093 9.9093 9.9093 9.9093 9.9984 9.9984 9.9984 9.9984 10.3903 10.3903 10.3903 10.3903 10.5860 10.5860 10.5860 10.5860 10.6947 10.6947 10.6947 10.6947 11.5870 11.5870 11.5870 11.5870 11.7311 11.7311 11.7311 11.7311 12.2796 12.2796 12.2796 12.2796 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 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 = 0.0000-0.2928-0.2887 ( 3932 PWs) bands (ev): -3.5744 -3.5744 -3.5744 -3.5744 -3.1818 -3.1818 -3.1818 -3.1818 5.0057 5.0057 5.0057 5.0057 5.1925 5.1925 5.1925 5.1925 6.2849 6.2849 6.2849 6.2849 7.1897 7.1897 7.1897 7.1897 7.3404 7.3404 7.3404 7.3404 7.6838 7.6838 7.6838 7.6838 9.3353 9.3353 9.3353 9.3353 9.8298 9.8298 9.8298 9.8298 9.9181 9.9181 9.9181 9.9181 10.4123 10.4123 10.4123 10.4123 10.4388 10.4388 10.4388 10.4388 11.0205 11.0205 11.0205 11.0205 11.1368 11.1368 11.1368 11.1368 11.8671 11.8671 11.8671 11.8671 12.1519 12.1519 12.1519 12.1519 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 0.9980 0.9980 0.9980 0.9980 0.0891 0.0891 0.0891 0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3947 PWs) bands (ev): -4.5287 -4.5287 -2.8035 -2.8035 -2.7553 -2.7553 -2.3960 -2.3960 3.5086 3.5086 3.6648 3.6648 5.1792 5.1792 5.9125 5.9125 6.1589 6.1589 6.4308 6.4308 6.6414 6.6414 6.6708 6.6708 7.0101 7.0101 8.0223 8.0223 8.3481 8.3481 8.4234 8.4234 8.9647 8.9647 9.4314 9.4314 9.6168 9.6168 9.9014 9.9014 9.9350 9.9350 10.1049 10.1049 10.1210 10.1210 10.4667 10.4667 10.5304 10.5304 10.7056 10.7056 10.7332 10.7332 10.9652 10.9652 11.1400 11.1400 11.2013 11.2013 11.5755 11.5755 11.8617 11.8617 12.0549 12.0549 12.5780 12.5780 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 0.0714 0.0714 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1443 ( 3933 PWs) bands (ev): -4.3431 -4.3431 -3.1634 -3.1634 -2.7269 -2.7269 -2.3854 -2.3854 3.6339 3.6339 4.3732 4.3732 5.1821 5.1821 5.3593 5.3593 6.3857 6.3857 6.4717 6.4717 6.5662 6.5662 6.9000 6.9000 7.0603 7.0603 7.2266 7.2266 8.0287 8.0287 8.2698 8.2698 8.8799 8.8799 9.3186 9.3186 9.8198 9.8198 9.8541 9.8541 10.0436 10.0436 10.2192 10.2192 10.3070 10.3070 10.3966 10.3966 10.5566 10.5566 10.5856 10.5856 10.8437 10.8437 11.0949 11.0949 11.0973 11.0973 11.3402 11.3402 11.5317 11.5317 12.0281 12.0281 12.0891 12.0891 12.5592 12.5592 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 0.6801 0.6801 0.6398 0.6398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2887 ( 3946 PWs) bands (ev): -3.8318 -3.8318 -3.8318 -3.8318 -2.5413 -2.5413 -2.5412 -2.5412 4.2643 4.2643 4.2659 4.2659 5.7669 5.7669 5.7677 5.7677 5.8525 5.8525 5.8580 5.8580 6.6848 6.6848 6.6871 6.6871 7.2563 7.2563 7.2772 7.2772 7.5874 7.5874 7.5991 7.5991 9.0813 9.0813 9.0952 9.0952 9.9431 9.9431 9.9680 9.9680 10.1967 10.1967 10.2068 10.2068 10.3228 10.3228 10.3514 10.3514 10.4830 10.4830 10.4877 10.4877 11.0169 11.0169 11.0651 11.0651 11.4183 11.4183 11.4321 11.4321 11.6921 11.6921 11.7068 11.7068 12.3946 12.3946 12.4224 12.4224 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 0.9985 0.9985 0.9500 0.9500 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 = 0.1429 0.1464-0.0000 ( 3942 PWs) bands (ev): -4.3426 -4.3426 -3.1945 -3.1945 -2.6394 -2.6394 -2.4310 -2.4310 3.7359 3.7359 4.1103 4.1103 4.6703 4.6703 5.9396 5.9396 6.4752 6.4752 6.4899 6.4899 6.5112 6.5112 6.9093 6.9093 7.1687 7.1687 7.3640 7.3640 7.9543 7.9543 8.1504 8.1504 9.4182 9.4182 9.5434 9.5434 9.6200 9.6200 9.7582 9.7582 9.9576 9.9576 10.1261 10.1261 10.2508 10.2508 10.5112 10.5112 10.6115 10.6115 10.7224 10.7224 10.8592 10.8592 10.8989 10.8989 10.9605 10.9605 11.2940 11.2940 11.7207 11.7207 11.8756 11.8756 11.9920 11.9920 12.3360 12.3360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1464 0.1443 ( 3930 PWs) bands (ev): -4.1669 -4.1669 -3.1921 -3.1921 -2.8988 -2.8988 -2.4918 -2.4918 4.0804 4.0804 4.4006 4.4006 4.7431 4.7431 5.8776 5.8776 6.4045 6.4045 6.4719 6.4719 6.5751 6.5751 6.8942 6.8942 7.0565 7.0565 7.1364 7.1364 7.7006 7.7006 8.0677 8.0677 9.2577 9.2577 9.4529 9.4529 9.6711 9.6711 9.7791 9.7791 9.9485 9.9485 10.1485 10.1485 10.3178 10.3178 10.5155 10.5155 10.5804 10.5804 10.7226 10.7226 10.8522 10.8522 10.9668 10.9668 11.1491 11.1491 11.2429 11.2429 11.6445 11.6445 11.7635 11.7635 12.1577 12.1577 12.2353 12.2353 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 0.0381 0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1464-0.2887 ( 3930 PWs) bands (ev): -3.6918 -3.6918 -3.6918 -3.6918 -2.7501 -2.7501 -2.7501 -2.7501 4.5002 4.5002 4.5008 4.5008 5.4827 5.4827 5.4842 5.4842 6.0826 6.0826 6.0847 6.0847 6.8635 6.8635 6.8707 6.8707 7.2477 7.2477 7.2591 7.2591 7.4426 7.4426 7.4437 7.4437 9.3166 9.3166 9.3412 9.3412 9.6908 9.6908 9.6963 9.6963 10.0737 10.0737 10.0855 10.0855 10.3334 10.3334 10.3493 10.3493 10.6046 10.6046 10.6049 10.6049 11.0984 11.0984 11.1220 11.1220 11.2636 11.2636 11.2938 11.2938 11.6074 11.6074 11.6152 11.6152 12.1764 12.1764 12.2137 12.2137 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 0.6214 0.6214 0.2239 0.2239 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 = 0.1429-0.2928 0.0000 ( 3940 PWs) bands (ev): -3.8347 -3.8347 -3.8344 -3.8344 -2.5272 -2.5272 -2.5239 -2.5239 4.0488 4.0488 4.0523 4.0523 5.4446 5.4446 5.4451 5.4451 6.2828 6.2828 6.3048 6.3048 6.7518 6.7518 6.7596 6.7596 7.4222 7.4222 7.4245 7.4245 7.6245 7.6245 7.6313 7.6313 9.5366 9.5366 9.5503 9.5503 9.7472 9.7472 9.7580 9.7580 10.0847 10.0847 10.1001 10.1001 10.4004 10.4004 10.4064 10.4064 10.6075 10.6075 10.6437 10.6437 10.8207 10.8207 10.8262 10.8262 11.2762 11.2762 11.2912 11.2912 11.8323 11.8323 11.8642 11.8642 12.1283 12.1283 12.1509 12.1509 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 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 = 0.1429-0.2928 0.1443 ( 3926 PWs) bands (ev): -3.6943 -3.6943 -3.6943 -3.6943 -2.7427 -2.7427 -2.7403 -2.7403 4.3684 4.3684 4.3701 4.3701 5.3759 5.3759 5.3761 5.3761 6.3307 6.3307 6.3466 6.3466 6.8039 6.8039 6.8046 6.8046 7.2624 7.2624 7.2732 7.2732 7.5779 7.5779 7.5936 7.5936 9.4877 9.4877 9.4973 9.4973 9.7026 9.7026 9.7173 9.7173 9.9648 9.9648 9.9890 9.9890 10.4310 10.4310 10.4324 10.4324 10.6294 10.6294 10.6598 10.6598 10.8066 10.8066 10.8225 10.8225 11.3357 11.3357 11.3384 11.3384 11.5895 11.5895 11.6064 11.6064 12.2348 12.2348 12.2601 12.2601 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 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 = 0.1429-0.2928-0.2887 ( 3932 PWs) bands (ev): -3.4409 -3.4409 -3.4409 -3.4409 -3.0669 -3.0669 -3.0669 -3.0669 4.9831 4.9831 4.9831 4.9831 5.0104 5.0104 5.0104 5.0104 6.3355 6.3355 6.3355 6.3355 6.9045 6.9045 6.9045 6.9045 7.2529 7.2529 7.2529 7.2529 7.4077 7.4077 7.4077 7.4077 9.4920 9.4920 9.4920 9.4920 9.6561 9.6561 9.6561 9.6561 9.8145 9.8145 9.8145 9.8145 10.3799 10.3799 10.3799 10.3799 10.6513 10.6513 10.6513 10.6513 11.0180 11.0180 11.0180 11.0180 11.2072 11.2072 11.2072 11.2072 11.4696 11.4696 11.4696 11.4696 12.3025 12.3025 12.3025 12.3025 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 0.9984 0.9984 0.9984 0.9984 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3948 PWs) bands (ev): -3.9958 -3.9958 -2.6022 -2.6022 -2.5615 -2.5615 -2.3488 -2.3488 4.0621 4.0621 4.1148 4.1148 5.1709 5.1709 5.1903 5.1903 5.8124 5.8124 5.9441 5.9441 6.3918 6.3918 6.4190 6.4190 6.4237 6.4237 6.8436 6.8436 7.5805 7.5805 7.6179 7.6179 9.0691 9.0691 9.6201 9.6201 9.9001 9.9001 9.9747 9.9747 10.0777 10.0777 10.1054 10.1054 10.2192 10.2192 10.2394 10.2394 10.5101 10.5101 10.8011 10.8011 10.8235 10.8235 11.2712 11.2712 11.3780 11.3780 11.4907 11.4907 11.5425 11.5425 11.7011 11.7011 12.0609 12.0609 12.3636 12.3636 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 0.0000 0.0000 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 = 0.2857-0.0000 0.1443 ( 3945 PWs) bands (ev): -3.8329 -3.8329 -2.8582 -2.8582 -2.5535 -2.5535 -2.3463 -2.3463 4.2149 4.2149 4.3307 4.3307 5.1109 5.1109 5.3441 5.3441 5.5734 5.5734 5.8130 5.8130 5.9960 5.9960 6.5471 6.5471 6.5920 6.5920 6.9938 6.9938 7.4435 7.4435 7.8148 7.8148 8.8425 8.8425 9.4633 9.4633 9.7387 9.7387 9.9621 9.9621 10.1950 10.1950 10.2359 10.2359 10.3073 10.3073 10.4490 10.4490 10.5434 10.5434 10.7929 10.7929 10.8397 10.8397 11.0240 11.0240 11.2652 11.2652 11.5468 11.5468 11.7423 11.7423 11.8245 11.8245 11.9833 11.9833 12.2266 12.2266 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 0.9974 0.9974 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 = 0.2857-0.0000-0.2887 ( 3950 PWs) bands (ev): -3.3952 -3.3952 -3.3950 -3.3950 -2.4398 -2.4398 -2.4395 -2.4395 4.6645 4.6645 4.6701 4.6701 4.8544 4.8544 4.8575 4.8575 5.4917 5.4917 5.4927 5.4927 6.5865 6.5865 6.5878 6.5878 6.9591 6.9591 6.9682 6.9682 7.3234 7.3234 7.3351 7.3351 9.0019 9.0019 9.0054 9.0054 9.8647 9.8647 9.8956 9.8956 10.2980 10.2980 10.3159 10.3159 10.4441 10.4441 10.4459 10.4459 10.6629 10.6629 10.6684 10.6684 10.9055 10.9055 10.9515 10.9515 11.3421 11.3421 11.3876 11.3876 11.7453 11.7453 11.8004 11.8004 12.2645 12.2645 12.2658 12.2658 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 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 = 0.2857 0.1464-0.0000 ( 3955 PWs) bands (ev): -3.8357 -3.8357 -2.8966 -2.8966 -2.4825 -2.4825 -2.3663 -2.3663 4.2542 4.2542 4.4429 4.4429 4.8748 4.8748 5.0070 5.0070 5.7963 5.7963 5.9480 5.9480 6.3001 6.3001 6.5087 6.5087 6.5253 6.5253 6.9668 6.9668 7.4377 7.4377 7.5077 7.5077 9.2977 9.2977 9.5051 9.5051 9.7967 9.7967 9.8017 9.8017 10.0580 10.0580 10.1484 10.1484 10.2407 10.2407 10.4997 10.4997 10.6282 10.6282 10.8244 10.8244 10.9498 10.9498 11.0556 11.0556 11.2664 11.2664 11.3798 11.3798 11.4064 11.4064 11.7357 11.7357 12.0418 12.0418 12.3810 12.3810 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 0.9744 0.9744 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 = 0.2857 0.1464 0.1443 ( 3945 PWs) bands (ev): -3.6840 -3.6840 -2.8948 -2.8948 -2.6673 -2.6673 -2.4089 -2.4089 4.2629 4.2629 4.4806 4.4806 4.6898 4.6898 5.3665 5.3665 5.6407 5.6407 5.9921 5.9921 6.2500 6.2500 6.4606 6.4606 6.7337 6.7337 7.0569 7.0569 7.3210 7.3210 7.6770 7.6770 9.0502 9.0502 9.5052 9.5052 9.6720 9.6720 9.7640 9.7640 10.0248 10.0248 10.2080 10.2080 10.4102 10.4102 10.5573 10.5573 10.6856 10.6856 10.8602 10.8602 10.8725 10.8725 10.9804 10.9804 11.1879 11.1879 11.3462 11.3462 11.5622 11.5622 11.8319 11.8319 12.1037 12.1037 12.3236 12.3236 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 0.9999 0.9999 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1464-0.2887 ( 3930 PWs) bands (ev): -3.2847 -3.2847 -3.2846 -3.2846 -2.5786 -2.5786 -2.5783 -2.5783 4.4072 4.4072 4.4083 4.4083 4.8534 4.8534 4.8542 4.8542 5.8956 5.8956 5.8974 5.8974 6.6732 6.6732 6.6758 6.6758 6.9642 6.9642 6.9743 6.9743 7.2897 7.2897 7.3009 7.3009 9.1368 9.1368 9.1420 9.1420 9.7255 9.7255 9.7441 9.7441 10.1170 10.1170 10.1322 10.1322 10.5515 10.5515 10.5551 10.5551 10.7173 10.7173 10.7227 10.7227 10.9524 10.9524 10.9799 10.9799 11.2453 11.2453 11.2893 11.2893 11.7731 11.7731 11.8196 11.8196 12.1589 12.1589 12.1686 12.1686 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 0.9999 0.9999 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 = 0.2857-0.2928 0.0000 ( 3926 PWs) bands (ev): -3.4092 -3.4092 -3.4081 -3.4081 -2.4188 -2.4188 -2.4135 -2.4135 4.5681 4.5681 4.5684 4.5684 5.1267 5.1267 5.1323 5.1323 5.2376 5.2376 5.2601 5.2601 6.6436 6.6436 6.6438 6.6438 6.9306 6.9306 6.9450 6.9450 7.2772 7.2772 7.3027 7.3027 9.4437 9.4437 9.4566 9.4566 9.6413 9.6413 9.6447 9.6447 10.1880 10.1880 10.2113 10.2113 10.4157 10.4157 10.4168 10.4168 10.7801 10.7801 10.8383 10.8383 10.9620 10.9620 10.9781 10.9781 11.1776 11.1776 11.1868 11.1868 11.4601 11.4601 11.5089 11.5089 12.2157 12.2157 12.2484 12.2484 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 0.9999 0.9999 0.0048 0.0048 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2928 0.1443 ( 3942 PWs) bands (ev): -3.2948 -3.2948 -3.2942 -3.2942 -2.5657 -2.5657 -2.5618 -2.5618 4.3683 4.3683 4.3710 4.3710 4.9192 4.9192 4.9201 4.9201 5.8539 5.8539 5.8758 5.8758 6.6095 6.6095 6.6101 6.6101 6.9247 6.9247 6.9308 6.9308 7.3751 7.3751 7.3802 7.3802 9.3771 9.3771 9.3790 9.3790 9.5663 9.5663 9.5759 9.5759 10.1337 10.1337 10.1465 10.1465 10.5201 10.5201 10.5311 10.5311 10.7418 10.7418 10.7698 10.7698 10.9822 10.9822 10.9834 10.9834 11.1381 11.1381 11.1459 11.1459 11.7143 11.7143 11.7252 11.7252 12.1506 12.1506 12.1511 12.1511 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 0.9999 0.9999 0.9999 0.9999 0.0816 0.0816 0.0475 0.0475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2928-0.2887 ( 3940 PWs) bands (ev): -3.0951 -3.0951 -3.0951 -3.0951 -2.7962 -2.7962 -2.7962 -2.7962 4.3848 4.3848 4.3848 4.3848 4.6255 4.6255 4.6255 4.6255 6.4856 6.4856 6.4856 6.4856 6.7543 6.7543 6.7543 6.7543 6.7688 6.7688 6.7688 6.7688 7.3029 7.3029 7.3029 7.3029 9.3915 9.3915 9.3915 9.3915 9.4510 9.4510 9.4510 9.4510 10.0575 10.0575 10.0575 10.0575 10.6021 10.6021 10.6021 10.6021 10.7410 10.7410 10.7410 10.7410 10.9665 10.9665 10.9665 10.9665 11.1978 11.1978 11.1978 11.1978 11.7176 11.7176 11.7176 11.7176 12.2966 12.2966 12.2966 12.2966 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 0.0011 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3970 PWs) bands (ev): -3.2589 -3.2589 -2.6084 -2.6084 -2.4163 -2.4163 -2.3990 -2.3990 4.2254 4.2254 4.6977 4.6977 4.9028 4.9028 5.0992 5.0992 5.2592 5.2592 5.4494 5.4494 5.8706 5.8706 6.1302 6.1302 6.5213 6.5213 6.7496 6.7496 6.9537 6.9537 7.0307 7.0307 9.3151 9.3151 9.5955 9.5955 9.6618 9.6618 9.7983 9.7983 10.1634 10.1634 10.1930 10.1930 10.2562 10.2562 10.2841 10.2841 10.6081 10.6081 10.8257 10.8257 10.9050 10.9050 11.0368 11.0368 11.3360 11.3360 11.4926 11.4926 11.5732 11.5732 11.6583 11.6583 12.1087 12.1087 12.3004 12.3004 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 0.9934 0.9934 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 = 0.4286-0.0000 0.1443 ( 3944 PWs) bands (ev): -3.1456 -3.1456 -2.6095 -2.6095 -2.4974 -2.4974 -2.4331 -2.4331 3.8127 3.8127 4.2055 4.2055 4.9578 4.9578 5.2333 5.2333 5.2728 5.2728 5.9678 5.9678 6.1615 6.1615 6.2482 6.2482 6.5478 6.5478 6.8728 6.8728 7.0117 7.0117 7.1292 7.1292 8.9480 8.9480 9.2227 9.2227 9.6747 9.6747 9.7923 9.7923 10.2356 10.2356 10.2667 10.2667 10.3691 10.3691 10.4563 10.4563 10.6667 10.6667 10.8207 10.8207 10.8917 10.8917 10.9401 10.9401 11.2676 11.2676 11.3748 11.3748 11.7834 11.7834 11.8413 11.8413 12.1686 12.1686 12.1990 12.1990 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 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 = 0.4286-0.0000-0.2887 ( 3938 PWs) bands (ev): -2.8620 -2.8620 -2.8615 -2.8615 -2.4828 -2.4828 -2.4822 -2.4822 3.7247 3.7247 3.7254 3.7254 5.0787 5.0787 5.0799 5.0799 5.6582 5.6582 5.6602 5.6602 6.3464 6.3464 6.3498 6.3498 6.9912 6.9912 6.9942 6.9942 7.2707 7.2707 7.2805 7.2805 8.7047 8.7047 8.7065 8.7065 9.7016 9.7016 9.7127 9.7127 10.2706 10.2706 10.2757 10.2757 10.5418 10.5418 10.5428 10.5428 10.7877 10.7877 10.7892 10.7892 10.8900 10.8900 10.9083 10.9083 11.3418 11.3418 11.3712 11.3712 11.5630 11.5630 11.6000 11.6000 12.4129 12.4129 12.4146 12.4146 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 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 = 0.4286 0.1464-0.0000 ( 3928 PWs) bands (ev): -3.1488 -3.1488 -2.5700 -2.5700 -2.5668 -2.5668 -2.4081 -2.4081 4.3138 4.3138 4.5766 4.5766 4.6774 4.6774 4.7310 4.7310 5.2816 5.2816 6.0387 6.0387 6.0652 6.0652 6.1717 6.1717 6.4544 6.4544 6.7989 6.7989 6.8332 6.8332 6.9979 6.9979 9.3835 9.3835 9.4305 9.4305 9.5827 9.5827 9.6045 9.6045 10.2597 10.2597 10.3310 10.3310 10.3625 10.3625 10.5115 10.5115 10.6658 10.6658 10.8615 10.8615 10.9149 10.9149 10.9491 10.9491 11.3023 11.3023 11.4458 11.4458 11.4971 11.4971 11.5354 11.5354 12.1868 12.1868 12.4409 12.4409 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 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 = 0.4286 0.1464 0.1443 ( 3955 PWs) bands (ev): -3.0495 -3.0495 -2.6018 -2.6018 -2.5475 -2.5475 -2.4803 -2.4803 3.8395 3.8395 4.1104 4.1104 4.5704 4.5704 4.7002 4.7002 5.7828 5.7828 6.1073 6.1073 6.4255 6.4255 6.4935 6.4935 6.5966 6.5966 6.8988 6.8988 6.9598 6.9598 7.0723 7.0723 9.0614 9.0614 9.2677 9.2677 9.5757 9.5757 9.6549 9.6549 10.3271 10.3271 10.3918 10.3918 10.4739 10.4739 10.5128 10.5128 10.7174 10.7174 10.8598 10.8598 10.8898 10.8898 10.9120 10.9120 11.2583 11.2583 11.3938 11.3938 11.6685 11.6685 11.9403 11.9403 12.2072 12.2072 12.2293 12.2293 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 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 = 0.4286 0.1464-0.2887 ( 3964 PWs) bands (ev): -2.8080 -2.8080 -2.8076 -2.8076 -2.5249 -2.5249 -2.5243 -2.5243 3.7061 3.7061 3.7068 3.7068 4.4959 4.4959 4.4963 4.4963 6.1309 6.1309 6.1312 6.1312 6.6340 6.6340 6.6383 6.6383 6.9516 6.9516 6.9530 6.9530 7.2174 7.2174 7.2248 7.2248 8.9041 8.9041 8.9043 8.9043 9.6317 9.6317 9.6387 9.6387 10.3561 10.3561 10.3605 10.3605 10.5766 10.5766 10.5772 10.5772 10.8124 10.8124 10.8174 10.8174 10.8993 10.8993 10.9060 10.9060 11.3776 11.3776 11.4021 11.4021 11.7526 11.7526 11.7838 11.7838 12.4343 12.4343 12.4369 12.4369 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 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 = 0.4286-0.2928-0.0000 ( 3934 PWs) bands (ev): -2.8711 -2.8711 -2.8682 -2.8682 -2.4853 -2.4853 -2.4802 -2.4802 4.4272 4.4272 4.4308 4.4308 4.5509 4.5509 4.5553 4.5553 5.5591 5.5591 5.5804 5.5804 6.3879 6.3879 6.4018 6.4018 6.7196 6.7196 6.7272 6.7272 6.8337 6.8337 6.8429 6.8429 9.3571 9.3571 9.3642 9.3642 9.4999 9.4999 9.5018 9.5018 10.4038 10.4038 10.4184 10.4184 10.5581 10.5581 10.5742 10.5742 10.7825 10.7825 10.8153 10.8153 10.9365 10.9365 10.9417 10.9417 11.2711 11.2711 11.2826 11.2826 11.3935 11.3935 11.4197 11.4197 12.5303 12.5303 12.5519 12.5519 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 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 = 0.4286-0.2928 0.1443 ( 3966 PWs) bands (ev): -2.8136 -2.8136 -2.8116 -2.8116 -2.5257 -2.5257 -2.5220 -2.5220 4.0424 4.0424 4.0467 4.0467 4.2476 4.2476 4.2504 4.2504 6.1953 6.1953 6.2157 6.2157 6.5638 6.5638 6.5698 6.5698 6.7896 6.7896 6.7987 6.7987 6.9756 6.9756 6.9850 6.9850 9.3232 9.3232 9.3284 9.3284 9.4385 9.4385 9.4454 9.4454 10.4309 10.4309 10.4315 10.4315 10.5867 10.5867 10.6007 10.6007 10.7780 10.7780 10.8030 10.8030 10.9173 10.9173 10.9327 10.9327 11.3808 11.3808 11.3862 11.3862 11.6522 11.6522 11.6703 11.6703 12.3740 12.3740 12.3896 12.3896 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 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 = 0.4286-0.2928-0.2887 ( 3988 PWs) bands (ev): -2.7218 -2.7218 -2.7218 -2.7218 -2.5987 -2.5987 -2.5987 -2.5987 3.8399 3.8399 3.8399 3.8399 3.9788 3.9788 3.9788 3.9788 6.5994 6.5994 6.5994 6.5994 6.7110 6.7110 6.7110 6.7110 6.9163 6.9163 6.9163 6.9163 7.1533 7.1533 7.1533 7.1533 9.3233 9.3233 9.3233 9.3233 9.3470 9.3470 9.3470 9.3470 10.4322 10.4322 10.4322 10.4322 10.6279 10.6279 10.6279 10.6279 10.8471 10.8471 10.8471 10.8471 10.8918 10.8918 10.8918 10.8918 11.6273 11.6273 11.6273 11.6273 11.9596 11.9596 11.9596 11.9596 12.2703 12.2703 12.2703 12.2704 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 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 11.1051 ev ! total energy = -328.76126420 Ry Harris-Foulkes estimate = -328.76126420 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 12.51832422 Ry hartree contribution = 49.00019663 Ry xc contribution = -143.62931331 Ry ewald contribution = -246.65015138 Ry smearing contrib. (-TS) = -0.00032035 Ry convergence has been achieved in 11 iterations Writing output data file FeS.save init_run : 2.52s CPU 2.60s WALL ( 1 calls) electrons : 74.11s CPU 75.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 62.49s CPU 63.56s WALL ( 12 calls) sum_band : 10.44s CPU 10.56s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 1.19s CPU 1.21s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.24s WALL ( 900 calls) cegterg : 58.57s CPU 59.27s WALL ( 432 calls) Called by sum_band: sum_band:bec : 3.84s CPU 3.82s WALL ( 432 calls) addusdens : 0.42s CPU 0.44s WALL ( 12 calls) Called by *egterg: h_psi : 35.11s CPU 35.76s WALL ( 1717 calls) s_psi : 5.86s CPU 5.72s WALL ( 1717 calls) g_psi : 0.06s CPU 0.08s WALL ( 1249 calls) cdiaghg : 14.17s CPU 14.10s WALL ( 1645 calls) cegterg:over : 2.03s CPU 2.07s WALL ( 1249 calls) cegterg:upda : 1.38s CPU 1.51s WALL ( 1249 calls) cegterg:last : 0.65s CPU 0.65s WALL ( 463 calls) cdiaghg:chol : 0.91s CPU 0.84s WALL ( 1645 calls) cdiaghg:inve : 0.48s CPU 0.55s WALL ( 1645 calls) cdiaghg:para : 0.93s CPU 0.95s WALL ( 3290 calls) Called by h_psi: h_psi:vloc : 25.53s CPU 26.10s WALL ( 1717 calls) h_psi:vnl : 9.46s CPU 9.55s WALL ( 1717 calls) add_vuspsi : 5.37s CPU 5.49s WALL ( 1717 calls) General routines calbec : 5.43s CPU 5.43s WALL ( 2149 calls) fft : 0.05s CPU 0.06s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 28.24s CPU 28.93s WALL ( 403752 calls) interpolate : 0.02s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 11.30s CPU 11.22s WALL ( 404214 calls) PWSCF : 1m20.28s CPU 1m22.84s WALL This run was terminated on: 18:24:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=