Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:18:37 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 34 27 8 1272 861 138 Max 35 28 9 1281 873 142 Sum 1253 973 291 45983 31189 5017 bravais-lattice index = 14 lattice parameter (alat) = 6.4991 a.u. unit-cell volume = 741.3963 (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)= 6.499146 celldm(2)= 1.575366 celldm(3)= 1.714352 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 1.575366 0.000000 ) a(3) = ( 0.000000 0.000000 1.714352 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.634773 -0.000000 ) b(3) = ( 0.000000 0.000000 0.583311 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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) Se 6.00 78.96000 Se( 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 ) ( -0.7876832 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8571761 ) 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 ) ( -0.7876832 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8571761 ) 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 ) ( -0.7876832 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8571761 ) 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 ) ( -0.7876832 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8571761 ) 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 0.1458277), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2916554), wk = 0.0089286 k( 4) = ( 0.0000000 0.1586932 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1586932 0.1458277), wk = 0.0357143 k( 6) = ( 0.0000000 0.1586932 -0.2916554), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3173865 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3173865 0.1458277), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3173865 -0.2916554), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1458277), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2916554), wk = 0.0178571 k( 13) = ( 0.1428571 0.1586932 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1586932 0.1458277), wk = 0.0714286 k( 15) = ( 0.1428571 0.1586932 -0.2916554), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3173865 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3173865 0.1458277), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3173865 -0.2916554), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1458277), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2916554), wk = 0.0178571 k( 22) = ( 0.2857143 0.1586932 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1586932 0.1458277), wk = 0.0714286 k( 24) = ( 0.2857143 0.1586932 -0.2916554), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3173865 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3173865 0.1458277), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3173865 -0.2916554), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1458277), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2916554), wk = 0.0178571 k( 31) = ( 0.4285714 0.1586932 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1586932 0.1458277), wk = 0.0714286 k( 33) = ( 0.4285714 0.1586932 -0.2916554), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3173865 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3173865 0.1458277), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3173865 -0.2916554), 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: 45983 G-vectors FFT dimensions: ( 32, 54, 60) Smooth grid: 31189 G-vectors FFT dimensions: ( 30, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 228, 68) NL pseudopotentials 0.33 Mb ( 114, 192) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1274) G-vector shells 0.00 Mb ( 654) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 228, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 55.99756, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 27.8 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 = 7.58E-04, avg # of iterations = 2.1 total cpu time spent up to now is 12.6 secs total energy = -327.87322524 Ry Harris-Foulkes estimate = -328.16171272 Ry estimated scf accuracy < 0.40717332 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 3.2 total cpu time spent up to now is 19.9 secs total energy = -327.60108540 Ry Harris-Foulkes estimate = -328.63053194 Ry estimated scf accuracy < 3.75650937 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.5 secs total energy = -328.08483230 Ry Harris-Foulkes estimate = -328.08923605 Ry estimated scf accuracy < 0.01594928 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 2.3 total cpu time spent up to now is 31.7 secs total energy = -328.08748405 Ry Harris-Foulkes estimate = -328.08790054 Ry estimated scf accuracy < 0.00092410 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.8 total cpu time spent up to now is 37.3 secs total energy = -328.08774882 Ry Harris-Foulkes estimate = -328.08776077 Ry estimated scf accuracy < 0.00003898 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 3.1 total cpu time spent up to now is 43.1 secs total energy = -328.08775913 Ry Harris-Foulkes estimate = -328.08776024 Ry estimated scf accuracy < 0.00000443 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-09, avg # of iterations = 2.2 total cpu time spent up to now is 47.5 secs total energy = -328.08775980 Ry Harris-Foulkes estimate = -328.08775981 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.9 total cpu time spent up to now is 56.3 secs total energy = -328.08775986 Ry Harris-Foulkes estimate = -328.08775987 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 2.1 total cpu time spent up to now is 60.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3869 PWs) bands (ev): -3.8764 -3.8764 -1.7014 -1.7014 -1.4925 -1.4925 -1.4677 -1.4677 4.4882 4.4882 5.3367 5.3367 6.4427 6.4427 7.0156 7.0156 7.6221 7.6221 7.6605 7.6605 7.7985 7.7985 8.5634 8.5634 8.7259 8.7259 9.3758 9.3758 9.8723 9.8723 10.4038 10.4038 10.6842 10.6842 10.8818 10.8818 11.4395 11.4395 11.5885 11.5885 11.9073 11.9073 12.0802 12.0802 12.1940 12.1940 12.2490 12.2490 12.2983 12.2983 12.3597 12.3597 12.4025 12.4025 12.6569 12.6569 13.3922 13.3922 13.4842 13.4842 13.6453 13.6453 13.9607 13.9607 14.5253 14.5253 15.0643 15.0643 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 0.0000 0.1458 ( 3876 PWs) bands (ev): -3.6785 -3.6785 -2.3394 -2.3394 -1.4153 -1.4153 -1.2075 -1.2075 4.6812 4.6812 5.8691 5.8691 6.2702 6.2702 6.8373 6.8373 7.6506 7.6506 7.7520 7.7520 7.9097 7.9097 8.6014 8.6014 8.7210 8.7210 9.3299 9.3299 9.5034 9.5034 9.6194 9.6194 10.8678 10.8678 11.1466 11.1466 11.2120 11.2120 11.5510 11.5510 11.7747 11.7747 11.9586 11.9586 12.1386 12.1386 12.1643 12.1643 12.2206 12.2206 12.3755 12.3755 12.7040 12.7040 13.0227 13.0227 13.3088 13.3088 13.4812 13.4812 13.5298 13.5298 14.0872 14.0872 14.2767 14.2767 15.1633 15.1633 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 0.0958 0.0958 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 0.0000-0.2917 ( 3872 PWs) bands (ev): -3.1217 -3.1217 -3.1217 -3.1217 -1.2497 -1.2497 -1.2497 -1.2497 5.3131 5.3131 5.3131 5.3131 7.0072 7.0072 7.0072 7.0072 7.7251 7.7251 7.7251 7.7251 7.9834 7.9834 7.9834 7.9834 9.0006 9.0006 9.0006 9.0006 9.1404 9.1404 9.1404 9.1404 10.9226 10.9226 10.9226 10.9226 11.5766 11.5766 11.5766 11.5766 11.8633 11.8633 11.8633 11.8633 11.9839 11.9839 11.9839 11.9839 12.1943 12.1943 12.1943 12.1943 13.0576 13.0576 13.0576 13.0576 13.3977 13.3977 13.3977 13.3977 13.8111 13.8111 13.8111 13.8111 14.7442 14.7442 14.7442 14.7442 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 0.0081 0.0081 0.0081 0.0081 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 0.1587-0.0000 ( 3882 PWs) bands (ev): -3.6308 -3.6308 -2.0327 -2.0327 -1.6400 -1.6400 -1.4495 -1.4495 5.0851 5.0851 5.3238 5.3238 5.5693 5.5693 7.6830 7.6830 7.9476 7.9476 8.0134 8.0134 8.0751 8.0751 8.3779 8.3779 8.8355 8.8355 9.1347 9.1347 9.3903 9.3903 10.1288 10.1288 10.8037 10.8037 10.9959 10.9959 11.5776 11.5776 11.7057 11.7057 11.7944 11.7944 12.0161 12.0161 12.0424 12.0424 12.1691 12.1691 12.2636 12.2636 12.3639 12.3639 12.5036 12.5036 12.7820 12.7820 13.0991 13.0991 13.6895 13.6895 13.9601 13.9601 14.0116 14.0116 14.7458 14.7458 14.9397 14.9397 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1587 0.1458 ( 3881 PWs) bands (ev): -3.4411 -3.4411 -2.2086 -2.2086 -1.8738 -1.8738 -1.3739 -1.3739 5.3136 5.3136 5.5682 5.5682 5.9926 5.9926 7.5387 7.5387 7.7489 7.7489 7.9654 7.9654 8.2955 8.2955 8.4830 8.4830 8.6242 8.6242 8.7849 8.7849 9.1862 9.1862 9.4997 9.4997 10.9690 10.9690 11.1335 11.1335 11.5615 11.5615 11.6127 11.6127 11.8103 11.8103 12.0084 12.0084 12.0352 12.0352 12.1377 12.1377 12.2482 12.2482 12.4454 12.4454 12.7433 12.7433 13.0079 13.0079 13.1848 13.1848 13.6094 13.6094 13.8082 13.8082 13.8624 13.8624 14.3720 14.3720 15.1287 15.1287 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 0.2396 0.2396 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 0.1587-0.2917 ( 3872 PWs) bands (ev): -2.9133 -2.9133 -2.9133 -2.9133 -1.6052 -1.6052 -1.6052 -1.6052 5.6618 5.6618 5.6618 5.6618 7.1487 7.1487 7.1487 7.1487 7.7941 7.7941 7.7941 7.7941 7.8880 7.8880 7.8880 7.8880 8.7906 8.7906 8.7906 8.7906 9.0369 9.0369 9.0369 9.0369 11.2119 11.2119 11.2119 11.2119 11.3955 11.3955 11.3955 11.3955 11.9182 11.9182 11.9182 11.9182 12.0844 12.0844 12.0844 12.0844 12.3100 12.3100 12.3100 12.3100 13.2991 13.2991 13.2991 13.2991 13.4332 13.4332 13.4332 13.4332 13.6064 13.6064 13.6064 13.6064 14.5068 14.5068 14.5068 14.5068 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3174 0.0000 ( 3878 PWs) bands (ev): -2.9441 -2.9441 -2.9441 -2.9441 -1.5206 -1.5206 -1.5206 -1.5206 4.9635 4.9635 4.9635 4.9635 7.2485 7.2485 7.2485 7.2485 7.9697 7.9697 7.9697 7.9697 8.5501 8.5501 8.5501 8.5501 8.6373 8.6373 8.6373 8.6373 9.3953 9.3953 9.3953 9.3953 11.2885 11.2885 11.2885 11.2885 11.4985 11.4985 11.4985 11.4985 11.7757 11.7757 11.7757 11.7757 12.1586 12.1586 12.1586 12.1586 12.2861 12.2861 12.2861 12.2861 12.5648 12.5648 12.5648 12.5648 13.8017 13.8017 13.8017 13.8017 14.2964 14.2964 14.2964 14.2964 14.7190 14.7190 14.7190 14.7190 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 = 0.0000-0.3174 0.1458 ( 3902 PWs) bands (ev): -2.7839 -2.7839 -2.7839 -2.7839 -1.7785 -1.7785 -1.7785 -1.7785 5.4221 5.4221 5.4221 5.4221 7.1427 7.1427 7.1427 7.1427 8.0183 8.0183 8.0183 8.0183 8.4823 8.4823 8.4823 8.4823 8.5662 8.5662 8.5662 8.5662 9.0200 9.0200 9.0200 9.0200 11.3111 11.3111 11.3111 11.3111 11.5055 11.5055 11.5055 11.5055 11.7890 11.7890 11.7890 11.7890 12.2041 12.2041 12.2041 12.2041 12.3727 12.3727 12.3727 12.3727 12.6190 12.6190 12.6190 12.6190 13.9565 13.9565 13.9565 13.9565 14.0061 14.0061 14.0061 14.0061 14.5045 14.5045 14.5045 14.5045 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 = 0.0000-0.3174-0.2917 ( 3924 PWs) bands (ev): -2.4470 -2.4470 -2.4470 -2.4470 -2.2070 -2.2070 -2.2070 -2.2070 6.2201 6.2201 6.2201 6.2201 6.6962 6.6962 6.6962 6.6962 8.0666 8.0666 8.0666 8.0666 8.2901 8.2901 8.2901 8.2901 8.4614 8.4614 8.4614 8.4614 8.8336 8.8336 8.8336 8.8336 11.3388 11.3388 11.3388 11.3388 11.5303 11.5303 11.5303 11.5303 11.7663 11.7663 11.7663 11.7663 12.1326 12.1326 12.1326 12.1326 12.4773 12.4773 12.4773 12.4773 13.0991 13.0991 13.0991 13.0991 13.3045 13.3045 13.3045 13.3045 14.2675 14.2675 14.2675 14.2675 14.4174 14.4174 14.4174 14.4174 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 0.0004 0.0004 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 k = 0.1429-0.0000-0.0000 ( 3886 PWs) bands (ev): -3.6787 -3.6787 -1.6243 -1.6243 -1.4311 -1.4311 -1.4061 -1.4061 4.7439 4.7439 5.4544 5.4544 6.3462 6.3462 7.1210 7.1210 7.5173 7.5173 7.6930 7.6930 7.7309 7.7309 7.7869 7.7869 8.6542 8.6542 9.3003 9.3003 9.8934 9.8934 10.0056 10.0056 10.4909 10.4909 10.8190 10.8190 11.2127 11.2127 11.5314 11.5314 11.6046 11.6046 11.7983 11.7983 12.1444 12.1444 12.2644 12.2644 12.3941 12.3941 12.4498 12.4498 12.5239 12.5239 13.1740 13.1740 13.3281 13.3281 13.4257 13.4257 13.6688 13.6688 14.1906 14.1906 14.3910 14.3910 14.9024 14.9024 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 = 0.1429-0.0000 0.1458 ( 3886 PWs) bands (ev): -3.4869 -3.4869 -2.2095 -2.2095 -1.3621 -1.3621 -1.1794 -1.1794 4.9321 4.9321 6.0149 6.0149 6.4324 6.4324 6.5544 6.5544 7.4875 7.4875 7.5383 7.5383 7.8821 7.8821 8.1981 8.1981 8.5247 8.5247 8.7051 8.7051 9.7134 9.7134 10.0808 10.0808 10.4691 10.4691 10.7121 10.7121 11.1858 11.1858 11.6332 11.6332 11.7353 11.7353 11.9206 11.9206 12.1323 12.1323 12.2199 12.2199 12.2713 12.2713 12.4665 12.4665 12.5218 12.5218 12.9563 12.9563 13.4574 13.4574 13.5189 13.5189 13.6139 13.6139 14.4012 14.4012 14.5165 14.5165 14.7633 14.7633 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 0.9330 0.9330 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 = 0.1429-0.0000-0.2917 ( 3912 PWs) bands (ev): -2.9513 -2.9513 -2.9500 -2.9500 -1.2176 -1.2176 -1.2141 -1.2141 5.5361 5.5361 5.5508 5.5508 7.0001 7.0001 7.0044 7.0044 7.3098 7.3098 7.3329 7.3329 7.6850 7.6850 7.6857 7.6857 8.7529 8.7529 8.8109 8.8109 9.3845 9.3845 9.5143 9.5143 10.5939 10.5939 10.6295 10.6295 11.5141 11.5141 11.5324 11.5324 11.9806 11.9806 11.9901 11.9901 12.1186 12.1186 12.1241 12.1241 12.2832 12.2832 12.2838 12.2838 12.6313 12.6313 12.6870 12.6870 13.5126 13.5126 13.5226 13.5226 14.1381 14.1381 14.1663 14.1663 14.7248 14.7248 14.7307 14.7307 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 0.1587-0.0000 ( 3891 PWs) bands (ev): -3.4421 -3.4421 -1.9274 -1.9274 -1.5684 -1.5684 -1.3902 -1.3902 5.2680 5.2680 5.5000 5.5000 5.6561 5.6561 7.3632 7.3632 7.5343 7.5343 7.8760 7.8760 7.9683 7.9683 8.2096 8.2096 8.7668 8.7668 9.0134 9.0134 9.4179 9.4179 9.7827 9.7827 10.8494 10.8494 11.0105 11.0105 11.2870 11.2870 11.4850 11.4850 11.7526 11.7526 11.8009 11.8009 11.9920 11.9920 12.2028 12.2028 12.3302 12.3302 12.4912 12.4912 12.5931 12.5931 13.0310 13.0310 13.2443 13.2443 13.4406 13.4406 13.6703 13.6703 14.0205 14.0205 14.2670 14.2670 14.7200 14.7200 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 0.0545 0.0545 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 0.1587 0.1458 ( 3903 PWs) bands (ev): -3.2589 -3.2589 -2.0895 -2.0895 -1.7786 -1.7786 -1.3269 -1.3269 5.4989 5.4989 5.6817 5.6817 5.9417 5.9417 7.3759 7.3759 7.6757 7.6757 7.7136 7.7136 7.8276 7.8276 8.1972 8.1972 8.5103 8.5103 8.7451 8.7451 9.3025 9.3025 9.7190 9.7190 10.8475 10.8475 10.9332 10.9332 11.3471 11.3471 11.5383 11.5383 11.7145 11.7145 11.8731 11.8731 12.0548 12.0548 12.2182 12.2182 12.3540 12.3540 12.3769 12.3769 12.6397 12.6397 13.0655 13.0655 13.2123 13.2123 13.4774 13.4774 13.8233 13.8233 13.9382 13.9382 14.2499 14.2499 14.5859 14.5859 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 0.0045 0.0045 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 0.1587-0.2917 ( 3908 PWs) bands (ev): -2.7537 -2.7537 -2.7522 -2.7522 -1.5363 -1.5363 -1.5334 -1.5334 5.7345 5.7345 5.7427 5.7427 6.9370 6.9370 6.9543 6.9543 7.5060 7.5060 7.5189 7.5189 7.8696 7.8696 7.8812 7.8812 8.5933 8.5933 8.6393 8.6393 9.2473 9.2473 9.3406 9.3406 10.9325 10.9325 10.9570 10.9570 11.3823 11.3823 11.3875 11.3875 11.8453 11.8453 11.8475 11.8475 12.1358 12.1358 12.1500 12.1500 12.4258 12.4258 12.4363 12.4363 12.7616 12.7616 12.7992 12.7992 13.3450 13.3450 13.3691 13.3691 13.9784 13.9784 13.9992 13.9992 14.3224 14.3224 14.3639 14.3639 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 = 0.1429-0.3174 0.0000 ( 3888 PWs) bands (ev): -2.7849 -2.7849 -2.7849 -2.7849 -1.4607 -1.4607 -1.4558 -1.4558 5.1656 5.1656 5.1693 5.1693 7.0559 7.0559 7.0563 7.0563 7.4878 7.4878 7.5185 7.5185 8.5231 8.5231 8.5578 8.5578 8.6814 8.6814 8.7018 8.7018 9.2792 9.2792 9.2836 9.2836 11.1189 11.1189 11.1568 11.1568 11.5134 11.5134 11.5455 11.5455 11.7769 11.7769 11.7922 11.7922 11.9262 11.9262 11.9278 11.9278 12.3490 12.3490 12.4001 12.4001 12.6216 12.6216 12.6408 12.6408 13.3281 13.3281 13.3351 13.3351 14.1082 14.1082 14.1162 14.1162 14.3560 14.3560 14.3603 14.3603 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 = 0.1429-0.3174 0.1458 ( 3908 PWs) bands (ev): -2.6328 -2.6328 -2.6324 -2.6324 -1.6936 -1.6936 -1.6900 -1.6900 5.5190 5.5190 5.5245 5.5245 6.8831 6.8831 6.8852 6.8852 7.6378 7.6378 7.6669 7.6669 8.4366 8.4366 8.4860 8.4860 8.6113 8.6113 8.6352 8.6352 9.1024 9.1024 9.1269 9.1269 11.1383 11.1383 11.1541 11.1541 11.4840 11.4840 11.5195 11.5195 11.6960 11.6960 11.7099 11.7099 12.0941 12.0941 12.0968 12.0968 12.3602 12.3602 12.3909 12.3909 12.6375 12.6375 12.6438 12.6438 13.4281 13.4281 13.4305 13.4305 13.7649 13.7649 13.7820 13.7820 14.5008 14.5008 14.5410 14.5410 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 = 0.1429-0.3174-0.2917 ( 3916 PWs) bands (ev): -2.3164 -2.3164 -2.3164 -2.3164 -2.0850 -2.0850 -2.0850 -2.0850 6.1848 6.1848 6.1848 6.1848 6.3798 6.3798 6.3798 6.3798 8.0329 8.0329 8.0329 8.0329 8.1255 8.1255 8.1255 8.1255 8.5385 8.5385 8.5385 8.5385 9.0181 9.0181 9.0181 9.0181 11.1878 11.1878 11.1878 11.1878 11.5265 11.5265 11.5265 11.5265 11.5701 11.5701 11.5701 11.5701 12.1611 12.1611 12.1611 12.1611 12.5387 12.5387 12.5387 12.5387 12.7331 12.7331 12.7331 12.7331 13.2177 13.2177 13.2177 13.2177 13.6805 13.6805 13.6805 13.6805 14.4359 14.4359 14.4359 14.4359 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 = 0.2857-0.0000-0.0000 ( 3902 PWs) bands (ev): -3.1271 -3.1271 -1.5231 -1.5231 -1.2856 -1.2856 -1.2636 -1.2636 5.4637 5.4637 5.4798 5.4798 6.2293 6.2293 6.6958 6.6958 7.1069 7.1069 7.1341 7.1341 7.6560 7.6560 8.0753 8.0753 8.2692 8.2692 8.7742 8.7742 9.0953 9.0953 9.7270 9.7270 10.6778 10.6778 10.8145 10.8145 11.4421 11.4421 11.4438 11.4438 11.5094 11.5094 11.5337 11.5337 12.1030 12.1030 12.2706 12.2706 12.3352 12.3352 12.4898 12.4898 12.5322 12.5322 12.7924 12.7924 12.9608 12.9608 13.2490 13.2490 13.4266 13.4266 13.6688 13.6688 13.9099 13.9099 14.7055 14.7055 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 0.9093 0.9093 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 0.1458 ( 3908 PWs) bands (ev): -2.9575 -2.9575 -1.9049 -1.9049 -1.2460 -1.2460 -1.1581 -1.1581 5.4989 5.4989 5.6489 5.6489 6.4571 6.4571 6.6254 6.6254 6.9120 6.9120 7.0287 7.0287 7.3101 7.3101 8.3611 8.3611 8.5249 8.5249 8.6300 8.6300 9.3803 9.3803 9.5211 9.5211 10.4930 10.4930 10.7210 10.7210 11.2080 11.2080 11.5325 11.5325 11.7288 11.7288 11.7660 11.7660 12.0961 12.0961 12.1769 12.1769 12.2468 12.2468 12.5033 12.5033 12.5387 12.5387 12.7005 12.7005 13.2358 13.2358 13.2784 13.2784 13.7773 13.7773 13.8446 13.8446 13.8887 13.8887 14.0133 14.0133 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 = 0.2857-0.0000-0.2917 ( 3906 PWs) bands (ev): -2.4974 -2.4974 -2.4954 -2.4954 -1.1710 -1.1710 -1.1665 -1.1665 5.7942 5.7942 5.8206 5.8206 6.1825 6.1825 6.1946 6.1946 7.0150 7.0150 7.0263 7.0263 7.8889 7.8889 7.8961 7.8961 8.8144 8.8144 8.8674 8.8674 9.1849 9.1849 9.2808 9.2808 10.4776 10.4776 10.4964 10.4964 11.4110 11.4110 11.4544 11.4544 11.9166 11.9166 11.9298 11.9298 12.0837 12.0837 12.0958 12.0958 12.3026 12.3026 12.3250 12.3250 12.5816 12.5816 12.6082 12.6082 13.3069 13.3069 13.3167 13.3167 13.7359 13.7359 13.7574 13.7574 14.3708 14.3708 14.3917 14.3917 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 0.1587-0.0000 ( 3906 PWs) bands (ev): -2.9194 -2.9194 -1.6602 -1.6602 -1.4700 -1.4700 -1.2672 -1.2672 5.6798 5.6798 5.7913 5.7913 5.9112 5.9112 6.3183 6.3183 7.0212 7.0212 7.4255 7.4255 7.6645 7.6645 8.2571 8.2571 8.4087 8.4087 8.9469 8.9469 9.0327 9.0327 9.4114 9.4114 10.9324 10.9324 11.0762 11.0762 11.1222 11.1222 11.3302 11.3302 11.6214 11.6214 11.6748 11.6748 11.8676 11.8676 12.2850 12.2850 12.3361 12.3361 12.5683 12.5683 12.5897 12.5897 12.6391 12.6391 12.8353 12.8353 13.1545 13.1545 13.4378 13.4378 13.6696 13.6696 14.2275 14.2275 14.5411 14.5411 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 = 0.2857 0.1587 0.1458 ( 3908 PWs) bands (ev): -2.7600 -2.7600 -1.8112 -1.8112 -1.5546 -1.5546 -1.2556 -1.2556 5.4462 5.4462 5.7657 5.7657 6.0428 6.0428 6.6636 6.6636 6.8664 6.8664 7.4916 7.4916 7.6676 7.6676 8.1919 8.1919 8.6170 8.6170 8.8251 8.8251 9.1886 9.1886 9.4666 9.4666 10.6638 10.6638 10.8924 10.8924 11.1565 11.1565 11.4703 11.4703 11.5978 11.5978 11.7764 11.7764 11.9065 11.9065 12.2164 12.2164 12.3259 12.3259 12.5363 12.5363 12.5784 12.5784 12.6933 12.6933 13.0256 13.0256 13.1298 13.1298 13.4992 13.4992 13.8220 13.8220 14.1410 14.1410 14.4956 14.4956 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 0.0790 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1587-0.2917 ( 3916 PWs) bands (ev): -2.3339 -2.3339 -2.3317 -2.3317 -1.3913 -1.3913 -1.3873 -1.3873 5.5282 5.5282 5.5422 5.5422 6.2448 6.2448 6.2487 6.2487 7.4077 7.4077 7.4248 7.4248 8.0194 8.0194 8.0462 8.0462 8.7145 8.7145 8.7542 8.7542 9.2421 9.2421 9.3104 9.3104 10.6955 10.6955 10.7159 10.7159 11.2521 11.2521 11.2776 11.2776 11.7064 11.7064 11.7204 11.7204 12.1616 12.1616 12.1744 12.1744 12.3432 12.3432 12.3509 12.3509 12.6939 12.6939 12.7101 12.7101 13.0946 13.0946 13.1192 13.1192 13.6546 13.6546 13.6901 13.6901 14.2862 14.2862 14.3068 14.3068 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 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3174 0.0000 ( 3910 PWs) bands (ev): -2.3562 -2.3562 -2.3553 -2.3553 -1.3595 -1.3595 -1.3518 -1.3518 5.6721 5.6721 5.7171 5.7171 6.4935 6.4935 6.4972 6.4972 6.6063 6.6063 6.6875 6.6875 8.4086 8.4086 8.5053 8.5053 8.7436 8.7436 8.7831 8.7831 8.9702 8.9702 9.0111 9.0111 10.9547 10.9547 10.9978 10.9978 11.4499 11.4499 11.4892 11.4892 11.5978 11.5978 11.6273 11.6273 11.8657 11.8657 11.8734 11.8734 12.4773 12.4773 12.4911 12.4911 12.6312 12.6312 12.6573 12.6573 13.0360 13.0360 13.0520 13.0520 13.2989 13.2989 13.3010 13.3010 14.3209 14.3209 14.3223 14.3223 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 0.0383 0.0383 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3174 0.1458 ( 3914 PWs) bands (ev): -2.2314 -2.2314 -2.2313 -2.2313 -1.5166 -1.5166 -1.5107 -1.5107 5.5464 5.5464 5.5620 5.5620 6.2172 6.2172 6.2227 6.2227 7.2121 7.2121 7.2726 7.2726 8.4023 8.4023 8.4789 8.4789 8.6977 8.6977 8.7383 8.7383 9.0942 9.0942 9.1317 9.1317 10.9535 10.9535 10.9792 10.9792 11.2449 11.2449 11.2639 11.2639 11.6332 11.6332 11.6430 11.6430 11.9929 11.9929 11.9933 11.9933 12.3537 12.3537 12.3538 12.3538 12.8202 12.8202 12.8289 12.8289 12.8720 12.8720 12.8832 12.8832 13.6836 13.6836 13.6900 13.6900 14.1665 14.1665 14.1754 14.1754 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3174-0.2917 ( 3912 PWs) bands (ev): -1.9842 -1.9842 -1.9842 -1.9842 -1.7941 -1.7941 -1.7941 -1.7941 5.6485 5.6485 5.6485 5.6485 5.8157 5.8157 5.8157 5.8157 8.0464 8.0464 8.0464 8.0464 8.2178 8.2178 8.2178 8.2178 8.6075 8.6075 8.6075 8.6075 9.1925 9.1925 9.1925 9.1925 11.0047 11.0047 11.0047 11.0047 11.1121 11.1121 11.1121 11.1121 11.5745 11.5745 11.5745 11.5745 12.0753 12.0753 12.0753 12.0753 12.3734 12.3734 12.3734 12.3734 12.7169 12.7169 12.7169 12.7169 13.0213 13.0213 13.0213 13.0213 13.7415 13.7415 13.7415 13.7415 14.1969 14.1969 14.1969 14.1969 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 0.1053 0.1053 0.1053 0.1053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3916 PWs) bands (ev): -2.3726 -2.3726 -1.7316 -1.7316 -1.1574 -1.1574 -1.1480 -1.1480 5.2794 5.2794 5.9265 5.9265 6.3147 6.3147 6.4639 6.4639 6.7187 6.7187 7.0720 7.0720 7.3468 7.3468 7.7064 7.7064 8.3501 8.3501 8.6429 8.6429 9.0117 9.0117 9.2931 9.2931 10.8766 10.8766 11.0311 11.0311 11.4788 11.4788 11.5202 11.5202 11.5988 11.5988 11.6530 11.6530 11.9672 11.9672 11.9759 11.9759 12.0565 12.0565 12.0810 12.0810 12.2268 12.2268 12.3716 12.3716 12.8299 12.8299 13.0829 13.0829 13.1265 13.1265 13.2533 13.2533 13.8838 13.8838 14.2720 14.2720 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 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1458 ( 3919 PWs) bands (ev): -2.2577 -2.2577 -1.7737 -1.7737 -1.2043 -1.2043 -1.1784 -1.1784 4.9111 4.9111 5.3100 5.3100 6.5886 6.5886 6.7180 6.7180 6.9153 6.9153 7.2179 7.2179 7.4964 7.4964 8.3462 8.3462 8.4937 8.4937 8.5840 8.5840 8.8382 8.8382 9.0850 9.0850 10.6555 10.6555 10.8116 10.8116 11.3213 11.3213 11.4460 11.4460 11.6664 11.6664 11.7336 11.7336 11.9256 11.9256 11.9903 11.9903 12.1356 12.1356 12.1762 12.1762 12.2387 12.2387 12.3422 12.3422 12.9952 12.9952 13.1084 13.1084 13.4716 13.4716 13.5219 13.5219 13.8668 13.8668 14.0024 14.0024 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 0.4448 0.4448 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2917 ( 3912 PWs) bands (ev): -1.9865 -1.9865 -1.9852 -1.9852 -1.2248 -1.2248 -1.2225 -1.2225 4.8233 4.8233 4.8266 4.8266 6.7778 6.7778 6.7899 6.7899 6.9795 6.9795 6.9887 6.9887 8.3662 8.3662 8.4068 8.4068 8.6657 8.6657 8.6764 8.6764 8.9315 8.9315 8.9580 8.9580 10.3529 10.3529 10.3556 10.3556 11.4035 11.4035 11.4488 11.4488 11.6938 11.6938 11.7232 11.7232 11.9736 11.9736 11.9764 11.9764 12.1301 12.1301 12.1577 12.1577 12.2862 12.2862 12.2883 12.2883 13.2106 13.2106 13.2429 13.2429 13.3469 13.3469 13.3712 13.3712 14.1713 14.1713 14.1719 14.1719 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 0.1587-0.0000 ( 3922 PWs) bands (ev): -2.2178 -2.2178 -1.6432 -1.6432 -1.3692 -1.3692 -1.2217 -1.2217 5.4980 5.4980 5.9248 5.9248 5.9618 5.9618 6.0238 6.0238 6.7580 6.7580 7.5462 7.5462 7.6403 7.6403 7.8079 7.8079 8.0359 8.0359 8.5211 8.5211 9.1247 9.1247 9.2505 9.2505 10.9827 10.9827 11.0642 11.0642 11.2205 11.2205 11.5549 11.5549 11.5942 11.5942 11.7129 11.7129 11.7693 11.7693 12.0131 12.0131 12.1186 12.1186 12.1733 12.1733 12.3178 12.3178 12.4764 12.4764 12.9119 12.9119 13.0457 13.0457 13.1794 13.1794 13.2319 13.2319 14.0976 14.0976 14.1974 14.1974 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 0.9973 0.9973 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1587 0.1458 ( 3916 PWs) bands (ev): -2.1155 -2.1155 -1.6868 -1.6868 -1.3583 -1.3583 -1.2725 -1.2725 4.9638 4.9638 5.2583 5.2583 6.1335 6.1335 6.1662 6.1662 7.1983 7.1983 7.4753 7.4753 7.9044 7.9044 8.2753 8.2753 8.4048 8.4048 8.6676 8.6676 9.0752 9.0752 9.1959 9.1959 10.7538 10.7538 10.8892 10.8892 11.1992 11.1992 11.4147 11.4147 11.6766 11.6766 11.7390 11.7390 11.8046 11.8046 11.9968 11.9968 12.1380 12.1380 12.2170 12.2170 12.3178 12.3178 12.4707 12.4707 13.0479 13.0479 13.1044 13.1044 13.4951 13.4951 13.5369 13.5369 13.9129 13.9129 14.1831 14.1831 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 0.0164 0.0164 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1587-0.2917 ( 3920 PWs) bands (ev): -1.8770 -1.8770 -1.8755 -1.8755 -1.3320 -1.3320 -1.3298 -1.3298 4.8129 4.8129 4.8158 4.8158 6.0278 6.0278 6.0306 6.0306 7.5398 7.5398 7.5536 7.5536 8.4711 8.4711 8.5103 8.5103 8.7601 8.7601 8.7867 8.7867 9.0722 9.0722 9.0824 9.0824 10.5686 10.5686 10.5718 10.5718 11.2985 11.2985 11.3149 11.3149 11.6914 11.6914 11.6943 11.6943 11.9438 11.9438 11.9661 11.9661 12.1470 12.1470 12.1472 12.1472 12.4093 12.4093 12.4112 12.4112 13.2446 13.2446 13.2462 13.2462 13.5228 13.5228 13.5394 13.5394 14.3269 14.3269 14.3317 14.3317 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 = 0.4286-0.3174-0.0000 ( 3902 PWs) bands (ev): -1.8188 -1.8188 -1.8153 -1.8153 -1.4334 -1.4334 -1.4265 -1.4265 5.7473 5.7473 5.8013 5.8013 5.9029 5.9029 5.9190 5.9190 6.7915 6.7915 6.9051 6.9051 7.7193 7.7193 7.8202 7.8202 8.8211 8.8211 8.8748 8.8748 8.8903 8.8903 8.9218 8.9218 11.0329 11.0329 11.0570 11.0570 11.2540 11.2540 11.2687 11.2687 11.6797 11.6797 11.6910 11.6910 11.9927 11.9927 12.0040 12.0040 12.1455 12.1455 12.1739 12.1739 12.4054 12.4054 12.4290 12.4290 12.9418 12.9418 12.9452 12.9452 13.2048 13.2048 13.2173 13.2173 14.5718 14.5718 14.5862 14.5862 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 0.9760 0.9760 0.9692 0.9692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3174 0.1458 ( 3914 PWs) bands (ev): -1.7552 -1.7552 -1.7530 -1.7530 -1.4750 -1.4750 -1.4699 -1.4699 5.3233 5.3233 5.3340 5.3340 5.5420 5.5420 5.5497 5.5497 7.5441 7.5441 7.6143 7.6143 8.0981 8.0981 8.1752 8.1752 8.8232 8.8232 8.8719 8.8719 8.9695 8.9695 9.0043 9.0043 11.0115 11.0115 11.0278 11.0278 11.1273 11.1273 11.1401 11.1401 11.7166 11.7166 11.7244 11.7244 11.9888 11.9888 12.0132 12.0132 12.1302 12.1302 12.1403 12.1403 12.3756 12.3756 12.3842 12.3842 13.1441 13.1441 13.1442 13.1442 13.4527 13.4527 13.4575 13.4575 14.4003 14.4003 14.4113 14.4113 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 = 0.4286-0.3174-0.2917 ( 3932 PWs) bands (ev): -1.6430 -1.6430 -1.6430 -1.6430 -1.5631 -1.5631 -1.5631 -1.5631 5.1119 5.1119 5.1119 5.1119 5.2247 5.2247 5.2247 5.2247 8.2496 8.2496 8.2496 8.2496 8.3350 8.3350 8.3350 8.3350 8.7937 8.7937 8.7937 8.7937 9.0977 9.0977 9.0977 9.0977 11.0112 11.0112 11.0112 11.0112 11.0319 11.0319 11.0319 11.0319 11.6985 11.6985 11.6985 11.6985 12.0564 12.0564 12.0564 12.0564 12.0971 12.0971 12.0971 12.0971 12.3396 12.3396 12.3396 12.3396 13.5505 13.5505 13.5505 13.5505 13.7522 13.7522 13.7522 13.7522 14.0788 14.0788 14.0788 14.0788 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 12.9921 ev ! total energy = -328.08775987 Ry Harris-Foulkes estimate = -328.08775987 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.24842675 Ry hartree contribution = 49.94699625 Ry xc contribution = -150.13255040 Ry ewald contribution = -245.15038084 Ry smearing contrib. (-TS) = -0.00025163 Ry convergence has been achieved in 9 iterations Writing output data file FeSe.save init_run : 2.18s CPU 2.37s WALL ( 1 calls) electrons : 55.89s CPU 56.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.08s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 48.64s CPU 49.46s WALL ( 10 calls) sum_band : 6.68s CPU 6.80s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.52s CPU 0.55s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 756 calls) cegterg : 46.75s CPU 47.40s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.73s WALL ( 360 calls) addusdens : 0.19s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 27.61s CPU 28.17s WALL ( 1392 calls) s_psi : 4.41s CPU 4.38s WALL ( 1392 calls) g_psi : 0.06s CPU 0.06s WALL ( 996 calls) cdiaghg : 11.42s CPU 11.66s WALL ( 1320 calls) cegterg:over : 1.72s CPU 1.72s WALL ( 996 calls) cegterg:upda : 1.38s CPU 1.27s WALL ( 996 calls) cegterg:last : 0.50s CPU 0.48s WALL ( 369 calls) cdiaghg:chol : 0.70s CPU 0.69s WALL ( 1320 calls) cdiaghg:inve : 0.45s CPU 0.46s WALL ( 1320 calls) cdiaghg:para : 0.72s CPU 0.80s WALL ( 2640 calls) Called by h_psi: h_psi:vloc : 22.30s CPU 22.82s WALL ( 1392 calls) h_psi:vnl : 5.22s CPU 5.26s WALL ( 1392 calls) add_vuspsi : 2.78s CPU 2.77s WALL ( 1392 calls) General routines calbec : 3.19s CPU 3.24s WALL ( 1752 calls) fft : 0.07s CPU 0.06s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 24.69s CPU 25.20s WALL ( 340800 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 9.72s CPU 9.70s WALL ( 341184 calls) PWSCF : 1m 1.28s CPU 1m 3.63s WALL This run was terminated on: 18:19:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=