Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:12:57 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 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 53 53 15 2423 2423 363 Max 54 54 16 2429 2429 366 Sum 1911 1911 545 87355 87355 13081 bravais-lattice index = 14 lattice parameter (alat) = 6.9396 a.u. unit-cell volume = 903.0430 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.939641 celldm(2)= 1.558478 celldm(3)= 1.733791 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 1.558478 0.000000 ) a(3) = ( 0.000000 0.000000 1.733791 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.641652 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576771 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Mn 15.00 54.93800 Mn( 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 ) ( 0.7792392 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8668954 ) 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 ) ( -0.7792392 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8668954 ) 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 ) ( -0.7792392 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8668954 ) 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 ) ( 0.7792392 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8668954 ) 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 0.1441927), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2883854), wk = 0.0089286 k( 4) = ( 0.0000000 0.1604129 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1604129 0.1441927), wk = 0.0357143 k( 6) = ( 0.0000000 0.1604129 -0.2883854), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3208258 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3208258 0.1441927), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3208258 -0.2883854), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1441927), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2883854), wk = 0.0178571 k( 13) = ( 0.1428571 0.1604129 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1604129 0.1441927), wk = 0.0714286 k( 15) = ( 0.1428571 0.1604129 -0.2883854), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3208258 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3208258 0.1441927), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3208258 -0.2883854), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1441927), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2883854), wk = 0.0178571 k( 22) = ( 0.2857143 0.1604129 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1604129 0.1441927), wk = 0.0714286 k( 24) = ( 0.2857143 0.1604129 -0.2883854), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3208258 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3208258 0.1441927), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3208258 -0.2883854), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1441927), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2883854), wk = 0.0178571 k( 31) = ( 0.4285714 0.1604129 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1604129 0.1441927), wk = 0.0714286 k( 33) = ( 0.4285714 0.1604129 -0.2883854), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3208258 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3208258 0.1441927), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3208258 -0.2883854), 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: 87355 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 618, 96) NL pseudopotentials 0.91 Mb ( 309, 192) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2427) G-vector shells 0.01 Mb ( 1240) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.62 Mb ( 618, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 79.99701, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 55.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 17.4 secs total energy = -900.44430714 Ry Harris-Foulkes estimate = -901.49260315 Ry estimated scf accuracy < 1.35005925 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.6 total cpu time spent up to now is 33.9 secs total energy = -898.38643377 Ry Harris-Foulkes estimate = -903.38782233 Ry estimated scf accuracy < 23.27481793 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.4 total cpu time spent up to now is 49.2 secs total energy = -901.13753922 Ry Harris-Foulkes estimate = -901.20761682 Ry estimated scf accuracy < 0.35156978 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 1.7 total cpu time spent up to now is 58.5 secs total energy = -901.15355138 Ry Harris-Foulkes estimate = -901.16189787 Ry estimated scf accuracy < 0.04433382 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-05, avg # of iterations = 3.9 total cpu time spent up to now is 71.3 secs total energy = -901.16401150 Ry Harris-Foulkes estimate = -901.16428905 Ry estimated scf accuracy < 0.00120554 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.9 total cpu time spent up to now is 83.3 secs total energy = -901.16405907 Ry Harris-Foulkes estimate = -901.16421611 Ry estimated scf accuracy < 0.00075660 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-07, avg # of iterations = 1.9 total cpu time spent up to now is 92.8 secs total energy = -901.16409637 Ry Harris-Foulkes estimate = -901.16413101 Ry estimated scf accuracy < 0.00009665 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.9 total cpu time spent up to now is 105.7 secs total energy = -901.16412197 Ry Harris-Foulkes estimate = -901.16413110 Ry estimated scf accuracy < 0.00004952 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-08, avg # of iterations = 1.4 total cpu time spent up to now is 114.8 secs total energy = -901.16412324 Ry Harris-Foulkes estimate = -901.16412477 Ry estimated scf accuracy < 0.00000717 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 3.9 total cpu time spent up to now is 127.2 secs total energy = -901.16412474 Ry Harris-Foulkes estimate = -901.16412480 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 137.0 secs total energy = -901.16412476 Ry Harris-Foulkes estimate = -901.16412477 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-11, avg # of iterations = 3.2 total cpu time spent up to now is 148.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10911 PWs) bands (ev): -67.3961 -67.3961 -67.3911 -67.3911 -67.3834 -67.3834 -67.3832 -67.3832 -37.1890 -37.1890 -37.1855 -37.1855 -37.1603 -37.1603 -37.1558 -37.1558 -36.0380 -36.0380 -36.0359 -36.0359 -35.9840 -35.9840 -35.9814 -35.9814 -35.9255 -35.9255 -35.9167 -35.9167 -35.9138 -35.9138 -35.9058 -35.9058 -1.8133 -1.8133 0.1982 0.1982 0.5930 0.5930 0.6498 0.6498 5.2292 5.2292 5.4241 5.4241 7.4932 7.4932 7.8390 7.8390 7.9669 7.9669 8.1239 8.1239 8.1875 8.1875 8.3026 8.3026 9.1482 9.1482 9.2358 9.2358 9.4719 9.4719 10.0639 10.0639 10.1776 10.1776 10.2642 10.2642 10.3974 10.3974 10.6166 10.6166 10.7866 10.7866 10.8560 10.8560 10.8988 10.8988 10.9931 10.9931 11.0355 11.0355 11.1782 11.1782 11.2158 11.2158 12.0974 12.0974 12.2766 12.2766 12.4099 12.4099 12.7440 12.7440 13.0906 13.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9677 0.9677 0.0008 0.0008 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 0.1442 ( 10904 PWs) bands (ev): -67.3940 -67.3940 -67.3936 -67.3936 -67.3835 -67.3835 -67.3814 -67.3814 -37.1885 -37.1885 -37.1860 -37.1860 -37.1596 -37.1596 -37.1564 -37.1564 -36.0378 -36.0378 -36.0362 -36.0362 -35.9837 -35.9837 -35.9817 -35.9817 -35.9246 -35.9246 -35.9187 -35.9187 -35.9119 -35.9119 -35.9066 -35.9066 -1.6264 -1.6264 -0.3550 -0.3550 0.6959 0.6959 0.7870 0.7870 5.3614 5.3614 6.1191 6.1191 6.9543 6.9543 7.6131 7.6131 8.0087 8.0087 8.1809 8.1809 8.2171 8.2171 8.6772 8.6772 9.0924 9.0924 9.2383 9.2383 9.4356 9.4356 9.7059 9.7059 9.8498 9.8498 9.9945 9.9945 10.3229 10.3229 10.7044 10.7044 10.7916 10.7916 10.9216 10.9216 10.9969 10.9969 11.0504 11.0504 11.0944 11.0944 11.1352 11.1352 11.3312 11.3312 12.1928 12.1928 12.2722 12.2722 12.3289 12.3289 12.3841 12.3841 13.4563 13.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9090 0.9090 0.2825 0.2825 0.0193 0.0193 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 0.0000-0.2884 ( 10930 PWs) bands (ev): -67.3948 -67.3948 -67.3948 -67.3948 -67.3839 -67.3839 -67.3839 -67.3839 -37.1873 -37.1873 -37.1873 -37.1873 -37.1580 -37.1580 -37.1580 -37.1580 -36.0370 -36.0370 -36.0370 -36.0370 -35.9827 -35.9827 -35.9827 -35.9827 -35.9220 -35.9220 -35.9220 -35.9220 -35.9090 -35.9090 -35.9090 -35.9090 -1.0985 -1.0985 -1.0985 -1.0985 0.7896 0.7896 0.7896 0.7896 5.9897 5.9897 5.9897 5.9897 7.4267 7.4267 7.4267 7.4267 8.0713 8.0713 8.0713 8.0713 8.2336 8.2336 8.2336 8.2336 9.2855 9.2855 9.2855 9.2855 9.3992 9.3992 9.3992 9.3992 9.5251 9.5251 9.5251 9.5251 10.5198 10.5198 10.5198 10.5198 10.8652 10.8652 10.8652 10.8652 11.0342 11.0342 11.0342 11.0342 11.1017 11.1017 11.1017 11.1017 11.8968 11.8968 11.8968 11.8968 12.2431 12.2431 12.2431 12.2431 12.7967 12.7967 12.7967 12.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9705 0.9705 0.9705 0.9705 0.1875 0.1875 0.1875 0.1875 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 0.1604-0.0000 ( 10911 PWs) bands (ev): -67.3946 -67.3946 -67.3913 -67.3913 -67.3857 -67.3857 -67.3826 -67.3826 -37.1846 -37.1846 -37.1809 -37.1809 -37.1643 -37.1643 -37.1599 -37.1599 -36.0304 -36.0304 -36.0281 -36.0281 -35.9922 -35.9922 -35.9896 -35.9896 -35.9239 -35.9239 -35.9157 -35.9157 -35.9151 -35.9151 -35.9073 -35.9073 -1.5777 -1.5777 -0.0488 -0.0488 0.4148 0.4148 0.5740 0.5740 5.3987 5.3987 6.1154 6.1154 6.4883 6.4883 8.1980 8.1980 8.2115 8.2115 8.3858 8.3858 8.4413 8.4413 8.5468 8.5468 9.0877 9.0877 9.1477 9.1477 9.5068 9.5068 9.7460 9.7460 9.7807 9.7807 10.1912 10.1912 10.2603 10.2603 10.5470 10.5470 10.7307 10.7307 10.8378 10.8378 10.9523 10.9523 11.0181 11.0181 11.1207 11.1207 11.2848 11.2848 11.5380 11.5380 11.7307 11.7307 11.9414 11.9414 12.7655 12.7655 13.0225 13.0225 13.2075 13.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9907 0.9907 0.0540 0.0540 0.0000 0.0000 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 0.1604 0.1442 ( 10893 PWs) bands (ev): -67.3929 -67.3929 -67.3906 -67.3906 -67.3842 -67.3842 -67.3834 -67.3834 -37.1841 -37.1841 -37.1815 -37.1815 -37.1636 -37.1636 -37.1605 -37.1605 -36.0300 -36.0300 -36.0285 -36.0285 -35.9917 -35.9917 -35.9900 -35.9900 -35.9229 -35.9229 -35.9178 -35.9178 -35.9129 -35.9129 -35.9082 -35.9082 -1.4000 -1.4000 -0.2670 -0.2670 0.2402 0.2402 0.6300 0.6300 5.8388 5.8388 6.2591 6.2591 6.6205 6.6205 8.0338 8.0338 8.2523 8.2523 8.3115 8.3115 8.4204 8.4204 8.6601 8.6601 9.0500 9.0500 9.1347 9.1347 9.1685 9.1685 9.5635 9.5635 9.6037 9.6037 10.1264 10.1264 10.2607 10.2607 10.5323 10.5323 10.7168 10.7168 10.7389 10.7389 10.9243 10.9243 11.0677 11.0677 11.1155 11.1155 11.3716 11.3716 11.8614 11.8614 11.9825 11.9825 12.1604 12.1604 12.6081 12.6081 12.7296 12.7296 12.9451 12.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7375 0.7375 0.0769 0.0769 0.0000 0.0000 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 0.1604-0.2884 ( 10920 PWs) bands (ev): -67.3929 -67.3929 -67.3929 -67.3929 -67.3851 -67.3851 -67.3851 -67.3851 -37.1829 -37.1829 -37.1829 -37.1829 -37.1620 -37.1620 -37.1620 -37.1620 -36.0293 -36.0293 -36.0293 -36.0293 -35.9909 -35.9909 -35.9909 -35.9909 -35.9207 -35.9207 -35.9207 -35.9207 -35.9104 -35.9104 -35.9104 -35.9104 -0.9054 -0.9054 -0.9054 -0.9054 0.4325 0.4325 0.4325 0.4325 6.3103 6.3103 6.3103 6.3103 7.4311 7.4311 7.4311 7.4311 8.2105 8.2105 8.2105 8.2105 8.3712 8.3712 8.3712 8.3712 8.9954 8.9954 8.9954 8.9954 9.3151 9.3151 9.3151 9.3151 9.7840 9.7840 9.7840 9.7840 10.4599 10.4599 10.4599 10.4599 10.6036 10.6036 10.6036 10.6036 10.9611 10.9611 10.9611 10.9611 11.3403 11.3403 11.3403 11.3403 12.1371 12.1371 12.1371 12.1371 12.4337 12.4337 12.4337 12.4337 12.5644 12.5644 12.5644 12.5644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3208 0.0000 ( 10902 PWs) bands (ev): -67.3887 -67.3887 -67.3887 -67.3887 -67.3880 -67.3880 -67.3880 -67.3880 -37.1742 -37.1742 -37.1742 -37.1742 -37.1702 -37.1702 -37.1702 -37.1702 -36.0115 -36.0115 -36.0115 -36.0115 -36.0091 -36.0091 -36.0091 -36.0091 -35.9198 -35.9198 -35.9198 -35.9198 -35.9112 -35.9112 -35.9112 -35.9112 -0.9147 -0.9147 -0.9147 -0.9147 0.4925 0.4925 0.4925 0.4925 5.6611 5.6611 5.6611 5.6611 7.8843 7.8843 7.8843 7.8843 8.5400 8.5400 8.5400 8.5400 8.6247 8.6247 8.6247 8.6247 8.9554 8.9554 8.9554 8.9554 9.0141 9.0141 9.0141 9.0141 10.1088 10.1088 10.1088 10.1088 10.4941 10.4941 10.4941 10.4941 10.4967 10.4967 10.4967 10.4967 11.0767 11.0767 11.0767 11.0767 11.1507 11.1507 11.1507 11.1507 11.3880 11.3880 11.3880 11.3880 12.7116 12.7116 12.7116 12.7116 13.5026 13.5026 13.5026 13.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5916 0.5916 0.5916 0.5916 0.0062 0.0062 0.0062 0.0062 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 = 0.0000-0.3208 0.1442 ( 10910 PWs) bands (ev): -67.3900 -67.3900 -67.3900 -67.3900 -67.3875 -67.3875 -67.3875 -67.3875 -37.1740 -37.1740 -37.1740 -37.1740 -37.1704 -37.1704 -37.1704 -37.1704 -36.0114 -36.0114 -36.0114 -36.0114 -36.0093 -36.0093 -36.0093 -36.0093 -35.9193 -35.9193 -35.9193 -35.9193 -35.9118 -35.9118 -35.9118 -35.9118 -0.7750 -0.7750 -0.7750 -0.7750 0.2499 0.2499 0.2499 0.2499 6.0647 6.0647 6.0647 6.0647 7.6783 7.6783 7.6783 7.6783 8.5093 8.5093 8.5093 8.5093 8.6037 8.6037 8.6037 8.6037 8.9564 8.9564 8.9564 8.9564 9.0237 9.0237 9.0237 9.0237 10.0680 10.0680 10.0680 10.0680 10.4311 10.4311 10.4311 10.4311 10.5053 10.5053 10.5053 10.5053 10.9437 10.9437 10.9437 10.9437 11.2831 11.2831 11.2831 11.2831 11.6564 11.6564 11.6564 11.6564 12.9354 12.9354 12.9354 12.9354 13.0176 13.0176 13.0176 13.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3208-0.2884 ( 10896 PWs) bands (ev): -67.3887 -67.3887 -67.3887 -67.3887 -67.3873 -67.3873 -67.3873 -67.3873 -37.1737 -37.1737 -37.1737 -37.1737 -37.1707 -37.1707 -37.1707 -37.1707 -36.0111 -36.0111 -36.0111 -36.0111 -36.0095 -36.0095 -36.0095 -36.0095 -35.9187 -35.9187 -35.9187 -35.9187 -35.9124 -35.9124 -35.9124 -35.9124 -0.5278 -0.5278 -0.5278 -0.5278 -0.0923 -0.0923 -0.0923 -0.0923 6.8515 6.8515 6.8515 6.8515 7.0297 7.0297 7.0297 7.0297 8.4734 8.4734 8.4734 8.4734 8.6316 8.6316 8.6316 8.6316 8.9565 8.9565 8.9565 8.9565 9.0753 9.0753 9.0753 9.0753 10.0742 10.0742 10.0742 10.0742 10.3358 10.3358 10.3358 10.3358 10.5202 10.5202 10.5202 10.5202 10.8001 10.8001 10.8001 10.8001 11.4943 11.4943 11.4943 11.4943 12.0938 12.0938 12.0938 12.0938 12.3884 12.3884 12.3884 12.3884 13.1640 13.1640 13.1640 13.1640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10898 PWs) bands (ev): -67.3923 -67.3923 -67.3910 -67.3910 -67.3844 -67.3844 -67.3834 -67.3834 -37.1891 -37.1891 -37.1859 -37.1859 -37.1604 -37.1604 -37.1563 -37.1563 -36.0381 -36.0381 -36.0362 -36.0362 -35.9840 -35.9840 -35.9816 -35.9816 -35.9257 -35.9257 -35.9176 -35.9176 -35.9140 -35.9140 -35.9066 -35.9066 -1.6275 -1.6275 0.2806 0.2806 0.6549 0.6549 0.6949 0.6949 5.4446 5.4446 5.5512 5.5512 7.2548 7.2548 7.8830 7.8830 7.9152 7.9152 8.0413 8.0413 8.0653 8.0653 8.2569 8.2569 8.4560 8.4560 9.0874 9.0874 9.6991 9.6991 9.8543 9.8543 9.8788 9.8788 10.0486 10.0486 10.4444 10.4444 10.6696 10.6696 10.7914 10.7914 10.8985 10.8985 10.9487 10.9487 11.0068 11.0068 11.1272 11.1272 11.1879 11.1879 11.2045 11.2045 11.8941 11.8941 12.2491 12.2491 12.4573 12.4573 12.6380 12.6380 13.1775 13.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9959 0.9959 0.0342 0.0342 0.0004 0.0004 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 = 0.1429-0.0000 0.1442 ( 10908 PWs) bands (ev): -67.3949 -67.3949 -67.3919 -67.3919 -67.3836 -67.3836 -67.3825 -67.3825 -37.1886 -37.1886 -37.1864 -37.1864 -37.1598 -37.1598 -37.1569 -37.1569 -36.0378 -36.0378 -36.0364 -36.0364 -35.9837 -35.9837 -35.9820 -35.9820 -35.9247 -35.9247 -35.9195 -35.9195 -35.9123 -35.9123 -35.9074 -35.9074 -1.4456 -1.4456 -0.2256 -0.2256 0.7344 0.7344 0.8141 0.8141 5.5747 5.5747 6.2352 6.2352 7.1170 7.1170 7.3458 7.3458 7.8485 7.8485 7.9583 7.9583 8.1700 8.1700 8.5844 8.5844 8.6462 8.6462 8.7512 8.7512 9.4899 9.4899 9.6496 9.6496 9.6812 9.6812 9.8865 9.8865 10.4591 10.4591 10.6913 10.6913 10.8546 10.8546 10.9719 10.9719 11.0270 11.0270 11.0604 11.0604 11.1277 11.1277 11.1538 11.1538 11.3034 11.3034 11.8578 11.8578 12.2333 12.2333 12.4263 12.4263 12.6593 12.6593 13.3669 13.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9824 0.9824 0.8273 0.8273 0.0330 0.0330 0.0050 0.0050 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 = 0.1429-0.0000-0.2884 ( 10918 PWs) bands (ev): -67.3937 -67.3937 -67.3937 -67.3937 -67.3836 -67.3836 -67.3836 -67.3836 -37.1876 -37.1876 -37.1875 -37.1875 -37.1583 -37.1583 -37.1583 -37.1583 -36.0372 -36.0372 -36.0371 -36.0371 -35.9829 -35.9829 -35.9828 -35.9828 -35.9225 -35.9225 -35.9223 -35.9223 -35.9097 -35.9097 -35.9096 -35.9096 -0.9342 -0.9342 -0.9342 -0.9342 0.8144 0.8144 0.8146 0.8146 6.1933 6.1933 6.1977 6.1977 7.4987 7.4987 7.5098 7.5098 7.6730 7.6730 7.6852 7.6852 8.0755 8.0755 8.0849 8.0849 8.8875 8.8875 8.9292 8.9292 9.1526 9.1526 9.1785 9.1785 9.6671 9.6671 9.6806 9.6806 10.6401 10.6401 10.6432 10.6432 10.8591 10.8591 10.8768 10.8768 11.0531 11.0531 11.0672 11.0672 11.1230 11.1230 11.1320 11.1320 11.7037 11.7037 11.7370 11.7370 12.2102 12.2102 12.2152 12.2152 13.3258 13.3258 13.3635 13.3635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8913 0.8913 0.7438 0.7438 0.0458 0.0458 0.0242 0.0242 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 0.1604-0.0000 ( 10892 PWs) bands (ev): -67.3929 -67.3929 -67.3902 -67.3902 -67.3849 -67.3849 -67.3826 -67.3826 -37.1846 -37.1846 -37.1813 -37.1813 -37.1643 -37.1643 -37.1604 -37.1604 -36.0304 -36.0304 -36.0284 -36.0284 -35.9921 -35.9921 -35.9899 -35.9899 -35.9240 -35.9240 -35.9161 -35.9161 -35.9157 -35.9157 -35.9083 -35.9083 -1.3996 -1.3996 0.0538 0.0538 0.4828 0.4828 0.6343 0.6343 5.5734 5.5734 6.2066 6.2066 6.5709 6.5709 7.7683 7.7683 8.0984 8.0984 8.2635 8.2635 8.3514 8.3514 8.4701 8.4701 8.5951 8.5951 9.0729 9.0729 9.1477 9.1477 9.5322 9.5322 10.0516 10.0516 10.1894 10.1894 10.2380 10.2380 10.5589 10.5589 10.7095 10.7095 10.7907 10.7907 10.8934 10.8934 11.0366 11.0366 11.2326 11.2326 11.2751 11.2751 11.3848 11.3848 11.9568 11.9568 12.2150 12.2150 12.5774 12.5774 12.8982 12.8982 13.0397 13.0397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9650 0.9650 0.0000 0.0000 0.0000 0.0000 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 0.1604 0.1442 ( 10904 PWs) bands (ev): -67.3922 -67.3922 -67.3912 -67.3912 -67.3852 -67.3852 -67.3838 -67.3838 -37.1842 -37.1842 -37.1818 -37.1818 -37.1637 -37.1637 -37.1609 -37.1609 -36.0301 -36.0301 -36.0287 -36.0287 -35.9918 -35.9918 -35.9902 -35.9902 -35.9232 -35.9232 -35.9183 -35.9183 -35.9135 -35.9135 -35.9091 -35.9091 -1.2273 -1.2273 -0.1465 -0.1465 0.3264 0.3264 0.6753 0.6753 5.9910 5.9910 6.3355 6.3355 6.6022 6.6022 7.7951 7.7951 8.0980 8.0980 8.2097 8.2097 8.3346 8.3346 8.4856 8.4856 8.5128 8.5128 8.8076 8.8076 9.1114 9.1114 9.4428 9.4428 9.9757 9.9757 10.0666 10.0666 10.3379 10.3379 10.5056 10.5056 10.6612 10.6612 10.7718 10.7718 10.9306 10.9306 11.0630 11.0630 11.1179 11.1179 11.3839 11.3839 11.6162 11.6162 11.9700 11.9700 12.1587 12.1587 12.5463 12.5463 12.7955 12.7955 12.9158 12.9158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7989 0.7989 0.0653 0.0653 0.0000 0.0000 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 0.1604-0.2884 ( 10910 PWs) bands (ev): -67.3925 -67.3925 -67.3925 -67.3925 -67.3842 -67.3842 -67.3842 -67.3842 -37.1831 -37.1831 -37.1830 -37.1830 -37.1623 -37.1623 -37.1623 -37.1623 -36.0294 -36.0294 -36.0294 -36.0294 -35.9911 -35.9911 -35.9910 -35.9910 -35.9211 -35.9211 -35.9209 -35.9209 -35.9112 -35.9112 -35.9110 -35.9110 -0.7506 -0.7506 -0.7505 -0.7505 0.4976 0.4976 0.4977 0.4977 6.3657 6.3657 6.3685 6.3685 7.3385 7.3385 7.3422 7.3422 7.9655 7.9655 7.9912 7.9912 8.2795 8.2795 8.3082 8.3082 8.8898 8.8898 8.9085 8.9085 8.9707 8.9707 9.0016 9.0016 10.0059 10.0059 10.0248 10.0248 10.4031 10.4031 10.4089 10.4089 10.6730 10.6730 10.6785 10.6785 10.9492 10.9492 10.9622 10.9622 11.3184 11.3184 11.3194 11.3194 11.8834 11.8834 11.9083 11.9083 12.2465 12.2465 12.2591 12.2591 12.8661 12.8661 12.8924 12.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.3208 0.0000 ( 10910 PWs) bands (ev): -67.3890 -67.3890 -67.3890 -67.3890 -67.3880 -67.3880 -67.3880 -67.3880 -37.1743 -37.1743 -37.1743 -37.1743 -37.1706 -37.1706 -37.1706 -37.1706 -36.0115 -36.0115 -36.0115 -36.0115 -36.0094 -36.0094 -36.0094 -36.0094 -35.9200 -35.9200 -35.9200 -35.9200 -35.9122 -35.9122 -35.9122 -35.9122 -0.7627 -0.7627 -0.7625 -0.7625 0.5529 0.5529 0.5569 0.5569 5.8478 5.8478 5.8505 5.8505 7.6596 7.6596 7.6618 7.6618 7.9619 7.9619 8.0103 8.0103 8.6022 8.6022 8.6178 8.6178 8.8460 8.8460 8.8546 8.8546 8.9883 8.9883 9.0019 9.0019 10.2313 10.2313 10.2360 10.2360 10.3661 10.3661 10.3813 10.3813 10.5397 10.5397 10.5433 10.5433 11.0464 11.0464 11.0856 11.0856 11.1486 11.1486 11.1682 11.1682 11.5596 11.5596 11.5643 11.5643 12.1494 12.1494 12.1617 12.1617 13.3335 13.3335 13.3417 13.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9304 0.9304 0.4297 0.4297 0.0073 0.0073 0.0017 0.0017 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 = 0.1429-0.3208 0.1442 ( 10914 PWs) bands (ev): -67.3896 -67.3896 -67.3896 -67.3896 -67.3878 -67.3878 -67.3878 -67.3878 -37.1741 -37.1741 -37.1740 -37.1740 -37.1709 -37.1709 -37.1709 -37.1709 -36.0114 -36.0114 -36.0114 -36.0114 -36.0096 -36.0096 -36.0096 -36.0096 -35.9195 -35.9195 -35.9195 -35.9195 -35.9127 -35.9127 -35.9127 -35.9127 -0.6294 -0.6294 -0.6294 -0.6294 0.3336 0.3336 0.3364 0.3364 6.1572 6.1572 6.1614 6.1614 7.4164 7.4164 7.4166 7.4166 8.1028 8.1028 8.1417 8.1417 8.6147 8.6147 8.6187 8.6187 8.8075 8.8075 8.8251 8.8251 9.0151 9.0151 9.0505 9.0505 10.1916 10.1916 10.1964 10.1964 10.3323 10.3323 10.3457 10.3457 10.5159 10.5159 10.5310 10.5310 10.9703 10.9703 10.9851 10.9851 11.2641 11.2641 11.2662 11.2662 11.7521 11.7521 11.7541 11.7541 12.2424 12.2424 12.2537 12.2537 12.8672 12.8672 12.8752 12.8752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.3208-0.2884 ( 10888 PWs) bands (ev): -67.3875 -67.3875 -67.3875 -67.3875 -67.3875 -67.3875 -67.3875 -67.3875 -37.1738 -37.1738 -37.1738 -37.1738 -37.1711 -37.1711 -37.1711 -37.1711 -36.0112 -36.0112 -36.0112 -36.0112 -36.0097 -36.0097 -36.0097 -36.0097 -35.9189 -35.9189 -35.9189 -35.9189 -35.9132 -35.9132 -35.9132 -35.9132 -0.3961 -0.3961 -0.3961 -0.3961 0.0207 0.0207 0.0207 0.0207 6.8073 6.8073 6.8073 6.8073 6.8279 6.8279 6.8279 6.8279 8.3564 8.3564 8.3564 8.3564 8.5028 8.5028 8.5028 8.5028 8.8058 8.8058 8.8058 8.8058 9.0997 9.0997 9.0997 9.0997 10.2245 10.2245 10.2245 10.2245 10.2804 10.2804 10.2804 10.2804 10.4904 10.4904 10.4904 10.4904 10.8289 10.8289 10.8289 10.8289 11.5959 11.5959 11.5959 11.5959 12.0189 12.0189 12.0189 12.0189 12.1396 12.1396 12.1396 12.1396 12.4161 12.4161 12.4161 12.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10910 PWs) bands (ev): -67.3924 -67.3924 -67.3924 -67.3924 -67.3844 -67.3844 -67.3832 -67.3832 -37.1890 -37.1890 -37.1868 -37.1868 -37.1604 -37.1604 -37.1576 -37.1576 -36.0380 -36.0380 -36.0367 -36.0367 -35.9841 -35.9841 -35.9824 -35.9824 -35.9258 -35.9258 -35.9201 -35.9201 -35.9140 -35.9140 -35.9089 -35.9089 -1.0997 -1.0997 0.4901 0.4901 0.7001 0.7001 0.7900 0.7900 5.7616 5.7616 6.0350 6.0350 6.9119 6.9119 7.0263 7.0263 7.5053 7.5053 7.9390 7.9390 8.0689 8.0689 8.2447 8.2447 8.2815 8.2815 8.7381 8.7381 9.0654 9.0654 9.2601 9.2601 9.6813 9.6813 10.2333 10.2333 10.5747 10.5747 10.6363 10.6363 10.8457 10.8457 10.8763 10.8763 10.9273 10.9273 10.9328 10.9328 11.0851 11.0851 11.2051 11.2051 11.2728 11.2728 11.9705 11.9705 12.1466 12.1466 12.2227 12.2227 12.4531 12.4531 12.7765 12.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4379 0.4379 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1442 ( 10924 PWs) bands (ev): -67.3938 -67.3938 -67.3928 -67.3928 -67.3858 -67.3858 -67.3825 -67.3825 -37.1888 -37.1888 -37.1871 -37.1871 -37.1600 -37.1600 -37.1580 -37.1580 -36.0379 -36.0379 -36.0369 -36.0369 -35.9838 -35.9838 -35.9827 -35.9827 -35.9251 -35.9251 -35.9212 -35.9212 -35.9130 -35.9130 -35.9095 -35.9095 -0.9350 -0.9350 0.1093 0.1093 0.8008 0.8008 0.8035 0.8035 6.0100 6.0100 6.2265 6.2265 6.9903 6.9903 7.0498 7.0498 7.4456 7.4456 7.5666 7.5666 7.8984 7.8984 8.2432 8.2432 8.4897 8.4897 8.6733 8.6733 9.1411 9.1411 9.3020 9.3020 9.4775 9.4775 10.0173 10.0173 10.6423 10.6423 10.6822 10.6822 10.8628 10.8628 10.9094 10.9094 10.9936 10.9936 11.0338 11.0338 11.1051 11.1051 11.2215 11.2215 11.2600 11.2600 11.6403 11.6403 12.0758 12.0758 12.1688 12.1688 12.7633 12.7633 12.9218 12.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9713 0.9713 0.1523 0.1523 0.0000 0.0000 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 = 0.2857-0.0000-0.2884 ( 10932 PWs) bands (ev): -67.3941 -67.3941 -67.3941 -67.3941 -67.3841 -67.3841 -67.3841 -67.3841 -37.1880 -37.1880 -37.1879 -37.1879 -37.1590 -37.1590 -37.1590 -37.1590 -36.0374 -36.0374 -36.0374 -36.0374 -35.9834 -35.9834 -35.9832 -35.9832 -35.9234 -35.9234 -35.9232 -35.9232 -35.9112 -35.9112 -35.9110 -35.9110 -0.4817 -0.4817 -0.4815 -0.4815 0.8241 0.8241 0.8246 0.8246 6.4458 6.4458 6.4546 6.4546 6.7772 6.7772 6.7773 6.7773 7.5008 7.5008 7.5013 7.5013 8.1437 8.1437 8.1491 8.1491 8.7062 8.7062 8.7496 8.7496 8.8548 8.8548 8.9009 8.9009 9.6621 9.6621 9.6721 9.6721 10.7495 10.7495 10.7774 10.7774 10.8573 10.8573 10.8808 10.8808 11.0301 11.0301 11.0447 11.0447 11.1158 11.1158 11.1380 11.1380 11.4674 11.4674 11.4776 11.4776 11.9787 11.9787 12.0046 12.0046 12.7358 12.7358 12.7593 12.7593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9780 0.9780 0.9384 0.9384 0.0753 0.0753 0.0157 0.0157 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 0.1604-0.0000 ( 10925 PWs) bands (ev): -67.3922 -67.3922 -67.3917 -67.3917 -67.3868 -67.3868 -67.3841 -67.3841 -37.1846 -37.1846 -37.1823 -37.1823 -37.1644 -37.1644 -37.1616 -37.1616 -36.0304 -36.0304 -36.0290 -36.0290 -35.9922 -35.9922 -35.9907 -35.9907 -35.9241 -35.9241 -35.9185 -35.9185 -35.9158 -35.9158 -35.9106 -35.9106 -0.8976 -0.8976 0.3164 0.3164 0.6341 0.6341 0.6945 0.6945 6.0072 6.0072 6.3586 6.3586 6.6229 6.6229 6.7101 6.7101 7.6879 7.6879 7.9746 7.9746 8.1496 8.1496 8.2511 8.2511 8.4705 8.4705 8.5308 8.5308 8.9784 8.9784 9.0300 9.0300 10.0170 10.0170 10.2799 10.2799 10.4157 10.4157 10.5376 10.5376 10.6472 10.6472 10.7575 10.7575 10.7816 10.7816 11.1113 11.1113 11.2359 11.2359 11.2661 11.2661 11.5057 11.5057 11.8530 11.8530 11.9071 11.9071 12.0867 12.0867 12.5413 12.5413 12.7966 12.7966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1019 0.1019 0.0000 0.0000 0.0000 0.0000 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 0.1604 0.1442 ( 10919 PWs) bands (ev): -67.3922 -67.3922 -67.3920 -67.3920 -67.3857 -67.3857 -67.3842 -67.3842 -37.1843 -37.1843 -37.1827 -37.1827 -37.1640 -37.1640 -37.1620 -37.1620 -36.0302 -36.0302 -36.0292 -36.0292 -35.9920 -35.9920 -35.9909 -35.9909 -35.9235 -35.9235 -35.9198 -35.9198 -35.9146 -35.9146 -35.9112 -35.9112 -0.7440 -0.7440 0.1622 0.1622 0.5203 0.5203 0.7239 0.7239 6.0634 6.0634 6.3085 6.3085 6.5120 6.5120 7.1378 7.1378 7.4134 7.4134 7.8773 7.8773 8.2045 8.2045 8.4057 8.4057 8.5221 8.5221 8.6093 8.6093 8.9637 8.9637 9.2028 9.2028 9.7417 9.7417 10.1472 10.1472 10.4910 10.4910 10.5646 10.5646 10.6740 10.6740 10.7720 10.7720 10.8900 10.8900 11.0451 11.0451 11.2227 11.2227 11.3726 11.3726 11.4864 11.4864 11.6167 11.6167 11.9925 11.9925 12.2847 12.2847 12.4124 12.4124 12.6553 12.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9363 0.9363 0.0000 0.0000 0.0000 0.0000 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 0.1604-0.2884 ( 10908 PWs) bands (ev): -67.3912 -67.3912 -67.3912 -67.3912 -67.3848 -67.3848 -67.3848 -67.3848 -37.1835 -37.1835 -37.1835 -37.1835 -37.1630 -37.1630 -37.1629 -37.1629 -36.0297 -36.0297 -36.0297 -36.0297 -35.9915 -35.9915 -35.9914 -35.9914 -35.9218 -35.9218 -35.9217 -35.9217 -35.9128 -35.9128 -35.9126 -35.9126 -0.3297 -0.3297 -0.3296 -0.3296 0.6208 0.6208 0.6212 0.6212 6.1704 6.1704 6.1740 6.1740 6.7372 6.7372 6.7372 6.7372 7.9404 7.9404 7.9468 7.9468 8.2272 8.2272 8.2286 8.2286 8.7743 8.7743 8.7860 8.7860 8.8703 8.8703 8.8888 8.8888 9.8508 9.8508 9.8613 9.8613 10.5598 10.5598 10.5705 10.5705 10.7168 10.7168 10.7299 10.7299 11.0401 11.0401 11.0497 11.0497 11.2032 11.2032 11.2108 11.2108 11.6534 11.6534 11.6583 11.6583 11.9442 11.9442 11.9687 11.9687 12.7293 12.7293 12.7385 12.7385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9551 0.9551 0.9133 0.9133 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3208 0.0000 ( 10890 PWs) bands (ev): -67.3876 -67.3876 -67.3876 -67.3876 -67.3868 -67.3868 -67.3868 -67.3868 -37.1743 -37.1743 -37.1742 -37.1742 -37.1717 -37.1717 -37.1717 -37.1717 -36.0115 -36.0115 -36.0115 -36.0115 -36.0101 -36.0101 -36.0100 -36.0100 -35.9200 -35.9200 -35.9199 -35.9199 -35.9146 -35.9146 -35.9145 -35.9145 -0.3469 -0.3469 -0.3458 -0.3458 0.6587 0.6587 0.6652 0.6652 6.2985 6.2985 6.3344 6.3344 6.9808 6.9808 7.0091 7.0091 7.0414 7.0414 7.0946 7.0946 8.4961 8.4961 8.4995 8.4995 8.7365 8.7365 8.7821 8.7821 8.8593 8.8593 8.9030 8.9030 10.1837 10.1837 10.1926 10.1926 10.3961 10.3961 10.4009 10.4009 10.6666 10.6666 10.6681 10.6681 10.8891 10.8891 10.8993 10.8993 11.3567 11.3567 11.3820 11.3820 11.6034 11.6034 11.6352 11.6352 12.0768 12.0768 12.0907 12.0907 12.3462 12.3462 12.3526 12.3526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.3208 0.1442 ( 10896 PWs) bands (ev): -67.3879 -67.3879 -67.3879 -67.3879 -67.3872 -67.3872 -67.3872 -67.3872 -37.1741 -37.1741 -37.1741 -37.1741 -37.1719 -37.1719 -37.1719 -37.1719 -36.0114 -36.0114 -36.0114 -36.0114 -36.0102 -36.0102 -36.0101 -36.0101 -35.9197 -35.9197 -35.9196 -35.9196 -35.9149 -35.9149 -35.9149 -35.9149 -0.2361 -0.2361 -0.2356 -0.2356 0.5110 0.5110 0.5157 0.5157 6.1495 6.1495 6.1595 6.1595 6.7499 6.7499 6.7502 6.7502 7.5854 7.5854 7.6381 7.6381 8.5697 8.5697 8.5707 8.5707 8.7786 8.7786 8.7905 8.7905 8.9000 8.9000 8.9043 8.9043 10.1329 10.1329 10.1392 10.1392 10.3141 10.3141 10.3255 10.3255 10.6972 10.6972 10.6979 10.6979 11.0617 11.0617 11.0680 11.0680 11.1395 11.1395 11.1500 11.1500 11.7554 11.7554 11.7663 11.7663 11.8910 11.8910 11.8949 11.8949 12.8048 12.8048 12.8142 12.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8135 0.8135 0.7331 0.7331 0.0141 0.0141 0.0066 0.0066 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 = 0.2857-0.3208-0.2884 ( 10912 PWs) bands (ev): -67.3890 -67.3890 -67.3890 -67.3890 -67.3876 -67.3876 -67.3876 -67.3876 -37.1739 -37.1739 -37.1739 -37.1739 -37.1721 -37.1721 -37.1721 -37.1721 -36.0114 -36.0114 -36.0114 -36.0114 -36.0103 -36.0103 -36.0103 -36.0103 -35.9193 -35.9193 -35.9193 -35.9193 -35.9152 -35.9152 -35.9152 -35.9152 -0.0491 -0.0491 -0.0491 -0.0491 0.2890 0.2890 0.2890 0.2890 6.1747 6.1747 6.1747 6.1747 6.4452 6.4452 6.4452 6.4452 8.2373 8.2373 8.2373 8.2373 8.5056 8.5056 8.5056 8.5056 8.6907 8.6907 8.6907 8.6907 8.9814 8.9814 8.9814 8.9814 10.1363 10.1363 10.1363 10.1363 10.2519 10.2519 10.2519 10.2519 10.6958 10.6958 10.6958 10.6958 10.9638 10.9638 10.9638 10.9638 11.4210 11.4210 11.4210 11.4210 11.5284 11.5284 11.5284 11.5284 12.1378 12.1378 12.1378 12.1378 12.6305 12.6305 12.6305 12.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 10908 PWs) bands (ev): -67.3911 -67.3911 -67.3908 -67.3908 -67.3850 -67.3850 -67.3839 -67.3839 -37.1887 -37.1887 -37.1879 -37.1879 -37.1600 -37.1600 -37.1590 -37.1590 -36.0378 -36.0378 -36.0374 -36.0374 -35.9838 -35.9838 -35.9833 -35.9833 -35.9250 -35.9250 -35.9229 -35.9229 -35.9133 -35.9133 -35.9114 -35.9114 -0.3407 -0.3407 0.3816 0.3816 0.7172 0.7172 0.8287 0.8287 5.8761 5.8761 6.6112 6.6112 6.6700 6.6700 6.9771 6.9771 7.1242 7.1242 7.2956 7.2956 7.6728 7.6728 8.0432 8.0432 8.4360 8.4360 8.7101 8.7101 8.7349 8.7349 8.7732 8.7732 9.8875 9.8875 10.1763 10.1763 10.6303 10.6303 10.6962 10.6962 10.8586 10.8586 10.9010 10.9010 10.9617 10.9617 10.9991 10.9991 11.0621 11.0621 11.0827 11.0827 11.2618 11.2618 11.4296 11.4296 11.9660 11.9660 12.0259 12.0259 12.6568 12.6568 12.8366 12.8366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9977 0.9977 0.8085 0.8085 0.4821 0.4821 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 0.1442 ( 10914 PWs) bands (ev): -67.3931 -67.3931 -67.3919 -67.3919 -67.3843 -67.3843 -67.3834 -67.3834 -37.1886 -37.1886 -37.1880 -37.1880 -37.1599 -37.1599 -37.1591 -37.1591 -36.0377 -36.0377 -36.0374 -36.0374 -35.9838 -35.9838 -35.9834 -35.9834 -35.9247 -35.9247 -35.9232 -35.9232 -35.9129 -35.9129 -35.9117 -35.9117 -0.2148 -0.2148 0.3862 0.3862 0.6032 0.6032 0.7772 0.7772 5.5894 5.5894 6.0002 6.0002 6.9780 6.9780 7.2327 7.2327 7.3714 7.3714 7.8246 7.8246 7.9090 7.9090 8.0950 8.0950 8.4482 8.4482 8.5245 8.5245 8.6767 8.6767 8.7475 8.7475 9.6734 9.6734 9.9603 9.9603 10.6335 10.6335 10.7375 10.7375 10.8433 10.8433 10.9330 10.9330 10.9571 10.9571 11.0077 11.0077 11.0243 11.0243 11.0685 11.0685 11.2603 11.2603 11.3370 11.3370 11.8083 11.8083 11.8471 11.8471 12.6117 12.6117 12.6701 12.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9957 0.9957 0.9855 0.9855 0.7257 0.7257 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 = 0.4286-0.0000-0.2884 ( 10938 PWs) bands (ev): -67.3929 -67.3929 -67.3929 -67.3929 -67.3858 -67.3858 -67.3858 -67.3858 -37.1883 -37.1883 -37.1883 -37.1883 -37.1595 -37.1595 -37.1595 -37.1595 -36.0377 -36.0377 -36.0376 -36.0376 -35.9837 -35.9837 -35.9836 -35.9836 -35.9240 -35.9240 -35.9239 -35.9239 -35.9123 -35.9123 -35.9123 -35.9123 0.1077 0.1077 0.1080 0.1080 0.6506 0.6506 0.6512 0.6512 5.5516 5.5516 5.5525 5.5525 7.3202 7.3202 7.3586 7.3586 7.5908 7.5908 7.6471 7.6471 8.1776 8.1776 8.2112 8.2112 8.4579 8.4579 8.4612 8.4612 8.9664 8.9664 8.9923 8.9923 9.4105 9.4105 9.4117 9.4117 10.7243 10.7243 10.7414 10.7414 10.8890 10.8890 10.9278 10.9278 10.9594 10.9594 10.9602 10.9602 11.0153 11.0153 11.0392 11.0392 11.2647 11.2647 11.2684 11.2684 11.7434 11.7434 11.7609 11.7609 12.3327 12.3327 12.3474 12.3474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9925 0.9925 0.9579 0.9579 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 0.1604-0.0000 ( 10916 PWs) bands (ev): -67.3905 -67.3905 -67.3890 -67.3890 -67.3872 -67.3872 -67.3856 -67.3856 -37.1843 -37.1843 -37.1835 -37.1835 -37.1640 -37.1640 -37.1630 -37.1630 -36.0302 -36.0302 -36.0297 -36.0297 -35.9920 -35.9920 -35.9914 -35.9914 -35.9233 -35.9233 -35.9213 -35.9213 -35.9151 -35.9151 -35.9132 -35.9132 -0.1911 -0.1911 0.4463 0.4463 0.5997 0.5997 0.7210 0.7210 6.0348 6.0348 6.3842 6.3842 6.4710 6.4710 6.5543 6.5543 7.0250 7.0250 7.7508 7.7508 8.0100 8.0100 8.1155 8.1155 8.5161 8.5161 8.5716 8.5716 8.6689 8.6689 8.7519 8.7519 10.0710 10.0710 10.2831 10.2831 10.3203 10.3203 10.4714 10.4714 10.7952 10.7952 10.8927 10.8927 10.9852 10.9852 11.0874 11.0874 11.1472 11.1472 11.2007 11.2007 11.3424 11.3424 11.4390 11.4390 11.8641 11.8641 12.0085 12.0085 12.2263 12.2263 12.5657 12.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.3973 0.3973 0.0080 0.0080 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1604 0.1442 ( 10921 PWs) bands (ev): -67.3914 -67.3914 -67.3911 -67.3911 -67.3860 -67.3860 -67.3852 -67.3852 -37.1842 -37.1842 -37.1836 -37.1836 -37.1638 -37.1638 -37.1632 -37.1632 -36.0301 -36.0301 -36.0298 -36.0298 -35.9919 -35.9919 -35.9916 -35.9916 -35.9230 -35.9230 -35.9216 -35.9216 -35.9147 -35.9147 -35.9134 -35.9134 -0.0808 -0.0808 0.4321 0.4321 0.5677 0.5677 0.6601 0.6601 5.6141 5.6141 5.8850 5.8850 6.5115 6.5115 6.6160 6.6160 7.5823 7.5823 7.9768 7.9768 8.1680 8.1680 8.4521 8.4521 8.5516 8.5516 8.5918 8.5918 8.6497 8.6497 8.8034 8.8034 9.8017 9.8017 10.0333 10.0333 10.4599 10.4599 10.5877 10.5877 10.8624 10.8624 10.8960 10.8960 10.9602 10.9602 11.0766 11.0766 11.1600 11.1600 11.2033 11.2033 11.2605 11.2605 11.3857 11.3857 11.7697 11.7697 11.9386 11.9386 12.6712 12.6712 12.8875 12.8875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5938 0.5938 0.0032 0.0032 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1604-0.2884 ( 10932 PWs) bands (ev): -67.3917 -67.3917 -67.3917 -67.3917 -67.3863 -67.3863 -67.3863 -67.3863 -37.1839 -37.1839 -37.1839 -37.1839 -37.1635 -37.1635 -37.1635 -37.1635 -36.0300 -36.0300 -36.0300 -36.0300 -35.9918 -35.9918 -35.9918 -35.9918 -35.9224 -35.9224 -35.9223 -35.9223 -35.9141 -35.9141 -35.9140 -35.9140 0.1941 0.1941 0.1944 0.1944 0.5965 0.5965 0.5971 0.5971 5.5045 5.5045 5.5054 5.5054 6.4724 6.4724 6.4739 6.4739 8.1414 8.1414 8.1467 8.1467 8.3861 8.3861 8.3920 8.3920 8.6372 8.6372 8.6513 8.6513 8.9146 8.9146 8.9321 8.9321 9.6117 9.6117 9.6158 9.6158 10.6123 10.6123 10.6190 10.6190 10.8981 10.8981 10.9052 10.9052 11.0384 11.0384 11.0468 11.0468 11.0904 11.0904 11.0953 11.0953 11.3333 11.3333 11.3367 11.3367 11.8990 11.8990 11.9089 11.9089 12.6565 12.6565 12.6661 12.6661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9603 0.9603 0.9285 0.9285 0.3454 0.3454 0.2692 0.2692 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 = 0.4286-0.3208-0.0000 ( 10912 PWs) bands (ev): -67.3883 -67.3883 -67.3883 -67.3883 -67.3876 -67.3876 -67.3876 -67.3876 -37.1739 -37.1739 -37.1739 -37.1739 -37.1730 -37.1730 -37.1730 -37.1730 -36.0113 -36.0113 -36.0113 -36.0113 -36.0109 -36.0109 -36.0108 -36.0108 -35.9193 -35.9193 -35.9192 -35.9192 -35.9173 -35.9173 -35.9172 -35.9172 0.1906 0.1906 0.1939 0.1939 0.5869 0.5869 0.5930 0.5930 6.1889 6.1889 6.2055 6.2055 6.3605 6.3605 6.3624 6.3624 7.2982 7.2982 7.3583 7.3583 8.0757 8.0757 8.1083 8.1083 8.6528 8.6528 8.6748 8.6748 8.7638 8.7638 8.7679 8.7679 10.1677 10.1677 10.1727 10.1727 10.3456 10.3456 10.3486 10.3486 10.8787 10.8787 10.8833 10.8833 11.0001 11.0001 11.0137 11.0137 11.2713 11.2713 11.2770 11.2770 11.4088 11.4088 11.4126 11.4126 11.8747 11.8747 11.8802 11.8802 12.0960 12.0960 12.1035 12.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.3208 0.1442 ( 10920 PWs) bands (ev): -67.3886 -67.3886 -67.3886 -67.3886 -67.3882 -67.3882 -67.3882 -67.3882 -37.1739 -37.1739 -37.1738 -37.1738 -37.1731 -37.1731 -37.1730 -37.1730 -36.0114 -36.0114 -36.0113 -36.0113 -36.0108 -36.0108 -36.0108 -36.0108 -35.9192 -35.9192 -35.9191 -35.9191 -35.9174 -35.9174 -35.9173 -35.9173 0.2496 0.2496 0.2519 0.2519 0.5496 0.5496 0.5540 0.5540 5.8504 5.8504 5.8530 5.8530 6.0627 6.0627 6.0629 6.0629 7.8811 7.8811 7.9274 7.9274 8.3841 8.3841 8.4108 8.4108 8.6777 8.6777 8.7039 8.7039 8.7449 8.7449 8.7528 8.7528 10.1554 10.1554 10.1585 10.1585 10.3013 10.3013 10.3049 10.3049 10.9148 10.9148 10.9215 10.9215 11.0498 11.0498 11.0601 11.0601 11.1526 11.1526 11.1533 11.1533 11.3377 11.3377 11.3459 11.3459 12.0898 12.0898 12.0921 12.0921 12.5219 12.5219 12.5311 12.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9124 0.9124 0.8300 0.8300 0.0054 0.0054 0.0052 0.0052 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 = 0.4286-0.3208-0.2884 ( 10912 PWs) bands (ev): -67.3883 -67.3883 -67.3883 -67.3883 -67.3879 -67.3879 -67.3879 -67.3879 -37.1738 -37.1738 -37.1738 -37.1738 -37.1731 -37.1731 -37.1731 -37.1731 -36.0114 -36.0114 -36.0114 -36.0114 -36.0108 -36.0108 -36.0108 -36.0108 -35.9190 -35.9190 -35.9190 -35.9190 -35.9174 -35.9174 -35.9174 -35.9174 0.3403 0.3403 0.3403 0.3403 0.4824 0.4824 0.4824 0.4824 5.6589 5.6589 5.6589 5.6589 5.8071 5.8071 5.8071 5.8071 8.4457 8.4457 8.4457 8.4457 8.5752 8.5752 8.5752 8.5752 8.6589 8.6589 8.6589 8.6589 8.7665 8.7665 8.7665 8.7665 10.1738 10.1738 10.1738 10.1738 10.2349 10.2349 10.2349 10.2349 10.9480 10.9480 10.9480 10.9480 11.0492 11.0492 11.0492 11.0492 11.2138 11.2138 11.2138 11.2138 11.2251 11.2251 11.2251 11.2251 12.6341 12.6341 12.6341 12.6341 12.8965 12.8965 12.8965 12.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9162 0.9162 0.9162 0.9162 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0817 ev ! total energy = -901.16412477 Ry Harris-Foulkes estimate = -901.16412477 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -520.25391106 Ry hartree contribution = 289.68435644 Ry xc contribution = -136.59653844 Ry ewald contribution = -533.99690351 Ry smearing contrib. (-TS) = -0.00112819 Ry convergence has been achieved in 12 iterations Writing output data file MnAs.save init_run : 3.74s CPU 3.85s WALL ( 1 calls) electrons : 142.26s CPU 143.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.55s CPU 3.64s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 126.24s CPU 127.67s WALL ( 12 calls) sum_band : 15.38s CPU 15.56s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.55s CPU 0.54s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.57s WALL ( 900 calls) cegterg : 116.63s CPU 117.88s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.29s WALL ( 432 calls) addusdens : 0.08s CPU 0.08s WALL ( 12 calls) Called by *egterg: h_psi : 73.90s CPU 74.97s WALL ( 1700 calls) s_psi : 4.17s CPU 4.21s WALL ( 1700 calls) g_psi : 0.24s CPU 0.25s WALL ( 1232 calls) cdiaghg : 22.13s CPU 22.44s WALL ( 1664 calls) cegterg:over : 6.56s CPU 6.53s WALL ( 1232 calls) cegterg:upda : 5.68s CPU 5.66s WALL ( 1232 calls) cegterg:last : 2.21s CPU 2.19s WALL ( 432 calls) cdiaghg:chol : 1.31s CPU 1.34s WALL ( 1664 calls) cdiaghg:inve : 1.00s CPU 0.98s WALL ( 1664 calls) cdiaghg:para : 1.74s CPU 1.68s WALL ( 3328 calls) Called by h_psi: h_psi:vloc : 61.42s CPU 62.29s WALL ( 1700 calls) h_psi:vnl : 12.12s CPU 12.28s WALL ( 1700 calls) add_vuspsi : 6.13s CPU 6.34s WALL ( 1700 calls) General routines calbec : 8.16s CPU 8.15s WALL ( 2132 calls) fft : 0.08s CPU 0.09s WALL ( 243 calls) fftw : 69.40s CPU 70.41s WALL ( 514940 calls) Parallel routines fft_scatter : 27.79s CPU 28.39s WALL ( 515183 calls) PWSCF : 2m32.06s CPU 2m39.50s WALL This run was terminated on: 13:15:37 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=