Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:34:12 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 28 8 7241 1082 166 Max 101 29 9 7248 1113 171 Sum 4803 1359 387 347727 52651 8109 bravais-lattice index = 14 lattice parameter (alat) = 6.9466 a.u. unit-cell volume = 905.1502 (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 = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.946633 celldm(2)= 1.556039 celldm(3)= 1.735310 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 1.556039 0.000000 ) a(3) = ( 0.000000 0.000000 1.735310 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.642657 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576266 ) PseudoPot. # 1 for As read from file: /home/autes/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: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 ) ( 0.7780196 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8676551 ) 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 ) ( 0.7780196 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8676551 ) 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 ) ( 0.7780196 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8676551 ) 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 ) ( 0.7780196 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8676551 ) 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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 0.1440665), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2881329), wk = 0.0089286 k( 4) = ( 0.0000000 0.1606643 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1606643 0.1440665), wk = 0.0357143 k( 6) = ( 0.0000000 0.1606643 -0.2881329), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3213287 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3213287 0.1440665), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3213287 -0.2881329), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1440665), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2881329), wk = 0.0178571 k( 13) = ( 0.1428571 0.1606643 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1606643 0.1440665), wk = 0.0714286 k( 15) = ( 0.1428571 0.1606643 -0.2881329), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3213287 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3213287 0.1440665), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3213287 -0.2881329), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1440665), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2881329), wk = 0.0178571 k( 22) = ( 0.2857143 0.1606643 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1606643 0.1440665), wk = 0.0714286 k( 24) = ( 0.2857143 0.1606643 -0.2881329), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3213287 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3213287 0.1440665), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3213287 -0.2881329), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1440665), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2881329), wk = 0.0178571 k( 31) = ( 0.4285714 0.1606643 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1606643 0.1440665), wk = 0.0714286 k( 33) = ( 0.4285714 0.1606643 -0.2881329), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3213287 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3213287 0.1440665), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3213287 -0.2881329), 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: 347727 G-vectors FFT dimensions: ( 64, 100, 120) Smooth grid: 52651 G-vectors FFT dimensions: ( 36, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 276, 96) NL pseudopotentials 0.40 Mb ( 138, 192) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 7242) G-vector shells 0.03 Mb ( 3626) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 276, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 79.99710, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 43.5 secs per-process dynamical memory: 58.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs total energy = -922.34073110 Ry Harris-Foulkes estimate = -922.70942627 Ry estimated scf accuracy < 0.81907994 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.1 total cpu time spent up to now is 111.4 secs total energy = -922.48865468 Ry Harris-Foulkes estimate = -922.84092208 Ry estimated scf accuracy < 1.67640653 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.1 total cpu time spent up to now is 141.8 secs total energy = -922.62334423 Ry Harris-Foulkes estimate = -922.63659632 Ry estimated scf accuracy < 0.03525392 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 4.0 total cpu time spent up to now is 187.2 secs total energy = -922.62371447 Ry Harris-Foulkes estimate = -922.63780833 Ry estimated scf accuracy < 0.03948169 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 3.7 total cpu time spent up to now is 221.3 secs total energy = -922.63192143 Ry Harris-Foulkes estimate = -922.63628655 Ry estimated scf accuracy < 0.02525801 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 243.3 secs total energy = -922.63232849 Ry Harris-Foulkes estimate = -922.63320756 Ry estimated scf accuracy < 0.00352946 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 3.1 total cpu time spent up to now is 275.9 secs total energy = -922.63348949 Ry Harris-Foulkes estimate = -922.63373953 Ry estimated scf accuracy < 0.00174157 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 297.8 secs total energy = -922.63351939 Ry Harris-Foulkes estimate = -922.63355445 Ry estimated scf accuracy < 0.00038131 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 3.1 total cpu time spent up to now is 325.5 secs total energy = -922.63354599 Ry Harris-Foulkes estimate = -922.63354964 Ry estimated scf accuracy < 0.00006302 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 2.6 total cpu time spent up to now is 351.7 secs total energy = -922.63354897 Ry Harris-Foulkes estimate = -922.63355017 Ry estimated scf accuracy < 0.00001839 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.8 total cpu time spent up to now is 382.4 secs total energy = -922.63355078 Ry Harris-Foulkes estimate = -922.63355080 Ry estimated scf accuracy < 0.00000566 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 410.5 secs total energy = -922.63355018 Ry Harris-Foulkes estimate = -922.63355148 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 456.2 secs total energy = -922.63355193 Ry Harris-Foulkes estimate = -922.63355042 Ry estimated scf accuracy < 0.00000049 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 2.4 total cpu time spent up to now is 481.7 secs total energy = -922.63355240 Ry Harris-Foulkes estimate = -922.63355196 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.96E-11, avg # of iterations = 3.1 total cpu time spent up to now is 514.2 secs total energy = -922.63355231 Ry Harris-Foulkes estimate = -922.63355242 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 546.0 secs total energy = -922.63355243 Ry Harris-Foulkes estimate = -922.63355232 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 577.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6609 PWs) bands (ev): -68.0327 -68.0327 -68.0319 -68.0319 -68.0248 -68.0248 -68.0240 -68.0240 -37.6691 -37.6691 -37.6658 -37.6658 -37.6422 -37.6422 -37.6380 -37.6380 -36.4578 -36.4578 -36.4560 -36.4560 -36.4060 -36.4060 -36.4035 -36.4035 -36.3485 -36.3485 -36.3401 -36.3401 -36.3372 -36.3372 -36.3297 -36.3297 -1.9871 -1.9871 0.0162 0.0162 0.4320 0.4320 0.4789 0.4789 5.0606 5.0606 5.2625 5.2625 7.3156 7.3156 7.7073 7.7073 7.7941 7.7941 8.0062 8.0062 8.0672 8.0672 8.1677 8.1677 9.0240 9.0240 9.1231 9.1231 9.2836 9.2836 9.9148 9.9148 10.0183 10.0183 10.1142 10.1142 10.2408 10.2408 10.4379 10.4379 10.6041 10.6041 10.6882 10.6882 10.7220 10.7220 10.8027 10.8027 10.8586 10.8586 11.0028 11.0028 11.0424 11.0424 11.8761 11.8761 12.0504 12.0504 12.2033 12.2033 12.5277 12.5277 12.8956 12.8956 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 0.9992 0.9992 0.9516 0.9516 0.0005 0.0005 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 0.1441 ( 6591 PWs) bands (ev): -68.0326 -68.0326 -68.0320 -68.0320 -68.0246 -68.0246 -68.0241 -68.0241 -37.6686 -37.6686 -37.6664 -37.6664 -37.6416 -37.6416 -37.6386 -37.6386 -36.4576 -36.4576 -36.4563 -36.4563 -36.4056 -36.4056 -36.4039 -36.4039 -36.3475 -36.3475 -36.3420 -36.3420 -36.3354 -36.3354 -36.3306 -36.3306 -1.8013 -1.8013 -0.5342 -0.5342 0.5270 0.5270 0.6250 0.6250 5.1942 5.1942 5.9499 5.9499 6.7841 6.7841 7.4495 7.4495 7.8791 7.8791 8.0556 8.0556 8.0971 8.0971 8.5372 8.5372 8.9644 8.9644 9.1190 9.1190 9.2612 9.2612 9.5558 9.5558 9.6974 9.6974 9.8415 9.8415 10.1655 10.1655 10.5310 10.5310 10.6276 10.6276 10.7336 10.7336 10.8143 10.8143 10.8709 10.8709 10.9149 10.9149 10.9554 10.9554 11.1464 11.1464 11.9672 11.9672 12.0452 12.0452 12.1033 12.1033 12.1668 12.1668 13.2078 13.2078 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 0.8882 0.8882 0.2385 0.2385 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 = 0.0000 0.0000-0.2881 ( 6576 PWs) bands (ev): -68.0323 -68.0323 -68.0323 -68.0323 -68.0244 -68.0244 -68.0244 -68.0244 -37.6675 -37.6675 -37.6675 -37.6675 -37.6400 -37.6400 -37.6400 -37.6400 -36.4569 -36.4569 -36.4569 -36.4569 -36.4047 -36.4047 -36.4047 -36.4047 -36.3451 -36.3451 -36.3451 -36.3451 -36.3327 -36.3327 -36.3327 -36.3327 -1.2756 -1.2756 -1.2756 -1.2756 0.6253 0.6253 0.6253 0.6253 5.8196 5.8196 5.8196 5.8196 7.2647 7.2647 7.2647 7.2647 7.9281 7.9281 7.9281 7.9281 8.1095 8.1095 8.1095 8.1095 9.1531 9.1531 9.1531 9.1531 9.2724 9.2724 9.2724 9.2724 9.3712 9.3712 9.3712 9.3712 10.3657 10.3657 10.3657 10.3657 10.6834 10.6834 10.6834 10.6834 10.8558 10.8558 10.8558 10.8558 10.9264 10.9264 10.9264 10.9264 11.6882 11.6882 11.6882 11.6882 12.0223 12.0223 12.0223 12.0223 12.5580 12.5580 12.5580 12.5580 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 0.9602 0.9602 0.9602 0.9602 0.1189 0.1189 0.1189 0.1189 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 0.1607-0.0000 ( 6618 PWs) bands (ev): -68.0316 -68.0316 -68.0308 -68.0308 -68.0259 -68.0259 -68.0252 -68.0252 -37.6649 -37.6649 -37.6616 -37.6616 -37.6460 -37.6460 -37.6419 -37.6419 -36.4504 -36.4504 -36.4486 -36.4486 -36.4138 -36.4138 -36.4114 -36.4114 -36.3469 -36.3469 -36.3389 -36.3389 -36.3386 -36.3386 -36.3313 -36.3313 -1.7514 -1.7514 -0.2219 -0.2219 0.2364 0.2364 0.4104 0.4104 5.2271 5.2271 5.9531 5.9531 6.3133 6.3133 8.0409 8.0409 8.0898 8.0898 8.2629 8.2629 8.3174 8.3174 8.4146 8.4146 8.9277 8.9277 9.0324 9.0324 9.3732 9.3732 9.5980 9.5980 9.6281 9.6281 10.0363 10.0363 10.1026 10.1026 10.3876 10.3876 10.5591 10.5591 10.6651 10.6651 10.7693 10.7693 10.8361 10.8361 10.9457 10.9457 11.0961 11.0961 11.3453 11.3453 11.5350 11.5350 11.7125 11.7125 12.5217 12.5217 12.8026 12.8026 12.9839 12.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9904 0.9904 0.0316 0.0316 0.0000 0.0000 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 0.1607 0.1441 ( 6592 PWs) bands (ev): -68.0314 -68.0314 -68.0308 -68.0308 -68.0258 -68.0258 -68.0253 -68.0253 -37.6645 -37.6645 -37.6621 -37.6621 -37.6453 -37.6453 -37.6424 -37.6424 -36.4502 -36.4502 -36.4488 -36.4488 -36.4134 -36.4134 -36.4118 -36.4118 -36.3460 -36.3460 -36.3411 -36.3411 -36.3365 -36.3365 -36.3321 -36.3321 -1.5745 -1.5745 -0.4433 -0.4433 0.0678 0.0678 0.4640 0.4640 5.6666 5.6666 6.0945 6.0945 6.4624 6.4624 7.8730 7.8730 8.1241 8.1241 8.1781 8.1781 8.2959 8.2959 8.5282 8.5282 8.9070 8.9070 8.9806 8.9806 9.0405 9.0405 9.4275 9.4275 9.4584 9.4584 9.9706 9.9706 10.1038 10.1038 10.3601 10.3601 10.5416 10.5416 10.5623 10.5623 10.7523 10.7523 10.8881 10.8881 10.9309 10.9309 11.1756 11.1756 11.6495 11.6495 11.7577 11.7577 11.9391 11.9391 12.3877 12.3877 12.4892 12.4892 12.7214 12.7214 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 0.6920 0.6920 0.0884 0.0884 0.0000 0.0000 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 0.1607-0.2881 ( 6580 PWs) bands (ev): -68.0311 -68.0311 -68.0311 -68.0311 -68.0255 -68.0255 -68.0255 -68.0255 -37.6634 -37.6634 -37.6634 -37.6634 -37.6438 -37.6438 -37.6438 -37.6438 -36.4495 -36.4495 -36.4495 -36.4495 -36.4126 -36.4126 -36.4126 -36.4126 -36.3438 -36.3438 -36.3438 -36.3438 -36.3341 -36.3341 -36.3341 -36.3341 -1.0816 -1.0816 -1.0816 -1.0816 0.2639 0.2639 0.2639 0.2639 6.1471 6.1471 6.1471 6.1471 7.2858 7.2858 7.2858 7.2858 8.0484 8.0484 8.0484 8.0484 8.2445 8.2445 8.2445 8.2445 8.8731 8.8731 8.8731 8.8731 9.1690 9.1690 9.1690 9.1690 9.6447 9.6447 9.6447 9.6447 10.2970 10.2970 10.2970 10.2970 10.4411 10.4411 10.4411 10.4411 10.7868 10.7868 10.7868 10.7868 11.1433 11.1433 11.1433 11.1433 11.9121 11.9121 11.9121 11.9121 12.2116 12.2116 12.2116 12.2116 12.3328 12.3328 12.3328 12.3328 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3213 0.0000 ( 6582 PWs) bands (ev): -68.0287 -68.0287 -68.0287 -68.0287 -68.0279 -68.0279 -68.0279 -68.0279 -37.6553 -37.6553 -37.6553 -37.6553 -37.6515 -37.6515 -37.6515 -37.6515 -36.4323 -36.4323 -36.4323 -36.4323 -36.4302 -36.4302 -36.4302 -36.4302 -36.3429 -36.3429 -36.3429 -36.3429 -36.3350 -36.3350 -36.3350 -36.3350 -1.0878 -1.0878 -1.0878 -1.0878 0.3208 0.3208 0.3208 0.3208 5.4825 5.4825 5.4825 5.4825 7.7396 7.7396 7.7396 7.7396 8.4074 8.4074 8.4074 8.4074 8.4933 8.4933 8.4933 8.4933 8.8198 8.8198 8.8198 8.8198 8.8763 8.8763 8.8763 8.8763 9.9629 9.9629 9.9629 9.9629 10.3319 10.3319 10.3319 10.3319 10.3346 10.3346 10.3346 10.3346 10.8905 10.8905 10.8905 10.8905 10.9651 10.9651 10.9651 10.9651 11.1881 11.1881 11.1881 11.1881 12.4815 12.4815 12.4815 12.4815 13.2443 13.2443 13.2443 13.2443 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 0.6526 0.6526 0.6526 0.6526 0.0078 0.0078 0.0078 0.0078 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 = 0.0000-0.3213 0.1441 ( 6592 PWs) bands (ev): -68.0287 -68.0287 -68.0287 -68.0287 -68.0280 -68.0280 -68.0280 -68.0280 -37.6550 -37.6550 -37.6550 -37.6550 -37.6517 -37.6517 -37.6517 -37.6517 -36.4322 -36.4322 -36.4322 -36.4322 -36.4303 -36.4303 -36.4303 -36.4303 -36.3425 -36.3425 -36.3425 -36.3425 -36.3354 -36.3354 -36.3354 -36.3354 -0.9482 -0.9482 -0.9482 -0.9482 0.0768 0.0768 0.0768 0.0768 5.8951 5.8951 5.8951 5.8951 7.5338 7.5338 7.5338 7.5338 8.3753 8.3753 8.3753 8.3753 8.4715 8.4715 8.4715 8.4715 8.8205 8.8205 8.8205 8.8205 8.8841 8.8841 8.8841 8.8841 9.9229 9.9229 9.9229 9.9229 10.2697 10.2697 10.2697 10.2697 10.3403 10.3403 10.3403 10.3403 10.7677 10.7677 10.7677 10.7677 11.0885 11.0885 11.0885 11.0885 11.4526 11.4526 11.4526 11.4526 12.7008 12.7008 12.7008 12.7008 12.7779 12.7779 12.7779 12.7779 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 = 0.0000-0.3213-0.2881 ( 6596 PWs) bands (ev): -68.0287 -68.0287 -68.0287 -68.0287 -68.0280 -68.0280 -68.0280 -68.0280 -37.6548 -37.6548 -37.6548 -37.6548 -37.6520 -37.6520 -37.6520 -37.6520 -36.4320 -36.4320 -36.4320 -36.4320 -36.4305 -36.4305 -36.4305 -36.4305 -36.3420 -36.3420 -36.3420 -36.3420 -36.3360 -36.3360 -36.3360 -36.3360 -0.7007 -0.7007 -0.7007 -0.7007 -0.2670 -0.2670 -0.2670 -0.2670 6.7068 6.7068 6.7068 6.7068 6.8668 6.8668 6.8668 6.8668 8.3321 8.3321 8.3321 8.3321 8.4978 8.4978 8.4978 8.4978 8.8240 8.8240 8.8240 8.8240 8.9309 8.9309 8.9309 8.9309 9.9192 9.9192 9.9192 9.9192 10.1716 10.1716 10.1716 10.1716 10.3590 10.3590 10.3590 10.3590 10.6332 10.6332 10.6332 10.6332 11.2915 11.2915 11.2915 11.2915 11.8807 11.8807 11.8807 11.8807 12.1592 12.1592 12.1592 12.1592 12.8946 12.8946 12.8946 12.8946 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 ( 6581 PWs) bands (ev): -68.0326 -68.0326 -68.0319 -68.0319 -68.0247 -68.0247 -68.0240 -68.0240 -37.6691 -37.6691 -37.6662 -37.6662 -37.6423 -37.6423 -37.6385 -37.6385 -36.4578 -36.4578 -36.4562 -36.4562 -36.4060 -36.4060 -36.4038 -36.4038 -36.3486 -36.3486 -36.3410 -36.3410 -36.3373 -36.3373 -36.3305 -36.3305 -1.8020 -1.8020 0.1010 0.1010 0.4927 0.4927 0.5261 0.5261 5.2762 5.2762 5.3852 5.3852 7.1064 7.1064 7.7492 7.7492 7.7565 7.7565 7.8738 7.8738 7.9306 7.9306 8.1275 8.1275 8.3043 8.3043 8.9610 8.9610 9.5522 9.5522 9.7117 9.7117 9.7268 9.7268 9.8930 9.8930 10.2829 10.2829 10.4903 10.4903 10.6105 10.6105 10.7182 10.7182 10.7678 10.7678 10.8257 10.8257 10.9447 10.9447 11.0040 11.0040 11.0183 11.0183 11.6813 11.6813 12.0284 12.0284 12.2204 12.2204 12.4126 12.4126 12.9114 12.9114 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 0.9955 0.9955 0.0339 0.0339 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1441 ( 6588 PWs) bands (ev): -68.0325 -68.0325 -68.0320 -68.0320 -68.0245 -68.0245 -68.0241 -68.0241 -37.6687 -37.6687 -37.6666 -37.6666 -37.6417 -37.6417 -37.6390 -37.6390 -36.4576 -36.4576 -36.4565 -36.4565 -36.4057 -36.4057 -36.4042 -36.4042 -36.3477 -36.3477 -36.3427 -36.3427 -36.3358 -36.3358 -36.3313 -36.3313 -1.6209 -1.6209 -0.4043 -0.4043 0.5675 0.5675 0.6524 0.6524 5.4069 5.4069 6.0648 6.0648 6.9471 6.9471 7.1928 7.1928 7.7110 7.7110 7.8123 7.8123 8.0451 8.0451 8.4451 8.4451 8.5062 8.5062 8.6083 8.6083 9.3561 9.3561 9.5041 9.5041 9.5329 9.5329 9.7429 9.7429 10.2981 10.2981 10.5149 10.5149 10.6860 10.6860 10.7813 10.7813 10.8457 10.8457 10.8780 10.8780 10.9387 10.9387 10.9797 10.9797 11.1130 11.1130 11.6461 11.6461 12.0046 12.0046 12.1975 12.1975 12.4230 12.4230 13.1146 13.1146 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 0.9998 0.9998 0.9806 0.9806 0.8251 0.8251 0.0515 0.0515 0.0027 0.0027 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 = 0.1429-0.0000-0.2881 ( 6566 PWs) bands (ev): -68.0322 -68.0322 -68.0322 -68.0322 -68.0243 -68.0243 -68.0243 -68.0243 -37.6677 -37.6677 -37.6677 -37.6677 -37.6403 -37.6403 -37.6403 -37.6403 -36.4571 -36.4571 -36.4570 -36.4570 -36.4050 -36.4050 -36.4049 -36.4049 -36.3455 -36.3455 -36.3454 -36.3454 -36.3334 -36.3334 -36.3332 -36.3332 -1.1115 -1.1115 -1.1115 -1.1115 0.6514 0.6514 0.6516 0.6516 6.0226 6.0226 6.0273 6.0273 7.3403 7.3403 7.3502 7.3502 7.5185 7.5185 7.5315 7.5315 7.9413 7.9413 7.9492 7.9492 8.7559 8.7559 8.7960 8.7960 9.0162 9.0162 9.0397 9.0397 9.5334 9.5334 9.5473 9.5473 10.4750 10.4750 10.4787 10.4787 10.6798 10.6798 10.6988 10.6988 10.8683 10.8683 10.8858 10.8858 10.9378 10.9378 10.9486 10.9486 11.4940 11.4940 11.5284 11.5284 11.9842 11.9842 11.9902 11.9902 13.0853 13.0853 13.1228 13.1228 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 0.9056 0.9056 0.7267 0.7267 0.0551 0.0551 0.0256 0.0256 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 0.1607-0.0000 ( 6587 PWs) bands (ev): -68.0315 -68.0315 -68.0307 -68.0307 -68.0258 -68.0258 -68.0251 -68.0251 -37.6650 -37.6650 -37.6619 -37.6619 -37.6460 -37.6460 -37.6423 -37.6423 -36.4505 -36.4505 -36.4488 -36.4488 -36.4138 -36.4138 -36.4117 -36.4117 -36.3470 -36.3470 -36.3395 -36.3395 -36.3390 -36.3390 -36.3321 -36.3321 -1.5738 -1.5738 -0.1180 -0.1180 0.3065 0.3065 0.4698 0.4698 5.4005 5.4005 6.0459 6.0459 6.4022 6.4022 7.6002 7.6002 7.9631 7.9631 8.1338 8.1338 8.2145 8.2145 8.3339 8.3339 8.4533 8.4533 8.9307 8.9307 9.0252 9.0252 9.3839 9.3839 9.9000 9.9000 10.0283 10.0283 10.0775 10.0775 10.3884 10.3884 10.5320 10.5320 10.6190 10.6190 10.7145 10.7145 10.8550 10.8550 11.0452 11.0452 11.0875 11.0875 11.1927 11.1927 11.7333 11.7333 11.9997 11.9997 12.3684 12.3684 12.6515 12.6515 12.8036 12.8036 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 0.9625 0.9625 0.0000 0.0000 0.0000 0.0000 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 0.1607 0.1441 ( 6593 PWs) bands (ev): -68.0314 -68.0314 -68.0308 -68.0308 -68.0257 -68.0257 -68.0253 -68.0253 -37.6646 -37.6646 -37.6624 -37.6624 -37.6454 -37.6454 -37.6428 -37.6428 -36.4502 -36.4502 -36.4490 -36.4490 -36.4135 -36.4135 -36.4120 -36.4120 -36.3462 -36.3462 -36.3416 -36.3416 -36.3370 -36.3370 -36.3329 -36.3329 -1.4021 -1.4021 -0.3220 -0.3220 0.1551 0.1551 0.5100 0.5100 5.8199 5.8199 6.1721 6.1721 6.4415 6.4415 7.6468 7.6468 7.9543 7.9543 8.0640 8.0640 8.2009 8.2009 8.3424 8.3424 8.3691 8.3691 8.6706 8.6706 8.9901 8.9901 9.2935 9.2935 9.8283 9.8283 9.9157 9.9157 10.1773 10.1773 10.3430 10.3430 10.4909 10.4909 10.6004 10.6004 10.7530 10.7530 10.8752 10.8752 10.9381 10.9381 11.1871 11.1871 11.4134 11.4134 11.7480 11.7480 11.9318 11.9318 12.3195 12.3195 12.5663 12.5663 12.6779 12.6779 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 0.8533 0.8533 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 = 0.1429 0.1607-0.2881 ( 6572 PWs) bands (ev): -68.0311 -68.0311 -68.0311 -68.0311 -68.0255 -68.0255 -68.0255 -68.0255 -37.6636 -37.6636 -37.6635 -37.6635 -37.6441 -37.6441 -37.6441 -37.6441 -36.4497 -36.4497 -36.4496 -36.4496 -36.4128 -36.4128 -36.4127 -36.4127 -36.3442 -36.3442 -36.3441 -36.3441 -36.3348 -36.3348 -36.3347 -36.3347 -0.9267 -0.9267 -0.9266 -0.9266 0.3301 0.3301 0.3302 0.3302 6.2017 6.2017 6.2044 6.2044 7.1887 7.1887 7.1923 7.1923 7.8187 7.8187 7.8430 7.8430 8.1336 8.1336 8.1615 8.1615 8.7553 8.7553 8.7695 8.7695 8.8370 8.8370 8.8645 8.8645 9.8553 9.8553 9.8750 9.8750 10.2443 10.2443 10.2504 10.2504 10.5069 10.5069 10.5128 10.5128 10.7738 10.7738 10.7879 10.7879 11.1238 11.1238 11.1238 11.1238 11.6644 11.6644 11.6899 11.6899 12.0172 12.0172 12.0305 12.0305 12.6299 12.6299 12.6552 12.6552 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.3213 0.0000 ( 6580 PWs) bands (ev): -68.0287 -68.0287 -68.0287 -68.0287 -68.0279 -68.0279 -68.0279 -68.0279 -37.6553 -37.6553 -37.6553 -37.6553 -37.6519 -37.6519 -37.6519 -37.6519 -36.4323 -36.4323 -36.4323 -36.4323 -36.4305 -36.4305 -36.4304 -36.4304 -36.3431 -36.3431 -36.3430 -36.3430 -36.3359 -36.3359 -36.3358 -36.3358 -0.9357 -0.9357 -0.9355 -0.9355 0.3820 0.3820 0.3860 0.3860 5.6707 5.6707 5.6724 5.6724 7.5162 7.5162 7.5183 7.5183 7.8046 7.8046 7.8526 7.8526 8.4767 8.4767 8.4930 8.4930 8.7096 8.7096 8.7197 8.7197 8.8529 8.8529 8.8676 8.8676 10.0786 10.0786 10.0836 10.0836 10.2050 10.2050 10.2202 10.2202 10.3735 10.3735 10.3765 10.3765 10.8617 10.8617 10.8979 10.8979 10.9742 10.9742 10.9904 10.9904 11.3533 11.3533 11.3585 11.3585 11.9300 11.9300 11.9433 11.9433 13.0884 13.0884 13.0951 13.0951 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 0.9401 0.9401 0.5223 0.5223 0.0040 0.0040 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3213 0.1441 ( 6596 PWs) bands (ev): -68.0287 -68.0287 -68.0287 -68.0287 -68.0279 -68.0279 -68.0279 -68.0279 -37.6551 -37.6551 -37.6551 -37.6551 -37.6521 -37.6521 -37.6521 -37.6521 -36.4322 -36.4322 -36.4322 -36.4322 -36.4306 -36.4306 -36.4305 -36.4305 -36.3427 -36.3427 -36.3426 -36.3426 -36.3363 -36.3363 -36.3362 -36.3362 -0.8024 -0.8024 -0.8023 -0.8023 0.1613 0.1613 0.1642 0.1642 5.9882 5.9882 5.9918 5.9918 7.2721 7.2721 7.2725 7.2725 7.9509 7.9509 7.9916 7.9916 8.4825 8.4825 8.4886 8.4886 8.6735 8.6735 8.6904 8.6904 8.8754 8.8754 8.9108 8.9108 10.0381 10.0381 10.0435 10.0435 10.1710 10.1710 10.1857 10.1857 10.3530 10.3530 10.3695 10.3695 10.7945 10.7945 10.8103 10.8103 11.0704 11.0704 11.0716 11.0716 11.5430 11.5430 11.5444 11.5444 12.0161 12.0161 12.0280 12.0280 12.6288 12.6288 12.6358 12.6358 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 0.9995 0.9995 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.3213-0.2881 ( 6588 PWs) bands (ev): -68.0286 -68.0286 -68.0286 -68.0286 -68.0279 -68.0279 -68.0279 -68.0279 -37.6549 -37.6549 -37.6549 -37.6549 -37.6523 -37.6523 -37.6523 -37.6523 -36.4321 -36.4321 -36.4321 -36.4321 -36.4307 -36.4307 -36.4307 -36.4307 -36.3422 -36.3422 -36.3422 -36.3422 -36.3368 -36.3368 -36.3368 -36.3368 -0.5684 -0.5684 -0.5684 -0.5684 -0.1535 -0.1535 -0.1535 -0.1535 6.6487 6.6487 6.6487 6.6487 6.6778 6.6778 6.6778 6.6778 8.2184 8.2184 8.2184 8.2184 8.3643 8.3643 8.3643 8.3643 8.6658 8.6658 8.6658 8.6658 8.9483 8.9483 8.9483 8.9483 10.0642 10.0642 10.0642 10.0642 10.1211 10.1211 10.1211 10.1211 10.3237 10.3237 10.3237 10.3237 10.6572 10.6572 10.6572 10.6572 11.3895 11.3895 11.3895 11.3895 11.7952 11.7952 11.7952 11.7952 11.9218 11.9218 11.9218 11.9218 12.1760 12.1760 12.1760 12.1760 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 ( 6575 PWs) bands (ev): -68.0324 -68.0324 -68.0319 -68.0319 -68.0245 -68.0245 -68.0240 -68.0240 -37.6691 -37.6691 -37.6670 -37.6670 -37.6423 -37.6423 -37.6397 -37.6397 -36.4578 -36.4578 -36.4567 -36.4567 -36.4061 -36.4061 -36.4046 -36.4046 -36.3486 -36.3486 -36.3433 -36.3433 -36.3373 -36.3373 -36.3326 -36.3326 -1.2753 -1.2753 0.3171 0.3171 0.5336 0.5336 0.6261 0.6261 5.5769 5.5769 5.8686 5.8686 6.7721 6.7721 6.8881 6.8881 7.3547 7.3547 7.7955 7.7955 7.9115 7.9115 8.1034 8.1034 8.1396 8.1396 8.5578 8.5578 8.9225 8.9225 9.1269 9.1269 9.5446 9.5446 10.0885 10.0885 10.4014 10.4014 10.4616 10.4616 10.6641 10.6641 10.6973 10.6973 10.7486 10.7486 10.7631 10.7631 10.9029 10.9029 11.0162 11.0162 11.0796 11.0796 11.7476 11.7476 11.9220 11.9220 11.9884 11.9884 12.2153 12.2153 12.5241 12.5241 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 0.4302 0.4302 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 = 0.2857-0.0000 0.1441 ( 6570 PWs) bands (ev): -68.0323 -68.0323 -68.0319 -68.0319 -68.0244 -68.0244 -68.0241 -68.0241 -37.6688 -37.6688 -37.6674 -37.6674 -37.6419 -37.6419 -37.6400 -37.6400 -36.4577 -36.4577 -36.4569 -36.4569 -36.4059 -36.4059 -36.4048 -36.4048 -36.3480 -36.3480 -36.3443 -36.3443 -36.3364 -36.3364 -36.3331 -36.3331 -1.1111 -1.1111 -0.0673 -0.0673 0.6387 0.6387 0.6407 0.6407 5.8337 5.8337 6.0615 6.0615 6.8404 6.8404 6.8893 6.8893 7.3007 7.3007 7.4056 7.4056 7.7498 7.7498 8.1135 8.1135 8.3562 8.3562 8.5123 8.5123 9.0034 9.0034 9.1571 9.1571 9.3371 9.3371 9.8745 9.8745 10.4734 10.4734 10.5123 10.5123 10.6882 10.6882 10.7368 10.7368 10.8148 10.8148 10.8519 10.8519 10.9261 10.9261 11.0313 11.0313 11.0711 11.0711 11.4338 11.4338 11.8500 11.8500 11.9418 11.9418 12.5199 12.5199 12.6805 12.6805 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 0.9699 0.9699 0.1209 0.1209 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 = 0.2857-0.0000-0.2881 ( 6540 PWs) bands (ev): -68.0321 -68.0321 -68.0321 -68.0321 -68.0242 -68.0242 -68.0242 -68.0242 -37.6681 -37.6681 -37.6681 -37.6681 -37.6410 -37.6410 -37.6409 -37.6409 -36.4573 -36.4573 -36.4572 -36.4572 -36.4054 -36.4054 -36.4053 -36.4053 -36.3463 -36.3463 -36.3461 -36.3461 -36.3347 -36.3347 -36.3345 -36.3345 -0.6589 -0.6589 -0.6588 -0.6588 0.6630 0.6630 0.6635 0.6635 6.2801 6.2801 6.2900 6.2900 6.6071 6.6071 6.6082 6.6082 7.3500 7.3500 7.3502 7.3502 8.0011 8.0011 8.0071 8.0071 8.5678 8.5678 8.6112 8.6112 8.7174 8.7174 8.7620 8.7620 9.5275 9.5275 9.5374 9.5374 10.5776 10.5776 10.6102 10.6102 10.6874 10.6874 10.7141 10.7141 10.8420 10.8420 10.8584 10.8584 10.9384 10.9384 10.9618 10.9618 11.2671 11.2671 11.2791 11.2791 11.7543 11.7543 11.7819 11.7819 12.4938 12.4938 12.5192 12.5192 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 0.9852 0.9852 0.9521 0.9521 0.0526 0.0526 0.0099 0.0099 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 0.1607-0.0000 ( 6578 PWs) bands (ev): -68.0312 -68.0312 -68.0307 -68.0307 -68.0257 -68.0257 -68.0252 -68.0252 -37.6650 -37.6650 -37.6628 -37.6628 -37.6460 -37.6460 -37.6435 -37.6435 -36.4504 -36.4504 -36.4493 -36.4493 -36.4138 -36.4138 -36.4124 -36.4124 -36.3470 -36.3470 -36.3418 -36.3418 -36.3390 -36.3390 -36.3342 -36.3342 -1.0723 -1.0723 0.1480 0.1480 0.4635 0.4635 0.5277 0.5277 5.8240 5.8240 6.1993 6.1993 6.4694 6.4694 6.5523 6.5523 7.5375 7.5375 7.8009 7.8009 7.9927 7.9927 8.1104 8.1104 8.3380 8.3380 8.3994 8.3994 8.8405 8.8405 8.8994 8.8994 9.8621 9.8621 10.1251 10.1251 10.2601 10.2601 10.3692 10.3692 10.4765 10.4765 10.5849 10.5849 10.6104 10.6104 10.9332 10.9332 11.0498 11.0498 11.0838 11.0838 11.3095 11.3095 11.6389 11.6389 11.6927 11.6927 11.8641 11.8641 12.3010 12.3010 12.5642 12.5642 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 0.0753 0.0753 0.0000 0.0000 0.0000 0.0000 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 0.1607 0.1441 ( 6574 PWs) bands (ev): -68.0312 -68.0312 -68.0308 -68.0308 -68.0256 -68.0256 -68.0252 -68.0252 -37.6647 -37.6647 -37.6632 -37.6632 -37.6456 -37.6456 -37.6438 -37.6438 -36.4503 -36.4503 -36.4495 -36.4495 -36.4136 -36.4136 -36.4126 -36.4126 -36.3464 -36.3464 -36.3429 -36.3429 -36.3379 -36.3379 -36.3347 -36.3347 -0.9192 -0.9192 -0.0110 -0.0110 0.3521 0.3521 0.5594 0.5594 5.8910 5.8910 6.1446 6.1446 6.3468 6.3468 6.9835 6.9835 7.2569 7.2569 7.7298 7.7298 8.0578 8.0578 8.2583 8.2583 8.3727 8.3727 8.4814 8.4814 8.8363 8.8363 9.0514 9.0514 9.6019 9.6019 9.9952 9.9952 10.3241 10.3241 10.3993 10.3993 10.5058 10.5058 10.6011 10.6011 10.7146 10.7146 10.8680 10.8680 11.0341 11.0341 11.1796 11.1796 11.2913 11.2913 11.4107 11.4107 11.7706 11.7706 12.0554 12.0554 12.1769 12.1769 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 0.9080 0.9080 0.0000 0.0000 0.0000 0.0000 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 0.1607-0.2881 ( 6566 PWs) bands (ev): -68.0310 -68.0310 -68.0310 -68.0310 -68.0254 -68.0254 -68.0254 -68.0254 -37.6640 -37.6640 -37.6639 -37.6639 -37.6447 -37.6447 -37.6447 -37.6447 -36.4499 -36.4499 -36.4499 -36.4499 -36.4132 -36.4132 -36.4131 -36.4131 -36.3449 -36.3449 -36.3447 -36.3447 -36.3362 -36.3362 -36.3361 -36.3361 -0.5053 -0.5053 -0.5052 -0.5052 0.4557 0.4557 0.4561 0.4561 5.9992 5.9992 6.0031 6.0031 6.5827 6.5827 6.5834 6.5834 7.7875 7.7875 7.7955 7.7955 8.0844 8.0844 8.0880 8.0880 8.6350 8.6350 8.6475 8.6475 8.7243 8.7243 8.7422 8.7422 9.7065 9.7065 9.7170 9.7170 10.3896 10.3896 10.4013 10.4013 10.5443 10.5443 10.5576 10.5576 10.8596 10.8596 10.8693 10.8693 11.0102 11.0102 11.0191 11.0191 11.4460 11.4460 11.4505 11.4505 11.7253 11.7253 11.7515 11.7515 12.4852 12.4852 12.4960 12.4960 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 0.9482 0.9482 0.8997 0.8997 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3213 0.0000 ( 6570 PWs) bands (ev): -68.0285 -68.0285 -68.0285 -68.0285 -68.0279 -68.0279 -68.0279 -68.0279 -37.6553 -37.6553 -37.6553 -37.6553 -37.6530 -37.6530 -37.6530 -37.6530 -36.4323 -36.4323 -36.4323 -36.4323 -36.4311 -36.4311 -36.4310 -36.4310 -36.3431 -36.3431 -36.3430 -36.3430 -36.3381 -36.3381 -36.3380 -36.3380 -0.5190 -0.5190 -0.5179 -0.5179 0.4897 0.4897 0.4964 0.4964 6.1325 6.1325 6.1659 6.1659 6.8021 6.8021 6.8487 6.8487 6.8837 6.8837 6.9162 6.9162 8.3664 8.3664 8.3677 8.3677 8.6079 8.6079 8.6529 8.6529 8.7135 8.7135 8.7556 8.7556 10.0198 10.0198 10.0291 10.0291 10.2296 10.2296 10.2348 10.2348 10.4939 10.4939 10.4964 10.4964 10.7114 10.7114 10.7218 10.7218 11.1643 11.1643 11.1911 11.1911 11.4022 11.4022 11.4346 11.4346 11.8599 11.8599 11.8724 11.8724 12.1095 12.1095 12.1140 12.1140 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 = 0.2857-0.3213 0.1441 ( 6582 PWs) bands (ev): -68.0285 -68.0285 -68.0285 -68.0285 -68.0280 -68.0280 -68.0280 -68.0280 -37.6552 -37.6552 -37.6551 -37.6551 -37.6531 -37.6531 -37.6531 -37.6531 -36.4323 -36.4323 -36.4323 -36.4323 -36.4312 -36.4312 -36.4311 -36.4311 -36.3428 -36.3428 -36.3427 -36.3427 -36.3384 -36.3384 -36.3383 -36.3383 -0.4080 -0.4080 -0.4075 -0.4075 0.3408 0.3408 0.3456 0.3456 5.9809 5.9809 5.9897 5.9897 6.5938 6.5938 6.5939 6.5939 7.4159 7.4159 7.4688 7.4688 8.4373 8.4373 8.4380 8.4380 8.6398 8.6398 8.6525 8.6525 8.7627 8.7627 8.7673 8.7673 9.9750 9.9750 9.9816 9.9816 10.1524 10.1524 10.1645 10.1645 10.5260 10.5260 10.5271 10.5271 10.8738 10.8738 10.8809 10.8809 10.9551 10.9551 10.9643 10.9643 11.5422 11.5422 11.5529 11.5529 11.6733 11.6733 11.6774 11.6774 12.5616 12.5616 12.5699 12.5699 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 0.8655 0.8655 0.7921 0.7921 0.0161 0.0161 0.0082 0.0082 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 = 0.2857-0.3213-0.2881 ( 6592 PWs) bands (ev): -68.0284 -68.0284 -68.0284 -68.0284 -68.0280 -68.0280 -68.0280 -68.0280 -37.6550 -37.6550 -37.6550 -37.6550 -37.6532 -37.6532 -37.6532 -37.6532 -36.4322 -36.4322 -36.4322 -36.4322 -36.4312 -36.4312 -36.4312 -36.4312 -36.3424 -36.3424 -36.3424 -36.3424 -36.3386 -36.3386 -36.3386 -36.3386 -0.2200 -0.2200 -0.2200 -0.2200 0.1169 0.1169 0.1169 0.1169 6.0101 6.0101 6.0101 6.0101 6.2834 6.2834 6.2834 6.2834 8.1000 8.1000 8.1000 8.1000 8.3563 8.3563 8.3563 8.3563 8.5528 8.5528 8.5528 8.5528 8.8372 8.8372 8.8372 8.8372 9.9864 9.9864 9.9864 9.9864 10.0950 10.0950 10.0950 10.0950 10.5216 10.5216 10.5216 10.5216 10.7863 10.7863 10.7863 10.7863 11.2207 11.2207 11.2207 11.2207 11.3239 11.3239 11.3239 11.3239 11.9150 11.9150 11.9150 11.9150 12.3938 12.3938 12.3938 12.3938 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 ( 6570 PWs) bands (ev): -68.0322 -68.0322 -68.0319 -68.0319 -68.0243 -68.0243 -68.0241 -68.0241 -37.6688 -37.6688 -37.6680 -37.6680 -37.6419 -37.6419 -37.6410 -37.6410 -36.4577 -36.4577 -36.4573 -36.4573 -36.4059 -36.4059 -36.4054 -36.4054 -36.3479 -36.3479 -36.3459 -36.3459 -36.3365 -36.3365 -36.3349 -36.3349 -0.5167 -0.5167 0.2088 0.2088 0.5524 0.5524 0.6677 0.6677 5.6929 5.6929 6.4607 6.4607 6.4992 6.4992 6.8204 6.8204 6.9908 6.9908 7.1312 7.1312 7.5395 7.5395 7.8845 7.8845 8.2956 8.2956 8.5587 8.5587 8.5650 8.5650 8.6348 8.6348 9.7402 9.7402 10.0229 10.0229 10.4524 10.4524 10.5209 10.5209 10.6777 10.6777 10.7333 10.7333 10.7740 10.7740 10.8119 10.8119 10.8706 10.8706 10.8964 10.8964 11.0764 11.0764 11.2277 11.2277 11.7437 11.7437 11.8010 11.8010 12.4161 12.4161 12.5904 12.5904 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 0.9984 0.9984 0.8903 0.8903 0.5494 0.5494 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 0.1441 ( 6553 PWs) bands (ev): -68.0321 -68.0321 -68.0320 -68.0320 -68.0242 -68.0242 -68.0241 -68.0241 -37.6687 -37.6687 -37.6681 -37.6681 -37.6418 -37.6418 -37.6411 -37.6411 -36.4576 -36.4576 -36.4573 -36.4573 -36.4059 -36.4059 -36.4055 -36.4055 -36.3476 -36.3476 -36.3462 -36.3462 -36.3363 -36.3363 -36.3351 -36.3351 -0.3909 -0.3909 0.2093 0.2093 0.4420 0.4420 0.6159 0.6159 5.4229 5.4229 5.8356 5.8356 6.8187 6.8187 7.0824 7.0824 7.2162 7.2162 7.6660 7.6660 7.7550 7.7550 7.9581 7.9581 8.2959 8.2959 8.3662 8.3662 8.5281 8.5281 8.5980 8.5980 9.5307 9.5307 9.8103 9.8103 10.4613 10.4613 10.5623 10.5623 10.6697 10.6697 10.7518 10.7518 10.7766 10.7766 10.8298 10.8298 10.8456 10.8456 10.8840 10.8840 11.0741 11.0741 11.1380 11.1380 11.5940 11.5940 11.6314 11.6314 12.3668 12.3668 12.4226 12.4226 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 0.9939 0.9939 0.9808 0.9808 0.7523 0.7523 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 = 0.4286-0.0000-0.2881 ( 6534 PWs) bands (ev): -68.0320 -68.0320 -68.0320 -68.0320 -68.0242 -68.0242 -68.0242 -68.0242 -37.6684 -37.6684 -37.6684 -37.6684 -37.6415 -37.6415 -37.6415 -37.6415 -36.4575 -36.4575 -36.4575 -36.4575 -36.4058 -36.4058 -36.4057 -36.4057 -36.3469 -36.3469 -36.3468 -36.3468 -36.3357 -36.3357 -36.3356 -36.3356 -0.0689 -0.0689 -0.0685 -0.0685 0.4889 0.4889 0.4896 0.4896 5.3905 5.3905 5.3916 5.3916 7.1596 7.1596 7.1973 7.1973 7.4263 7.4263 7.4811 7.4811 8.0432 8.0432 8.0767 8.0767 8.3174 8.3174 8.3193 8.3193 8.8074 8.8074 8.8337 8.8337 9.2655 9.2655 9.2656 9.2656 10.5522 10.5522 10.5706 10.5706 10.7102 10.7102 10.7461 10.7461 10.7809 10.7809 10.7853 10.7853 10.8398 10.8398 10.8652 10.8652 11.0829 11.0829 11.0878 11.0878 11.5359 11.5359 11.5540 11.5540 12.0972 12.0972 12.1130 12.1130 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 0.9874 0.9874 0.9237 0.9237 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 0.1607-0.0000 ( 6576 PWs) bands (ev): -68.0310 -68.0310 -68.0308 -68.0308 -68.0255 -68.0255 -68.0253 -68.0253 -37.6646 -37.6646 -37.6639 -37.6639 -37.6457 -37.6457 -37.6448 -37.6448 -36.4503 -36.4503 -36.4499 -36.4499 -36.4137 -36.4137 -36.4132 -36.4132 -36.3462 -36.3462 -36.3444 -36.3444 -36.3383 -36.3383 -36.3365 -36.3365 -0.3656 -0.3656 0.2750 0.2750 0.4352 0.4352 0.5560 0.5560 5.8557 5.8557 6.2156 6.2156 6.3081 6.3081 6.3919 6.3919 6.8659 6.8659 7.6022 7.6022 7.8584 7.8584 7.9715 7.9715 8.3595 8.3595 8.4420 8.4420 8.5089 8.5089 8.6208 8.6208 9.9163 9.9163 10.1238 10.1238 10.1593 10.1593 10.3047 10.3047 10.6142 10.6142 10.7078 10.7078 10.8126 10.8126 10.9065 10.9065 10.9577 10.9577 11.0120 11.0120 11.1525 11.1525 11.2446 11.2446 11.6478 11.6478 11.7849 11.7849 11.9993 11.9993 12.3266 12.3266 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 0.9983 0.9983 0.3677 0.3677 0.0133 0.0133 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 0.1607 0.1441 ( 6564 PWs) bands (ev): -68.0310 -68.0310 -68.0308 -68.0308 -68.0254 -68.0254 -68.0253 -68.0253 -37.6645 -37.6645 -37.6640 -37.6640 -37.6455 -37.6455 -37.6449 -37.6449 -36.4502 -36.4502 -36.4500 -36.4500 -36.4136 -36.4136 -36.4133 -36.4133 -36.3460 -36.3460 -36.3446 -36.3446 -36.3380 -36.3380 -36.3368 -36.3368 -0.2552 -0.2552 0.2579 0.2579 0.4046 0.4046 0.4960 0.4960 5.4422 5.4422 5.7134 5.7134 6.3493 6.3493 6.4515 6.4515 7.4166 7.4166 7.8281 7.8281 8.0325 8.0325 8.2978 8.2978 8.4125 8.4125 8.4435 8.4435 8.5053 8.5053 8.6654 8.6654 9.6590 9.6590 9.8832 9.8832 10.2950 10.2950 10.4171 10.4171 10.6857 10.6857 10.7191 10.7191 10.7831 10.7831 10.8947 10.8947 10.9718 10.9718 11.0180 11.0180 11.0718 11.0718 11.1918 11.1918 11.5589 11.5589 11.7204 11.7204 12.4283 12.4283 12.6379 12.6379 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 0.5806 0.5806 0.0047 0.0047 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 0.1607-0.2881 ( 6578 PWs) bands (ev): -68.0309 -68.0309 -68.0309 -68.0309 -68.0254 -68.0254 -68.0254 -68.0254 -37.6643 -37.6643 -37.6642 -37.6642 -37.6452 -37.6452 -37.6452 -37.6452 -36.4501 -36.4501 -36.4501 -36.4501 -36.4135 -36.4135 -36.4135 -36.4135 -36.3453 -36.3453 -36.3453 -36.3453 -36.3374 -36.3374 -36.3373 -36.3373 0.0197 0.0197 0.0201 0.0201 0.4327 0.4327 0.4333 0.4333 5.3344 5.3344 5.3356 5.3356 6.3042 6.3042 6.3052 6.3052 7.9912 7.9912 7.9957 7.9957 8.2508 8.2508 8.2567 8.2567 8.5036 8.5036 8.5172 8.5172 8.7552 8.7552 8.7727 8.7727 9.4755 9.4755 9.4796 9.4796 10.4462 10.4462 10.4533 10.4533 10.7174 10.7174 10.7240 10.7240 10.8568 10.8568 10.8671 10.8671 10.9104 10.9104 10.9162 10.9162 11.1423 11.1423 11.1453 11.1453 11.6858 11.6858 11.6964 11.6964 12.4125 12.4125 12.4231 12.4231 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 0.9573 0.9573 0.9131 0.9131 0.3031 0.3031 0.2221 0.2221 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 = 0.4286-0.3213-0.0000 ( 6574 PWs) bands (ev): -68.0282 -68.0282 -68.0282 -68.0282 -68.0280 -68.0280 -68.0280 -68.0280 -37.6550 -37.6550 -37.6549 -37.6549 -37.6541 -37.6541 -37.6541 -37.6541 -36.4322 -36.4322 -36.4322 -36.4322 -36.4318 -36.4318 -36.4317 -36.4317 -36.3423 -36.3423 -36.3423 -36.3423 -36.3406 -36.3406 -36.3404 -36.3404 0.0206 0.0206 0.0239 0.0239 0.4188 0.4188 0.4250 0.4250 6.0194 6.0194 6.0342 6.0342 6.1947 6.1947 6.1963 6.1963 7.1190 7.1190 7.1781 7.1781 7.9199 7.9199 7.9556 7.9556 8.5286 8.5286 8.5509 8.5509 8.6259 8.6259 8.6332 8.6332 10.0096 10.0096 10.0145 10.0145 10.1815 10.1815 10.1846 10.1846 10.7039 10.7039 10.7098 10.7098 10.8186 10.8186 10.8326 10.8326 11.0870 11.0870 11.0933 11.0933 11.2074 11.2074 11.2133 11.2133 11.6571 11.6571 11.6635 11.6635 11.8716 11.8716 11.8784 11.8784 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 0.9973 0.9973 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.3213 0.1441 ( 6586 PWs) bands (ev): -68.0282 -68.0282 -68.0282 -68.0282 -68.0281 -68.0281 -68.0281 -68.0281 -37.6549 -37.6549 -37.6549 -37.6549 -37.6542 -37.6542 -37.6542 -37.6542 -36.4322 -36.4322 -36.4322 -36.4322 -36.4318 -36.4318 -36.4317 -36.4317 -36.3422 -36.3422 -36.3422 -36.3422 -36.3406 -36.3406 -36.3405 -36.3405 0.0799 0.0799 0.0822 0.0822 0.3811 0.3811 0.3856 0.3856 5.6758 5.6758 5.6775 5.6775 5.8922 5.8922 5.8922 5.8922 7.7181 7.7181 7.7646 7.7646 8.2359 8.2359 8.2650 8.2650 8.5518 8.5518 8.5781 8.5781 8.6085 8.6085 8.6192 8.6192 10.0021 10.0021 10.0054 10.0054 10.1406 10.1406 10.1448 10.1448 10.7393 10.7393 10.7463 10.7463 10.8650 10.8650 10.8747 10.8747 10.9714 10.9714 10.9717 10.9717 11.1402 11.1402 11.1498 11.1498 11.8703 11.8703 11.8727 11.8727 12.2868 12.2868 12.2956 12.2956 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 0.9247 0.9247 0.8574 0.8574 0.0049 0.0049 0.0048 0.0048 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 = 0.4286-0.3213-0.2881 ( 6580 PWs) bands (ev): -68.0282 -68.0282 -68.0282 -68.0282 -68.0280 -68.0280 -68.0280 -68.0280 -37.6548 -37.6548 -37.6548 -37.6548 -37.6542 -37.6542 -37.6542 -37.6542 -36.4323 -36.4323 -36.4323 -36.4323 -36.4317 -36.4317 -36.4317 -36.4317 -36.3421 -36.3421 -36.3421 -36.3421 -36.3407 -36.3407 -36.3407 -36.3407 0.1713 0.1713 0.1713 0.1713 0.3131 0.3131 0.3131 0.3131 5.4837 5.4837 5.4837 5.4837 5.6321 5.6321 5.6321 5.6321 8.3106 8.3106 8.3106 8.3106 8.4291 8.4291 8.4291 8.4291 8.5206 8.5206 8.5206 8.5206 8.6319 8.6319 8.6319 8.6319 10.0204 10.0204 10.0204 10.0204 10.0789 10.0789 10.0789 10.0789 10.7680 10.7680 10.7680 10.7680 10.8634 10.8634 10.8634 10.8634 11.0251 11.0251 11.0251 11.0251 11.0350 11.0350 11.0350 11.0350 12.3999 12.3999 12.3999 12.3999 12.6556 12.6556 12.6556 12.6556 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 0.9326 0.9326 0.9326 0.9326 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 10.8991 ev ! total energy = -922.63355292 Ry Harris-Foulkes estimate = -922.63355244 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -548.88576507 Ry hartree contribution = 304.88330972 Ry xc contribution = -145.11736485 Ry ewald contribution = -533.51263609 Ry smearing contrib. (-TS) = -0.00109663 Ry convergence has been achieved in 17 iterations Writing output data file MnAs.save init_run : 16.28s CPU 24.20s WALL ( 1 calls) electrons : 523.56s CPU 534.13s WALL ( 1 calls) Called by init_run: wfcinit : 8.02s CPU 9.19s WALL ( 1 calls) potinit : 0.77s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 439.55s CPU 447.29s WALL ( 17 calls) sum_band : 67.81s CPU 68.71s WALL ( 17 calls) v_of_rho : 0.83s CPU 1.70s WALL ( 18 calls) v_h : 0.06s CPU 0.07s WALL ( 18 calls) v_xc : 0.77s CPU 1.26s WALL ( 18 calls) newd : 15.52s CPU 15.84s WALL ( 18 calls) mix_rho : 0.47s CPU 1.49s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.68s WALL ( 1260 calls) cegterg : 428.01s CPU 435.58s WALL ( 612 calls) Called by sum_band: sum_band:bec : 5.29s CPU 5.46s WALL ( 612 calls) addusdens : 6.63s CPU 6.66s WALL ( 17 calls) Called by *egterg: h_psi : 207.38s CPU 210.88s WALL ( 2448 calls) s_psi : 22.58s CPU 22.69s WALL ( 2448 calls) g_psi : 0.34s CPU 0.35s WALL ( 1800 calls) cdiaghg : 125.79s CPU 125.59s WALL ( 2412 calls) cegterg:over : 35.48s CPU 35.19s WALL ( 1800 calls) cegterg:upda : 8.81s CPU 9.17s WALL ( 1800 calls) cegterg:last : 4.73s CPU 4.84s WALL ( 612 calls) Called by h_psi: h_psi:vloc : 162.72s CPU 164.74s WALL ( 2448 calls) h_psi:vnl : 44.25s CPU 45.57s WALL ( 2448 calls) add_vuspsi : 17.13s CPU 18.22s WALL ( 2448 calls) General routines calbec : 37.54s CPU 37.64s WALL ( 3060 calls) fft : 2.01s CPU 2.85s WALL ( 542 calls) ffts : 0.07s CPU 0.17s WALL ( 140 calls) fftw : 172.16s CPU 173.83s WALL ( 713712 calls) interpolate : 0.41s CPU 0.51s WALL ( 140 calls) Parallel routines fft_scatter : 110.94s CPU 111.26s WALL ( 714394 calls) PWSCF : 9m12.45s CPU 10m 3.01s WALL This run was terminated on: 15:44:14 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=