Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:14:16 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 44 44 12 2304 2266 334 Max 45 45 13 2315 2277 343 Sum 1617 1609 437 83245 81757 12141 bravais-lattice index = 14 lattice parameter (alat) = 7.9482 a.u. unit-cell volume = 844.8590 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 7.948188 celldm(2)= 1.000000 celldm(3)= 1.682596 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.682596 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.594320 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 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) Na 9.00 22.98980 Na( 1.00) Mn 15.00 54.93800 Mn( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1485799), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2971598), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1485799), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.2971598), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1485799), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.2971598), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1485799), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.2971598), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.1485799), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.2971598), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.1485799), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.2971598), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.1485799), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.2971598), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.1485799), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.2971598), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.1485799), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.2971598), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.1485799), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.2971598), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.1485799), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.1485799), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.1485799), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.1485799), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.1485799), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.2971598), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.1485799), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.1485799), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.1485799), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.2971598), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.1485799), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.1485799), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.1485799), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.2971598), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.1485799), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.1485799), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.2971598), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.1485799), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.1485799), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.1485799), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.2971598), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.1485799), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.1485799), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.2971598), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.2500000), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.2500000), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.2500000), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 Dense grid: 83245 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 81757 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 598, 70) NL pseudopotentials 0.57 Mb ( 299, 124) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2313) G-vector shells 0.01 Mb ( 1155) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 598, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.26 Mb ( 124, 2, 70) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 57.98592, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 66.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 20.9 secs total energy = -644.92882539 Ry Harris-Foulkes estimate = -645.48406518 Ry estimated scf accuracy < 0.74225171 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 3.1 total cpu time spent up to now is 37.7 secs total energy = -643.71201933 Ry Harris-Foulkes estimate = -646.10045503 Ry estimated scf accuracy < 12.34875102 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 3.5 total cpu time spent up to now is 53.9 secs total energy = -644.99684753 Ry Harris-Foulkes estimate = -645.54933661 Ry estimated scf accuracy < 3.31360492 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.9 total cpu time spent up to now is 67.5 secs total energy = -645.26819724 Ry Harris-Foulkes estimate = -645.28113518 Ry estimated scf accuracy < 0.06104674 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 80.2 secs total energy = -645.27288083 Ry Harris-Foulkes estimate = -645.27383730 Ry estimated scf accuracy < 0.00551481 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-06, avg # of iterations = 2.6 total cpu time spent up to now is 92.8 secs total energy = -645.27335686 Ry Harris-Foulkes estimate = -645.27353369 Ry estimated scf accuracy < 0.00060448 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.3 total cpu time spent up to now is 105.1 secs total energy = -645.27346964 Ry Harris-Foulkes estimate = -645.27348106 Ry estimated scf accuracy < 0.00005007 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-08, avg # of iterations = 2.5 total cpu time spent up to now is 118.0 secs total energy = -645.27347837 Ry Harris-Foulkes estimate = -645.27347991 Ry estimated scf accuracy < 0.00000830 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.1 total cpu time spent up to now is 129.6 secs total energy = -645.27347906 Ry Harris-Foulkes estimate = -645.27347912 Ry estimated scf accuracy < 0.00000051 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-10, avg # of iterations = 3.0 total cpu time spent up to now is 143.4 secs total energy = -645.27347916 Ry Harris-Foulkes estimate = -645.27347916 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 2.9 total cpu time spent up to now is 158.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10203 PWs) bands (ev): -71.5153 -71.5153 -71.5135 -71.5135 -45.4758 -45.4758 -45.4734 -45.4734 -41.3078 -41.3078 -41.2707 -41.2707 -40.1659 -40.1659 -40.1043 -40.1043 -40.0237 -40.0237 -40.0163 -40.0163 -17.5348 -17.5348 -17.5190 -17.5190 -17.3661 -17.3661 -17.3489 -17.3489 -17.3440 -17.3440 -17.3294 -17.3294 -4.3523 -4.3523 -3.5179 -3.5179 2.5231 2.5231 3.8223 3.8223 4.3061 4.3061 4.3754 4.3754 4.9102 4.9102 5.0313 5.0313 5.3651 5.3651 6.5366 6.5366 6.6066 6.6066 7.2464 7.2464 7.2882 7.2882 7.3429 7.3429 7.7882 7.7882 7.8769 7.8769 7.8795 7.8795 9.1107 9.1107 9.2027 9.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1486 ( 10210 PWs) bands (ev): -71.5171 -71.5171 -71.5125 -71.5125 -45.4758 -45.4758 -45.4734 -45.4734 -41.3078 -41.3078 -41.2708 -41.2708 -40.1659 -40.1659 -40.1043 -40.1043 -40.0236 -40.0236 -40.0164 -40.0164 -17.5348 -17.5348 -17.5190 -17.5190 -17.3661 -17.3661 -17.3488 -17.3488 -17.3439 -17.3439 -17.3296 -17.3296 -4.3042 -4.3042 -3.5841 -3.5841 2.7065 2.7065 3.6281 3.6281 4.2868 4.2868 4.3585 4.3585 4.9459 4.9459 5.0666 5.0666 5.3616 5.3616 6.5790 6.5790 6.6289 6.6289 7.1208 7.1208 7.2523 7.2523 7.2978 7.2978 7.3519 7.3519 7.7882 7.7882 8.8968 8.8968 9.0176 9.0176 9.0522 9.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2972 ( 10198 PWs) bands (ev): -71.5143 -71.5143 -71.5141 -71.5141 -45.4759 -45.4759 -45.4734 -45.4734 -41.3079 -41.3079 -41.2707 -41.2707 -40.1659 -40.1659 -40.1042 -40.1042 -40.0237 -40.0237 -40.0163 -40.0163 -17.5348 -17.5348 -17.5191 -17.5191 -17.3661 -17.3661 -17.3488 -17.3488 -17.3438 -17.3438 -17.3297 -17.3297 -4.2458 -4.2458 -3.6601 -3.6601 3.1565 3.1565 3.1706 3.1706 4.2654 4.2654 4.3386 4.3386 4.9825 4.9825 5.1034 5.1034 5.3620 5.3620 6.6292 6.6292 6.7497 6.7497 6.7616 6.7616 7.2610 7.2610 7.3262 7.3262 7.3791 7.3791 7.7769 7.7769 8.8298 8.8298 8.9086 8.9086 9.8483 9.8483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 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 k = 0.0000 0.1429-0.0000 ( 10195 PWs) bands (ev): -71.5172 -71.5172 -71.5109 -71.5109 -45.4757 -45.4757 -45.4735 -45.4735 -41.3060 -41.3060 -41.2726 -41.2726 -40.1629 -40.1629 -40.1075 -40.1075 -40.0233 -40.0233 -40.0167 -40.0167 -17.5345 -17.5345 -17.5202 -17.5202 -17.3661 -17.3661 -17.3514 -17.3514 -17.3421 -17.3421 -17.3298 -17.3298 -4.2625 -4.2625 -3.4961 -3.4961 2.6614 2.6614 3.8217 3.8217 4.0613 4.0613 4.3800 4.3800 4.5933 4.5933 4.9498 4.9498 5.4305 5.4305 6.5449 6.5449 6.6220 6.6220 6.9455 6.9455 7.1452 7.1452 7.1977 7.1977 7.8179 7.8179 7.8742 7.8742 8.0764 8.0764 9.1071 9.1071 9.2529 9.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 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 0.1429 0.1486 ( 10202 PWs) bands (ev): -71.5176 -71.5176 -71.5111 -71.5111 -45.4757 -45.4757 -45.4735 -45.4735 -41.3060 -41.3060 -41.2726 -41.2726 -40.1629 -40.1629 -40.1075 -40.1075 -40.0233 -40.0233 -40.0168 -40.0168 -17.5345 -17.5345 -17.5203 -17.5203 -17.3661 -17.3661 -17.3513 -17.3513 -17.3420 -17.3420 -17.3299 -17.3299 -4.2171 -4.2171 -3.5554 -3.5554 2.8034 2.8034 3.5959 3.5959 4.1094 4.1094 4.3617 4.3617 4.6554 4.6554 4.9810 4.9810 5.4313 5.4313 6.5375 6.5375 6.6624 6.6624 6.8957 6.8957 7.1476 7.1476 7.1991 7.1991 7.4395 7.4395 7.8883 7.8883 8.5316 8.5316 8.9881 8.9881 9.2871 9.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2509 0.2509 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 0.1429-0.2972 ( 10224 PWs) bands (ev): -71.5176 -71.5176 -71.5133 -71.5133 -45.4757 -45.4757 -45.4735 -45.4735 -41.3060 -41.3060 -41.2726 -41.2726 -40.1629 -40.1629 -40.1075 -40.1075 -40.0234 -40.0234 -40.0168 -40.0168 -17.5345 -17.5345 -17.5203 -17.5203 -17.3662 -17.3662 -17.3514 -17.3514 -17.3419 -17.3419 -17.3301 -17.3301 -4.1623 -4.1623 -3.6241 -3.6241 3.1668 3.1668 3.1746 3.1746 4.1357 4.1357 4.3426 4.3426 4.7094 4.7094 5.0119 5.0119 5.4289 5.4289 6.5369 6.5369 6.7157 6.7157 6.8237 6.8237 7.1497 7.1497 7.2054 7.2054 7.3196 7.3196 7.9057 7.9057 8.4350 8.4350 8.8622 8.8622 10.0202 10.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9852 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 0.2857-0.0000 ( 10199 PWs) bands (ev): -71.5172 -71.5172 -71.5115 -71.5115 -45.4753 -45.4753 -45.4738 -45.4738 -41.3009 -41.3009 -41.2778 -41.2778 -40.1546 -40.1546 -40.1163 -40.1163 -40.0224 -40.0224 -40.0179 -40.0179 -17.5334 -17.5334 -17.5235 -17.5235 -17.3657 -17.3657 -17.3559 -17.3559 -17.3391 -17.3391 -17.3310 -17.3310 -4.0250 -4.0250 -3.4689 -3.4689 2.9917 2.9917 3.4353 3.4353 3.5611 3.5611 4.3144 4.3144 4.4684 4.4684 4.8586 4.8586 5.6593 5.6593 6.3786 6.3786 6.5759 6.5759 6.8149 6.8149 6.8693 6.8693 6.9055 6.9055 7.6415 7.6415 7.9071 7.9071 8.0693 8.0693 8.9689 8.9689 9.7327 9.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.6996 0.6996 0.1397 0.1397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1486 ( 10214 PWs) bands (ev): -71.5172 -71.5172 -71.5130 -71.5130 -45.4753 -45.4753 -45.4738 -45.4738 -41.3009 -41.3009 -41.2778 -41.2778 -40.1546 -40.1546 -40.1163 -40.1163 -40.0224 -40.0224 -40.0179 -40.0179 -17.5334 -17.5334 -17.5235 -17.5235 -17.3657 -17.3657 -17.3559 -17.3559 -17.3390 -17.3390 -17.3312 -17.3312 -3.9892 -3.9892 -3.5085 -3.5085 2.9156 2.9156 3.2254 3.2254 3.8518 3.8518 4.3646 4.3646 4.4565 4.4565 4.8771 4.8771 5.6575 5.6575 6.3456 6.3456 6.5848 6.5848 6.8081 6.8081 6.8684 6.8684 6.9028 6.9028 7.5680 7.5680 8.1027 8.1027 8.2444 8.2444 8.8970 8.8970 9.2576 9.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.7136 0.7136 0.1650 0.1650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2972 ( 10200 PWs) bands (ev): -71.5163 -71.5163 -71.5125 -71.5125 -45.4753 -45.4753 -45.4738 -45.4738 -41.3009 -41.3009 -41.2778 -41.2778 -40.1546 -40.1546 -40.1162 -40.1162 -40.0224 -40.0224 -40.0179 -40.0179 -17.5334 -17.5334 -17.5235 -17.5235 -17.3657 -17.3657 -17.3559 -17.3559 -17.3390 -17.3390 -17.3312 -17.3312 -3.9462 -3.9462 -3.5552 -3.5552 2.9642 2.9642 2.9848 2.9848 4.1023 4.1023 4.3723 4.3723 4.4453 4.4453 4.8972 4.8972 5.6584 5.6584 6.3198 6.3198 6.5759 6.5759 6.8088 6.8088 6.8751 6.8751 6.9072 6.9072 7.7245 7.7245 8.1015 8.1015 8.1524 8.1524 8.8194 8.8194 9.4783 9.4783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.6037 0.6037 0.1253 0.1253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 10212 PWs) bands (ev): -71.5171 -71.5171 -71.5129 -71.5129 -45.4748 -45.4748 -45.4743 -45.4743 -41.2935 -41.2935 -41.2853 -41.2853 -40.1424 -40.1424 -40.1288 -40.1288 -40.0210 -40.0210 -40.0195 -40.0195 -17.5311 -17.5311 -17.5275 -17.5275 -17.3639 -17.3639 -17.3605 -17.3605 -17.3360 -17.3360 -17.3332 -17.3332 -3.7370 -3.7370 -3.5298 -3.5298 2.9166 2.9166 2.9533 2.9533 3.7717 3.7717 4.2097 4.2097 4.5913 4.5913 4.7312 4.7312 6.0194 6.0194 6.2874 6.2874 6.4459 6.4459 6.4969 6.4969 6.6412 6.6412 6.6845 6.6845 7.5440 7.5440 7.6325 7.6325 8.3699 8.3699 8.7034 8.7034 10.4549 10.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1486 ( 10227 PWs) bands (ev): -71.5164 -71.5164 -71.5151 -71.5151 -45.4748 -45.4748 -45.4743 -45.4743 -41.2935 -41.2935 -41.2853 -41.2853 -40.1425 -40.1425 -40.1288 -40.1288 -40.0211 -40.0211 -40.0195 -40.0195 -17.5311 -17.5311 -17.5276 -17.5276 -17.3639 -17.3639 -17.3605 -17.3605 -17.3360 -17.3360 -17.3332 -17.3332 -3.7198 -3.7198 -3.5404 -3.5404 2.7405 2.7405 2.7962 2.7962 4.0663 4.0663 4.3465 4.3465 4.5866 4.5866 4.7356 4.7356 6.0192 6.0192 6.2870 6.2870 6.4336 6.4336 6.4824 6.4824 6.6149 6.6149 6.6565 6.6565 7.6851 7.6851 7.9192 7.9192 8.3967 8.3967 8.6927 8.6927 9.6209 9.6209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2972 ( 10232 PWs) bands (ev): -71.5165 -71.5165 -71.5157 -71.5157 -45.4748 -45.4748 -45.4743 -45.4743 -41.2935 -41.2935 -41.2853 -41.2853 -40.1425 -40.1425 -40.1288 -40.1288 -40.0211 -40.0211 -40.0195 -40.0195 -17.5311 -17.5311 -17.5276 -17.5276 -17.3640 -17.3640 -17.3606 -17.3606 -17.3359 -17.3359 -17.3332 -17.3332 -3.6999 -3.6999 -3.5539 -3.5539 2.6394 2.6394 2.6467 2.6467 4.3477 4.3477 4.4175 4.4175 4.5826 4.5826 4.7423 4.7423 6.0160 6.0160 6.2888 6.2888 6.4149 6.4149 6.4702 6.4702 6.5930 6.5930 6.6354 6.6354 8.0803 8.0803 8.1496 8.1496 8.4310 8.4310 8.6778 8.6778 9.0531 9.0531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 10192 PWs) bands (ev): -71.5162 -71.5162 -71.5117 -71.5117 -45.4756 -45.4756 -45.4736 -45.4736 -41.3044 -41.3044 -41.2743 -41.2743 -40.1603 -40.1603 -40.1104 -40.1104 -40.0229 -40.0229 -40.0170 -40.0170 -17.5342 -17.5342 -17.5214 -17.5214 -17.3661 -17.3661 -17.3529 -17.3529 -17.3412 -17.3412 -17.3302 -17.3302 -4.1758 -4.1758 -3.4723 -3.4723 2.7938 2.7938 3.8370 3.8370 3.9138 3.9138 4.3208 4.3208 4.3889 4.3889 4.8601 4.8601 5.4875 5.4875 6.5478 6.5478 6.6128 6.6128 6.6617 6.6617 7.0553 7.0553 7.1025 7.1025 7.8030 7.8030 7.8901 7.8901 8.1512 8.1512 8.5305 8.5305 9.8348 9.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1486 ( 10200 PWs) bands (ev): -71.5169 -71.5169 -71.5118 -71.5118 -45.4756 -45.4756 -45.4736 -45.4736 -41.3044 -41.3044 -41.2743 -41.2743 -40.1603 -40.1603 -40.1104 -40.1104 -40.0229 -40.0229 -40.0170 -40.0170 -17.5342 -17.5342 -17.5214 -17.5214 -17.3662 -17.3662 -17.3529 -17.3529 -17.3411 -17.3411 -17.3303 -17.3303 -4.1332 -4.1332 -3.5257 -3.5257 2.8998 2.8998 3.5703 3.5703 4.0441 4.0441 4.3176 4.3176 4.4058 4.4058 4.9141 4.9141 5.4866 5.4866 6.5466 6.5466 6.6328 6.6328 6.6785 6.6785 7.0533 7.0533 7.1004 7.1004 7.5078 7.5078 7.8984 7.8984 8.3202 8.3202 8.6206 8.6206 9.8026 9.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2972 ( 10234 PWs) bands (ev): -71.5190 -71.5190 -71.5130 -71.5130 -45.4756 -45.4756 -45.4736 -45.4736 -41.3044 -41.3044 -41.2744 -41.2744 -40.1603 -40.1603 -40.1105 -40.1105 -40.0230 -40.0230 -40.0170 -40.0170 -17.5342 -17.5342 -17.5215 -17.5215 -17.3662 -17.3662 -17.3530 -17.3530 -17.3410 -17.3410 -17.3304 -17.3304 -4.0818 -4.0818 -3.5878 -3.5878 3.1648 3.1648 3.2240 3.2240 4.0943 4.0943 4.3150 4.3150 4.4222 4.4222 4.9627 4.9627 5.4793 5.4793 6.5621 6.5621 6.6439 6.6439 6.6928 6.6928 7.0467 7.0467 7.0938 7.0938 7.3863 7.3863 7.9323 7.9323 8.1208 8.1208 8.7410 8.7410 10.2019 10.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 10187 PWs) bands (ev): -71.5155 -71.5155 -71.5121 -71.5121 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0219 -40.0219 -40.0177 -40.0177 -17.5332 -17.5332 -17.5243 -17.5243 -17.3658 -17.3658 -17.3565 -17.3565 -17.3391 -17.3391 -17.3313 -17.3313 -3.9481 -3.9481 -3.4384 -3.4384 3.0613 3.0613 3.4720 3.4720 3.5465 3.5465 4.1959 4.1959 4.4488 4.4488 4.7811 4.7811 5.6669 5.6669 6.2194 6.2194 6.5389 6.5389 6.6247 6.6247 6.8746 6.8746 6.9178 6.9178 7.6684 7.6684 7.8216 7.8216 8.0488 8.0488 8.2887 8.2887 10.2610 10.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0620 0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1486 ( 10219 PWs) bands (ev): -71.5168 -71.5168 -71.5139 -71.5139 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0219 -40.0219 -40.0177 -40.0177 -17.5333 -17.5333 -17.5244 -17.5244 -17.3658 -17.3658 -17.3566 -17.3566 -17.3390 -17.3390 -17.3314 -17.3314 -3.9147 -3.9147 -3.4742 -3.4742 2.9883 2.9883 3.2625 3.2625 3.8311 3.8311 4.2043 4.2043 4.4139 4.4139 4.8362 4.8362 5.6585 5.6585 6.2316 6.2316 6.5408 6.5408 6.6264 6.6264 6.8680 6.8680 6.9082 6.9082 7.5872 7.5872 7.8683 7.8683 8.1304 8.1304 8.3783 8.3783 9.8575 9.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7194 0.7194 0.1180 0.1180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2972 ( 10222 PWs) bands (ev): -71.5170 -71.5170 -71.5142 -71.5142 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0220 -40.0220 -40.0177 -40.0177 -17.5333 -17.5333 -17.5244 -17.5244 -17.3659 -17.3659 -17.3566 -17.3566 -17.3390 -17.3390 -17.3315 -17.3315 -3.8746 -3.8746 -3.5167 -3.5167 2.9696 2.9696 3.1127 3.1127 4.0739 4.0739 4.1612 4.1612 4.3634 4.3634 4.8881 4.8881 5.6542 5.6542 6.2605 6.2605 6.5314 6.5314 6.6332 6.6332 6.8656 6.8656 6.8995 6.8995 7.7128 7.7128 7.7677 7.7677 8.0210 8.0210 8.6656 8.6656 9.6429 9.6429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7534 0.7534 0.2020 0.2020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 10231 PWs) bands (ev): -71.5171 -71.5171 -71.5149 -71.5149 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1301 -40.1301 -40.0204 -40.0204 -40.0189 -40.0189 -17.5312 -17.5312 -17.5280 -17.5280 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6757 -3.6757 -3.4861 -3.4861 2.9046 2.9046 2.9708 2.9708 3.8736 3.8736 4.2519 4.2519 4.5337 4.5337 4.6424 4.6424 5.9200 5.9200 6.0384 6.0384 6.4509 6.4509 6.4868 6.4868 6.6660 6.6660 6.7342 6.7342 7.5290 7.5290 7.5467 7.5467 8.0921 8.0921 8.1961 8.1961 10.6742 10.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1486 ( 10219 PWs) bands (ev): -71.5166 -71.5166 -71.5143 -71.5143 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1301 -40.1301 -40.0204 -40.0204 -40.0189 -40.0189 -17.5312 -17.5312 -17.5280 -17.5280 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6599 -3.6599 -3.4959 -3.4959 2.7858 2.7858 2.8489 2.8489 4.0594 4.0594 4.2984 4.2984 4.5343 4.5343 4.7005 4.7005 5.9198 5.9198 6.0685 6.0685 6.4287 6.4287 6.4686 6.4686 6.6659 6.6659 6.7331 6.7331 7.5795 7.5795 7.6809 7.6809 8.2256 8.2256 8.2539 8.2539 9.9517 9.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2972 ( 10202 PWs) bands (ev): -71.5156 -71.5156 -71.5137 -71.5137 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1300 -40.1300 -40.0204 -40.0204 -40.0189 -40.0189 -17.5312 -17.5312 -17.5281 -17.5281 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6415 -3.6415 -3.5083 -3.5083 2.6930 2.6930 2.7445 2.7445 4.2164 4.2164 4.3386 4.3386 4.5207 4.5207 4.7616 4.7616 5.9214 5.9214 6.1031 6.1031 6.4033 6.4033 6.4499 6.4499 6.6711 6.6711 6.7344 6.7344 7.6710 7.6710 7.7662 7.7662 8.2904 8.2904 8.5363 8.5363 9.4481 9.4481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 10180 PWs) bands (ev): -71.5149 -71.5149 -71.5124 -71.5124 -45.4750 -45.4750 -45.4740 -45.4740 -41.2969 -41.2969 -41.2825 -41.2825 -40.1485 -40.1485 -40.1249 -40.1249 -40.0205 -40.0205 -40.0174 -40.0174 -17.5327 -17.5327 -17.5266 -17.5266 -17.3658 -17.3658 -17.3585 -17.3585 -17.3385 -17.3385 -17.3322 -17.3322 -3.7499 -3.7499 -3.3819 -3.3819 2.9923 2.9923 3.3107 3.3107 3.7123 3.7123 4.0970 4.0970 4.4472 4.4472 4.7619 4.7619 5.7121 5.7121 5.9371 5.9371 6.3071 6.3071 6.4087 6.4087 6.8149 6.8149 6.9602 6.9602 7.6828 7.6828 7.7007 7.7007 7.7693 7.7693 7.9294 7.9294 10.1870 10.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1486 ( 10202 PWs) bands (ev): -71.5161 -71.5161 -71.5132 -71.5132 -45.4750 -45.4750 -45.4740 -45.4740 -41.2970 -41.2970 -41.2826 -41.2826 -40.1485 -40.1485 -40.1249 -40.1249 -40.0205 -40.0205 -40.0174 -40.0174 -17.5327 -17.5327 -17.5266 -17.5266 -17.3658 -17.3658 -17.3585 -17.3585 -17.3385 -17.3385 -17.3323 -17.3323 -3.7243 -3.7243 -3.4066 -3.4066 2.9393 2.9393 3.3603 3.3603 3.5654 3.5654 4.2328 4.2328 4.3674 4.3674 4.8224 4.8224 5.7004 5.7004 5.9878 5.9878 6.3290 6.3290 6.4039 6.4039 6.8075 6.8075 6.9498 6.9498 7.5012 7.5012 7.6277 7.6277 7.9939 7.9939 8.0965 8.0965 9.9628 9.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2972 ( 10190 PWs) bands (ev): -71.5145 -71.5145 -71.5136 -71.5136 -45.4750 -45.4750 -45.4740 -45.4740 -41.2970 -41.2970 -41.2825 -41.2825 -40.1485 -40.1485 -40.1248 -40.1248 -40.0206 -40.0206 -40.0174 -40.0174 -17.5327 -17.5327 -17.5266 -17.5266 -17.3658 -17.3658 -17.3585 -17.3585 -17.3384 -17.3384 -17.3323 -17.3323 -3.6936 -3.6936 -3.4361 -3.4361 2.8884 2.8884 3.4114 3.4114 3.4843 3.4843 4.2642 4.2642 4.3163 4.3163 4.8834 4.8834 5.6964 5.6964 6.0560 6.0560 6.3503 6.3503 6.3899 6.3899 6.8077 6.8077 6.9553 6.9553 7.3749 7.3749 7.6579 7.6579 8.0298 8.0298 8.4613 8.4613 9.5243 9.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 10202 PWs) bands (ev): -71.5156 -71.5156 -71.5140 -71.5140 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1415 -40.1415 -40.1332 -40.1332 -40.0189 -40.0189 -40.0178 -40.0178 -17.5315 -17.5315 -17.5292 -17.5292 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.5245 -3.5245 -3.3880 -3.3880 2.8031 2.8031 2.8999 2.8999 4.1654 4.1654 4.3068 4.3068 4.4612 4.4612 4.6665 4.6665 5.7791 5.7791 5.7997 5.7997 6.1557 6.1557 6.2244 6.2244 6.7473 6.7473 6.9084 6.9084 7.3270 7.3270 7.3789 7.3789 7.8667 7.8667 7.9351 7.9351 10.0592 10.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1160 0.1160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1486 ( 10211 PWs) bands (ev): -71.5163 -71.5163 -71.5141 -71.5141 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1415 -40.1415 -40.1332 -40.1332 -40.0189 -40.0189 -40.0178 -40.0178 -17.5315 -17.5315 -17.5293 -17.5293 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.5128 -3.5128 -3.3951 -3.3951 2.7815 2.7815 2.9045 2.9045 3.9732 3.9732 4.2752 4.2752 4.5323 4.5323 4.7518 4.7518 5.7741 5.7741 5.8383 5.8383 6.1788 6.1788 6.2273 6.2273 6.7478 6.7478 6.8987 6.8987 7.2848 7.2848 7.3462 7.3462 8.0171 8.0171 8.0656 8.0656 9.8968 9.8969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2119 0.2119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2972 ( 10212 PWs) bands (ev): -71.5154 -71.5154 -71.5149 -71.5149 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1416 -40.1416 -40.1332 -40.1332 -40.0190 -40.0190 -40.0178 -40.0178 -17.5315 -17.5315 -17.5293 -17.5293 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.4992 -3.4992 -3.4040 -3.4040 2.7586 2.7586 2.9072 2.9072 3.8882 3.8882 4.1876 4.1876 4.5759 4.5759 4.8066 4.8066 5.7807 5.7807 5.8802 5.8802 6.2059 6.2059 6.2320 6.2320 6.7466 6.7466 6.8982 6.8982 7.2219 7.2219 7.3434 7.3434 8.1032 8.1032 8.2545 8.2545 9.8626 9.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2176 0.2176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 10192 PWs) bands (ev): -71.5158 -71.5158 -71.5133 -71.5133 -45.4745 -45.4745 -45.4744 -45.4744 -41.2912 -41.2912 -41.2894 -41.2894 -40.1397 -40.1397 -40.1368 -40.1368 -40.0175 -40.0175 -40.0171 -40.0171 -17.5314 -17.5314 -17.5306 -17.5306 -17.3647 -17.3647 -17.3624 -17.3624 -17.3367 -17.3367 -17.3347 -17.3347 -3.3738 -3.3738 -3.3234 -3.3234 2.6595 2.6595 2.7009 2.7009 4.3786 4.3786 4.4529 4.4529 4.6120 4.6120 4.8020 4.8020 5.6798 5.6798 5.7220 5.7220 5.9085 5.9085 5.9665 5.9665 6.7615 6.7615 6.9588 6.9588 7.0004 7.0004 7.1354 7.1354 7.8757 7.8757 7.9048 7.9048 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0032 0.0032 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1486 ( 10181 PWs) bands (ev): -71.5143 -71.5143 -71.5137 -71.5137 -45.4745 -45.4745 -45.4744 -45.4744 -41.2912 -41.2912 -41.2894 -41.2894 -40.1397 -40.1397 -40.1368 -40.1368 -40.0175 -40.0175 -40.0171 -40.0171 -17.5313 -17.5313 -17.5306 -17.5306 -17.3647 -17.3647 -17.3624 -17.3624 -17.3367 -17.3367 -17.3347 -17.3347 -3.3686 -3.3686 -3.3252 -3.3252 2.6940 2.6940 2.7521 2.7521 4.1494 4.1494 4.3167 4.3167 4.6724 4.6724 4.7822 4.7822 5.7057 5.7057 5.7449 5.7449 5.9531 5.9531 6.0007 6.0007 6.7337 6.7337 6.9127 6.9127 7.0171 7.0171 7.0850 7.0850 7.9780 7.9780 7.9980 7.9980 9.9758 9.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0877 0.0877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2972 ( 10178 PWs) bands (ev): -71.5138 -71.5138 -71.5137 -71.5137 -45.4745 -45.4745 -45.4744 -45.4744 -41.2912 -41.2912 -41.2894 -41.2894 -40.1397 -40.1397 -40.1368 -40.1368 -40.0175 -40.0175 -40.0171 -40.0171 -17.5313 -17.5313 -17.5305 -17.5305 -17.3647 -17.3647 -17.3624 -17.3624 -17.3367 -17.3367 -17.3347 -17.3347 -3.3627 -3.3627 -3.3277 -3.3277 2.7315 2.7315 2.8105 2.8105 3.9903 3.9903 4.1819 4.1819 4.6499 4.6499 4.7742 4.7742 5.7289 5.7289 5.7661 5.7661 5.9946 5.9946 6.0303 6.0303 6.7037 6.7037 6.8720 6.8720 7.0230 7.0230 7.0646 7.0646 8.0400 8.0400 8.0834 8.0834 10.4793 10.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6559 0.6559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1486 ( 10202 PWs) bands (ev): -71.5176 -71.5176 -71.5111 -71.5111 -45.4757 -45.4757 -45.4735 -45.4735 -41.3060 -41.3060 -41.2726 -41.2726 -40.1629 -40.1629 -40.1075 -40.1075 -40.0233 -40.0233 -40.0168 -40.0168 -17.5345 -17.5345 -17.5203 -17.5203 -17.3661 -17.3661 -17.3513 -17.3513 -17.3420 -17.3420 -17.3299 -17.3299 -4.2171 -4.2171 -3.5554 -3.5554 2.8034 2.8034 3.5960 3.5960 4.1094 4.1094 4.3617 4.3617 4.6554 4.6554 4.9810 4.9810 5.4313 5.4313 6.5375 6.5375 6.6624 6.6624 6.8957 6.8957 7.1476 7.1476 7.1991 7.1991 7.4395 7.4395 7.8883 7.8883 8.5315 8.5315 8.9881 8.9881 9.2871 9.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2507 0.2507 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 = 0.0000-0.2857 0.1486 ( 10214 PWs) bands (ev): -71.5172 -71.5172 -71.5130 -71.5130 -45.4753 -45.4753 -45.4738 -45.4738 -41.3009 -41.3009 -41.2778 -41.2778 -40.1546 -40.1546 -40.1163 -40.1163 -40.0224 -40.0224 -40.0179 -40.0179 -17.5334 -17.5334 -17.5235 -17.5235 -17.3657 -17.3657 -17.3559 -17.3559 -17.3390 -17.3390 -17.3312 -17.3312 -3.9892 -3.9892 -3.5085 -3.5085 2.9156 2.9156 3.2255 3.2255 3.8518 3.8518 4.3646 4.3646 4.4565 4.4565 4.8771 4.8771 5.6575 5.6575 6.3456 6.3456 6.5848 6.5848 6.8081 6.8081 6.8684 6.8684 6.9028 6.9028 7.5680 7.5680 8.1027 8.1027 8.2444 8.2444 8.8970 8.8970 9.2576 9.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.7136 0.7136 0.1650 0.1650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.1486 ( 10227 PWs) bands (ev): -71.5164 -71.5164 -71.5151 -71.5151 -45.4748 -45.4748 -45.4743 -45.4743 -41.2935 -41.2935 -41.2853 -41.2853 -40.1425 -40.1425 -40.1288 -40.1288 -40.0211 -40.0211 -40.0195 -40.0195 -17.5311 -17.5311 -17.5276 -17.5276 -17.3639 -17.3639 -17.3605 -17.3605 -17.3360 -17.3360 -17.3332 -17.3332 -3.7198 -3.7198 -3.5404 -3.5404 2.7404 2.7404 2.7962 2.7962 4.0663 4.0663 4.3465 4.3465 4.5866 4.5866 4.7356 4.7356 6.0192 6.0192 6.2870 6.2870 6.4336 6.4336 6.4824 6.4824 6.6149 6.6149 6.6565 6.6565 7.6851 7.6851 7.9192 7.9192 8.3967 8.3967 8.6927 8.6927 9.6209 9.6209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.0000 ( 10192 PWs) bands (ev): -71.5162 -71.5162 -71.5117 -71.5117 -45.4756 -45.4756 -45.4736 -45.4736 -41.3044 -41.3044 -41.2743 -41.2743 -40.1603 -40.1603 -40.1104 -40.1104 -40.0229 -40.0229 -40.0170 -40.0170 -17.5342 -17.5342 -17.5214 -17.5214 -17.3661 -17.3661 -17.3529 -17.3529 -17.3412 -17.3412 -17.3302 -17.3302 -4.1758 -4.1758 -3.4723 -3.4723 2.7938 2.7938 3.8370 3.8370 3.9138 3.9138 4.3208 4.3208 4.3889 4.3889 4.8601 4.8601 5.4875 5.4875 6.5478 6.5478 6.6128 6.6128 6.6617 6.6617 7.0553 7.0553 7.1025 7.1025 7.8030 7.8030 7.8901 7.8901 8.1512 8.1512 8.5305 8.5305 9.8349 9.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1486 ( 10200 PWs) bands (ev): -71.5169 -71.5169 -71.5118 -71.5118 -45.4756 -45.4756 -45.4736 -45.4736 -41.3044 -41.3044 -41.2743 -41.2743 -40.1603 -40.1603 -40.1104 -40.1104 -40.0229 -40.0229 -40.0170 -40.0170 -17.5342 -17.5342 -17.5214 -17.5214 -17.3662 -17.3662 -17.3529 -17.3529 -17.3411 -17.3411 -17.3303 -17.3303 -4.1332 -4.1332 -3.5257 -3.5257 2.8998 2.8998 3.5703 3.5703 4.0441 4.0441 4.3176 4.3176 4.4058 4.4058 4.9141 4.9141 5.4866 5.4866 6.5466 6.5466 6.6328 6.6328 6.6785 6.6785 7.0534 7.0534 7.1004 7.1004 7.5078 7.5078 7.8984 7.8984 8.3202 8.3202 8.6205 8.6205 9.8026 9.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.1486 ( 10200 PWs) bands (ev): -71.5169 -71.5169 -71.5118 -71.5118 -45.4756 -45.4756 -45.4736 -45.4736 -41.3044 -41.3044 -41.2743 -41.2743 -40.1603 -40.1603 -40.1104 -40.1104 -40.0229 -40.0229 -40.0170 -40.0170 -17.5342 -17.5342 -17.5214 -17.5214 -17.3662 -17.3662 -17.3529 -17.3529 -17.3411 -17.3411 -17.3303 -17.3303 -4.1332 -4.1332 -3.5257 -3.5257 2.8998 2.8998 3.5703 3.5703 4.0441 4.0441 4.3176 4.3176 4.4058 4.4058 4.9141 4.9141 5.4866 5.4866 6.5466 6.5466 6.6327 6.6327 6.6785 6.6785 7.0534 7.0534 7.1004 7.1004 7.5078 7.5078 7.8984 7.8984 8.3202 8.3202 8.6206 8.6206 9.8026 9.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.2972 ( 10234 PWs) bands (ev): -71.5190 -71.5190 -71.5130 -71.5130 -45.4756 -45.4756 -45.4736 -45.4736 -41.3044 -41.3044 -41.2744 -41.2744 -40.1603 -40.1603 -40.1105 -40.1105 -40.0230 -40.0230 -40.0171 -40.0171 -17.5342 -17.5342 -17.5215 -17.5215 -17.3662 -17.3662 -17.3530 -17.3530 -17.3410 -17.3410 -17.3304 -17.3304 -4.0818 -4.0818 -3.5878 -3.5878 3.1648 3.1648 3.2240 3.2240 4.0943 4.0943 4.3150 4.3150 4.4222 4.4222 4.9627 4.9627 5.4793 5.4793 6.5620 6.5620 6.6439 6.6439 6.6929 6.6929 7.0467 7.0467 7.0938 7.0938 7.3863 7.3863 7.9323 7.9323 8.1207 8.1207 8.7410 8.7410 10.2019 10.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.0000 ( 10187 PWs) bands (ev): -71.5155 -71.5155 -71.5121 -71.5121 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0219 -40.0219 -40.0177 -40.0177 -17.5332 -17.5332 -17.5243 -17.5243 -17.3658 -17.3658 -17.3565 -17.3565 -17.3391 -17.3391 -17.3313 -17.3313 -3.9481 -3.9481 -3.4384 -3.4384 3.0613 3.0613 3.4720 3.4720 3.5465 3.5465 4.1959 4.1959 4.4487 4.4487 4.7811 4.7811 5.6669 5.6669 6.2193 6.2193 6.5389 6.5389 6.6247 6.6247 6.8746 6.8746 6.9178 6.9178 7.6684 7.6684 7.8216 7.8216 8.0488 8.0488 8.2887 8.2887 10.2611 10.2611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6113 0.6113 0.0619 0.0619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.1486 ( 10219 PWs) bands (ev): -71.5168 -71.5168 -71.5139 -71.5139 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0219 -40.0219 -40.0177 -40.0177 -17.5333 -17.5333 -17.5244 -17.5244 -17.3658 -17.3658 -17.3566 -17.3566 -17.3390 -17.3390 -17.3314 -17.3314 -3.9147 -3.9147 -3.4742 -3.4742 2.9883 2.9883 3.2625 3.2625 3.8311 3.8311 4.2043 4.2043 4.4139 4.4139 4.8362 4.8362 5.6585 5.6585 6.2316 6.2316 6.5408 6.5408 6.6264 6.6264 6.8680 6.8680 6.9082 6.9082 7.5873 7.5873 7.8683 7.8683 8.1304 8.1304 8.3783 8.3783 9.8575 9.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7194 0.7194 0.1180 0.1180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1486 ( 10219 PWs) bands (ev): -71.5168 -71.5168 -71.5139 -71.5139 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0219 -40.0219 -40.0177 -40.0177 -17.5333 -17.5333 -17.5244 -17.5244 -17.3658 -17.3658 -17.3566 -17.3566 -17.3390 -17.3390 -17.3314 -17.3314 -3.9147 -3.9147 -3.4742 -3.4742 2.9883 2.9883 3.2625 3.2625 3.8311 3.8311 4.2043 4.2043 4.4139 4.4139 4.8362 4.8362 5.6585 5.6585 6.2316 6.2316 6.5408 6.5408 6.6264 6.6264 6.8680 6.8680 6.9082 6.9082 7.5873 7.5873 7.8683 7.8683 8.1304 8.1304 8.3783 8.3783 9.8575 9.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7194 0.7194 0.1178 0.1178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1486 ( 10219 PWs) bands (ev): -71.5168 -71.5168 -71.5139 -71.5139 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0219 -40.0219 -40.0177 -40.0177 -17.5333 -17.5333 -17.5244 -17.5244 -17.3658 -17.3658 -17.3566 -17.3566 -17.3390 -17.3390 -17.3314 -17.3314 -3.9147 -3.9147 -3.4742 -3.4742 2.9883 2.9883 3.2625 3.2625 3.8311 3.8311 4.2043 4.2043 4.4139 4.4139 4.8362 4.8362 5.6585 5.6585 6.2316 6.2316 6.5408 6.5408 6.6264 6.6264 6.8680 6.8680 6.9082 6.9082 7.5872 7.5872 7.8683 7.8683 8.1304 8.1304 8.3783 8.3783 9.8575 9.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7194 0.7194 0.1179 0.1179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.2972 ( 10222 PWs) bands (ev): -71.5170 -71.5170 -71.5142 -71.5142 -45.4752 -45.4752 -45.4739 -45.4739 -41.2999 -41.2999 -41.2791 -41.2791 -40.1530 -40.1530 -40.1186 -40.1186 -40.0219 -40.0219 -40.0177 -40.0177 -17.5333 -17.5333 -17.5244 -17.5244 -17.3659 -17.3659 -17.3566 -17.3566 -17.3390 -17.3390 -17.3315 -17.3315 -3.8746 -3.8746 -3.5167 -3.5167 2.9696 2.9696 3.1127 3.1127 4.0739 4.0739 4.1612 4.1612 4.3634 4.3634 4.8881 4.8881 5.6542 5.6542 6.2605 6.2605 6.5314 6.5314 6.6332 6.6332 6.8656 6.8656 6.8995 6.8995 7.7128 7.7128 7.7676 7.7676 8.0210 8.0210 8.6657 8.6657 9.6429 9.6429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7534 0.7534 0.2018 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 10231 PWs) bands (ev): -71.5171 -71.5171 -71.5149 -71.5149 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1301 -40.1301 -40.0204 -40.0204 -40.0190 -40.0190 -17.5312 -17.5312 -17.5280 -17.5280 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6757 -3.6757 -3.4861 -3.4861 2.9046 2.9046 2.9708 2.9708 3.8736 3.8736 4.2519 4.2519 4.5337 4.5337 4.6424 4.6424 5.9200 5.9200 6.0383 6.0383 6.4509 6.4509 6.4868 6.4868 6.6660 6.6660 6.7342 6.7342 7.5290 7.5290 7.5467 7.5467 8.0921 8.0921 8.1961 8.1961 10.6742 10.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.1486 ( 10219 PWs) bands (ev): -71.5166 -71.5166 -71.5143 -71.5143 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1301 -40.1301 -40.0204 -40.0204 -40.0189 -40.0189 -17.5312 -17.5312 -17.5280 -17.5280 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6599 -3.6599 -3.4959 -3.4959 2.7858 2.7858 2.8489 2.8489 4.0594 4.0594 4.2984 4.2984 4.5342 4.5342 4.7005 4.7005 5.9198 5.9198 6.0685 6.0685 6.4287 6.4287 6.4686 6.4686 6.6659 6.6659 6.7331 6.7331 7.5795 7.5795 7.6809 7.6809 8.2256 8.2256 8.2539 8.2539 9.9517 9.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.1486 ( 10219 PWs) bands (ev): -71.5166 -71.5166 -71.5143 -71.5143 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1301 -40.1301 -40.0204 -40.0204 -40.0189 -40.0189 -17.5312 -17.5312 -17.5280 -17.5280 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6599 -3.6599 -3.4959 -3.4959 2.7858 2.7858 2.8489 2.8489 4.0594 4.0594 4.2984 4.2984 4.5342 4.5342 4.7005 4.7005 5.9198 5.9198 6.0685 6.0685 6.4287 6.4287 6.4686 6.4686 6.6659 6.6659 6.7332 6.7332 7.5795 7.5795 7.6809 7.6809 8.2256 8.2256 8.2539 8.2539 9.9517 9.9518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.1486 ( 10219 PWs) bands (ev): -71.5166 -71.5166 -71.5143 -71.5143 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1301 -40.1301 -40.0204 -40.0204 -40.0189 -40.0189 -17.5312 -17.5312 -17.5280 -17.5280 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6599 -3.6599 -3.4959 -3.4959 2.7858 2.7858 2.8489 2.8489 4.0594 4.0594 4.2984 4.2984 4.5342 4.5342 4.7005 4.7005 5.9198 5.9198 6.0685 6.0685 6.4287 6.4287 6.4686 6.4686 6.6659 6.6659 6.7332 6.7332 7.5795 7.5795 7.6809 7.6809 8.2256 8.2256 8.2539 8.2539 9.9517 9.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.2972 ( 10202 PWs) bands (ev): -71.5156 -71.5156 -71.5137 -71.5137 -45.4748 -45.4748 -45.4743 -45.4743 -41.2933 -41.2933 -41.2859 -41.2859 -40.1423 -40.1423 -40.1300 -40.1300 -40.0204 -40.0204 -40.0189 -40.0189 -17.5312 -17.5312 -17.5281 -17.5281 -17.3646 -17.3646 -17.3603 -17.3603 -17.3367 -17.3367 -17.3331 -17.3331 -3.6415 -3.6415 -3.5083 -3.5083 2.6930 2.6930 2.7445 2.7445 4.2164 4.2164 4.3386 4.3386 4.5207 4.5207 4.7616 4.7616 5.9214 5.9214 6.1031 6.1031 6.4033 6.4033 6.4500 6.4500 6.6711 6.6711 6.7344 6.7344 7.6710 7.6710 7.7662 7.7662 8.2904 8.2904 8.5363 8.5363 9.4481 9.4481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.0000 ( 10180 PWs) bands (ev): -71.5149 -71.5149 -71.5124 -71.5124 -45.4750 -45.4750 -45.4740 -45.4740 -41.2970 -41.2970 -41.2825 -41.2825 -40.1485 -40.1485 -40.1248 -40.1248 -40.0205 -40.0205 -40.0174 -40.0174 -17.5327 -17.5327 -17.5266 -17.5266 -17.3658 -17.3658 -17.3585 -17.3585 -17.3385 -17.3385 -17.3322 -17.3322 -3.7499 -3.7499 -3.3819 -3.3819 2.9923 2.9923 3.3107 3.3107 3.7123 3.7123 4.0970 4.0970 4.4472 4.4472 4.7619 4.7619 5.7121 5.7121 5.9371 5.9371 6.3071 6.3071 6.4087 6.4087 6.8149 6.8149 6.9602 6.9602 7.6828 7.6828 7.7007 7.7007 7.7693 7.7693 7.9294 7.9294 10.1870 10.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1486 ( 10202 PWs) bands (ev): -71.5161 -71.5161 -71.5132 -71.5132 -45.4750 -45.4750 -45.4740 -45.4740 -41.2970 -41.2970 -41.2826 -41.2826 -40.1485 -40.1485 -40.1249 -40.1249 -40.0205 -40.0205 -40.0175 -40.0175 -17.5327 -17.5327 -17.5266 -17.5266 -17.3658 -17.3658 -17.3585 -17.3585 -17.3385 -17.3385 -17.3323 -17.3323 -3.7243 -3.7243 -3.4066 -3.4066 2.9394 2.9394 3.3603 3.3603 3.5654 3.5654 4.2328 4.2328 4.3674 4.3674 4.8224 4.8224 5.7004 5.7004 5.9877 5.9877 6.3290 6.3290 6.4039 6.4039 6.8075 6.8075 6.9499 6.9499 7.5012 7.5012 7.6277 7.6277 7.9939 7.9939 8.0965 8.0965 9.9628 9.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1486 ( 10202 PWs) bands (ev): -71.5161 -71.5161 -71.5132 -71.5132 -45.4750 -45.4750 -45.4740 -45.4740 -41.2970 -41.2970 -41.2826 -41.2826 -40.1485 -40.1485 -40.1249 -40.1249 -40.0205 -40.0205 -40.0175 -40.0175 -17.5327 -17.5327 -17.5266 -17.5266 -17.3658 -17.3658 -17.3585 -17.3585 -17.3385 -17.3385 -17.3323 -17.3323 -3.7243 -3.7243 -3.4066 -3.4066 2.9394 2.9394 3.3603 3.3603 3.5654 3.5654 4.2328 4.2328 4.3674 4.3674 4.8224 4.8224 5.7004 5.7004 5.9877 5.9877 6.3290 6.3290 6.4039 6.4039 6.8075 6.8075 6.9499 6.9499 7.5012 7.5012 7.6276 7.6276 7.9939 7.9939 8.0965 8.0965 9.9628 9.9628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.2972 ( 10190 PWs) bands (ev): -71.5145 -71.5145 -71.5136 -71.5136 -45.4750 -45.4750 -45.4740 -45.4740 -41.2970 -41.2970 -41.2825 -41.2825 -40.1485 -40.1485 -40.1248 -40.1248 -40.0205 -40.0205 -40.0174 -40.0174 -17.5327 -17.5327 -17.5266 -17.5266 -17.3658 -17.3658 -17.3585 -17.3585 -17.3384 -17.3384 -17.3323 -17.3323 -3.6936 -3.6936 -3.4361 -3.4361 2.8884 2.8884 3.4114 3.4114 3.4843 3.4843 4.2642 4.2642 4.3163 4.3163 4.8834 4.8834 5.6965 5.6965 6.0559 6.0559 6.3504 6.3504 6.3899 6.3899 6.8077 6.8077 6.9554 6.9554 7.3749 7.3749 7.6579 7.6579 8.0297 8.0297 8.4613 8.4613 9.5243 9.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 10202 PWs) bands (ev): -71.5156 -71.5156 -71.5140 -71.5140 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1415 -40.1415 -40.1332 -40.1332 -40.0189 -40.0189 -40.0178 -40.0178 -17.5315 -17.5315 -17.5292 -17.5292 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.5245 -3.5245 -3.3880 -3.3880 2.8031 2.8031 2.8999 2.8999 4.1654 4.1654 4.3068 4.3068 4.4612 4.4612 4.6665 4.6665 5.7791 5.7791 5.7997 5.7997 6.1557 6.1557 6.2244 6.2244 6.7473 6.7473 6.9085 6.9085 7.3270 7.3270 7.3789 7.3789 7.8667 7.8667 7.9351 7.9351 10.0592 10.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1157 0.1157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.1486 ( 10211 PWs) bands (ev): -71.5163 -71.5163 -71.5141 -71.5141 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1415 -40.1415 -40.1332 -40.1332 -40.0189 -40.0189 -40.0178 -40.0178 -17.5315 -17.5315 -17.5293 -17.5293 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.5128 -3.5128 -3.3951 -3.3951 2.7815 2.7815 2.9045 2.9045 3.9732 3.9732 4.2752 4.2752 4.5323 4.5323 4.7518 4.7518 5.7741 5.7741 5.8383 5.8383 6.1788 6.1788 6.2273 6.2273 6.7478 6.7478 6.8987 6.8987 7.2848 7.2848 7.3462 7.3462 8.0171 8.0171 8.0656 8.0656 9.8969 9.8969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2119 0.2119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1486 ( 10211 PWs) bands (ev): -71.5163 -71.5163 -71.5141 -71.5141 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1415 -40.1415 -40.1332 -40.1332 -40.0189 -40.0189 -40.0178 -40.0178 -17.5315 -17.5315 -17.5293 -17.5293 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.5128 -3.5128 -3.3951 -3.3951 2.7815 2.7815 2.9045 2.9045 3.9732 3.9732 4.2752 4.2752 4.5323 4.5323 4.7518 4.7518 5.7741 5.7741 5.8383 5.8383 6.1788 6.1788 6.2273 6.2273 6.7478 6.7478 6.8987 6.8987 7.2848 7.2848 7.3462 7.3462 8.0171 8.0171 8.0656 8.0656 9.8969 9.8969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2115 0.2115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1486 ( 10211 PWs) bands (ev): -71.5163 -71.5163 -71.5141 -71.5141 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1415 -40.1415 -40.1332 -40.1332 -40.0189 -40.0189 -40.0178 -40.0178 -17.5315 -17.5315 -17.5293 -17.5293 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.5128 -3.5128 -3.3951 -3.3951 2.7815 2.7815 2.9045 2.9045 3.9732 3.9732 4.2752 4.2752 4.5323 4.5323 4.7518 4.7518 5.7741 5.7741 5.8383 5.8383 6.1788 6.1788 6.2273 6.2273 6.7478 6.7478 6.8987 6.8987 7.2848 7.2848 7.3462 7.3462 8.0171 8.0171 8.0656 8.0656 9.8968 9.8969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2115 0.2115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.2972 ( 10212 PWs) bands (ev): -71.5154 -71.5154 -71.5149 -71.5149 -45.4746 -45.4746 -45.4743 -45.4743 -41.2926 -41.2926 -41.2874 -41.2874 -40.1416 -40.1416 -40.1331 -40.1331 -40.0189 -40.0189 -40.0178 -40.0178 -17.5315 -17.5315 -17.5293 -17.5293 -17.3652 -17.3652 -17.3609 -17.3609 -17.3373 -17.3373 -17.3335 -17.3335 -3.4992 -3.4992 -3.4040 -3.4040 2.7586 2.7586 2.9072 2.9072 3.8882 3.8882 4.1876 4.1876 4.5759 4.5759 4.8066 4.8066 5.7807 5.7807 5.8802 5.8802 6.2059 6.2059 6.2320 6.2320 6.7466 6.7466 6.8982 6.8982 7.2218 7.2218 7.3434 7.3434 8.1031 8.1031 8.2545 8.2545 9.8626 9.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2172 0.2172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.0000 ( 10192 PWs) bands (ev): -71.5158 -71.5158 -71.5133 -71.5133 -45.4745 -45.4745 -45.4744 -45.4744 -41.2912 -41.2912 -41.2894 -41.2894 -40.1397 -40.1397 -40.1368 -40.1368 -40.0175 -40.0175 -40.0172 -40.0172 -17.5314 -17.5314 -17.5306 -17.5306 -17.3647 -17.3647 -17.3624 -17.3624 -17.3367 -17.3367 -17.3347 -17.3347 -3.3738 -3.3738 -3.3234 -3.3234 2.6595 2.6595 2.7009 2.7009 4.3786 4.3786 4.4529 4.4529 4.6120 4.6120 4.8020 4.8020 5.6797 5.6797 5.7221 5.7221 5.9085 5.9085 5.9665 5.9665 6.7615 6.7615 6.9588 6.9588 7.0005 7.0005 7.1353 7.1353 7.8757 7.8757 7.9048 7.9048 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0032 0.0032 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1486 ( 10181 PWs) bands (ev): -71.5143 -71.5143 -71.5137 -71.5137 -45.4745 -45.4745 -45.4744 -45.4744 -41.2912 -41.2912 -41.2894 -41.2894 -40.1398 -40.1398 -40.1367 -40.1367 -40.0175 -40.0175 -40.0171 -40.0171 -17.5313 -17.5313 -17.5306 -17.5306 -17.3647 -17.3647 -17.3624 -17.3624 -17.3367 -17.3367 -17.3347 -17.3347 -3.3686 -3.3686 -3.3252 -3.3252 2.6940 2.6940 2.7521 2.7521 4.1494 4.1494 4.3167 4.3167 4.6724 4.6724 4.7822 4.7822 5.7057 5.7057 5.7448 5.7448 5.9531 5.9531 6.0007 6.0007 6.7337 6.7337 6.9127 6.9127 7.0171 7.0171 7.0850 7.0850 7.9780 7.9780 7.9980 7.9980 9.9758 9.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0877 0.0877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1486 ( 10181 PWs) bands (ev): -71.5143 -71.5143 -71.5137 -71.5137 -45.4745 -45.4745 -45.4744 -45.4744 -41.2912 -41.2912 -41.2894 -41.2894 -40.1398 -40.1398 -40.1367 -40.1367 -40.0175 -40.0175 -40.0171 -40.0171 -17.5313 -17.5313 -17.5306 -17.5306 -17.3647 -17.3647 -17.3624 -17.3624 -17.3367 -17.3367 -17.3347 -17.3347 -3.3686 -3.3686 -3.3252 -3.3252 2.6940 2.6940 2.7521 2.7521 4.1494 4.1494 4.3167 4.3167 4.6724 4.6724 4.7822 4.7822 5.7057 5.7057 5.7449 5.7449 5.9531 5.9531 6.0007 6.0007 6.7337 6.7337 6.9127 6.9127 7.0171 7.0171 7.0850 7.0850 7.9780 7.9780 7.9980 7.9980 9.9757 9.9757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0877 0.0877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.2972 ( 10178 PWs) bands (ev): -71.5138 -71.5138 -71.5137 -71.5137 -45.4745 -45.4745 -45.4744 -45.4744 -41.2912 -41.2912 -41.2894 -41.2894 -40.1397 -40.1397 -40.1367 -40.1367 -40.0175 -40.0175 -40.0171 -40.0171 -17.5313 -17.5313 -17.5305 -17.5305 -17.3647 -17.3647 -17.3624 -17.3624 -17.3367 -17.3367 -17.3347 -17.3347 -3.3627 -3.3627 -3.3277 -3.3277 2.7316 2.7316 2.8105 2.8105 3.9903 3.9903 4.1819 4.1819 4.6499 4.6499 4.7742 4.7742 5.7290 5.7290 5.7660 5.7660 5.9946 5.9946 6.0303 6.0303 6.7037 6.7037 6.8720 6.8720 7.0231 7.0231 7.0646 7.0646 8.0399 8.0399 8.0834 8.0834 10.4793 10.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6559 0.6559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8808 ev ! total energy = -645.27347916 Ry Harris-Foulkes estimate = -645.27347916 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -509.17678550 Ry hartree contribution = 268.60286506 Ry xc contribution = -97.79563722 Ry ewald contribution = -306.90316008 Ry smearing contrib. (-TS) = -0.00076141 Ry convergence has been achieved in 11 iterations Writing output data file NaMnAs.save init_run : 4.28s CPU 4.39s WALL ( 1 calls) electrons : 146.70s CPU 152.72s WALL ( 1 calls) Called by init_run: wfcinit : 4.08s CPU 4.13s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 127.60s CPU 133.43s WALL ( 11 calls) sum_band : 18.62s CPU 18.78s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.32s CPU 0.34s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.59s WALL ( 1380 calls) cegterg : 121.44s CPU 126.66s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.31s WALL ( 660 calls) addusdens : 0.10s CPU 0.11s WALL ( 11 calls) Called by *egterg: h_psi : 87.70s CPU 88.64s WALL ( 2545 calls) s_psi : 2.63s CPU 2.64s WALL ( 2545 calls) g_psi : 0.18s CPU 0.25s WALL ( 1825 calls) cdiaghg : 18.80s CPU 19.07s WALL ( 2485 calls) cegterg:over : 5.50s CPU 5.61s WALL ( 1825 calls) cegterg:upda : 4.76s CPU 4.62s WALL ( 1825 calls) cegterg:last : 1.82s CPU 1.79s WALL ( 660 calls) cdiaghg:chol : 1.16s CPU 1.12s WALL ( 2485 calls) cdiaghg:inve : 0.73s CPU 0.68s WALL ( 2485 calls) cdiaghg:para : 1.18s CPU 1.20s WALL ( 4970 calls) Called by h_psi: h_psi:vloc : 78.81s CPU 79.70s WALL ( 2545 calls) h_psi:vnl : 8.48s CPU 8.49s WALL ( 2545 calls) add_vuspsi : 4.16s CPU 4.11s WALL ( 2545 calls) General routines calbec : 5.82s CPU 5.96s WALL ( 3205 calls) fft : 0.09s CPU 0.10s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 89.55s CPU 90.50s WALL ( 567672 calls) interpolate : 0.04s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 31.28s CPU 31.29s WALL ( 568120 calls) PWSCF : 2m38.24s CPU 2m47.04s WALL This run was terminated on: 13:17: 3 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=