Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:23:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 64 18 2050 2050 304 Max 65 65 19 2053 2053 308 Sum 2335 2335 649 73889 73889 10969 bravais-lattice index = 14 lattice parameter (alat) = 10.2556 a.u. unit-cell volume = 762.7315 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.255627 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Mn 15.00 54.93800 Mn( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 73889 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 526, 98) NL pseudopotentials 0.82 Mb ( 263, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2051) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.15 Mb ( 526, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.61 Mb ( 204, 2, 98) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 81.98978, renormalised to 82.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 20.1 secs total energy = -984.00590887 Ry Harris-Foulkes estimate = -986.90499644 Ry estimated scf accuracy < 3.54968632 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 4.1 total cpu time spent up to now is 37.6 secs total energy = -982.73424849 Ry Harris-Foulkes estimate = -993.00083928 Ry estimated scf accuracy < 37.52201690 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 4.1 total cpu time spent up to now is 53.1 secs total energy = -986.17398356 Ry Harris-Foulkes estimate = -986.27253648 Ry estimated scf accuracy < 0.26062456 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 6.1 total cpu time spent up to now is 69.7 secs total energy = -985.95103640 Ry Harris-Foulkes estimate = -986.63376025 Ry estimated scf accuracy < 11.77397570 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 4.8 total cpu time spent up to now is 85.7 secs total energy = -986.17493810 Ry Harris-Foulkes estimate = -986.35700472 Ry estimated scf accuracy < 0.92061367 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 5.0 total cpu time spent up to now is 100.5 secs total energy = -986.27533401 Ry Harris-Foulkes estimate = -986.28107774 Ry estimated scf accuracy < 0.02700297 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 3.4 total cpu time spent up to now is 111.9 secs total energy = -986.27777600 Ry Harris-Foulkes estimate = -986.27788961 Ry estimated scf accuracy < 0.00212426 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 6.8 total cpu time spent up to now is 127.6 secs total energy = -986.27810976 Ry Harris-Foulkes estimate = -986.27815249 Ry estimated scf accuracy < 0.00023736 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.89E-07, avg # of iterations = 3.9 total cpu time spent up to now is 139.0 secs total energy = -986.27812724 Ry Harris-Foulkes estimate = -986.27813020 Ry estimated scf accuracy < 0.00002134 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 4.7 total cpu time spent up to now is 153.0 secs total energy = -986.27813206 Ry Harris-Foulkes estimate = -986.27813216 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-10, avg # of iterations = 3.3 total cpu time spent up to now is 165.1 secs total energy = -986.27813214 Ry Harris-Foulkes estimate = -986.27813215 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 3.9 total cpu time spent up to now is 178.7 secs total energy = -986.27813215 Ry Harris-Foulkes estimate = -986.27813215 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 1.2 total cpu time spent up to now is 188.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -65.6998 -65.6998 -65.6728 -65.6728 -65.6728 -65.6728 -65.6728 -65.6728 -35.4691 -35.4691 -35.4443 -35.4443 -35.4443 -35.4443 -35.3558 -35.3558 -34.3343 -34.3343 -34.3010 -34.3010 -34.2398 -34.2398 -34.2397 -34.2397 -34.1412 -34.1412 -34.1411 -34.1411 -34.1225 -34.1225 -34.1225 -34.1225 -29.0584 -29.0584 -28.9483 -28.9483 -10.1737 -10.1737 -9.8967 -9.8967 -8.7692 -8.7692 -8.7692 -8.7692 -8.4459 -8.4459 -8.4459 -8.4459 6.8711 6.8711 9.9708 9.9708 10.4045 10.4045 10.4218 10.4218 10.4218 10.4218 11.3009 11.3009 11.3221 11.3221 11.3221 11.3221 11.4589 11.4589 11.4589 11.4589 12.7041 12.7041 12.7041 12.7041 13.0108 13.0108 13.0108 13.0108 13.0538 13.0538 13.1312 13.1312 13.1312 13.1312 13.1866 13.1866 13.1926 13.1926 13.1926 13.1926 13.1985 13.1985 13.2735 13.2735 13.2735 13.2735 14.2349 14.2356 14.2585 14.2587 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 0.0002 0.0002 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 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 0.2041 ( 9246 PWs) bands (ev): -65.7064 -65.7064 -65.6707 -65.6707 -65.6692 -65.6692 -65.6692 -65.6692 -35.4657 -35.4657 -35.4440 -35.4440 -35.4413 -35.4413 -35.3603 -35.3603 -34.3305 -34.3305 -34.2977 -34.2977 -34.2411 -34.2411 -34.2343 -34.2343 -34.1489 -34.1489 -34.1429 -34.1429 -34.1266 -34.1266 -34.1229 -34.1229 -29.0528 -29.0528 -28.9538 -28.9538 -10.1631 -10.1631 -9.9163 -9.9163 -8.7786 -8.7786 -8.7436 -8.7436 -8.4652 -8.4652 -8.4359 -8.4359 7.1324 7.1324 10.0455 10.0455 10.4327 10.4327 10.4465 10.4465 10.4671 10.4671 11.1453 11.1453 11.3591 11.3591 11.3668 11.3668 11.5090 11.5090 11.5104 11.5104 12.5040 12.5040 12.5070 12.5070 12.5960 12.5960 12.7213 12.7213 12.7276 12.7276 13.0175 13.0175 13.0891 13.0891 13.1212 13.1212 13.1770 13.1770 13.2717 13.2717 13.3105 13.3105 13.5773 13.5773 13.5838 13.5838 13.6616 13.6616 14.2514 14.2514 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 9222 PWs) bands (ev): -65.6994 -65.6994 -65.6738 -65.6738 -65.6686 -65.6686 -65.6686 -65.6686 -35.4604 -35.4604 -35.4435 -35.4435 -35.4317 -35.4317 -35.3712 -35.3712 -34.3252 -34.3252 -34.2844 -34.2844 -34.2469 -34.2469 -34.2212 -34.2212 -34.1660 -34.1660 -34.1504 -34.1504 -34.1328 -34.1328 -34.1236 -34.1236 -29.0392 -29.0392 -28.9671 -28.9671 -10.1365 -10.1365 -9.9606 -9.9606 -8.7959 -8.7959 -8.6827 -8.6827 -8.5133 -8.5133 -8.4175 -8.4175 7.8525 7.8525 9.8687 9.8687 10.5001 10.5001 10.5171 10.5171 10.6619 10.6619 10.7897 10.7897 11.4810 11.4810 11.4841 11.4841 11.6486 11.6486 11.6515 11.6515 11.9441 11.9441 12.1355 12.1355 12.1610 12.1610 12.2266 12.2266 12.3680 12.3680 12.3929 12.3929 13.1006 13.1006 13.1150 13.1150 13.1674 13.1674 13.3049 13.3049 13.3433 13.3433 13.8826 13.8826 14.1391 14.1391 14.1609 14.1609 14.2647 14.2647 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9204 PWs) bands (ev): -65.6934 -65.6934 -65.6765 -65.6765 -65.6681 -65.6681 -65.6681 -65.6681 -35.4583 -35.4583 -35.4433 -35.4433 -35.4239 -35.4239 -35.3790 -35.3790 -34.3237 -34.3237 -34.2672 -34.2672 -34.2580 -34.2580 -34.2124 -34.2124 -34.1756 -34.1756 -34.1580 -34.1580 -34.1344 -34.1344 -34.1238 -34.1238 -29.0301 -29.0301 -28.9761 -28.9761 -10.1177 -10.1177 -9.9881 -9.9881 -8.8039 -8.8039 -8.6356 -8.6356 -8.5539 -8.5539 -8.4090 -8.4090 8.6133 8.6133 9.2628 9.2628 10.5050 10.5050 10.5523 10.5523 10.5707 10.5707 11.0424 11.0424 11.5923 11.5923 11.6030 11.6030 11.7643 11.7643 11.7697 11.7697 11.8115 11.8115 11.8133 11.8133 11.8842 11.8842 11.8967 11.8967 12.1923 12.1923 12.2163 12.2163 13.0802 13.0802 13.0933 13.0933 13.1479 13.1479 13.3256 13.3256 13.3619 13.3619 14.2211 14.2211 14.2545 14.2545 14.2993 14.2993 14.3208 14.3208 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 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9246 PWs) bands (ev): -65.7064 -65.7064 -65.6707 -65.6707 -65.6692 -65.6692 -65.6692 -65.6692 -35.4657 -35.4657 -35.4440 -35.4440 -35.4413 -35.4413 -35.3603 -35.3603 -34.3305 -34.3305 -34.2977 -34.2977 -34.2411 -34.2411 -34.2343 -34.2343 -34.1489 -34.1489 -34.1429 -34.1429 -34.1266 -34.1266 -34.1229 -34.1229 -29.0528 -29.0528 -28.9538 -28.9538 -10.1631 -10.1631 -9.9163 -9.9163 -8.7786 -8.7786 -8.7436 -8.7436 -8.4651 -8.4651 -8.4359 -8.4359 7.1324 7.1324 10.0455 10.0455 10.4327 10.4327 10.4465 10.4465 10.4671 10.4671 11.1453 11.1453 11.3591 11.3591 11.3668 11.3668 11.5090 11.5090 11.5104 11.5104 12.5040 12.5040 12.5070 12.5070 12.5960 12.5960 12.7213 12.7213 12.7276 12.7276 13.0175 13.0175 13.0891 13.0891 13.1212 13.1212 13.1770 13.1770 13.2717 13.2717 13.3105 13.3105 13.5773 13.5773 13.5838 13.5838 13.6616 13.6616 14.2514 14.2514 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 9221 PWs) bands (ev): -65.7022 -65.7022 -65.6703 -65.6703 -65.6689 -65.6689 -65.6689 -65.6689 -35.4645 -35.4645 -35.4445 -35.4445 -35.4397 -35.4397 -35.3618 -35.3618 -34.3285 -34.3285 -34.2978 -34.2978 -34.2370 -34.2370 -34.2367 -34.2367 -34.1488 -34.1488 -34.1458 -34.1458 -34.1262 -34.1262 -34.1248 -34.1248 -29.0508 -29.0508 -28.9557 -28.9557 -10.1593 -10.1593 -9.9230 -9.9230 -8.7624 -8.7624 -8.7566 -8.7566 -8.4544 -8.4544 -8.4476 -8.4476 7.2186 7.2186 10.1029 10.1029 10.2389 10.2389 10.5619 10.5619 10.5688 10.5688 11.1564 11.1564 11.3846 11.3846 11.3952 11.3952 11.4989 11.4989 11.5415 11.5415 12.4291 12.4291 12.4472 12.4472 12.5129 12.5129 12.6640 12.6640 12.6930 12.6930 12.9695 12.9695 12.9791 12.9791 13.0999 13.0999 13.1477 13.1477 13.3980 13.3980 13.4187 13.4187 13.4424 13.4424 13.4742 13.4742 13.6138 13.6138 14.3755 14.3755 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 0.0036 0.0036 0.0018 0.0018 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 0.1925 0.3402 ( 9214 PWs) bands (ev): -65.6984 -65.6984 -65.6729 -65.6729 -65.6692 -65.6692 -65.6684 -65.6684 -35.4595 -35.4595 -35.4444 -35.4444 -35.4318 -35.4318 -35.3710 -35.3710 -34.3226 -34.3226 -34.2902 -34.2902 -34.2416 -34.2416 -34.2245 -34.2245 -34.1635 -34.1635 -34.1493 -34.1493 -34.1333 -34.1333 -34.1254 -34.1254 -29.0393 -29.0393 -28.9670 -28.9670 -10.1369 -10.1369 -9.9600 -9.9600 -8.7834 -8.7834 -8.7052 -8.7052 -8.4938 -8.4938 -8.4272 -8.4272 7.7807 7.7807 10.0531 10.0531 10.2346 10.2346 10.6967 10.6967 10.7541 10.7541 10.9245 10.9245 11.4654 11.4654 11.4908 11.4908 11.5654 11.5654 11.6779 11.6779 12.0423 12.0423 12.1354 12.1354 12.1678 12.1678 12.1916 12.1916 12.4197 12.4197 12.5157 12.5157 12.9224 12.9224 12.9539 12.9539 13.1420 13.1420 13.3007 13.3007 13.3756 13.3756 13.5925 13.5925 13.7201 13.7201 13.9270 13.9270 14.6513 14.6513 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 0.1033 0.1033 0.0112 0.0112 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 0.1925-0.6804 ( 9210 PWs) bands (ev): -65.6925 -65.6925 -65.6775 -65.6775 -65.6691 -65.6691 -65.6682 -65.6682 -35.4566 -35.4566 -35.4440 -35.4440 -35.4213 -35.4213 -35.3818 -35.3818 -34.3205 -34.3205 -34.2727 -34.2727 -34.2531 -34.2531 -34.2115 -34.2115 -34.1772 -34.1772 -34.1553 -34.1553 -34.1385 -34.1385 -34.1254 -34.1254 -29.0265 -29.0265 -28.9796 -28.9796 -10.1108 -10.1108 -9.9976 -9.9976 -8.8009 -8.8009 -8.6372 -8.6372 -8.5522 -8.5522 -8.4101 -8.4101 8.6100 8.6100 9.5333 9.5333 10.3855 10.3855 10.5769 10.5769 10.7070 10.7070 11.0499 11.0499 11.4660 11.4660 11.5608 11.5608 11.6186 11.6186 11.7855 11.7855 11.8153 11.8153 11.8447 11.8447 11.9504 11.9504 11.9719 11.9719 12.1999 12.1999 12.2388 12.2388 12.9225 12.9225 12.9705 12.9705 13.0708 13.0708 13.2169 13.2169 13.3148 13.3148 13.8296 13.8296 13.8493 13.8493 14.2394 14.2394 14.6550 14.6550 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 0.1022 0.1022 0.0033 0.0033 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 0.1925-0.4763 ( 9208 PWs) bands (ev): -65.6939 -65.6939 -65.6766 -65.6766 -65.6689 -65.6689 -65.6677 -65.6677 -35.4574 -35.4574 -35.4439 -35.4439 -35.4246 -35.4246 -35.3786 -35.3786 -34.3216 -34.3216 -34.2764 -34.2764 -34.2513 -34.2513 -34.2141 -34.2141 -34.1746 -34.1746 -34.1517 -34.1517 -34.1386 -34.1386 -34.1250 -34.1250 -29.0302 -29.0302 -28.9759 -28.9759 -10.1187 -10.1187 -9.9869 -9.9869 -8.8009 -8.8009 -8.6470 -8.6470 -8.5440 -8.5440 -8.4107 -8.4107 8.3327 8.3327 9.7842 9.7842 10.3753 10.3753 10.5401 10.5401 10.6648 10.6648 10.9491 10.9491 11.4633 11.4633 11.6484 11.6484 11.6833 11.6833 11.7264 11.7264 11.7754 11.7754 11.8565 11.8565 11.9564 11.9564 12.0522 12.0522 12.2874 12.2874 12.4227 12.4227 12.9613 12.9613 12.9951 12.9951 13.0322 13.0322 13.1728 13.1728 13.3800 13.3800 13.6921 13.6921 13.8171 13.8171 14.3864 14.3864 14.7105 14.7105 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 0.0066 0.0066 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 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 9243 PWs) bands (ev): -65.7002 -65.7002 -65.6748 -65.6748 -65.6704 -65.6704 -65.6695 -65.6695 -35.4617 -35.4617 -35.4440 -35.4440 -35.4356 -35.4356 -35.3670 -35.3670 -34.3258 -34.3258 -34.2919 -34.2919 -34.2430 -34.2430 -34.2270 -34.2270 -34.1596 -34.1596 -34.1451 -34.1451 -34.1322 -34.1322 -34.1241 -34.1241 -29.0442 -29.0442 -28.9622 -28.9622 -10.1467 -10.1467 -9.9445 -9.9445 -8.7874 -8.7874 -8.7101 -8.7101 -8.4911 -8.4911 -8.4256 -8.4256 7.5460 7.5460 10.1132 10.1132 10.3551 10.3551 10.4137 10.4137 10.6951 10.6951 10.9440 10.9440 11.4095 11.4095 11.4653 11.4653 11.5561 11.5561 11.6253 11.6253 12.1000 12.1000 12.2864 12.2864 12.3374 12.3374 12.4198 12.4198 12.5528 12.5528 12.5895 12.5895 13.0305 13.0305 13.0534 13.0534 13.1449 13.1449 13.3300 13.3300 13.3919 13.3919 13.4254 13.4254 13.6850 13.6850 14.0548 14.0548 14.4209 14.4209 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 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9222 PWs) bands (ev): -65.6994 -65.6994 -65.6738 -65.6738 -65.6686 -65.6686 -65.6686 -65.6686 -35.4604 -35.4604 -35.4435 -35.4435 -35.4317 -35.4317 -35.3712 -35.3712 -34.3252 -34.3252 -34.2844 -34.2844 -34.2469 -34.2469 -34.2212 -34.2212 -34.1660 -34.1660 -34.1504 -34.1504 -34.1328 -34.1328 -34.1236 -34.1236 -29.0392 -29.0392 -28.9671 -28.9671 -10.1365 -10.1365 -9.9606 -9.9606 -8.7959 -8.7959 -8.6827 -8.6827 -8.5133 -8.5133 -8.4175 -8.4175 7.8525 7.8525 9.8687 9.8687 10.5001 10.5001 10.5171 10.5171 10.6619 10.6619 10.7897 10.7897 11.4810 11.4810 11.4841 11.4841 11.6486 11.6486 11.6515 11.6515 11.9441 11.9441 12.1355 12.1355 12.1610 12.1610 12.2266 12.2266 12.3680 12.3680 12.3929 12.3929 13.1006 13.1006 13.1150 13.1150 13.1674 13.1674 13.3049 13.3049 13.3433 13.3433 13.8826 13.8826 14.1391 14.1391 14.1609 14.1609 14.2647 14.2647 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 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9214 PWs) bands (ev): -65.6984 -65.6984 -65.6729 -65.6729 -65.6692 -65.6692 -65.6684 -65.6684 -35.4595 -35.4595 -35.4444 -35.4444 -35.4318 -35.4318 -35.3710 -35.3710 -34.3226 -34.3226 -34.2902 -34.2902 -34.2416 -34.2416 -34.2245 -34.2245 -34.1635 -34.1635 -34.1493 -34.1493 -34.1333 -34.1333 -34.1254 -34.1254 -29.0393 -29.0393 -28.9670 -28.9670 -10.1369 -10.1369 -9.9600 -9.9600 -8.7834 -8.7834 -8.7052 -8.7052 -8.4938 -8.4938 -8.4272 -8.4272 7.7807 7.7807 10.0531 10.0531 10.2345 10.2345 10.6967 10.6967 10.7541 10.7541 10.9245 10.9245 11.4654 11.4654 11.4908 11.4908 11.5654 11.5654 11.6779 11.6779 12.0423 12.0423 12.1354 12.1354 12.1678 12.1678 12.1916 12.1916 12.4197 12.4197 12.5157 12.5157 12.9224 12.9224 12.9539 12.9539 13.1420 13.1420 13.3007 13.3007 13.3756 13.3756 13.5925 13.5925 13.7201 13.7201 13.9270 13.9270 14.6513 14.6513 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 0.1034 0.1034 0.0112 0.0112 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 0.3849 0.2722 ( 9244 PWs) bands (ev): -65.6967 -65.6967 -65.6774 -65.6774 -65.6705 -65.6705 -65.6705 -65.6705 -35.4558 -35.4558 -35.4458 -35.4458 -35.4247 -35.4247 -35.3783 -35.3783 -34.3141 -34.3141 -34.2940 -34.2940 -34.2290 -34.2290 -34.2288 -34.2288 -34.1657 -34.1657 -34.1600 -34.1600 -34.1320 -34.1320 -34.1301 -34.1301 -29.0303 -29.0303 -28.9758 -28.9758 -10.1188 -10.1188 -9.9863 -9.9863 -8.7477 -8.7477 -8.7375 -8.7375 -8.4650 -8.4650 -8.4530 -8.4530 8.1501 8.1501 9.8613 9.8613 10.4189 10.4189 10.9363 10.9363 10.9368 10.9368 10.9619 10.9619 11.3791 11.3791 11.6392 11.6392 11.6417 11.6417 11.7149 11.7149 11.8038 11.8038 11.8334 11.8334 12.1187 12.1187 12.1300 12.1300 12.1426 12.1426 12.2380 12.2380 12.6925 12.6925 12.7011 12.7011 13.1355 13.1355 13.3066 13.3066 13.3202 13.3202 13.4265 13.4265 13.5225 13.5225 13.8899 13.8899 14.9471 14.9472 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 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 = 0.0000 0.3849-0.7485 ( 9222 PWs) bands (ev): -65.6898 -65.6898 -65.6810 -65.6810 -65.6701 -65.6701 -65.6694 -65.6694 -35.4529 -35.4529 -35.4462 -35.4462 -35.4133 -35.4133 -35.3899 -35.3899 -34.3118 -34.3118 -34.2851 -34.2851 -34.2394 -34.2394 -34.2127 -34.2127 -34.1781 -34.1781 -34.1610 -34.1610 -34.1394 -34.1394 -34.1287 -34.1287 -29.0166 -29.0166 -28.9894 -28.9894 -10.0900 -10.0900 -10.0235 -10.0235 -8.7805 -8.7805 -8.6777 -8.6777 -8.5135 -8.5135 -8.4246 -8.4246 8.8227 8.8227 9.6565 9.6565 10.4217 10.4217 10.7001 10.7001 11.0810 11.0810 11.1547 11.1547 11.3100 11.3100 11.4377 11.4377 11.5227 11.5227 11.7093 11.7093 11.7791 11.7791 11.8696 11.8696 11.8896 11.8896 12.0294 12.0294 12.1240 12.1240 12.1698 12.1698 12.5733 12.5733 12.5945 12.5945 13.0603 13.0603 13.1038 13.1038 13.2544 13.2544 13.4686 13.4686 13.7310 13.7310 13.9463 13.9463 14.9563 14.9563 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 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 = 0.0000 0.3849-0.5443 ( 9196 PWs) bands (ev): -65.6880 -65.6880 -65.6806 -65.6806 -65.6688 -65.6688 -65.6672 -65.6672 -35.4539 -35.4539 -35.4450 -35.4450 -35.4133 -35.4133 -35.3900 -35.3900 -34.3162 -34.3162 -34.2705 -34.2705 -34.2543 -34.2543 -34.2067 -34.2067 -34.1816 -34.1816 -34.1529 -34.1529 -34.1467 -34.1467 -34.1269 -34.1269 -29.0165 -29.0165 -28.9895 -28.9895 -10.0906 -10.0906 -10.0232 -10.0232 -8.8005 -8.8005 -8.6108 -8.6108 -8.5763 -8.5763 -8.4083 -8.4083 8.9817 8.9817 9.7297 9.7297 10.1044 10.1044 10.6180 10.6180 10.8167 10.8167 11.0960 11.0960 11.4719 11.4719 11.5077 11.5077 11.5231 11.5231 11.6039 11.6039 11.7529 11.7529 11.7983 11.7983 11.9020 11.9020 12.0694 12.0694 12.3180 12.3180 12.5025 12.5025 12.6011 12.6011 12.7205 12.7205 12.8677 12.8677 12.9497 12.9497 13.3630 13.3630 13.5822 13.5822 13.7624 13.7624 14.1912 14.1912 14.8636 14.8636 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 1.0000 1.0000 1.0000 1.0000 0.8647 0.8647 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 9208 PWs) bands (ev): -65.6939 -65.6939 -65.6766 -65.6766 -65.6689 -65.6689 -65.6677 -65.6677 -35.4574 -35.4574 -35.4439 -35.4439 -35.4246 -35.4246 -35.3786 -35.3786 -34.3216 -34.3216 -34.2764 -34.2764 -34.2513 -34.2513 -34.2141 -34.2141 -34.1746 -34.1746 -34.1517 -34.1517 -34.1386 -34.1386 -34.1250 -34.1250 -29.0302 -29.0302 -28.9759 -28.9759 -10.1187 -10.1187 -9.9869 -9.9869 -8.8009 -8.8009 -8.6470 -8.6470 -8.5439 -8.5439 -8.4107 -8.4107 8.3327 8.3327 9.7842 9.7842 10.3753 10.3753 10.5401 10.5401 10.6648 10.6648 10.9491 10.9491 11.4633 11.4633 11.6484 11.6484 11.6833 11.6833 11.7264 11.7264 11.7754 11.7754 11.8565 11.8565 11.9564 11.9564 12.0522 12.0522 12.2874 12.2874 12.4227 12.4227 12.9613 12.9613 12.9951 12.9951 13.0322 13.0322 13.1728 13.1728 13.3800 13.3800 13.6921 13.6921 13.8171 13.8171 14.3864 14.3864 14.7105 14.7105 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 0.0066 0.0066 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9204 PWs) bands (ev): -65.6934 -65.6934 -65.6765 -65.6765 -65.6681 -65.6681 -65.6681 -65.6681 -35.4583 -35.4583 -35.4433 -35.4433 -35.4239 -35.4239 -35.3790 -35.3790 -34.3237 -34.3237 -34.2672 -34.2672 -34.2580 -34.2580 -34.2124 -34.2124 -34.1756 -34.1756 -34.1580 -34.1580 -34.1344 -34.1344 -34.1238 -34.1238 -29.0301 -29.0301 -28.9761 -28.9761 -10.1177 -10.1177 -9.9881 -9.9881 -8.8039 -8.8039 -8.6356 -8.6356 -8.5539 -8.5539 -8.4090 -8.4090 8.6133 8.6133 9.2627 9.2627 10.5050 10.5050 10.5523 10.5523 10.5707 10.5707 11.0424 11.0424 11.5923 11.5923 11.6030 11.6030 11.7643 11.7643 11.7697 11.7697 11.8115 11.8115 11.8133 11.8133 11.8842 11.8842 11.8967 11.8967 12.1923 12.1923 12.2163 12.2163 13.0802 13.0802 13.0933 13.0933 13.1479 13.1479 13.3256 13.3256 13.3619 13.3619 14.2211 14.2211 14.2545 14.2545 14.2993 14.2993 14.3208 14.3208 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 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9210 PWs) bands (ev): -65.6925 -65.6925 -65.6775 -65.6775 -65.6692 -65.6692 -65.6682 -65.6682 -35.4566 -35.4566 -35.4440 -35.4440 -35.4213 -35.4213 -35.3818 -35.3818 -34.3205 -34.3205 -34.2727 -34.2727 -34.2531 -34.2531 -34.2115 -34.2115 -34.1772 -34.1772 -34.1553 -34.1553 -34.1385 -34.1385 -34.1254 -34.1254 -29.0265 -29.0265 -28.9796 -28.9796 -10.1108 -10.1108 -9.9976 -9.9976 -8.8009 -8.8009 -8.6372 -8.6372 -8.5522 -8.5522 -8.4101 -8.4101 8.6100 8.6100 9.5333 9.5333 10.3855 10.3855 10.5769 10.5769 10.7070 10.7070 11.0499 11.0499 11.4660 11.4660 11.5608 11.5608 11.6186 11.6186 11.7855 11.7855 11.8153 11.8153 11.8447 11.8447 11.9504 11.9504 11.9719 11.9719 12.1999 12.1999 12.2388 12.2388 12.9225 12.9225 12.9705 12.9705 13.0708 13.0708 13.2169 13.2169 13.3148 13.3148 13.8296 13.8296 13.8493 13.8493 14.2394 14.2394 14.6550 14.6550 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 0.1022 0.1022 0.0033 0.0033 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 = 0.0000-0.5774 0.6124 ( 9222 PWs) bands (ev): -65.6898 -65.6898 -65.6810 -65.6810 -65.6701 -65.6701 -65.6694 -65.6694 -35.4529 -35.4529 -35.4462 -35.4462 -35.4133 -35.4133 -35.3899 -35.3899 -34.3118 -34.3118 -34.2851 -34.2851 -34.2394 -34.2394 -34.2127 -34.2127 -34.1781 -34.1781 -34.1610 -34.1610 -34.1394 -34.1394 -34.1287 -34.1287 -29.0166 -29.0166 -28.9894 -28.9894 -10.0900 -10.0900 -10.0235 -10.0235 -8.7805 -8.7805 -8.6777 -8.6777 -8.5135 -8.5135 -8.4246 -8.4246 8.8227 8.8227 9.6565 9.6565 10.4217 10.4217 10.7001 10.7001 11.0810 11.0810 11.1547 11.1547 11.3100 11.3100 11.4377 11.4377 11.5227 11.5227 11.7093 11.7093 11.7791 11.7791 11.8696 11.8696 11.8896 11.8896 12.0294 12.0294 12.1240 12.1240 12.1698 12.1698 12.5733 12.5733 12.5945 12.5945 13.0603 13.0603 13.1038 13.1038 13.2544 13.2544 13.4686 13.4686 13.7310 13.7310 13.9463 13.9463 14.9563 14.9563 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 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 = 0.0000-0.5774-0.4082 ( 9272 PWs) bands (ev): -65.6911 -65.6911 -65.6911 -65.6911 -65.6690 -65.6690 -65.6690 -65.6690 -35.4493 -35.4493 -35.4493 -35.4493 -35.4016 -35.4016 -35.4016 -35.4016 -34.2993 -34.2993 -34.2993 -34.2993 -34.2226 -34.2226 -34.2226 -34.2226 -34.1736 -34.1736 -34.1736 -34.1736 -34.1335 -34.1335 -34.1334 -34.1334 -29.0030 -29.0030 -29.0030 -29.0030 -10.0581 -10.0581 -10.0581 -10.0581 -8.7355 -8.7355 -8.7355 -8.7355 -8.4617 -8.4617 -8.4617 -8.4617 9.2521 9.2521 9.2521 9.2521 10.7052 10.7052 10.7052 10.7052 11.2361 11.2361 11.2361 11.2361 11.3608 11.3608 11.3608 11.3608 11.5368 11.5368 11.5368 11.5368 11.7931 11.7931 11.7931 11.7931 11.9392 11.9392 11.9392 11.9392 12.1642 12.1642 12.1642 12.1642 12.2605 12.2605 12.2605 12.2605 13.1756 13.1756 13.1756 13.1756 13.2210 13.2210 13.2210 13.2210 13.7503 13.7503 13.7503 13.7503 15.1996 15.1996 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 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 = 0.1667 0.2887-0.2041 ( 9214 PWs) bands (ev): -65.6984 -65.6984 -65.6729 -65.6729 -65.6692 -65.6692 -65.6684 -65.6684 -35.4595 -35.4595 -35.4444 -35.4444 -35.4318 -35.4318 -35.3710 -35.3710 -34.3226 -34.3226 -34.2902 -34.2902 -34.2416 -34.2416 -34.2245 -34.2245 -34.1635 -34.1635 -34.1493 -34.1493 -34.1333 -34.1333 -34.1254 -34.1254 -29.0393 -29.0393 -28.9670 -28.9670 -10.1369 -10.1369 -9.9600 -9.9600 -8.7834 -8.7834 -8.7052 -8.7052 -8.4938 -8.4938 -8.4272 -8.4272 7.7807 7.7807 10.0531 10.0531 10.2345 10.2345 10.6967 10.6967 10.7541 10.7541 10.9245 10.9245 11.4654 11.4654 11.4908 11.4908 11.5654 11.5654 11.6779 11.6779 12.0423 12.0423 12.1354 12.1354 12.1678 12.1678 12.1916 12.1916 12.4197 12.4197 12.5157 12.5157 12.9224 12.9224 12.9539 12.9539 13.1420 13.1420 13.3007 13.3007 13.3756 13.3756 13.5925 13.5925 13.7201 13.7201 13.9270 13.9270 14.6513 14.6513 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 0.1034 0.1034 0.0112 0.0112 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 = 0.1667 0.2887-0.0000 ( 9243 PWs) bands (ev): -65.7002 -65.7002 -65.6748 -65.6748 -65.6704 -65.6704 -65.6695 -65.6695 -35.4617 -35.4617 -35.4440 -35.4440 -35.4356 -35.4356 -35.3670 -35.3670 -34.3258 -34.3258 -34.2919 -34.2919 -34.2430 -34.2430 -34.2270 -34.2270 -34.1596 -34.1596 -34.1451 -34.1451 -34.1322 -34.1322 -34.1241 -34.1241 -29.0442 -29.0442 -28.9622 -28.9622 -10.1467 -10.1467 -9.9445 -9.9445 -8.7874 -8.7874 -8.7101 -8.7101 -8.4911 -8.4911 -8.4256 -8.4256 7.5460 7.5460 10.1132 10.1132 10.3551 10.3551 10.4137 10.4137 10.6951 10.6951 10.9440 10.9440 11.4095 11.4095 11.4653 11.4653 11.5561 11.5561 11.6253 11.6253 12.1000 12.1000 12.2865 12.2865 12.3374 12.3374 12.4198 12.4198 12.5528 12.5528 12.5895 12.5895 13.0305 13.0305 13.0534 13.0534 13.1449 13.1449 13.3300 13.3300 13.3919 13.3919 13.4254 13.4254 13.6850 13.6850 14.0548 14.0548 14.4209 14.4209 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 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9223 PWs) bands (ev): -65.6935 -65.6935 -65.6784 -65.6784 -65.6696 -65.6696 -65.6692 -65.6692 -35.4557 -35.4557 -35.4448 -35.4448 -35.4218 -35.4218 -35.3815 -35.3815 -34.3177 -34.3177 -34.2817 -34.2817 -34.2457 -34.2457 -34.2145 -34.2145 -34.1752 -34.1752 -34.1523 -34.1523 -34.1406 -34.1406 -34.1267 -34.1267 -29.0266 -29.0266 -28.9795 -28.9795 -10.1114 -10.1114 -9.9968 -9.9968 -8.7924 -8.7924 -8.6634 -8.6634 -8.5282 -8.5282 -8.4165 -8.4165 8.4073 8.4073 9.9358 9.9358 10.2186 10.2186 10.7434 10.7434 10.7853 10.7853 10.9998 10.9998 11.4415 11.4415 11.5525 11.5525 11.5992 11.5992 11.7374 11.7374 11.7721 11.7721 11.8413 11.8413 11.9518 11.9518 12.0914 12.0914 12.2428 12.2428 12.3760 12.3760 12.7005 12.7005 12.8712 12.8712 13.0245 13.0245 13.0990 13.0990 13.3211 13.3211 13.6567 13.6567 13.6718 13.6718 14.0631 14.0631 14.9287 14.9287 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 1.0000 1.0000 0.8316 0.8316 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 = 0.1667 0.2887-0.6124 ( 9192 PWs) bands (ev): -65.6870 -65.6870 -65.6793 -65.6793 -65.6694 -65.6694 -65.6678 -65.6678 -35.4539 -35.4539 -35.4450 -35.4450 -35.4133 -35.4133 -35.3900 -35.3900 -34.3162 -34.3162 -34.2704 -34.2704 -34.2545 -34.2545 -34.2067 -34.2067 -34.1816 -34.1816 -34.1530 -34.1530 -34.1465 -34.1465 -34.1270 -34.1270 -29.0165 -29.0165 -28.9895 -28.9895 -10.0906 -10.0906 -10.0232 -10.0232 -8.8005 -8.8005 -8.6111 -8.6111 -8.5761 -8.5761 -8.4083 -8.4083 9.0106 9.0106 9.6011 9.6011 10.2459 10.2459 10.5636 10.5636 10.8635 10.8635 11.1728 11.1728 11.3158 11.3158 11.5361 11.5361 11.5521 11.5521 11.6050 11.6050 11.6791 11.6791 11.9025 11.9025 11.9499 11.9499 12.0555 12.0555 12.2455 12.2455 12.3835 12.3835 12.5913 12.5913 12.8439 12.8439 12.8960 12.8960 12.9441 12.9441 13.3652 13.3652 13.6242 13.6242 13.8063 13.8063 14.0737 14.0737 14.9188 14.9188 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 1.0000 1.0000 0.9735 0.9735 0.4444 0.4444 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 9210 PWs) bands (ev): -65.6925 -65.6925 -65.6775 -65.6775 -65.6691 -65.6691 -65.6682 -65.6682 -35.4566 -35.4566 -35.4440 -35.4440 -35.4213 -35.4213 -35.3818 -35.3818 -34.3205 -34.3205 -34.2727 -34.2727 -34.2531 -34.2531 -34.2115 -34.2115 -34.1772 -34.1772 -34.1553 -34.1553 -34.1385 -34.1385 -34.1254 -34.1254 -29.0265 -29.0265 -28.9796 -28.9796 -10.1108 -10.1108 -9.9976 -9.9976 -8.8009 -8.8009 -8.6372 -8.6372 -8.5522 -8.5522 -8.4101 -8.4101 8.6100 8.6100 9.5333 9.5333 10.3855 10.3855 10.5769 10.5769 10.7070 10.7070 11.0499 11.0499 11.4660 11.4660 11.5608 11.5608 11.6186 11.6186 11.7855 11.7855 11.8153 11.8153 11.8447 11.8447 11.9504 11.9504 11.9719 11.9719 12.1999 12.1999 12.2388 12.2388 12.9225 12.9225 12.9705 12.9705 13.0708 13.0708 13.2169 13.2169 13.3148 13.3148 13.8296 13.8296 13.8493 13.8493 14.2394 14.2394 14.6550 14.6550 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 0.1022 0.1022 0.0033 0.0033 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 = 0.1667-0.6736 0.3402 ( 9208 PWs) bands (ev): -65.6939 -65.6939 -65.6766 -65.6766 -65.6689 -65.6689 -65.6677 -65.6677 -35.4574 -35.4574 -35.4439 -35.4439 -35.4246 -35.4246 -35.3786 -35.3786 -34.3216 -34.3216 -34.2764 -34.2764 -34.2513 -34.2513 -34.2141 -34.2141 -34.1746 -34.1746 -34.1517 -34.1517 -34.1386 -34.1386 -34.1250 -34.1250 -29.0302 -29.0302 -28.9759 -28.9759 -10.1187 -10.1187 -9.9869 -9.9869 -8.8009 -8.8009 -8.6470 -8.6470 -8.5439 -8.5439 -8.4107 -8.4107 8.3327 8.3327 9.7842 9.7842 10.3753 10.3753 10.5401 10.5401 10.6648 10.6648 10.9491 10.9491 11.4633 11.4633 11.6484 11.6484 11.6833 11.6833 11.7264 11.7264 11.7754 11.7754 11.8565 11.8565 11.9564 11.9564 12.0522 12.0522 12.2874 12.2874 12.4227 12.4227 12.9613 12.9613 12.9951 12.9951 13.0322 13.0322 13.1728 13.1728 13.3800 13.3800 13.6921 13.6921 13.8171 13.8171 14.3864 14.3864 14.7104 14.7104 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 0.0066 0.0066 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 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 9223 PWs) bands (ev): -65.6935 -65.6935 -65.6784 -65.6784 -65.6696 -65.6696 -65.6692 -65.6692 -35.4557 -35.4557 -35.4448 -35.4448 -35.4218 -35.4218 -35.3815 -35.3815 -34.3177 -34.3177 -34.2817 -34.2817 -34.2457 -34.2457 -34.2145 -34.2145 -34.1752 -34.1752 -34.1523 -34.1523 -34.1406 -34.1406 -34.1267 -34.1267 -29.0266 -29.0266 -28.9795 -28.9795 -10.1114 -10.1114 -9.9968 -9.9968 -8.7924 -8.7924 -8.6634 -8.6634 -8.5282 -8.5282 -8.4165 -8.4165 8.4073 8.4073 9.9358 9.9358 10.2186 10.2186 10.7434 10.7434 10.7853 10.7853 10.9998 10.9998 11.4415 11.4415 11.5525 11.5525 11.5992 11.5992 11.7374 11.7374 11.7721 11.7721 11.8413 11.8413 11.9518 11.9518 12.0914 12.0914 12.2428 12.2428 12.3760 12.3760 12.7005 12.7005 12.8712 12.8712 13.0245 13.0245 13.0990 13.0990 13.3211 13.3211 13.6567 13.6567 13.6718 13.6718 14.0631 14.0631 14.9287 14.9287 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 1.0000 1.0000 0.8316 0.8316 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 = 0.1667-0.6736-0.4763 ( 9222 PWs) bands (ev): -65.6898 -65.6898 -65.6810 -65.6810 -65.6701 -65.6701 -65.6694 -65.6694 -35.4529 -35.4529 -35.4462 -35.4462 -35.4133 -35.4133 -35.3899 -35.3899 -34.3118 -34.3118 -34.2851 -34.2851 -34.2394 -34.2394 -34.2127 -34.2127 -34.1781 -34.1781 -34.1610 -34.1610 -34.1394 -34.1394 -34.1287 -34.1287 -29.0166 -29.0166 -28.9894 -28.9894 -10.0900 -10.0900 -10.0235 -10.0235 -8.7805 -8.7805 -8.6777 -8.6777 -8.5135 -8.5135 -8.4246 -8.4246 8.8227 8.8227 9.6565 9.6565 10.4217 10.4217 10.7001 10.7001 11.0810 11.0810 11.1547 11.1547 11.3100 11.3100 11.4377 11.4377 11.5227 11.5227 11.7093 11.7093 11.7791 11.7791 11.8696 11.8696 11.8896 11.8896 12.0294 12.0294 12.1240 12.1240 12.1698 12.1698 12.5733 12.5733 12.5945 12.5945 13.0603 13.0603 13.1038 13.1038 13.2544 13.2544 13.4686 13.4686 13.7310 13.7310 13.9463 13.9463 14.9563 14.9563 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 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 = 0.1667-0.6736-0.2722 ( 9198 PWs) bands (ev): -65.6848 -65.6848 -65.6848 -65.6848 -65.6676 -65.6676 -65.6676 -65.6676 -35.4517 -35.4517 -35.4464 -35.4464 -35.4035 -35.4035 -35.3998 -35.3998 -34.3118 -34.3118 -34.2786 -34.2786 -34.2455 -34.2455 -34.2068 -34.2068 -34.1822 -34.1822 -34.1593 -34.1593 -34.1443 -34.1443 -34.1285 -34.1285 -29.0030 -29.0030 -29.0029 -29.0029 -10.0675 -10.0675 -10.0489 -10.0489 -8.7907 -8.7907 -8.6463 -8.6463 -8.5416 -8.5416 -8.4153 -8.4153 9.3563 9.3563 9.3697 9.3697 10.4698 10.4698 10.4853 10.4853 11.1855 11.1855 11.1900 11.1900 11.3207 11.3207 11.3235 11.3235 11.4857 11.4857 11.4925 11.4925 11.7662 11.7662 11.7704 11.7704 12.0602 12.0602 12.0742 12.0742 12.2269 12.2269 12.2455 12.2455 12.5060 12.5060 12.5157 12.5157 12.9207 12.9207 12.9719 12.9719 13.3963 13.3963 13.4065 13.4065 13.8613 13.8613 13.8657 13.8657 15.1499 15.1505 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 1.0000 1.0000 1.0000 1.0000 0.1150 0.1150 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 9192 PWs) bands (ev): -65.6870 -65.6870 -65.6793 -65.6793 -65.6694 -65.6694 -65.6678 -65.6678 -35.4539 -35.4539 -35.4450 -35.4450 -35.4133 -35.4133 -35.3900 -35.3900 -34.3162 -34.3162 -34.2704 -34.2704 -34.2545 -34.2545 -34.2067 -34.2067 -34.1816 -34.1816 -34.1530 -34.1530 -34.1465 -34.1465 -34.1270 -34.1270 -29.0165 -29.0165 -28.9895 -28.9895 -10.0906 -10.0906 -10.0232 -10.0232 -8.8005 -8.8005 -8.6111 -8.6111 -8.5761 -8.5761 -8.4083 -8.4083 9.0106 9.0106 9.6011 9.6011 10.2459 10.2459 10.5636 10.5636 10.8635 10.8635 11.1728 11.1728 11.3158 11.3158 11.5361 11.5361 11.5521 11.5521 11.6050 11.6050 11.6791 11.6791 11.9025 11.9025 11.9499 11.9499 12.0555 12.0555 12.2455 12.2455 12.3835 12.3835 12.5913 12.5913 12.8439 12.8439 12.8960 12.8960 12.9440 12.9440 13.3652 13.3652 13.6242 13.6242 13.8063 13.8063 14.0737 14.0737 14.9188 14.9188 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 1.0000 1.0000 0.9735 0.9735 0.4444 0.4444 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 9196 PWs) bands (ev): -65.6880 -65.6880 -65.6806 -65.6806 -65.6688 -65.6688 -65.6672 -65.6672 -35.4539 -35.4539 -35.4450 -35.4450 -35.4133 -35.4133 -35.3900 -35.3900 -34.3162 -34.3162 -34.2705 -34.2705 -34.2543 -34.2543 -34.2067 -34.2067 -34.1816 -34.1816 -34.1529 -34.1529 -34.1467 -34.1467 -34.1269 -34.1269 -29.0165 -29.0165 -28.9895 -28.9895 -10.0906 -10.0906 -10.0232 -10.0232 -8.8005 -8.8005 -8.6108 -8.6108 -8.5763 -8.5763 -8.4083 -8.4083 8.9817 8.9817 9.7297 9.7297 10.1044 10.1044 10.6180 10.6180 10.8167 10.8167 11.0960 11.0960 11.4719 11.4719 11.5077 11.5077 11.5231 11.5231 11.6039 11.6039 11.7529 11.7529 11.7983 11.7983 11.9020 11.9020 12.0694 12.0694 12.3180 12.3180 12.5025 12.5025 12.6011 12.6011 12.7205 12.7205 12.8677 12.8677 12.9497 12.9497 13.3630 13.3630 13.5822 13.5822 13.7624 13.7624 14.1912 14.1912 14.8636 14.8636 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 1.0000 1.0000 1.0000 1.0000 0.8647 0.8647 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 9192 PWs) bands (ev): -65.6870 -65.6870 -65.6793 -65.6793 -65.6694 -65.6694 -65.6678 -65.6678 -35.4539 -35.4539 -35.4450 -35.4450 -35.4133 -35.4133 -35.3900 -35.3900 -34.3162 -34.3162 -34.2704 -34.2704 -34.2545 -34.2545 -34.2067 -34.2067 -34.1816 -34.1816 -34.1530 -34.1530 -34.1465 -34.1465 -34.1270 -34.1270 -29.0165 -29.0165 -28.9895 -28.9895 -10.0906 -10.0906 -10.0232 -10.0232 -8.8005 -8.8005 -8.6111 -8.6111 -8.5761 -8.5761 -8.4083 -8.4083 9.0106 9.0106 9.6011 9.6011 10.2459 10.2459 10.5636 10.5636 10.8635 10.8635 11.1728 11.1728 11.3158 11.3158 11.5361 11.5361 11.5521 11.5521 11.6050 11.6050 11.6791 11.6791 11.9025 11.9025 11.9499 11.9499 12.0555 12.0555 12.2455 12.2455 12.3835 12.3835 12.5913 12.5913 12.8439 12.8439 12.8960 12.8960 12.9440 12.9440 13.3652 13.3652 13.6242 13.6242 13.8063 13.8063 14.0737 14.0737 14.9188 14.9188 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 1.0000 1.0000 0.9735 0.9735 0.4444 0.4444 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8930 ev ! total energy = -986.27813215 Ry Harris-Foulkes estimate = -986.27813215 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -509.16441639 Ry hartree contribution = 283.49603809 Ry xc contribution = -125.99535953 Ry ewald contribution = -634.61381662 Ry smearing contrib. (-TS) = -0.00057771 Ry convergence has been achieved in 13 iterations Writing output data file YMn2.save init_run : 4.63s CPU 4.76s WALL ( 1 calls) electrons : 180.43s CPU 182.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.46s CPU 4.54s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 159.42s CPU 160.92s WALL ( 13 calls) sum_band : 19.91s CPU 20.07s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.01s CPU 1.04s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.47s WALL ( 864 calls) cegterg : 152.68s CPU 154.01s WALL ( 416 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.12s WALL ( 416 calls) addusdens : 0.33s CPU 0.35s WALL ( 13 calls) Called by *egterg: h_psi : 95.98s CPU 97.13s WALL ( 2192 calls) s_psi : 4.30s CPU 4.29s WALL ( 2192 calls) g_psi : 0.27s CPU 0.23s WALL ( 1744 calls) cdiaghg : 35.11s CPU 35.54s WALL ( 2160 calls) cegterg:over : 7.03s CPU 7.04s WALL ( 1744 calls) cegterg:upda : 6.47s CPU 6.39s WALL ( 1744 calls) cegterg:last : 1.87s CPU 1.92s WALL ( 416 calls) cdiaghg:chol : 2.00s CPU 2.12s WALL ( 2160 calls) cdiaghg:inve : 1.57s CPU 1.55s WALL ( 2160 calls) cdiaghg:para : 2.68s CPU 2.82s WALL ( 4320 calls) Called by h_psi: h_psi:vloc : 82.67s CPU 83.66s WALL ( 2192 calls) h_psi:vnl : 12.98s CPU 13.13s WALL ( 2192 calls) add_vuspsi : 7.03s CPU 7.14s WALL ( 2192 calls) General routines calbec : 8.01s CPU 8.07s WALL ( 2608 calls) fft : 0.08s CPU 0.08s WALL ( 262 calls) fftw : 92.76s CPU 93.80s WALL ( 534252 calls) Parallel routines fft_scatter : 29.54s CPU 30.60s WALL ( 534514 calls) PWSCF : 3m10.47s CPU 3m14.62s WALL This run was terminated on: 20:26:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=