Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:48:53 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 38 38 11 1506 1506 231 Max 39 39 13 1510 1510 237 Sum 1379 1379 399 54293 54293 8421 bravais-lattice index = 14 lattice parameter (alat) = 6.4629 a.u. unit-cell volume = 562.3271 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.462863 celldm(2)= 1.295322 celldm(3)= 1.608187 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 1.295322 0.000000 ) a(3) = ( 0.000000 0.000000 1.608187 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.772009 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621818 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6476608 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8040936 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6476608 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8040936 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6476608 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8040936 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6476608 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8040936 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1243636), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2487273), wk = 0.0083333 k( 4) = ( 0.0000000 0.1286682 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1286682 0.1243636), wk = 0.0166667 k( 6) = ( 0.0000000 0.1286682 0.2487273), wk = 0.0166667 k( 7) = ( 0.0000000 0.2573363 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2573363 0.1243636), wk = 0.0166667 k( 9) = ( 0.0000000 0.2573363 0.2487273), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3860045 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3860045 0.1243636), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3860045 0.2487273), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1243636), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2487273), wk = 0.0166667 k( 16) = ( 0.1250000 0.1286682 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1286682 0.1243636), wk = 0.0333333 k( 18) = ( 0.1250000 0.1286682 0.2487273), wk = 0.0333333 k( 19) = ( 0.1250000 0.2573363 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2573363 0.1243636), wk = 0.0333333 k( 21) = ( 0.1250000 0.2573363 0.2487273), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3860045 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3860045 0.1243636), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3860045 0.2487273), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1243636), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2487273), wk = 0.0166667 k( 28) = ( 0.2500000 0.1286682 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1286682 0.1243636), wk = 0.0333333 k( 30) = ( 0.2500000 0.1286682 0.2487273), wk = 0.0333333 k( 31) = ( 0.2500000 0.2573363 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2573363 0.1243636), wk = 0.0333333 k( 33) = ( 0.2500000 0.2573363 0.2487273), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3860045 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3860045 0.1243636), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3860045 0.2487273), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1243636), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2487273), wk = 0.0166667 k( 40) = ( 0.3750000 0.1286682 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1286682 0.1243636), wk = 0.0333333 k( 42) = ( 0.3750000 0.1286682 0.2487273), wk = 0.0333333 k( 43) = ( 0.3750000 0.2573363 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2573363 0.1243636), wk = 0.0333333 k( 45) = ( 0.3750000 0.2573363 0.2487273), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3860045 0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3860045 0.1243636), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3860045 0.2487273), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1243636), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2487273), wk = 0.0083333 k( 52) = ( -0.5000000 0.1286682 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1286682 0.1243636), wk = 0.0166667 k( 54) = ( -0.5000000 0.1286682 0.2487273), wk = 0.0166667 k( 55) = ( -0.5000000 0.2573363 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2573363 0.1243636), wk = 0.0166667 k( 57) = ( -0.5000000 0.2573363 0.2487273), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3860045 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3860045 0.1243636), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3860045 0.2487273), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 54293 G-vectors FFT dimensions: ( 40, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 410, 64) NL pseudopotentials 0.64 Mb ( 205, 204) Each V/rho on FFT grid 0.06 Mb ( 3840) Each G-vector array 0.01 Mb ( 1510) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 410, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.47 Mb ( 3840, 8) Initial potential from superposition of free atoms starting charge 53.99883, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -493.26862465 Ry Harris-Foulkes estimate = -493.81735643 Ry estimated scf accuracy < 0.76153737 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.8 secs total energy = -492.24298569 Ry Harris-Foulkes estimate = -494.79802985 Ry estimated scf accuracy < 11.88453889 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.5 total cpu time spent up to now is 43.2 secs total energy = -493.59793518 Ry Harris-Foulkes estimate = -493.66572172 Ry estimated scf accuracy < 0.34047564 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 1.4 total cpu time spent up to now is 51.0 secs total energy = -493.62233080 Ry Harris-Foulkes estimate = -493.62583853 Ry estimated scf accuracy < 0.01457928 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 4.8 total cpu time spent up to now is 64.1 secs total energy = -493.62893039 Ry Harris-Foulkes estimate = -493.62988605 Ry estimated scf accuracy < 0.00581802 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.1 total cpu time spent up to now is 71.7 secs total energy = -493.62904279 Ry Harris-Foulkes estimate = -493.62924030 Ry estimated scf accuracy < 0.00075087 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 4.4 total cpu time spent up to now is 82.7 secs total energy = -493.62922584 Ry Harris-Foulkes estimate = -493.62928337 Ry estimated scf accuracy < 0.00033445 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 1.2 total cpu time spent up to now is 90.3 secs total energy = -493.62924125 Ry Harris-Foulkes estimate = -493.62924616 Ry estimated scf accuracy < 0.00002477 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 4.2 total cpu time spent up to now is 101.3 secs total energy = -493.62924863 Ry Harris-Foulkes estimate = -493.62924927 Ry estimated scf accuracy < 0.00000504 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 108.9 secs total energy = -493.62924860 Ry Harris-Foulkes estimate = -493.62924880 Ry estimated scf accuracy < 0.00000127 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6769 PWs) bands (ev): -65.9516 -65.9516 -65.9420 -65.9420 -35.7590 -35.7590 -35.7556 -35.7556 -34.6216 -34.6216 -34.6196 -34.6196 -34.4673 -34.4673 -34.4625 -34.4625 -4.2593 -4.2593 -2.1602 -2.1602 -0.0193 -0.0193 0.7566 0.7566 4.8753 4.8753 6.5330 6.5330 6.7337 6.7337 7.5253 7.5253 8.1693 8.1693 8.3211 8.3211 8.6045 8.6045 8.8081 8.8081 9.1095 9.1095 10.7233 10.7233 11.1746 11.1746 11.6072 11.6072 11.7077 11.7077 12.0854 12.0854 12.1712 12.1712 12.3809 12.3809 13.5352 13.5352 14.5157 14.5157 15.8809 15.8809 16.1655 16.1655 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 0.2530 0.2530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1244 ( 6805 PWs) bands (ev): -65.9500 -65.9500 -65.9487 -65.9487 -35.7588 -35.7588 -35.7559 -35.7559 -34.6216 -34.6216 -34.6198 -34.6198 -34.4670 -34.4670 -34.4630 -34.4630 -4.1136 -4.1136 -2.4639 -2.4639 0.1442 0.1442 0.7329 0.7329 4.9333 4.9333 6.3979 6.3979 6.8078 6.8078 7.6979 7.6979 7.7229 7.7229 8.3257 8.3257 8.5607 8.5607 8.9281 8.9281 9.7233 9.7233 10.3052 10.3052 11.3627 11.3627 11.6867 11.6867 11.8777 11.8777 12.0086 12.0086 12.1545 12.1545 12.1897 12.1897 13.6057 13.6057 14.3409 14.3409 15.1625 15.1625 15.7052 15.7052 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 k = 0.0000 0.0000 0.2487 ( 6754 PWs) bands (ev): -65.9464 -65.9464 -65.9450 -65.9450 -35.7578 -35.7578 -35.7567 -35.7567 -34.6209 -34.6209 -34.6202 -34.6202 -34.4657 -34.4657 -34.4642 -34.4642 -3.6986 -3.6986 -3.0914 -3.0914 0.4300 0.4300 0.6374 0.6374 5.1670 5.1670 5.6901 5.6901 7.2067 7.2067 7.4415 7.4415 8.3699 8.3699 8.4661 8.4661 8.4761 8.4761 9.2505 9.2505 9.5960 9.5960 9.7282 9.7282 11.5789 11.5789 11.7442 11.7442 11.7729 11.7729 11.8200 11.8200 12.3944 12.3944 12.4297 12.4297 13.8312 13.8312 14.0424 14.0424 15.1713 15.1713 15.2232 15.2232 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 0.1117 0.1117 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1287-0.0000 ( 6786 PWs) bands (ev): -65.9500 -65.9500 -65.9459 -65.9459 -35.7588 -35.7588 -35.7559 -35.7559 -34.6216 -34.6216 -34.6198 -34.6198 -34.4671 -34.4671 -34.4629 -34.4629 -4.0925 -4.0925 -2.1332 -2.1332 -0.0621 -0.0621 0.2253 0.2253 5.5829 5.5829 5.7280 5.7280 6.1942 6.1942 8.0325 8.0325 8.2251 8.2251 8.5569 8.5569 8.8345 8.8345 9.0691 9.0691 9.3223 9.3223 10.9564 10.9564 11.3531 11.3531 11.6368 11.6368 11.7467 11.7467 12.0932 12.0932 12.1499 12.1499 12.1587 12.1587 13.9720 13.9720 14.5034 14.5034 14.7558 14.7558 15.5395 15.5395 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 k = 0.0000 0.1287 0.1244 ( 6787 PWs) bands (ev): -65.9505 -65.9505 -65.9454 -65.9454 -35.7585 -35.7585 -35.7562 -35.7562 -34.6214 -34.6214 -34.6200 -34.6200 -34.4667 -34.4667 -34.4633 -34.4633 -3.9499 -3.9499 -2.3900 -2.3900 -0.0531 -0.0531 0.2860 0.2860 5.3711 5.3711 5.8230 5.8230 6.5826 6.5826 8.0555 8.0555 8.1099 8.1099 8.4469 8.4469 8.5928 8.5928 9.2366 9.2366 9.5926 9.5926 10.6210 10.6210 11.5046 11.5046 11.6740 11.6740 11.8483 11.8483 11.9292 11.9292 12.0685 12.0685 12.3358 12.3358 13.8922 13.8922 14.4830 14.4830 14.9976 14.9976 15.3324 15.3324 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 0.9032 0.9032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1287 0.2487 ( 6789 PWs) bands (ev): -65.9482 -65.9482 -65.9482 -65.9482 -35.7578 -35.7578 -35.7569 -35.7569 -34.6210 -34.6210 -34.6204 -34.6204 -34.4657 -34.4657 -34.4644 -34.4644 -3.5458 -3.5458 -2.9642 -2.9642 0.0788 0.0788 0.2484 0.2484 5.3783 5.3783 5.6217 5.6217 7.3414 7.3414 7.8735 7.8735 8.1371 8.1371 8.2728 8.2728 8.6946 8.6946 9.3852 9.3852 9.6034 9.6034 10.0825 10.0825 11.4720 11.4720 11.6989 11.6989 11.7921 11.7921 11.8854 11.8854 12.2401 12.2401 12.4751 12.4751 14.0021 14.0021 14.4016 14.4016 15.1679 15.1679 15.2522 15.2522 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2573-0.0000 ( 6818 PWs) bands (ev): -65.9533 -65.9533 -65.9471 -65.9471 -35.7583 -35.7583 -35.7566 -35.7566 -34.6213 -34.6213 -34.6204 -34.6204 -34.4663 -34.4663 -34.4640 -34.4640 -3.6115 -3.6115 -2.2731 -2.2731 -0.4626 -0.4626 -0.2255 -0.2255 4.9581 4.9581 5.3063 5.3063 7.3425 7.3425 7.8472 7.8472 8.1475 8.1475 8.4763 8.4763 9.4222 9.4222 9.7544 9.7544 10.1413 10.1413 10.9443 10.9443 11.1674 11.1674 11.6325 11.6325 11.9819 11.9819 12.1148 12.1148 12.1399 12.1399 12.5246 12.5246 14.4351 14.4351 14.5318 14.5318 14.5760 14.5760 14.7393 14.7393 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 k = 0.0000 0.2573 0.1244 ( 6807 PWs) bands (ev): -65.9506 -65.9506 -65.9482 -65.9482 -35.7581 -35.7581 -35.7567 -35.7567 -34.6212 -34.6212 -34.6204 -34.6204 -34.4661 -34.4661 -34.4642 -34.4642 -3.4807 -3.4807 -2.3471 -2.3471 -0.6640 -0.6640 -0.2319 -0.2319 5.0254 5.0254 5.7831 5.7831 6.9762 6.9762 7.8535 7.8535 8.0878 8.0878 8.7063 8.7063 9.2556 9.2556 9.9050 9.9050 10.0573 10.0573 10.9534 10.9534 11.2635 11.2635 11.5943 11.5943 11.8914 11.8914 11.9208 11.9208 11.9932 11.9932 12.5945 12.5945 14.2237 14.2237 14.5810 14.5810 14.8656 14.8656 15.0410 15.0410 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 k = 0.0000 0.2573 0.2487 ( 6794 PWs) bands (ev): -65.9492 -65.9492 -65.9475 -65.9475 -35.7577 -35.7577 -35.7571 -35.7571 -34.6210 -34.6210 -34.6206 -34.6206 -34.4655 -34.4655 -34.4647 -34.4647 -3.1220 -3.1220 -2.6615 -2.6615 -0.7122 -0.7122 -0.4659 -0.4659 5.4705 5.4705 6.0752 6.0752 6.9945 6.9945 7.8899 7.8899 7.9759 7.9759 8.0424 8.0424 9.6054 9.6054 9.9411 9.9411 10.2776 10.2776 10.7197 10.7197 11.3792 11.3792 11.5283 11.5283 11.6869 11.6869 11.9091 11.9091 11.9671 11.9671 12.3521 12.3521 14.2018 14.2018 14.6932 14.6932 14.7777 14.7777 15.0396 15.0396 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 0.7372 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3860 0.0000 ( 6836 PWs) bands (ev): -65.9515 -65.9515 -65.9515 -65.9515 -35.7575 -35.7575 -35.7575 -35.7575 -34.6209 -34.6209 -34.6209 -34.6209 -34.4652 -34.4652 -34.4652 -34.4652 -2.9025 -2.9025 -2.9025 -2.9025 -0.4805 -0.4805 -0.4805 -0.4805 4.8568 4.8568 4.8568 4.8568 7.8859 7.8859 7.8859 7.8859 8.5795 8.5795 8.5795 8.5795 9.6183 9.6183 9.6183 9.6183 10.4399 10.4399 10.4399 10.4399 11.4159 11.4159 11.4159 11.4159 12.0905 12.0905 12.0905 12.0905 12.6171 12.6171 12.6171 12.6171 14.4632 14.4632 14.4632 14.4632 14.5435 14.5435 14.5435 14.5435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3860 0.1244 ( 6810 PWs) bands (ev): -65.9496 -65.9496 -65.9496 -65.9496 -35.7575 -35.7575 -35.7575 -35.7575 -34.6208 -34.6208 -34.6208 -34.6208 -34.4652 -34.4652 -34.4652 -34.4652 -2.8126 -2.8126 -2.8126 -2.8126 -0.6789 -0.6789 -0.6789 -0.6789 5.1769 5.1769 5.1769 5.1769 7.8637 7.8637 7.8637 7.8637 8.0866 8.0866 8.0866 8.0866 10.1339 10.1339 10.1339 10.1339 10.5805 10.5805 10.5805 10.5805 11.2281 11.2281 11.2281 11.2281 11.9690 11.9690 11.9690 11.9690 12.3890 12.3890 12.3890 12.3890 14.5677 14.5677 14.5677 14.5677 14.6213 14.6213 14.6213 14.6213 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 0.1576 0.1576 0.1576 0.1576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3860 0.2487 ( 6802 PWs) bands (ev): -65.9489 -65.9489 -65.9489 -65.9489 -35.7575 -35.7575 -35.7575 -35.7575 -34.6209 -34.6209 -34.6209 -34.6209 -34.4651 -34.4651 -34.4651 -34.4651 -2.6326 -2.6326 -2.6326 -2.6326 -1.0189 -1.0189 -1.0189 -1.0189 5.8560 5.8560 5.8560 5.8560 7.3455 7.3455 7.3455 7.3455 7.8294 7.8294 7.8294 7.8294 10.7743 10.7743 10.7743 10.7743 10.8748 10.8748 10.8748 10.8748 11.0472 11.0472 11.0472 11.0472 11.7062 11.7062 11.7062 11.7062 11.9626 11.9626 11.9626 11.9626 14.4085 14.4085 14.4085 14.4085 14.7079 14.7079 14.7079 14.7079 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 k = 0.1250-0.0000-0.0000 ( 6759 PWs) bands (ev): -65.9482 -65.9482 -65.9440 -65.9440 -35.7598 -35.7598 -35.7566 -35.7566 -34.6230 -34.6230 -34.6210 -34.6210 -34.4671 -34.4671 -34.4626 -34.4626 -4.1285 -4.1285 -2.1389 -2.1389 0.0350 0.0350 0.7514 0.7514 5.0287 5.0287 6.5634 6.5634 6.7802 6.7802 7.2384 7.2384 7.7496 7.7496 8.1560 8.1560 8.5567 8.5567 9.0408 9.0408 9.2230 9.2230 9.8217 9.8217 11.3006 11.3006 11.4822 11.4822 11.9047 11.9047 12.0789 12.0789 12.2786 12.2786 12.5092 12.5092 13.9205 13.9205 14.5566 14.5566 15.0823 15.0823 15.6243 15.6243 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1244 ( 6788 PWs) bands (ev): -65.9495 -65.9495 -65.9468 -65.9468 -35.7595 -35.7595 -35.7569 -35.7569 -34.6229 -34.6229 -34.6212 -34.6212 -34.4668 -34.4668 -34.4631 -34.4631 -3.9861 -3.9861 -2.4123 -2.4123 0.1641 0.1641 0.7214 0.7214 5.0818 5.0818 6.4576 6.4576 6.9187 6.9187 7.2426 7.2426 7.7086 7.7086 7.9025 7.9025 8.4496 8.4496 9.2879 9.2879 9.5556 9.5556 9.7088 9.7088 11.4827 11.4827 11.5016 11.5016 11.9511 11.9511 12.1137 12.1137 12.3017 12.3017 12.3457 12.3457 13.9599 13.9599 14.3801 14.3801 15.1077 15.1077 15.2904 15.2904 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 0.9913 0.9913 0.8183 0.8183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2487 ( 6797 PWs) bands (ev): -65.9491 -65.9491 -65.9483 -65.9483 -35.7587 -35.7587 -35.7577 -35.7577 -34.6224 -34.6224 -34.6217 -34.6217 -34.4658 -34.4658 -34.4642 -34.4642 -3.5826 -3.5826 -2.9992 -2.9992 0.4111 0.4111 0.6141 0.6141 5.2985 5.2985 5.7863 5.7863 7.1822 7.1822 7.3980 7.3980 7.9351 7.9351 8.2358 8.2358 8.2377 8.2377 9.0982 9.0982 9.4643 9.4643 9.8098 9.8098 11.5376 11.5376 11.6077 11.6077 11.9402 11.9402 12.0656 12.0656 12.4528 12.4528 12.5027 12.5027 14.1074 14.1074 14.1617 14.1617 14.9188 14.9188 15.0075 15.0075 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287-0.0000 ( 6777 PWs) bands (ev): -65.9491 -65.9491 -65.9453 -65.9453 -35.7596 -35.7596 -35.7568 -35.7568 -34.6229 -34.6229 -34.6212 -34.6212 -34.4669 -34.4669 -34.4630 -34.4630 -3.9671 -3.9671 -2.1173 -2.1173 -0.0115 -0.0115 0.2722 0.2722 5.6235 5.6235 5.7579 5.7579 6.3126 6.3126 7.6499 7.6499 8.1213 8.1213 8.3526 8.3526 8.7610 8.7610 9.0820 9.0820 9.2456 9.2456 10.1770 10.1770 11.4840 11.4840 11.5641 11.5641 11.6703 11.6703 12.1387 12.1387 12.3483 12.3483 12.4354 12.4354 14.1797 14.1797 14.5984 14.5984 14.9131 14.9131 14.9943 14.9943 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 0.7888 0.7888 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287 0.1244 ( 6779 PWs) bands (ev): -65.9489 -65.9489 -65.9458 -65.9458 -35.7593 -35.7593 -35.7571 -35.7571 -34.6228 -34.6228 -34.6214 -34.6214 -34.4666 -34.4666 -34.4634 -34.4634 -3.8279 -3.8279 -2.3466 -2.3466 -0.0146 -0.0146 0.3133 0.3133 5.4550 5.4550 5.8455 5.8455 6.6032 6.6032 7.7392 7.7392 8.0377 8.0377 8.1342 8.1342 8.6427 8.6427 9.2269 9.2269 9.4435 9.4435 10.0426 10.0426 11.5330 11.5330 11.6606 11.6606 11.8818 11.8818 11.9933 11.9933 12.2272 12.2272 12.4831 12.4831 14.1349 14.1349 14.5844 14.5844 14.7931 14.7931 14.9608 14.9608 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287 0.2487 ( 6787 PWs) bands (ev): -65.9488 -65.9488 -65.9471 -65.9471 -35.7587 -35.7587 -35.7578 -35.7578 -34.6224 -34.6224 -34.6218 -34.6218 -34.4657 -34.4657 -34.4643 -34.4643 -3.4359 -3.4359 -2.8796 -2.8796 0.0964 0.0964 0.2591 0.2591 5.4419 5.4419 5.6516 5.6516 7.2855 7.2855 7.7968 7.7968 7.8535 7.8535 8.0130 8.0130 8.7133 8.7133 9.1715 9.1715 9.5552 9.5552 9.8902 9.8902 11.3998 11.3998 11.5863 11.5863 11.9893 11.9893 12.0816 12.0816 12.2930 12.2930 12.5493 12.5493 14.1653 14.1653 14.5156 14.5156 14.6538 14.6538 14.8289 14.8289 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 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2573-0.0000 ( 6815 PWs) bands (ev): -65.9514 -65.9514 -65.9486 -65.9486 -35.7591 -35.7591 -35.7575 -35.7575 -34.6227 -34.6227 -34.6217 -34.6217 -34.4663 -34.4663 -34.4640 -34.4640 -3.5036 -3.5036 -2.2496 -2.2496 -0.3752 -0.3752 -0.1777 -0.1777 5.0515 5.0515 5.4297 5.4297 7.0782 7.0782 7.8126 7.8126 8.0093 8.0093 8.4603 8.4603 9.1280 9.1280 9.5097 9.5097 9.9198 9.9198 10.2929 10.2929 11.2014 11.2014 11.8367 11.8367 12.0131 12.0131 12.1171 12.1171 12.1363 12.1363 12.6450 12.6450 14.0130 14.0130 14.4580 14.4580 14.7446 14.7446 14.9086 14.9086 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 k = 0.1250 0.2573 0.1244 ( 6794 PWs) bands (ev): -65.9495 -65.9495 -65.9474 -65.9474 -35.7589 -35.7589 -35.7577 -35.7577 -34.6226 -34.6226 -34.6218 -34.6218 -34.4660 -34.4660 -34.4641 -34.4641 -3.3770 -3.3770 -2.3162 -2.3162 -0.5642 -0.5642 -0.1869 -0.1869 5.1163 5.1163 5.8327 5.8327 6.7649 6.7649 7.6762 7.6762 8.0770 8.0770 8.6509 8.6509 9.0766 9.0766 9.5517 9.5517 9.9402 9.9402 10.3614 10.3614 11.2367 11.2367 11.7230 11.7230 11.9107 11.9107 12.0655 12.0655 12.1128 12.1128 12.5980 12.5980 14.0161 14.0161 14.5642 14.5642 14.7256 14.7256 14.9651 14.9651 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 k = 0.1250 0.2573 0.2487 ( 6790 PWs) bands (ev): -65.9489 -65.9489 -65.9473 -65.9473 -35.7586 -35.7586 -35.7580 -35.7580 -34.6224 -34.6224 -34.6220 -34.6220 -34.4655 -34.4655 -34.4646 -34.4646 -3.0329 -3.0329 -2.6012 -2.6012 -0.6233 -0.6233 -0.4040 -0.4040 5.4862 5.4862 6.0592 6.0592 6.7114 6.7114 7.4110 7.4110 8.1358 8.1358 8.3209 8.3209 9.5544 9.5544 9.7337 9.7337 9.9396 9.9396 10.2477 10.2477 11.3083 11.3083 11.3524 11.3524 11.9875 11.9875 12.0176 12.0176 12.1133 12.1133 12.4130 12.4130 14.1987 14.1987 14.4561 14.4561 14.6172 14.6172 14.8568 14.8568 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 0.0311 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3860 0.0000 ( 6822 PWs) bands (ev): -65.9504 -65.9504 -65.9504 -65.9504 -35.7585 -35.7585 -35.7582 -35.7582 -34.6224 -34.6224 -34.6221 -34.6221 -34.4655 -34.4655 -34.4649 -34.4649 -2.8299 -2.8299 -2.8298 -2.8298 -0.4197 -0.4197 -0.4150 -0.4150 4.9853 4.9853 4.9870 4.9870 7.6297 7.6297 7.6298 7.6298 8.5123 8.5123 8.5172 8.5172 9.3271 9.3271 9.3403 9.3403 10.1554 10.1554 10.1634 10.1634 11.5671 11.5671 11.5765 11.5765 12.0432 12.0432 12.0552 12.0552 12.5370 12.5370 12.5530 12.5530 13.8633 13.8633 13.8698 13.8698 14.9634 14.9634 14.9820 14.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3860 0.1244 ( 6826 PWs) bands (ev): -65.9507 -65.9507 -65.9507 -65.9507 -35.7585 -35.7585 -35.7582 -35.7582 -34.6224 -34.6224 -34.6222 -34.6222 -34.4654 -34.4654 -34.4649 -34.4649 -2.7456 -2.7456 -2.7454 -2.7454 -0.5999 -0.5999 -0.5962 -0.5962 5.2577 5.2577 5.2582 5.2582 7.4708 7.4708 7.4709 7.4709 8.1968 8.1968 8.2036 8.2036 9.8752 9.8752 9.8874 9.8874 10.2018 10.2018 10.2101 10.2101 11.3088 11.3088 11.3149 11.3149 11.9971 11.9971 12.0039 12.0039 12.4207 12.4207 12.4375 12.4375 14.0492 14.0492 14.0568 14.0568 14.9006 14.9006 14.9172 14.9172 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 0.0178 0.0178 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3860 0.2487 ( 6786 PWs) bands (ev): -65.9478 -65.9478 -65.9478 -65.9478 -35.7584 -35.7584 -35.7583 -35.7583 -34.6223 -34.6223 -34.6222 -34.6222 -34.4652 -34.4652 -34.4650 -34.4650 -2.5799 -2.5799 -2.5797 -2.5797 -0.9080 -0.9080 -0.9066 -0.9066 5.8652 5.8652 5.8665 5.8665 6.8675 6.8675 6.8696 6.8696 8.1866 8.1866 8.1890 8.1890 10.1331 10.1331 10.1334 10.1334 10.6825 10.6825 10.6881 10.6881 10.9819 10.9819 10.9820 10.9820 11.9596 11.9596 11.9673 11.9673 12.1230 12.1230 12.1239 12.1239 14.3497 14.3497 14.3770 14.3770 14.5870 14.5870 14.6125 14.6125 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 k = 0.2500-0.0000-0.0000 ( 6766 PWs) bands (ev): -65.9482 -65.9482 -65.9448 -65.9448 -35.7615 -35.7615 -35.7591 -35.7591 -34.6262 -34.6262 -34.6247 -34.6247 -34.4665 -34.4665 -34.4630 -34.4630 -3.7595 -3.7595 -2.1324 -2.1324 0.1800 0.1800 0.7271 0.7271 5.3965 5.3965 6.3153 6.3153 6.7270 6.7270 6.8807 6.8807 7.3678 7.3678 8.0250 8.0250 8.2962 8.2962 8.7671 8.7671 8.8625 8.8625 9.9127 9.9127 11.1144 11.1144 11.4308 11.4308 11.7517 11.7517 11.8954 11.8954 12.6057 12.6057 12.6487 12.6487 14.3839 14.3839 14.5233 14.5233 14.6402 14.6402 15.1999 15.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1244 ( 6786 PWs) bands (ev): -65.9497 -65.9497 -65.9461 -65.9461 -35.7613 -35.7613 -35.7594 -35.7594 -34.6261 -34.6261 -34.6249 -34.6249 -34.4663 -34.4663 -34.4634 -34.4634 -3.6287 -3.6287 -2.3152 -2.3152 0.2153 0.2153 0.6769 0.6769 5.4849 5.4849 6.2887 6.2887 6.4434 6.4434 7.1963 7.1963 7.4745 7.4745 7.5992 7.5992 8.2455 8.2455 8.9583 8.9583 9.2967 9.2967 9.8277 9.8277 11.2081 11.2081 11.2768 11.2768 11.8775 11.8775 12.0764 12.0764 12.4900 12.4900 12.5965 12.5965 14.3600 14.3600 14.5034 14.5034 14.6333 14.6333 14.6552 14.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2487 ( 6803 PWs) bands (ev): -65.9494 -65.9494 -65.9487 -65.9487 -35.7608 -35.7608 -35.7600 -35.7600 -34.6259 -34.6259 -34.6251 -34.6251 -34.4656 -34.4656 -34.4642 -34.4642 -3.2652 -3.2652 -2.7660 -2.7660 0.3472 0.3472 0.5337 0.5337 5.6412 5.6412 5.9370 5.9370 6.4688 6.4688 6.9487 6.9487 7.7951 7.7951 8.0017 8.0017 8.1749 8.1749 8.8097 8.8097 9.7053 9.7053 9.7837 9.7837 11.2879 11.2879 11.3015 11.3015 11.7507 11.7507 12.0167 12.0167 12.5615 12.5615 12.6754 12.6754 14.1852 14.1852 14.2503 14.2503 14.5897 14.5897 14.8741 14.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287-0.0000 ( 6783 PWs) bands (ev): -65.9510 -65.9510 -65.9443 -65.9443 -35.7614 -35.7614 -35.7593 -35.7593 -34.6261 -34.6261 -34.6249 -34.6249 -34.4663 -34.4663 -34.4634 -34.4634 -3.6151 -3.6151 -2.1175 -2.1175 0.1214 0.1214 0.3769 0.3769 5.6923 5.6923 5.8005 5.8005 6.5016 6.5016 6.9811 6.9811 7.9831 7.9831 8.0548 8.0548 8.5665 8.5665 8.5988 8.5988 8.9366 8.9366 9.8131 9.8131 11.2644 11.2644 11.2961 11.2961 11.8514 11.8514 12.0351 12.0351 12.5675 12.5675 12.6729 12.6729 14.3262 14.3262 14.4563 14.4563 14.7792 14.7792 14.8867 14.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287 0.1244 ( 6794 PWs) bands (ev): -65.9499 -65.9499 -65.9469 -65.9469 -35.7612 -35.7612 -35.7595 -35.7595 -34.6261 -34.6261 -34.6250 -34.6250 -34.4661 -34.4661 -34.4636 -34.4636 -3.4881 -3.4881 -2.2683 -2.2683 0.0852 0.0852 0.3679 0.3679 5.6308 5.6308 5.7451 5.7451 6.5864 6.5864 7.1506 7.1506 7.7582 7.7582 7.9777 7.9777 8.5341 8.5341 8.8053 8.8053 9.1969 9.1969 9.8790 9.8790 11.1396 11.1396 11.4765 11.4765 11.8454 11.8454 12.0718 12.0718 12.4232 12.4232 12.6322 12.6322 14.1358 14.1358 14.5277 14.5277 14.6410 14.6410 14.8301 14.8301 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287 0.2487 ( 6791 PWs) bands (ev): -65.9486 -65.9486 -65.9475 -65.9475 -35.7607 -35.7607 -35.7601 -35.7601 -34.6259 -34.6259 -34.6251 -34.6251 -34.4655 -34.4655 -34.4643 -34.4643 -3.1379 -3.1379 -2.6686 -2.6686 0.1292 0.1292 0.2700 0.2700 5.4965 5.4965 5.6097 5.6097 6.8850 6.8850 7.2325 7.2325 7.6933 7.6933 7.9961 7.9961 8.5822 8.5822 8.7566 8.7566 9.6181 9.6181 10.0097 10.0097 11.1202 11.1202 11.3259 11.3259 11.8534 11.8534 12.0623 12.0623 12.4299 12.4299 12.6262 12.6262 14.0432 14.0432 14.2972 14.2972 14.6043 14.6043 14.9495 14.9495 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 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573-0.0000 ( 6805 PWs) bands (ev): -65.9510 -65.9510 -65.9472 -65.9472 -35.7611 -35.7611 -35.7598 -35.7598 -34.6260 -34.6260 -34.6252 -34.6252 -34.4659 -34.4659 -34.4640 -34.4640 -3.2076 -3.2076 -2.2116 -2.2116 -0.1601 -0.1601 -0.0565 -0.0565 5.2861 5.2861 5.7593 5.7593 6.6639 6.6639 7.2194 7.2194 7.7569 7.7569 8.3213 8.3213 8.8717 8.8717 9.0711 9.0711 9.3189 9.3189 9.3367 9.3367 11.3648 11.3648 11.5836 11.5836 11.9891 11.9891 12.1159 12.1159 12.3781 12.3781 12.6176 12.6176 13.9640 13.9640 14.1888 14.1888 14.6792 14.6792 14.9927 14.9927 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 0.2933 0.2933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573 0.1244 ( 6786 PWs) bands (ev): -65.9486 -65.9486 -65.9469 -65.9469 -35.7609 -35.7609 -35.7599 -35.7599 -34.6259 -34.6259 -34.6252 -34.6252 -34.4657 -34.4657 -34.4641 -34.4641 -3.0951 -3.0951 -2.2551 -2.2551 -0.3084 -0.3084 -0.0770 -0.0770 5.2645 5.2645 5.9315 5.9315 6.4363 6.4363 7.1348 7.1348 7.9037 7.9037 8.3549 8.3549 8.7917 8.7917 9.1014 9.1014 9.4816 9.4816 9.7778 9.7778 11.2806 11.2806 11.5564 11.5564 11.8705 11.8705 12.1038 12.1038 12.3548 12.3548 12.5550 12.5550 13.8731 13.8731 14.4205 14.4205 14.7215 14.7215 15.0057 15.0057 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 0.6983 0.6983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573 0.2487 ( 6793 PWs) bands (ev): -65.9485 -65.9485 -65.9479 -65.9479 -35.7606 -35.7606 -35.7602 -35.7602 -34.6258 -34.6258 -34.6254 -34.6254 -34.4654 -34.4654 -34.4646 -34.4646 -2.7986 -2.7986 -2.4557 -2.4557 -0.3901 -0.3901 -0.2474 -0.2474 5.3904 5.3904 5.7990 5.7990 6.4066 6.4066 6.9016 6.9016 8.2221 8.2221 8.3759 8.3759 9.0121 9.0121 9.0857 9.0857 9.7955 9.7955 10.1540 10.1540 11.1216 11.1216 11.2336 11.2336 12.0222 12.0222 12.0715 12.0715 12.2837 12.2837 12.4232 12.4232 14.0434 14.0434 14.3938 14.3938 14.6274 14.6274 14.9760 14.9760 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 0.9977 0.9977 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3860 0.0000 ( 6792 PWs) bands (ev): -65.9482 -65.9482 -65.9482 -65.9482 -35.7607 -35.7607 -35.7602 -35.7602 -34.6258 -34.6258 -34.6254 -34.6254 -34.4655 -34.4655 -34.4644 -34.4644 -2.6455 -2.6455 -2.6455 -2.6455 -0.2623 -0.2623 -0.2538 -0.2538 5.3382 5.3382 5.3387 5.3387 7.1681 7.1681 7.1694 7.1694 8.0231 8.0231 8.0300 8.0300 8.7147 8.7147 8.7421 8.7421 9.7697 9.7697 9.7713 9.7713 11.6675 11.6675 11.6726 11.6726 11.9172 11.9172 11.9435 11.9435 12.4254 12.4254 12.4402 12.4402 13.8594 13.8594 13.8694 13.8694 14.9197 14.9197 14.9365 14.9365 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 0.0128 0.0128 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3860 0.1244 ( 6792 PWs) bands (ev): -65.9482 -65.9482 -65.9482 -65.9482 -35.7607 -35.7607 -35.7602 -35.7602 -34.6257 -34.6257 -34.6255 -34.6255 -34.4654 -34.4654 -34.4645 -34.4645 -2.5765 -2.5765 -2.5763 -2.5763 -0.3920 -0.3920 -0.3851 -0.3851 5.4300 5.4300 5.4308 5.4308 6.9652 6.9652 6.9658 6.9658 7.9185 7.9185 7.9311 7.9311 9.2519 9.2519 9.2738 9.2738 9.7519 9.7519 9.7554 9.7554 11.4882 11.4882 11.4898 11.4898 11.9812 11.9812 12.0041 12.0041 12.4001 12.4001 12.4077 12.4077 13.9852 13.9852 13.9890 13.9890 14.8609 14.8609 14.8744 14.8744 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 0.0761 0.0761 0.0451 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3860 0.2487 ( 6798 PWs) bands (ev): -65.9485 -65.9485 -65.9485 -65.9485 -35.7606 -35.7606 -35.7604 -35.7604 -34.6257 -34.6257 -34.6256 -34.6256 -34.4652 -34.4652 -34.4648 -34.4648 -2.4474 -2.4474 -2.4472 -2.4472 -0.6144 -0.6144 -0.6118 -0.6118 5.7466 5.7466 5.7495 5.7495 6.3042 6.3042 6.3076 6.3076 8.4383 8.4383 8.4431 8.4431 9.2750 9.2750 9.2810 9.2810 10.1198 10.1198 10.1216 10.1216 11.2152 11.2152 11.2155 11.2155 12.0795 12.0795 12.1082 12.1082 12.2326 12.2326 12.2512 12.2512 14.3869 14.3869 14.4078 14.4078 14.6560 14.6560 14.6717 14.6717 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 k = 0.3750-0.0000-0.0000 ( 6780 PWs) bands (ev): -65.9477 -65.9477 -65.9472 -65.9472 -35.7632 -35.7632 -35.7618 -35.7618 -34.6293 -34.6293 -34.6285 -34.6285 -34.4656 -34.4656 -34.4637 -34.4637 -3.2281 -3.2281 -2.2809 -2.2809 0.3684 0.3684 0.6631 0.6631 5.4372 5.4372 6.1794 6.1794 6.4625 6.4625 6.7866 6.7866 7.6204 7.6204 7.6827 7.6827 7.7134 7.7134 8.3491 8.3491 9.0808 9.0808 10.1457 10.1457 11.0958 11.0958 11.2085 11.2085 11.7661 11.7661 11.8628 11.8628 12.4305 12.4305 12.5148 12.5148 14.1843 14.1843 14.5783 14.5783 14.6528 14.6529 14.8343 14.8344 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 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1244 ( 6780 PWs) bands (ev): -65.9475 -65.9475 -65.9472 -65.9472 -35.7631 -35.7631 -35.7620 -35.7620 -34.6293 -34.6293 -34.6284 -34.6284 -34.4655 -34.4655 -34.4638 -34.4638 -3.1237 -3.1237 -2.3370 -2.3370 0.2997 0.2997 0.5799 0.5799 5.5333 5.5333 5.9269 5.9269 6.1316 6.1316 7.1890 7.1890 7.3917 7.3917 7.9182 7.9182 8.0875 8.0875 8.7051 8.7051 9.0255 9.0255 9.8760 9.8760 11.0653 11.0653 11.1070 11.1070 11.7906 11.7906 11.9654 11.9654 12.3228 12.3228 12.4819 12.4819 14.1313 14.1313 14.2043 14.2043 14.6748 14.6748 14.7769 14.7769 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 0.9603 0.9603 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2487 ( 6806 PWs) bands (ev): -65.9504 -65.9504 -65.9477 -65.9477 -35.7628 -35.7628 -35.7623 -35.7623 -34.6294 -34.6294 -34.6285 -34.6285 -34.4654 -34.4654 -34.4640 -34.4640 -2.8517 -2.8517 -2.5383 -2.5383 0.2586 0.2586 0.3908 0.3908 5.5357 5.5357 5.6051 5.6051 6.2974 6.2974 6.7965 6.7965 7.8453 7.8453 7.9745 7.9745 8.6019 8.6019 8.8642 8.8642 9.5724 9.5724 9.5894 9.5894 11.0017 11.0017 11.0151 11.0151 11.4948 11.4948 11.6769 11.6769 12.3831 12.3831 12.4720 12.4720 13.8447 13.8447 13.9290 13.9290 14.8933 14.8933 15.0592 15.0592 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 0.2233 0.2233 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287-0.0000 ( 6805 PWs) bands (ev): -65.9502 -65.9502 -65.9481 -65.9481 -35.7631 -35.7631 -35.7620 -35.7620 -34.6293 -34.6293 -34.6286 -34.6286 -34.4656 -34.4656 -34.4638 -34.4638 -3.1149 -3.1149 -2.2523 -2.2523 0.2855 0.2855 0.4485 0.4485 5.6053 5.6053 5.7860 5.7860 6.4210 6.4210 7.1588 7.1588 7.2555 7.2555 7.9118 7.9118 8.1381 8.1381 8.2456 8.2456 9.1434 9.1434 9.6349 9.6349 11.1815 11.1815 11.2063 11.2063 11.8926 11.8926 11.9352 11.9352 12.4008 12.4008 12.4849 12.4849 14.1251 14.1251 14.4825 14.4825 14.6587 14.6587 14.7331 14.7331 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 0.0726 0.0726 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287 0.1244 ( 6793 PWs) bands (ev): -65.9487 -65.9487 -65.9477 -65.9477 -35.7630 -35.7630 -35.7621 -35.7621 -34.6293 -34.6293 -34.6286 -34.6286 -34.4655 -34.4655 -34.4639 -34.4639 -3.0146 -3.0146 -2.2964 -2.2964 0.2119 0.2119 0.3871 0.3871 5.2766 5.2766 5.8729 5.8729 6.3469 6.3469 7.1670 7.1670 7.4744 7.4744 7.8755 7.8755 8.4299 8.4299 8.6729 8.6729 8.8782 8.8782 9.7269 9.7269 11.1594 11.1594 11.2425 11.2425 11.7758 11.7758 11.9808 11.9808 12.3455 12.3455 12.4704 12.4704 13.9478 13.9478 14.3959 14.3959 14.6887 14.6887 15.0355 15.0355 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 0.8210 0.8210 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287 0.2487 ( 6801 PWs) bands (ev): -65.9490 -65.9490 -65.9483 -65.9483 -35.7628 -35.7628 -35.7623 -35.7623 -34.6293 -34.6293 -34.6286 -34.6286 -34.4653 -34.4653 -34.4642 -34.4642 -2.7566 -2.7566 -2.4690 -2.4690 0.1492 0.1492 0.2418 0.2418 5.1602 5.1602 5.3753 5.3753 6.7903 6.7903 7.1004 7.1004 7.5359 7.5359 7.9057 7.9057 8.6222 8.6222 8.8917 8.8917 9.4384 9.4384 9.8136 9.8136 11.1069 11.1069 11.1662 11.1662 11.6076 11.6076 11.8077 11.8077 12.3482 12.3482 12.4314 12.4314 13.8659 13.8659 14.1276 14.1276 14.8545 14.8545 15.1914 15.1914 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 0.7893 0.7893 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573-0.0000 ( 6803 PWs) bands (ev): -65.9496 -65.9496 -65.9480 -65.9480 -35.7631 -35.7631 -35.7621 -35.7621 -34.6293 -34.6293 -34.6287 -34.6287 -34.4655 -34.4655 -34.4640 -34.4640 -2.8103 -2.8103 -2.2475 -2.2475 0.0527 0.0527 0.0773 0.0773 5.5589 5.5589 5.9993 5.9993 6.4435 6.4435 6.8281 6.8281 7.2483 7.2483 7.9295 7.9295 8.4820 8.4820 8.5741 8.5741 8.7510 8.7510 9.2353 9.2353 11.3462 11.3462 11.5133 11.5133 12.0002 12.0002 12.0528 12.0528 12.3542 12.3542 12.3970 12.3970 14.1290 14.1290 14.2486 14.2486 14.6914 14.6914 14.7277 14.7277 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 0.7073 0.7073 0.0943 0.0943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573 0.1244 ( 6797 PWs) bands (ev): -65.9484 -65.9484 -65.9483 -65.9483 -35.7630 -35.7630 -35.7622 -35.7622 -34.6293 -34.6293 -34.6287 -34.6287 -34.4654 -34.4654 -34.4641 -34.4641 -2.7249 -2.7249 -2.2521 -2.2521 -0.0289 -0.0289 0.0339 0.0339 5.2093 5.2093 5.8617 5.8617 6.3742 6.3742 6.8752 6.8752 7.2718 7.2718 8.2430 8.2430 8.5583 8.5583 8.7621 8.7621 9.1924 9.1924 9.2888 9.2888 11.3826 11.3826 11.5362 11.5362 11.8535 11.8535 12.0224 12.0224 12.3503 12.3503 12.4001 12.4001 13.9813 13.9813 14.4130 14.4130 14.6767 14.6767 14.8473 14.8473 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 0.7622 0.7622 0.0762 0.0762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573 0.2487 ( 6799 PWs) bands (ev): -65.9488 -65.9488 -65.9481 -65.9481 -35.7628 -35.7628 -35.7624 -35.7624 -34.6292 -34.6292 -34.6287 -34.6287 -34.4652 -34.4652 -34.4644 -34.4644 -2.5180 -2.5180 -2.3249 -2.3249 -0.1232 -0.1232 -0.0779 -0.0779 5.0667 5.0667 5.3326 5.3326 6.2952 6.2952 6.5847 6.5847 7.9682 7.9682 8.3788 8.3788 8.7495 8.7495 9.0123 9.0123 9.5063 9.5063 9.8415 9.8415 11.2886 11.2886 11.4127 11.4127 11.8602 11.8602 11.9853 11.9853 12.3100 12.3100 12.3357 12.3357 14.0932 14.0932 14.4538 14.4538 14.7125 14.7125 14.9809 14.9809 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 0.9842 0.9842 0.9035 0.9035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3860 0.0000 ( 6788 PWs) bands (ev): -65.9477 -65.9477 -65.9477 -65.9477 -35.7630 -35.7630 -35.7622 -35.7622 -34.6292 -34.6292 -34.6288 -34.6288 -34.4655 -34.4655 -34.4641 -34.4641 -2.4462 -2.4462 -2.4461 -2.4461 -0.0938 -0.0938 -0.0828 -0.0828 5.7723 5.7723 5.7797 5.7797 6.7108 6.7108 6.7223 6.7223 7.4891 7.4891 7.5195 7.5195 8.2919 8.2919 8.3305 8.3305 9.1176 9.1176 9.1196 9.1196 11.7339 11.7339 11.7860 11.7860 11.9617 11.9617 11.9738 11.9738 12.3220 12.3220 12.3486 12.3486 14.1999 14.1999 14.2091 14.2091 14.6883 14.6883 14.7076 14.7076 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 0.9627 0.9627 0.7845 0.7845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3860 0.1244 ( 6790 PWs) bands (ev): -65.9478 -65.9478 -65.9478 -65.9478 -35.7629 -35.7629 -35.7623 -35.7623 -34.6292 -34.6292 -34.6288 -34.6288 -34.4653 -34.4653 -34.4642 -34.4642 -2.3956 -2.3956 -2.3956 -2.3956 -0.1594 -0.1594 -0.1505 -0.1505 5.5448 5.5448 5.5488 5.5488 6.4487 6.4487 6.4512 6.4512 7.7338 7.7338 7.7548 7.7548 8.8222 8.8222 8.8545 8.8545 9.1855 9.1855 9.1907 9.1907 11.7711 11.7711 11.7824 11.7824 11.8816 11.8816 11.9111 11.9111 12.3058 12.3058 12.3284 12.3284 14.2598 14.2598 14.2615 14.2615 14.6332 14.6332 14.6479 14.6479 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 0.9883 0.9883 0.9412 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3860 0.2487 ( 6818 PWs) bands (ev): -65.9498 -65.9498 -65.9498 -65.9498 -35.7628 -35.7628 -35.7625 -35.7625 -34.6291 -34.6291 -34.6290 -34.6290 -34.4651 -34.4651 -34.4647 -34.4647 -2.3064 -2.3064 -2.3063 -2.3063 -0.2739 -0.2739 -0.2704 -0.2704 5.4301 5.4301 5.4329 5.4329 5.8781 5.8781 5.8810 5.8810 8.4717 8.4717 8.4769 8.4769 8.9129 8.9129 8.9204 8.9204 9.7088 9.7088 9.7147 9.7147 11.4270 11.4270 11.4288 11.4288 12.0801 12.0801 12.1175 12.1175 12.2423 12.2423 12.2681 12.2681 14.4676 14.4676 14.4725 14.4725 14.6531 14.6531 14.6699 14.6699 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6786 PWs) bands (ev): -65.9479 -65.9479 -65.9479 -65.9479 -35.7634 -35.7634 -35.7634 -35.7634 -34.6303 -34.6303 -34.6303 -34.6303 -34.4646 -34.4646 -34.4646 -34.4646 -2.6753 -2.6753 -2.6753 -2.6753 0.5423 0.5423 0.5423 0.5423 5.5764 5.5764 5.5764 5.5764 7.0411 7.0411 7.0411 7.0411 7.1492 7.1492 7.1492 7.1492 8.0872 8.0872 8.0872 8.0872 9.6008 9.6008 9.6008 9.6008 11.2240 11.2240 11.2240 11.2240 11.8772 11.8772 11.8772 11.8772 12.2491 12.2491 12.2491 12.2491 14.3617 14.3617 14.3617 14.3617 14.6526 14.6526 14.6526 14.6526 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1244 ( 6794 PWs) bands (ev): -65.9483 -65.9483 -65.9483 -65.9483 -35.7635 -35.7635 -35.7633 -35.7633 -34.6306 -34.6306 -34.6301 -34.6301 -34.4650 -34.4650 -34.4642 -34.4642 -2.6280 -2.6280 -2.6269 -2.6269 0.4347 0.4347 0.4353 0.4353 5.4583 5.4583 5.4628 5.4628 6.7230 6.7230 6.7417 6.7417 7.7036 7.7036 7.7282 7.7282 8.3877 8.3877 8.3912 8.3912 9.3795 9.3795 9.3828 9.3828 11.0736 11.0736 11.0869 11.0869 11.8045 11.8045 11.8177 11.8177 12.2586 12.2586 12.2679 12.2679 14.0990 14.0990 14.1120 14.1120 14.8189 14.8189 14.8323 14.8323 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 0.9996 0.9996 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2487 ( 6794 PWs) bands (ev): -65.9481 -65.9481 -65.9481 -65.9481 -35.7636 -35.7636 -35.7633 -35.7633 -34.6308 -34.6308 -34.6298 -34.6298 -34.4653 -34.4653 -34.4640 -34.4640 -2.5449 -2.5449 -2.5430 -2.5430 0.2576 0.2576 0.2587 0.2587 5.2987 5.2987 5.3085 5.3085 6.7211 6.7211 6.7327 6.7327 7.8873 7.8873 7.9059 7.9059 8.9526 8.9526 8.9619 8.9619 9.4071 9.4071 9.4170 9.4170 10.8562 10.8562 10.8708 10.8708 11.4263 11.4263 11.4479 11.4479 12.2697 12.2697 12.2823 12.2823 13.8210 13.8210 13.8459 13.8459 15.0499 15.0499 15.0619 15.0619 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 0.9992 0.9992 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1287 0.0000 ( 6812 PWs) bands (ev): -65.9497 -65.9497 -65.9497 -65.9497 -35.7637 -35.7637 -35.7633 -35.7633 -34.6305 -34.6305 -34.6303 -34.6303 -34.4650 -34.4650 -34.4643 -34.4643 -2.6063 -2.6063 -2.6062 -2.6062 0.4109 0.4109 0.4174 0.4174 5.6449 5.6449 5.6459 5.6459 6.6124 6.6124 6.6348 6.6348 7.5860 7.5860 7.6022 7.6022 8.0814 8.0814 8.0833 8.0833 9.4532 9.4532 9.4538 9.4538 11.1005 11.1005 11.1318 11.1318 11.9263 11.9263 11.9405 11.9405 12.2676 12.2676 12.2790 12.2790 14.2166 14.2166 14.2373 14.2373 14.6801 14.6801 14.7020 14.7020 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 0.9993 0.9993 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1287 0.1244 ( 6798 PWs) bands (ev): -65.9485 -65.9485 -65.9485 -65.9485 -35.7636 -35.7636 -35.7633 -35.7633 -34.6306 -34.6306 -34.6301 -34.6301 -34.4651 -34.4651 -34.4642 -34.4642 -2.5605 -2.5605 -2.5588 -2.5588 0.3165 0.3165 0.3395 0.3395 5.1016 5.1016 5.7487 5.7487 6.4150 6.4150 7.3024 7.3024 7.3257 7.3257 7.7693 7.7693 8.4162 8.4162 8.5531 8.5531 8.9455 8.9455 9.5856 9.5856 11.0950 11.0950 11.2479 11.2479 11.8257 11.8257 11.8710 11.8710 12.2687 12.2687 12.2915 12.2915 13.9353 13.9353 14.4074 14.4074 14.6518 14.6518 14.8885 14.8885 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 0.9992 0.9992 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1287 0.2487 ( 6804 PWs) bands (ev): -65.9487 -65.9487 -65.9487 -65.9487 -35.7636 -35.7636 -35.7633 -35.7633 -34.6308 -34.6308 -34.6300 -34.6300 -34.4653 -34.4653 -34.4641 -34.4641 -2.4796 -2.4796 -2.4775 -2.4775 0.1758 0.1758 0.1891 0.1891 4.9505 4.9505 5.1807 5.1807 7.0662 7.0662 7.1884 7.1884 7.2562 7.2562 7.8322 7.8322 8.6282 8.6282 9.1894 9.1894 9.3535 9.3535 9.4850 9.4850 11.1635 11.1635 11.2520 11.2520 11.4688 11.4688 11.5914 11.5914 12.2750 12.2750 12.2878 12.2878 13.8362 13.8362 14.0850 14.0850 15.0365 15.0365 15.1716 15.1716 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 0.9988 0.9988 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573 0.0000 ( 6790 PWs) bands (ev): -65.9479 -65.9479 -65.9479 -65.9479 -35.7638 -35.7638 -35.7631 -35.7631 -34.6306 -34.6306 -34.6302 -34.6302 -34.4653 -34.4653 -34.4641 -34.4641 -2.4495 -2.4495 -2.4493 -2.4493 0.1320 0.1320 0.1425 0.1425 5.8121 5.8121 5.8193 5.8193 6.6111 6.6111 6.6144 6.6144 7.2749 7.2749 7.2763 7.2763 8.4806 8.4806 8.4809 8.4809 8.8326 8.8326 8.8396 8.8396 11.3939 11.3939 11.4419 11.4419 12.0289 12.0289 12.0536 12.0536 12.3097 12.3097 12.3251 12.3251 14.2104 14.2104 14.2175 14.2175 14.6516 14.6516 14.6684 14.6684 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 0.9845 0.9845 0.9534 0.9534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573 0.1244 ( 6808 PWs) bands (ev): -65.9491 -65.9491 -65.9491 -65.9491 -35.7638 -35.7638 -35.7632 -35.7632 -34.6306 -34.6306 -34.6302 -34.6302 -34.4653 -34.4653 -34.4642 -34.4642 -2.4068 -2.4068 -2.4050 -2.4050 0.0766 0.0766 0.0974 0.0974 5.1593 5.1593 5.6605 5.6605 6.4812 6.4812 6.7848 6.7848 7.1656 7.1656 7.9231 7.9231 8.7040 8.7040 8.8336 8.8336 8.8419 8.8419 9.0754 9.0754 11.3651 11.3651 11.6437 11.6437 11.9096 11.9096 11.9397 11.9397 12.2976 12.2976 12.3182 12.3182 14.0124 14.0124 14.4054 14.4054 14.6589 14.6589 14.7408 14.7408 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 0.9936 0.9936 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573 0.2487 ( 6806 PWs) bands (ev): -65.9487 -65.9487 -65.9487 -65.9487 -35.7636 -35.7636 -35.7634 -35.7634 -34.6307 -34.6307 -34.6302 -34.6302 -34.4651 -34.4651 -34.4644 -34.4644 -2.3316 -2.3316 -2.3299 -2.3299 -0.0076 -0.0076 0.0046 0.0046 4.8947 4.8947 5.0997 5.0997 6.2583 6.2583 6.4264 6.4264 7.9831 7.9831 8.2656 8.2656 8.8071 8.8071 8.9243 8.9243 9.5108 9.5108 9.6128 9.6128 11.3934 11.3934 11.5339 11.5339 11.7627 11.7627 11.9340 11.9340 12.2902 12.2902 12.3023 12.3023 14.0957 14.0957 14.4744 14.4744 14.7354 14.7354 14.8651 14.8651 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 0.9963 0.9963 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3860 0.0000 ( 6768 PWs) bands (ev): -65.9461 -65.9461 -65.9461 -65.9461 -35.7639 -35.7639 -35.7631 -35.7631 -34.6306 -34.6306 -34.6301 -34.6301 -34.4654 -34.4654 -34.4640 -34.4640 -2.3584 -2.3584 -2.3581 -2.3581 -0.0205 -0.0205 -0.0087 -0.0087 6.0542 6.0542 6.0723 6.0723 6.3552 6.3552 6.3641 6.3641 7.6473 7.6473 7.6883 7.6883 7.8440 7.8440 7.8912 7.8912 8.8060 8.8060 8.8160 8.8160 11.6830 11.6830 11.7369 11.7369 12.0897 12.0897 12.1128 12.1128 12.3331 12.3331 12.3518 12.3518 14.4141 14.4141 14.4414 14.4414 14.4994 14.4994 14.5033 14.5033 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 0.9193 0.9193 0.7427 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3860 0.1244 ( 6780 PWs) bands (ev): -65.9471 -65.9471 -65.9471 -65.9471 -35.7638 -35.7638 -35.7632 -35.7632 -34.6306 -34.6306 -34.6302 -34.6302 -34.4653 -34.4653 -34.4641 -34.4641 -2.3168 -2.3168 -2.3166 -2.3166 -0.0542 -0.0542 -0.0446 -0.0446 5.6079 5.6079 5.6157 5.6157 6.1222 6.1222 6.1228 6.1228 7.9661 7.9661 7.9883 7.9883 8.4334 8.4334 8.4653 8.4653 8.9782 8.9782 8.9802 8.9802 11.7624 11.7624 11.8044 11.8044 11.9552 11.9552 11.9585 11.9585 12.3236 12.3236 12.3445 12.3445 14.3939 14.3939 14.4085 14.4085 14.4940 14.4940 14.4957 14.4957 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 0.9582 0.9582 0.8309 0.8309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3860 0.2487 ( 6808 PWs) bands (ev): -65.9489 -65.9489 -65.9489 -65.9489 -35.7637 -35.7637 -35.7634 -35.7634 -34.6305 -34.6305 -34.6304 -34.6304 -34.4650 -34.4650 -34.4646 -34.4646 -2.2452 -2.2452 -2.2452 -2.2452 -0.1139 -0.1139 -0.1102 -0.1102 5.2853 5.2853 5.2885 5.2885 5.6494 5.6494 5.6527 5.6527 8.5942 8.5942 8.6024 8.6024 8.7300 8.7300 8.7320 8.7320 9.5909 9.5909 9.6021 9.6021 11.4686 11.4686 11.4711 11.4711 12.0768 12.0768 12.1101 12.1101 12.2997 12.2997 12.3207 12.3207 14.3140 14.3140 14.3218 14.3218 14.7162 14.7162 14.7342 14.7342 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 0.9925 0.9925 0.9659 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3662 ev ! total energy = -493.62924875 Ry Harris-Foulkes estimate = -493.62924875 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -244.19841947 Ry hartree contribution = 148.50859235 Ry xc contribution = -66.25463876 Ry ewald contribution = -331.68431102 Ry smearing contrib. (-TS) = -0.00047185 Ry convergence has been achieved in 11 iterations Writing output data file MnS2.save init_run : 2.95s CPU 3.09s WALL ( 1 calls) electrons : 112.42s CPU 113.87s WALL ( 1 calls) Called by init_run: wfcinit : 2.80s CPU 2.85s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 97.30s CPU 98.57s WALL ( 11 calls) sum_band : 14.27s CPU 14.42s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.84s CPU 0.85s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.53s WALL ( 1380 calls) cegterg : 89.68s CPU 90.72s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.90s CPU 2.93s WALL ( 660 calls) addusdens : 0.23s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 56.66s CPU 57.48s WALL ( 2689 calls) s_psi : 4.32s CPU 4.31s WALL ( 2689 calls) g_psi : 0.16s CPU 0.16s WALL ( 1969 calls) cdiaghg : 19.47s CPU 19.80s WALL ( 2629 calls) cegterg:over : 3.66s CPU 3.69s WALL ( 1969 calls) cegterg:upda : 3.34s CPU 3.23s WALL ( 1969 calls) cegterg:last : 1.08s CPU 1.06s WALL ( 660 calls) cdiaghg:chol : 1.14s CPU 1.17s WALL ( 2629 calls) cdiaghg:inve : 0.76s CPU 0.72s WALL ( 2629 calls) cdiaghg:para : 1.26s CPU 1.24s WALL ( 5258 calls) Called by h_psi: h_psi:vloc : 45.12s CPU 46.02s WALL ( 2689 calls) h_psi:vnl : 11.25s CPU 11.21s WALL ( 2689 calls) add_vuspsi : 5.99s CPU 6.09s WALL ( 2689 calls) General routines calbec : 7.06s CPU 6.95s WALL ( 3349 calls) fft : 0.05s CPU 0.05s WALL ( 224 calls) fftw : 50.64s CPU 51.74s WALL ( 534744 calls) Parallel routines fft_scatter : 19.90s CPU 20.36s WALL ( 534968 calls) PWSCF : 2m 0.66s CPU 2m 6.12s WALL This run was terminated on: 20:50:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=