Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:20:46 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 41 41 12 1955 1955 299 Max 42 42 15 1960 1960 304 Sum 1505 1505 435 70519 70519 10851 bravais-lattice index = 14 lattice parameter (alat) = 5.3113 a.u. unit-cell volume = 499.8721 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 5.311264 celldm(2)= 1.629367 celldm(3)= 2.047605 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 1.629367 0.000000 ) a(3) = ( 0.000000 0.000000 2.047605 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.613735 -0.000000 ) b(3) = ( 0.000000 0.000000 0.488375 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8146837 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8146837 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8146837 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8146837 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1220938), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2441877), wk = 0.0062500 k( 4) = ( 0.0000000 0.1227470 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1227470 0.1220938), wk = 0.0250000 k( 6) = ( 0.0000000 0.1227470 -0.2441877), wk = 0.0125000 k( 7) = ( 0.0000000 0.2454940 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2454940 0.1220938), wk = 0.0250000 k( 9) = ( 0.0000000 0.2454940 -0.2441877), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1220938), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2441877), wk = 0.0125000 k( 13) = ( 0.1250000 0.1227470 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1227470 0.1220938), wk = 0.0500000 k( 15) = ( 0.1250000 0.1227470 -0.2441877), wk = 0.0250000 k( 16) = ( 0.1250000 0.2454940 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2454940 0.1220938), wk = 0.0500000 k( 18) = ( 0.1250000 0.2454940 -0.2441877), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1220938), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2441877), wk = 0.0125000 k( 22) = ( 0.2500000 0.1227470 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1227470 0.1220938), wk = 0.0500000 k( 24) = ( 0.2500000 0.1227470 -0.2441877), wk = 0.0250000 k( 25) = ( 0.2500000 0.2454940 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2454940 0.1220938), wk = 0.0500000 k( 27) = ( 0.2500000 0.2454940 -0.2441877), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1220938), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2441877), wk = 0.0125000 k( 31) = ( 0.3750000 0.1227470 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1227470 0.1220938), wk = 0.0500000 k( 33) = ( 0.3750000 0.1227470 -0.2441877), wk = 0.0250000 k( 34) = ( 0.3750000 0.2454940 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2454940 0.1220938), wk = 0.0500000 k( 36) = ( 0.3750000 0.2454940 -0.2441877), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1220938), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2441877), wk = 0.0062500 k( 40) = ( -0.5000000 0.1227470 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1227470 0.1220938), wk = 0.0250000 k( 42) = ( -0.5000000 0.1227470 -0.2441877), wk = 0.0125000 k( 43) = ( -0.5000000 0.2454940 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2454940 0.1220938), wk = 0.0250000 k( 45) = ( -0.5000000 0.2454940 -0.2441877), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 70519 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 516, 72) NL pseudopotentials 0.60 Mb ( 258, 152) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1957) G-vector shells 0.01 Mb ( 999) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 516, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.33 Mb ( 152, 2, 72) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 59.98974, renormalised to 60.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 12.6 secs total energy = -567.29760912 Ry Harris-Foulkes estimate = -570.20860955 Ry estimated scf accuracy < 3.55411689 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.5 secs total energy = -563.23605258 Ry Harris-Foulkes estimate = -577.72555364 Ry estimated scf accuracy < 63.42636079 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 3.5 total cpu time spent up to now is 36.1 secs total energy = -569.41697876 Ry Harris-Foulkes estimate = -569.95956923 Ry estimated scf accuracy < 1.85047079 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 42.8 secs total energy = -569.47410731 Ry Harris-Foulkes estimate = -569.56727758 Ry estimated scf accuracy < 0.61181658 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 51.8 secs total energy = -569.55447753 Ry Harris-Foulkes estimate = -569.58732075 Ry estimated scf accuracy < 0.17627293 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 1.2 total cpu time spent up to now is 58.7 secs total energy = -569.55615354 Ry Harris-Foulkes estimate = -569.56390487 Ry estimated scf accuracy < 0.02845618 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 2.5 total cpu time spent up to now is 66.5 secs total energy = -569.56110866 Ry Harris-Foulkes estimate = -569.56180746 Ry estimated scf accuracy < 0.00330781 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 3.3 total cpu time spent up to now is 76.2 secs total energy = -569.56207045 Ry Harris-Foulkes estimate = -569.56241730 Ry estimated scf accuracy < 0.00105802 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.7 total cpu time spent up to now is 83.4 secs total energy = -569.56225593 Ry Harris-Foulkes estimate = -569.56229130 Ry estimated scf accuracy < 0.00012937 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 92.9 secs total energy = -569.56228954 Ry Harris-Foulkes estimate = -569.56230293 Ry estimated scf accuracy < 0.00003426 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 3.5 total cpu time spent up to now is 101.5 secs total energy = -569.56229594 Ry Harris-Foulkes estimate = -569.56229626 Ry estimated scf accuracy < 0.00000101 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 112.9 secs total energy = -569.56229717 Ry Harris-Foulkes estimate = -569.56229730 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-10, avg # of iterations = 1.4 total cpu time spent up to now is 119.8 secs total energy = -569.56229721 Ry Harris-Foulkes estimate = -569.56229721 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 131.5 secs total energy = -569.56229724 Ry Harris-Foulkes estimate = -569.56229724 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 1.0 total cpu time spent up to now is 138.3 secs total energy = -569.56229723 Ry Harris-Foulkes estimate = -569.56229724 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 3.1 total cpu time spent up to now is 146.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8837 PWs) bands (ev): -69.0351 -69.0351 -69.0284 -69.0284 -38.7746 -38.7746 -38.7533 -38.7533 -37.6598 -37.6598 -37.6428 -37.6428 -37.4395 -37.4395 -37.3999 -37.3999 -35.2807 -35.2807 -35.2609 -35.2609 -10.0884 -10.0884 -9.1413 -9.1413 -8.6358 -8.6358 -8.5997 -8.5997 3.1883 3.1883 3.2740 3.2740 3.3723 3.3723 4.6231 4.6231 4.7855 4.7855 4.8715 4.8715 5.2497 5.2497 6.3233 6.3233 6.4539 6.4539 7.0834 7.0834 7.1752 7.1752 7.2006 7.2006 8.9294 8.9294 8.9698 8.9698 9.2491 9.2491 9.8040 9.8040 9.8399 9.8399 10.1868 10.1868 10.2514 10.2514 10.3801 10.3801 12.5234 12.5234 12.5896 12.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.1221 ( 8841 PWs) bands (ev): -69.0351 -69.0351 -69.0285 -69.0285 -38.7746 -38.7746 -38.7534 -38.7534 -37.6598 -37.6598 -37.6429 -37.6429 -37.4395 -37.4395 -37.4000 -37.4000 -35.2805 -35.2805 -35.2609 -35.2609 -10.0553 -10.0553 -9.1499 -9.1499 -8.8176 -8.8176 -8.4525 -8.4525 3.2490 3.2490 3.2839 3.2839 3.6898 3.6898 4.4628 4.4628 4.6216 4.6216 4.7283 4.7283 5.7465 5.7465 6.0669 6.0669 6.5751 6.5751 6.6467 6.6467 7.0388 7.0388 7.1626 7.1626 8.9922 8.9922 9.0690 9.0690 9.2501 9.2501 9.8315 9.8315 9.8393 9.8393 10.2028 10.2028 10.3174 10.3174 10.3630 10.3630 12.4498 12.4498 12.5614 12.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2442 ( 8828 PWs) bands (ev): -69.0350 -69.0350 -69.0284 -69.0284 -38.7745 -38.7745 -38.7535 -38.7535 -37.6597 -37.6597 -37.6430 -37.6430 -37.4395 -37.4395 -37.4000 -37.4000 -35.2804 -35.2804 -35.2608 -35.2608 -10.0185 -10.0185 -9.1673 -9.1673 -8.9051 -8.9051 -8.3946 -8.3946 3.3271 3.3271 3.3856 3.3856 3.9756 3.9756 4.2137 4.2137 4.6403 4.6403 4.6554 4.6554 5.9899 5.9899 6.0175 6.0175 6.1637 6.1637 6.7137 6.7137 6.7876 6.7876 7.1262 7.1262 9.0179 9.0179 9.1666 9.1666 9.2513 9.2513 9.8372 9.8372 9.8496 9.8496 10.2361 10.2361 10.3020 10.3020 10.4138 10.4138 12.3875 12.3875 12.5226 12.5226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1227-0.0000 ( 8856 PWs) bands (ev): -69.0345 -69.0345 -69.0291 -69.0291 -38.7727 -38.7727 -38.7555 -38.7555 -37.6584 -37.6584 -37.6447 -37.6447 -37.4357 -37.4357 -37.4037 -37.4037 -35.2788 -35.2788 -35.2628 -35.2628 -9.9937 -9.9937 -9.2222 -9.2222 -8.6298 -8.6298 -8.6042 -8.6042 3.0129 3.0129 3.2239 3.2239 3.3814 3.3814 4.6296 4.6296 4.7606 4.7606 5.0942 5.0942 5.1692 5.1692 6.3059 6.3059 6.4962 6.4962 6.6182 6.6182 7.0145 7.0145 7.0700 7.0700 8.9588 8.9588 9.1580 9.1580 9.3793 9.3793 9.8354 9.8354 9.9932 9.9932 10.3366 10.3366 10.5317 10.5317 10.8039 10.8039 12.5373 12.5373 12.5890 12.5890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1250 0.1250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1227 0.1221 ( 8843 PWs) bands (ev): -69.0345 -69.0345 -69.0291 -69.0291 -38.7726 -38.7726 -38.7555 -38.7555 -37.6583 -37.6583 -37.6447 -37.6447 -37.4356 -37.4356 -37.4037 -37.4037 -35.2786 -35.2786 -35.2627 -35.2627 -9.9630 -9.9630 -9.2273 -9.2273 -8.7823 -8.7823 -8.4891 -8.4891 3.0527 3.0527 3.4078 3.4078 3.5902 3.5902 4.6046 4.6046 4.6247 4.6247 4.7111 4.7111 5.5072 5.5072 6.0930 6.0930 6.3148 6.3148 6.6058 6.6058 6.9461 6.9461 7.0641 7.0641 9.0632 9.0632 9.1996 9.1996 9.3775 9.3775 9.8346 9.8346 10.0328 10.0328 10.2931 10.2931 10.5519 10.5519 10.8588 10.8588 12.4669 12.4669 12.5573 12.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1227-0.2442 ( 8818 PWs) bands (ev): -69.0344 -69.0344 -69.0290 -69.0290 -38.7726 -38.7726 -38.7556 -38.7556 -37.6583 -37.6583 -37.6448 -37.6448 -37.4356 -37.4356 -37.4037 -37.4037 -35.2784 -35.2784 -35.2626 -35.2626 -9.9290 -9.9290 -9.2371 -9.2371 -8.8603 -8.8603 -8.4472 -8.4472 3.1166 3.1166 3.6911 3.6911 3.7711 3.7711 4.3646 4.3646 4.6354 4.6354 4.6486 4.6486 5.4169 5.4169 5.6890 5.6890 6.4488 6.4488 6.7280 6.7280 6.7504 6.7504 7.0447 7.0447 9.1589 9.1589 9.2169 9.2169 9.3758 9.3758 9.8336 9.8336 10.0808 10.0808 10.2364 10.2364 10.5694 10.5694 10.9200 10.9200 12.4053 12.4053 12.5164 12.5164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2455-0.0000 ( 8862 PWs) bands (ev): -69.0330 -69.0330 -69.0307 -69.0307 -38.7675 -38.7675 -38.7610 -38.7610 -37.6544 -37.6544 -37.6492 -37.6492 -37.4256 -37.4256 -37.4135 -37.4135 -35.2737 -35.2737 -35.2676 -35.2676 -9.7476 -9.7476 -9.4503 -9.4503 -8.6175 -8.6175 -8.6093 -8.6093 2.8430 2.8430 2.9538 2.9538 3.7610 3.7610 4.4292 4.4292 4.6554 4.6554 4.7053 4.7053 5.6554 5.6554 5.9875 5.9875 6.6151 6.6151 6.6465 6.6465 6.8185 6.8185 6.8504 6.8504 9.0352 9.0352 9.1276 9.1276 9.6223 9.6223 9.7873 9.7873 10.1178 10.1178 10.2856 10.2856 11.4085 11.4085 11.4400 11.4400 12.5654 12.5654 12.5839 12.5839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2455 0.1221 ( 8838 PWs) bands (ev): -69.0328 -69.0328 -69.0307 -69.0307 -38.7675 -38.7675 -38.7610 -38.7610 -37.6544 -37.6544 -37.6492 -37.6492 -37.4256 -37.4256 -37.4135 -37.4135 -35.2736 -35.2736 -35.2675 -35.2675 -9.7252 -9.7252 -9.4423 -9.4423 -8.6914 -8.6914 -8.5807 -8.5807 2.9831 2.9831 3.1829 3.1829 3.8421 3.8421 4.4137 4.4137 4.6394 4.6394 4.6725 4.6725 5.2630 5.2630 5.5297 5.5297 6.6802 6.6802 6.7116 6.7116 6.8668 6.8668 6.9710 6.9710 9.1099 9.1099 9.1816 9.1816 9.6189 9.6189 9.7840 9.7840 10.1132 10.1132 10.2532 10.2532 11.4421 11.4421 11.4750 11.4750 12.5052 12.5052 12.5402 12.5402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2455-0.2442 ( 8810 PWs) bands (ev): -69.0327 -69.0327 -69.0307 -69.0307 -38.7675 -38.7675 -38.7610 -38.7610 -37.6544 -37.6544 -37.6493 -37.6493 -37.4256 -37.4256 -37.4134 -37.4134 -35.2735 -35.2735 -35.2674 -35.2674 -9.7010 -9.7010 -9.4349 -9.4349 -8.7381 -8.7381 -8.5805 -8.5805 3.1540 3.1540 3.4573 3.4573 4.0411 4.0411 4.4143 4.4143 4.6295 4.6295 4.6353 4.6353 4.8687 4.8687 4.9474 4.9474 6.7645 6.7645 6.7923 6.7923 6.8926 6.8926 7.0177 7.0177 9.1750 9.1750 9.2235 9.2235 9.6150 9.6150 9.7807 9.7807 10.1063 10.1063 10.2130 10.2130 11.4865 11.4865 11.5075 11.5075 12.4486 12.4486 12.4923 12.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 8855 PWs) bands (ev): -69.0330 -69.0330 -69.0268 -69.0268 -38.7789 -38.7789 -38.7594 -38.7594 -37.6677 -37.6677 -37.6524 -37.6524 -37.4415 -37.4415 -37.4045 -37.4045 -35.2773 -35.2773 -35.2590 -35.2590 -9.9644 -9.9644 -9.0856 -9.0856 -8.6260 -8.6260 -8.5780 -8.5780 3.2836 3.2836 3.3603 3.3603 3.5046 3.5046 4.5592 4.5592 4.5798 4.5798 5.0249 5.0249 5.3777 5.3777 5.7581 5.7581 6.3807 6.3807 6.5968 6.5968 6.8690 6.8690 7.1671 7.1671 9.2215 9.2215 9.3133 9.3133 9.4283 9.4283 9.7506 9.7506 9.8751 9.8751 10.1453 10.1453 10.2036 10.2036 10.2626 10.2626 12.2760 12.2760 12.2998 12.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 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 0.1221 ( 8831 PWs) bands (ev): -69.0329 -69.0329 -69.0267 -69.0267 -38.7789 -38.7789 -38.7595 -38.7595 -37.6676 -37.6676 -37.6525 -37.6525 -37.4415 -37.4415 -37.4045 -37.4045 -35.2771 -35.2771 -35.2589 -35.2589 -9.9323 -9.9323 -9.0845 -9.0845 -8.7945 -8.7945 -8.4539 -8.4539 3.3448 3.3448 3.4320 3.4320 3.7876 3.7876 4.5172 4.5172 4.5555 4.5555 4.6186 4.6186 5.7452 5.7452 5.8461 5.8461 6.3570 6.3570 6.3824 6.3824 6.7757 6.7757 6.8052 6.8052 9.2548 9.2548 9.3652 9.3652 9.4234 9.4234 9.7420 9.7420 9.9236 9.9236 10.1440 10.1440 10.2477 10.2477 10.3201 10.3201 12.2186 12.2186 12.2603 12.2603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9596 0.9596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2442 ( 8814 PWs) bands (ev): -69.0328 -69.0328 -69.0267 -69.0267 -38.7788 -38.7788 -38.7595 -38.7595 -37.6676 -37.6676 -37.6525 -37.6525 -37.4414 -37.4414 -37.4045 -37.4045 -35.2770 -35.2770 -35.2589 -35.2589 -9.8965 -9.8965 -9.0871 -9.0871 -8.8878 -8.8878 -8.4048 -8.4048 3.4223 3.4223 3.5666 3.5666 4.1652 4.1652 4.3547 4.3547 4.3714 4.3714 4.5364 4.5364 5.8574 5.8574 5.9288 5.9288 6.2309 6.2309 6.4050 6.4050 6.4759 6.4759 6.6012 6.6012 9.2697 9.2697 9.3127 9.3127 9.5136 9.5136 9.7321 9.7321 9.9645 9.9645 10.1457 10.1457 10.2773 10.2773 10.3860 10.3860 12.1708 12.1708 12.2170 12.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5400 0.5400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1227-0.0000 ( 8843 PWs) bands (ev): -69.0324 -69.0324 -69.0274 -69.0274 -38.7771 -38.7771 -38.7614 -38.7614 -37.6663 -37.6663 -37.6540 -37.6540 -37.4378 -37.4378 -37.4080 -37.4080 -35.2755 -35.2755 -35.2607 -35.2607 -9.8738 -9.8738 -9.1559 -9.1559 -8.6203 -8.6203 -8.5865 -8.5865 3.1497 3.1497 3.3854 3.3854 3.4315 3.4315 4.5220 4.5220 4.5241 4.5241 5.1979 5.1979 5.2958 5.2958 5.8278 5.8278 6.0950 6.0950 6.4992 6.4992 6.7198 6.7198 7.1148 7.1148 9.3410 9.3410 9.4084 9.4084 9.5298 9.5298 9.6876 9.6876 10.0485 10.0485 10.2138 10.2138 10.5064 10.5064 10.7553 10.7553 12.2810 12.2810 12.2939 12.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1227 0.1221 ( 8836 PWs) bands (ev): -69.0323 -69.0323 -69.0274 -69.0274 -38.7771 -38.7771 -38.7614 -38.7614 -37.6663 -37.6663 -37.6541 -37.6541 -37.4378 -37.4378 -37.4080 -37.4080 -35.2753 -35.2753 -35.2606 -35.2606 -9.8438 -9.8438 -9.1535 -9.1535 -8.7629 -8.7629 -8.4888 -8.4888 3.2110 3.2110 3.5187 3.5187 3.6690 3.6690 4.4153 4.4153 4.5040 4.5040 4.8453 4.8453 5.6346 5.6346 5.8243 5.8243 6.0255 6.0255 6.3854 6.3854 6.5177 6.5177 6.9278 6.9278 9.4053 9.4053 9.4344 9.4344 9.5455 9.5455 9.6843 9.6843 10.0958 10.0958 10.1972 10.1972 10.5316 10.5316 10.8207 10.8207 12.2398 12.2398 12.2665 12.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1227-0.2442 ( 8820 PWs) bands (ev): -69.0323 -69.0323 -69.0273 -69.0273 -38.7771 -38.7771 -38.7614 -38.7614 -37.6663 -37.6663 -37.6542 -37.6542 -37.4378 -37.4378 -37.4080 -37.4080 -35.2752 -35.2752 -35.2606 -35.2606 -9.8105 -9.8105 -9.1535 -9.1535 -8.8436 -8.8436 -8.4537 -8.4537 3.2758 3.2758 3.7574 3.7574 3.9463 3.9463 4.3341 4.3341 4.3377 4.3377 4.7121 4.7121 5.6897 5.6897 5.6953 5.6953 6.0717 6.0717 6.2740 6.2740 6.3337 6.3337 6.8031 6.8031 9.3886 9.3886 9.4853 9.4853 9.5816 9.5816 9.6893 9.6893 10.1450 10.1450 10.1756 10.1756 10.5545 10.5545 10.8855 10.8855 12.2024 12.2024 12.2362 12.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2455-0.0000 ( 8843 PWs) bands (ev): -69.0309 -69.0309 -69.0288 -69.0288 -38.7724 -38.7724 -38.7664 -38.7664 -37.6629 -37.6629 -37.6581 -37.6581 -37.4284 -37.4284 -37.4171 -37.4171 -35.2708 -35.2708 -35.2652 -35.2652 -9.6400 -9.6400 -9.3623 -9.3623 -8.6084 -8.6084 -8.5974 -8.5974 3.0203 3.0203 3.1418 3.1418 3.7449 3.7449 4.3473 4.3473 4.5005 4.5005 4.5489 4.5489 5.6556 5.6556 5.8364 5.8364 6.0667 6.0667 6.3583 6.3583 6.7969 6.7969 6.9600 6.9600 9.4102 9.4102 9.4903 9.4903 9.6185 9.6185 9.7170 9.7170 10.0832 10.0832 10.1786 10.1786 11.3735 11.3735 11.4171 11.4171 12.2731 12.2731 12.2825 12.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2455 0.1221 ( 8847 PWs) bands (ev): -69.0308 -69.0308 -69.0289 -69.0289 -38.7724 -38.7724 -38.7664 -38.7664 -37.6629 -37.6629 -37.6582 -37.6582 -37.4285 -37.4285 -37.4171 -37.4171 -35.2707 -35.2707 -35.2651 -35.2651 -9.6172 -9.6172 -9.3511 -9.3511 -8.6791 -8.6791 -8.5753 -8.5753 3.1635 3.1635 3.3602 3.3602 3.8052 3.8052 4.3070 4.3070 4.4594 4.4594 4.5093 4.5093 5.5541 5.5541 5.7525 5.7525 5.9589 5.9589 6.1679 6.1679 6.7233 6.7233 6.9491 6.9491 9.4581 9.4581 9.5234 9.5234 9.6428 9.6428 9.7257 9.7257 10.1032 10.1032 10.1677 10.1677 11.4314 11.4314 11.4572 11.4572 12.2652 12.2652 12.2790 12.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2455-0.2442 ( 8826 PWs) bands (ev): -69.0308 -69.0308 -69.0288 -69.0288 -38.7724 -38.7724 -38.7664 -38.7664 -37.6629 -37.6629 -37.6582 -37.6582 -37.4285 -37.4285 -37.4171 -37.4171 -35.2706 -35.2706 -35.2650 -35.2650 -9.5924 -9.5924 -9.3400 -9.3400 -8.7266 -8.7266 -8.5782 -8.5782 3.3251 3.3251 3.6379 3.6379 3.9706 3.9706 4.2091 4.2091 4.3364 4.3364 4.5177 4.5177 5.2928 5.2928 5.4345 5.4345 6.0652 6.0652 6.1564 6.1564 6.6113 6.6113 6.9070 6.9070 9.5015 9.5015 9.5374 9.5374 9.6732 9.6732 9.7332 9.7332 10.1273 10.1273 10.1549 10.1549 11.4896 11.4896 11.4950 11.4950 12.2606 12.2606 12.2706 12.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8821 PWs) bands (ev): -69.0275 -69.0275 -69.0229 -69.0229 -38.7899 -38.7899 -38.7752 -38.7752 -37.6877 -37.6877 -37.6765 -37.6765 -37.4429 -37.4429 -37.4139 -37.4139 -35.2687 -35.2687 -35.2547 -35.2547 -9.6446 -9.6446 -8.9854 -8.9854 -8.5933 -8.5933 -8.5054 -8.5054 3.4848 3.4848 3.5643 3.5643 3.7276 3.7276 4.4906 4.4906 4.5157 4.5157 4.7887 4.7887 5.0894 5.0894 5.4486 5.4486 5.7263 5.7263 6.1551 6.1551 6.5761 6.5761 6.9029 6.9029 9.4483 9.4483 9.5727 9.5727 9.6610 9.6610 9.7580 9.7580 9.8867 9.8867 9.9920 9.9920 10.1239 10.1239 10.2704 10.2704 12.0814 12.0814 12.1606 12.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.1348 0.1348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1221 ( 8821 PWs) bands (ev): -69.0275 -69.0275 -69.0228 -69.0228 -38.7899 -38.7899 -38.7753 -38.7753 -37.6877 -37.6877 -37.6766 -37.6766 -37.4429 -37.4429 -37.4140 -37.4140 -35.2686 -35.2686 -35.2546 -35.2546 -9.6176 -9.6176 -8.9841 -8.9841 -8.6879 -8.6879 -8.4494 -8.4494 3.5993 3.5993 3.6249 3.6249 3.9097 3.9097 4.4813 4.4813 4.6060 4.6060 4.7014 4.7014 5.0470 5.0470 5.0957 5.0957 6.0442 6.0442 6.2272 6.2272 6.2362 6.2362 6.7181 6.7181 9.4057 9.4057 9.5493 9.5493 9.5958 9.5958 9.8592 9.8592 9.8988 9.8988 10.0532 10.0532 10.1992 10.1992 10.2952 10.2952 11.9585 11.9585 12.1274 12.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9932 0.9932 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2442 ( 8798 PWs) bands (ev): -69.0275 -69.0275 -69.0227 -69.0227 -38.7899 -38.7899 -38.7753 -38.7753 -37.6876 -37.6876 -37.6767 -37.6767 -37.4428 -37.4428 -37.4140 -37.4140 -35.2684 -35.2684 -35.2546 -35.2546 -9.5877 -9.5877 -8.9855 -8.9855 -8.7521 -8.7521 -8.4239 -8.4239 3.6976 3.6976 3.7167 3.7167 4.2072 4.2072 4.3870 4.3870 4.6003 4.6003 4.8054 4.8054 4.9105 4.9105 4.9236 4.9236 5.8805 5.8805 6.1078 6.1078 6.3915 6.3915 6.5037 6.5037 9.3985 9.3985 9.4387 9.4387 9.5903 9.5903 9.9047 9.9047 9.9561 9.9561 10.1241 10.1241 10.2518 10.2518 10.3238 10.3238 11.8318 11.8318 12.1101 12.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.6853 0.6853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227-0.0000 ( 8823 PWs) bands (ev): -69.0271 -69.0271 -69.0233 -69.0233 -38.7886 -38.7886 -38.7767 -38.7767 -37.6868 -37.6868 -37.6778 -37.6778 -37.4400 -37.4400 -37.4166 -37.4166 -35.2673 -35.2673 -35.2560 -35.2560 -9.5674 -9.5674 -9.0247 -9.0247 -8.5884 -8.5884 -8.5245 -8.5245 3.4572 3.4572 3.4752 3.4752 3.7281 3.7281 4.3282 4.3282 4.5826 4.5826 4.7113 4.7113 4.8324 4.8324 5.4489 5.4489 5.6914 5.6914 6.2153 6.2153 6.5890 6.5890 6.8725 6.8725 9.3902 9.3902 9.5647 9.5647 9.7885 9.7885 9.8142 9.8142 9.9776 9.9776 10.0913 10.0913 10.5226 10.5226 10.7217 10.7217 12.0861 12.0861 12.1539 12.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3096 0.3096 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227 0.1221 ( 8835 PWs) bands (ev): -69.0271 -69.0271 -69.0233 -69.0233 -38.7886 -38.7886 -38.7768 -38.7768 -37.6868 -37.6868 -37.6779 -37.6779 -37.4400 -37.4400 -37.4167 -37.4167 -35.2672 -35.2672 -35.2559 -35.2559 -9.5419 -9.5419 -9.0188 -9.0188 -8.6759 -8.6759 -8.4790 -8.4790 3.5012 3.5012 3.5963 3.5963 3.9251 3.9251 4.2108 4.2108 4.6376 4.6376 4.7471 4.7471 4.8720 4.8720 5.2652 5.2652 5.7491 5.7491 6.1994 6.1994 6.3059 6.3059 6.6902 6.6902 9.3565 9.3565 9.5213 9.5213 9.8263 9.8263 9.8833 9.8833 10.0224 10.0224 10.1736 10.1736 10.5118 10.5118 10.7651 10.7651 11.9964 11.9964 12.1295 12.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227-0.2442 ( 8820 PWs) bands (ev): -69.0271 -69.0271 -69.0232 -69.0232 -38.7886 -38.7886 -38.7768 -38.7768 -37.6868 -37.6868 -37.6779 -37.6779 -37.4400 -37.4400 -37.4167 -37.4167 -35.2671 -35.2671 -35.2559 -35.2559 -9.5138 -9.5138 -9.0137 -9.0137 -8.7372 -8.7372 -8.4615 -8.4615 3.5497 3.5497 3.7372 3.7372 4.1099 4.1099 4.2654 4.2654 4.4534 4.4534 4.8636 4.8636 5.0031 5.0031 5.1198 5.1198 5.7562 5.7562 5.8550 5.8550 6.1907 6.1907 6.5813 6.5813 9.3533 9.3533 9.4539 9.4539 9.8476 9.8476 9.9475 9.9475 10.0851 10.0851 10.2398 10.2398 10.5117 10.5117 10.8030 10.8030 11.8987 11.8987 12.1191 12.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8036 0.8036 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2455-0.0000 ( 8826 PWs) bands (ev): -69.0259 -69.0259 -69.0244 -69.0244 -38.7850 -38.7850 -38.7805 -38.7805 -37.6844 -37.6844 -37.6808 -37.6808 -37.4327 -37.4327 -37.4237 -37.4237 -35.2638 -35.2638 -35.2594 -35.2594 -9.3743 -9.3743 -9.1613 -9.1613 -8.5757 -8.5757 -8.5549 -8.5549 3.4432 3.4432 3.5530 3.5530 3.6310 3.6310 3.9127 3.9127 4.4282 4.4282 4.4424 4.4424 4.9025 4.9025 5.0886 5.0886 6.1053 6.1053 6.3483 6.3483 6.6310 6.6310 6.7519 6.7519 9.5392 9.5392 9.6908 9.6908 9.7737 9.7737 9.8459 9.8459 9.9826 9.9826 10.0191 10.0191 11.3738 11.3738 11.4116 11.4116 12.0922 12.0922 12.1267 12.1267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2369 0.2369 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2455 0.1221 ( 8830 PWs) bands (ev): -69.0259 -69.0259 -69.0244 -69.0244 -38.7851 -38.7851 -38.7805 -38.7805 -37.6844 -37.6844 -37.6809 -37.6809 -37.4327 -37.4327 -37.4237 -37.4237 -35.2637 -35.2637 -35.2594 -35.2594 -9.3537 -9.3537 -9.1481 -9.1481 -8.6264 -8.6264 -8.5493 -8.5493 3.4962 3.4962 3.6148 3.6148 3.8099 3.8099 3.8808 3.8808 4.4330 4.4330 4.5453 4.5453 4.9516 4.9516 5.1081 5.1081 5.9769 5.9769 6.2173 6.2173 6.3299 6.3299 6.5581 6.5581 9.5359 9.5359 9.7251 9.7251 9.7632 9.7632 9.8833 9.8833 10.0441 10.0441 10.1069 10.1069 11.4011 11.4011 11.4451 11.4451 12.0729 12.0729 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2455-0.2442 ( 8836 PWs) bands (ev): -69.0259 -69.0259 -69.0245 -69.0245 -38.7851 -38.7851 -38.7806 -38.7806 -37.6845 -37.6845 -37.6810 -37.6810 -37.4327 -37.4327 -37.4237 -37.4237 -35.2636 -35.2636 -35.2593 -35.2593 -9.3313 -9.3313 -9.1343 -9.1343 -8.6664 -8.6664 -8.5568 -8.5568 3.5167 3.5167 3.7729 3.7729 3.7800 3.7800 4.0366 4.0366 4.4468 4.4468 4.6644 4.6644 5.0859 5.0859 5.1255 5.1255 5.7388 5.7388 5.9270 5.9270 6.0880 6.0880 6.4447 6.4447 9.5413 9.5413 9.7323 9.7323 9.7645 9.7645 9.9104 9.9104 10.1188 10.1188 10.1805 10.1805 11.4435 11.4435 11.4713 11.4713 12.0345 12.0345 12.1121 12.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 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 = 0.3750-0.0000-0.0000 ( 8803 PWs) bands (ev): -69.0217 -69.0217 -69.0192 -69.0192 -38.8014 -38.8014 -38.7935 -38.7935 -37.7082 -37.7082 -37.7022 -37.7022 -37.4390 -37.4390 -37.4232 -37.4232 -35.2590 -35.2590 -35.2515 -35.2515 -9.2784 -9.2784 -8.9553 -8.9553 -8.5247 -8.5247 -8.4197 -8.4197 3.5289 3.5289 3.7577 3.7577 3.7756 3.7756 4.0153 4.0153 4.0352 4.0352 4.8860 4.8860 5.1957 5.1957 5.3559 5.3559 6.0023 6.0023 6.0920 6.0920 6.1275 6.1275 6.1631 6.1631 9.0378 9.0378 9.1795 9.1795 9.7622 9.7622 9.8253 9.8253 10.0725 10.0725 10.1461 10.1461 10.1820 10.1820 10.4019 10.4019 12.3755 12.3755 12.4751 12.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 0.1221 ( 8802 PWs) bands (ev): -69.0217 -69.0217 -69.0192 -69.0192 -38.8013 -38.8013 -38.7935 -38.7935 -37.7081 -37.7081 -37.7022 -37.7022 -37.4390 -37.4390 -37.4232 -37.4232 -35.2589 -35.2589 -35.2514 -35.2514 -9.2659 -9.2659 -8.9697 -8.9697 -8.5250 -8.5250 -8.4210 -8.4210 3.4914 3.4914 3.6226 3.6226 3.9369 3.9369 4.0677 4.0677 4.2306 4.2306 4.7862 4.7862 5.2911 5.2911 5.3453 5.3453 5.7787 5.7787 5.8765 5.8765 6.0810 6.0810 6.3811 6.3811 9.0104 9.0104 9.2681 9.2681 9.7470 9.7470 9.8880 9.8880 9.9836 9.9836 10.1942 10.1942 10.2248 10.2248 10.3963 10.3963 12.1964 12.1964 12.3366 12.3366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.2235 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2442 ( 8790 PWs) bands (ev): -69.0217 -69.0217 -69.0191 -69.0191 -38.8013 -38.8013 -38.7936 -38.7936 -37.7081 -37.7081 -37.7023 -37.7023 -37.4390 -37.4390 -37.4232 -37.4232 -35.2588 -35.2588 -35.2513 -35.2513 -9.2521 -9.2521 -8.9856 -8.9856 -8.5252 -8.5252 -8.4224 -8.4224 3.4534 3.4534 3.6733 3.6733 3.8290 3.8290 4.1297 4.1297 4.6195 4.6195 4.7451 4.7451 5.1906 5.1906 5.2879 5.2879 5.7041 5.7041 5.7467 5.7467 5.9865 5.9865 6.4740 6.4740 9.0371 9.0371 9.3065 9.3065 9.7411 9.7411 9.9216 9.9216 9.9436 9.9436 10.2331 10.2331 10.2577 10.2577 10.3872 10.3872 12.0001 12.0001 12.2346 12.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9648 0.9648 0.8449 0.8449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1227-0.0000 ( 8823 PWs) bands (ev): -69.0215 -69.0215 -69.0195 -69.0195 -38.8007 -38.8007 -38.7943 -38.7943 -37.7078 -37.7078 -37.7029 -37.7029 -37.4375 -37.4375 -37.4247 -37.4247 -35.2583 -35.2583 -35.2522 -35.2522 -9.2263 -9.2263 -8.9610 -8.9610 -8.5205 -8.5205 -8.4378 -8.4378 3.2344 3.2344 3.6040 3.6040 3.7726 3.7726 4.0329 4.0329 4.3233 4.3233 4.6652 4.6652 5.0383 5.0383 5.3092 5.3092 5.9946 5.9946 6.0203 6.0203 6.1835 6.1835 6.2409 6.2409 9.0415 9.0415 9.2172 9.2172 9.8750 9.8750 9.9381 9.9381 10.1059 10.1059 10.1438 10.1438 10.6530 10.6530 10.7808 10.7808 12.3872 12.3872 12.4675 12.4675 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 0.9988 0.9988 0.8913 0.8913 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 = 0.3750 0.1227 0.1221 ( 8805 PWs) bands (ev): -69.0215 -69.0215 -69.0195 -69.0195 -38.8007 -38.8007 -38.7943 -38.7943 -37.7078 -37.7078 -37.7029 -37.7029 -37.4375 -37.4375 -37.4247 -37.4247 -35.2582 -35.2582 -35.2521 -35.2521 -9.2152 -9.2152 -8.9716 -8.9716 -8.5233 -8.5233 -8.4392 -8.4392 3.2500 3.2500 3.5330 3.5330 3.8526 3.8526 4.1370 4.1370 4.4081 4.4081 4.5579 4.5579 5.2061 5.2061 5.3311 5.3311 5.6995 5.6995 5.9119 5.9119 6.0751 6.0751 6.3929 6.3929 9.0326 9.0326 9.2828 9.2828 9.8269 9.8269 9.9823 9.9823 10.1361 10.1361 10.1955 10.1955 10.6290 10.6290 10.7831 10.7831 12.2199 12.2199 12.3306 12.3306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2410 0.2410 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 = 0.3750 0.1227-0.2442 ( 8814 PWs) bands (ev): -69.0215 -69.0215 -69.0195 -69.0195 -38.8007 -38.8007 -38.7944 -38.7944 -37.7078 -37.7078 -37.7030 -37.7030 -37.4375 -37.4375 -37.4247 -37.4247 -35.2581 -35.2581 -35.2520 -35.2520 -9.2028 -9.2028 -8.9835 -8.9835 -8.5259 -8.5259 -8.4408 -8.4408 3.2667 3.2667 3.5176 3.5176 3.8449 3.8449 4.2220 4.2220 4.4182 4.4182 4.7298 4.7298 5.2576 5.2576 5.3119 5.3119 5.5541 5.5541 5.8363 5.8363 5.8580 5.8580 6.4715 6.4715 9.0486 9.0486 9.3202 9.3202 9.7894 9.7894 10.0270 10.0270 10.1735 10.1735 10.2420 10.2420 10.6015 10.6015 10.7845 10.7845 12.0388 12.0388 12.2283 12.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0117 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 = 0.3750 0.2455-0.0000 ( 8807 PWs) bands (ev): -69.0208 -69.0208 -69.0201 -69.0201 -38.7988 -38.7988 -38.7963 -38.7963 -37.7066 -37.7066 -37.7046 -37.7046 -37.4334 -37.4334 -37.4285 -37.4285 -35.2564 -35.2564 -35.2540 -35.2540 -9.1076 -9.1076 -9.0034 -9.0034 -8.5059 -8.5059 -8.4756 -8.4756 3.0061 3.0061 3.1767 3.1767 3.9893 3.9893 4.2256 4.2256 4.3677 4.3677 4.4573 4.4573 4.8261 4.8261 4.9213 4.9213 5.9697 5.9697 6.0206 6.0206 6.3124 6.3124 6.4146 6.4146 9.2852 9.2852 9.3901 9.3901 9.8652 9.8652 9.9345 9.9345 10.1042 10.1042 10.1121 10.1121 11.4539 11.4539 11.4752 11.4752 12.4132 12.4132 12.4453 12.4453 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 0.9994 0.9994 0.9141 0.9141 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 = 0.3750 0.2455 0.1221 ( 8818 PWs) bands (ev): -69.0209 -69.0209 -69.0201 -69.0201 -38.7988 -38.7988 -38.7964 -38.7964 -37.7066 -37.7066 -37.7047 -37.7047 -37.4334 -37.4334 -37.4285 -37.4285 -35.2563 -35.2563 -35.2539 -35.2539 -9.1009 -9.1009 -9.0050 -9.0050 -8.5114 -8.5114 -8.4789 -8.4789 3.0366 3.0366 3.1841 3.1841 3.9546 3.9546 4.2232 4.2232 4.3750 4.3750 4.5562 4.5562 4.9499 4.9499 5.0228 5.0228 5.7250 5.7250 5.8180 5.8180 6.2974 6.2974 6.4555 6.4555 9.2769 9.2769 9.4077 9.4077 9.8660 9.8660 9.9693 9.9693 10.1459 10.1459 10.1636 10.1636 11.4345 11.4345 11.4647 11.4647 12.2670 12.2670 12.3042 12.3042 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 0.9994 0.9994 0.4523 0.4523 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 = 0.3750 0.2455-0.2442 ( 8834 PWs) bands (ev): -69.0209 -69.0209 -69.0202 -69.0202 -38.7988 -38.7988 -38.7964 -38.7964 -37.7067 -37.7067 -37.7047 -37.7047 -37.4335 -37.4335 -37.4285 -37.4285 -35.2562 -35.2562 -35.2539 -35.2539 -9.0937 -9.0937 -9.0070 -9.0070 -8.5168 -8.5168 -8.4824 -8.4824 3.0687 3.0687 3.1921 3.1921 3.9385 3.9385 4.1463 4.1463 4.4331 4.4331 4.6898 4.6898 5.1234 5.1234 5.2913 5.2913 5.4018 5.4018 5.5086 5.5086 6.2481 6.2481 6.4640 6.4640 9.2701 9.2701 9.4223 9.4223 9.8707 9.8707 10.0001 10.0001 10.1941 10.1941 10.2176 10.2176 11.4224 11.4224 11.4546 11.4546 12.1164 12.1164 12.1858 12.1858 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 0.9991 0.9991 0.0791 0.0791 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 =-0.5000 0.0000 0.0000 ( 8786 PWs) bands (ev): -69.0185 -69.0185 -69.0185 -69.0185 -38.8040 -38.8040 -38.8040 -38.8040 -37.7148 -37.7148 -37.7148 -37.7148 -37.4316 -37.4316 -37.4316 -37.4316 -35.2526 -35.2526 -35.2526 -35.2526 -9.0384 -9.0384 -9.0384 -9.0384 -8.4321 -8.4321 -8.4321 -8.4321 3.3731 3.3731 3.3731 3.3731 3.9042 3.9042 3.9042 3.9042 4.6213 4.6213 4.6213 4.6213 5.3793 5.3793 5.3793 5.3793 5.6183 5.6183 5.6183 5.6183 6.3482 6.3482 6.3482 6.3482 8.8424 8.8424 8.8424 8.8424 9.7802 9.7802 9.7802 9.7802 10.1746 10.1746 10.1746 10.1746 10.3903 10.3903 10.3903 10.3903 12.6451 12.6451 12.6451 12.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1221 ( 8796 PWs) bands (ev): -69.0185 -69.0185 -69.0185 -69.0185 -38.8040 -38.8040 -38.8040 -38.8040 -37.7148 -37.7148 -37.7148 -37.7148 -37.4316 -37.4316 -37.4316 -37.4316 -35.2525 -35.2525 -35.2525 -35.2525 -9.0458 -9.0458 -9.0458 -9.0458 -8.4242 -8.4242 -8.4242 -8.4242 3.2675 3.2675 3.2675 3.2675 4.0411 4.0411 4.0411 4.0411 4.6507 4.6507 4.6507 4.6507 5.2803 5.2803 5.2803 5.2803 5.7233 5.7233 5.7233 5.7233 6.2696 6.2696 6.2696 6.2696 8.9223 8.9223 8.9223 8.9223 9.7832 9.7832 9.7832 9.7832 10.1544 10.1544 10.1544 10.1544 10.3909 10.3909 10.3909 10.3909 12.4403 12.4403 12.4403 12.4403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2442 ( 8752 PWs) bands (ev): -69.0184 -69.0184 -69.0184 -69.0184 -38.8040 -38.8040 -38.8040 -38.8040 -37.7148 -37.7148 -37.7148 -37.7148 -37.4316 -37.4316 -37.4316 -37.4316 -35.2524 -35.2524 -35.2524 -35.2524 -9.0530 -9.0530 -9.0530 -9.0530 -8.4164 -8.4164 -8.4164 -8.4164 3.1897 3.1897 3.1897 3.1897 4.1530 4.1530 4.1530 4.1530 4.6823 4.6823 4.6823 4.6823 5.2112 5.2112 5.2112 5.2112 5.7963 5.7963 5.7963 5.7963 6.1917 6.1917 6.1917 6.1917 9.0027 9.0027 9.0027 9.0027 9.7873 9.7873 9.7873 9.7873 10.1325 10.1325 10.1325 10.1325 10.3928 10.3928 10.3928 10.3928 12.2506 12.2506 12.2506 12.2506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1227 0.0000 ( 8806 PWs) bands (ev): -69.0185 -69.0185 -69.0185 -69.0185 -38.8041 -38.8041 -38.8040 -38.8040 -37.7153 -37.7153 -37.7147 -37.7147 -37.4318 -37.4318 -37.4313 -37.4313 -35.2526 -35.2526 -35.2526 -35.2526 -9.0171 -9.0171 -9.0169 -9.0169 -8.4351 -8.4351 -8.4351 -8.4351 3.1130 3.1130 3.1152 3.1152 4.0118 4.0118 4.0138 4.0138 4.6437 4.6437 4.6473 4.6473 5.3492 5.3492 5.3626 5.3626 5.5325 5.5325 5.5331 5.5331 6.2981 6.2981 6.2989 6.2989 8.8954 8.8954 8.9220 8.9220 9.9257 9.9257 9.9368 9.9368 10.1659 10.1659 10.1802 10.1802 10.7777 10.7777 10.7795 10.7795 12.6481 12.6481 12.6488 12.6488 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 0.9532 0.9532 0.9001 0.9001 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 =-0.5000 0.1227 0.1221 ( 8794 PWs) bands (ev): -69.0185 -69.0185 -69.0185 -69.0185 -38.8041 -38.8041 -38.8040 -38.8040 -37.7153 -37.7153 -37.7147 -37.7147 -37.4318 -37.4318 -37.4313 -37.4313 -35.2525 -35.2525 -35.2525 -35.2525 -9.0248 -9.0248 -9.0246 -9.0246 -8.4268 -8.4268 -8.4268 -8.4268 3.0800 3.0800 3.0821 3.0821 4.0766 4.0766 4.0794 4.0794 4.6278 4.6278 4.6315 4.6315 5.2334 5.2334 5.2434 5.2434 5.6519 5.6519 5.6579 5.6579 6.2829 6.2829 6.2872 6.2872 8.9522 8.9522 8.9770 8.9770 9.9184 9.9184 9.9300 9.9300 10.1653 10.1653 10.1763 10.1763 10.7700 10.7700 10.7701 10.7701 12.4388 12.4388 12.4395 12.4395 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 0.9721 0.9721 0.9370 0.9370 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 =-0.5000 0.1227-0.2442 ( 8776 PWs) bands (ev): -69.0184 -69.0184 -69.0184 -69.0184 -38.8041 -38.8041 -38.8040 -38.8040 -37.7153 -37.7153 -37.7147 -37.7147 -37.4318 -37.4318 -37.4313 -37.4313 -35.2524 -35.2524 -35.2524 -35.2524 -9.0323 -9.0323 -9.0322 -9.0322 -8.4187 -8.4187 -8.4187 -8.4187 3.0498 3.0498 3.0517 3.0517 4.1430 4.1430 4.1466 4.1466 4.6131 4.6131 4.6168 4.6168 5.1519 5.1519 5.1614 5.1614 5.7307 5.7307 5.7414 5.7414 6.2689 6.2689 6.2776 6.2776 9.0086 9.0086 9.0313 9.0313 9.9113 9.9113 9.9231 9.9231 10.1647 10.1647 10.1723 10.1723 10.7603 10.7603 10.7622 10.7622 12.2490 12.2490 12.2494 12.2494 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 0.9832 0.9832 0.9611 0.9611 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 =-0.5000 0.2455 0.0000 ( 8812 PWs) bands (ev): -69.0186 -69.0186 -69.0186 -69.0186 -38.8042 -38.8042 -38.8041 -38.8041 -37.7154 -37.7154 -37.7150 -37.7150 -37.4316 -37.4316 -37.4314 -37.4314 -35.2525 -35.2525 -35.2525 -35.2525 -8.9820 -8.9820 -8.9819 -8.9819 -8.4399 -8.4399 -8.4399 -8.4399 2.7794 2.7794 2.7806 2.7806 4.3014 4.3014 4.3045 4.3045 4.5771 4.5771 4.5801 4.5801 5.0148 5.0148 5.0246 5.0246 5.4890 5.4890 5.4892 5.4892 6.3780 6.3780 6.3788 6.3788 9.1736 9.1736 9.1877 9.1877 9.9259 9.9259 9.9316 9.9316 10.1642 10.1642 10.1694 10.1694 11.5095 11.5095 11.5120 11.5120 12.6540 12.6540 12.6545 12.6545 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 0.9526 0.9526 0.9297 0.9297 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 =-0.5000 0.2455 0.1221 ( 8844 PWs) bands (ev): -69.0187 -69.0187 -69.0187 -69.0187 -38.8042 -38.8042 -38.8041 -38.8041 -37.7155 -37.7155 -37.7151 -37.7151 -37.4317 -37.4317 -37.4314 -37.4314 -35.2525 -35.2525 -35.2525 -35.2525 -8.9904 -8.9904 -8.9903 -8.9903 -8.4309 -8.4309 -8.4309 -8.4309 2.7962 2.7962 2.7974 2.7974 4.2613 4.2613 4.2640 4.2640 4.5626 4.5626 4.5653 4.5653 4.9815 4.9815 4.9892 4.9892 5.5234 5.5234 5.5250 5.5250 6.4522 6.4522 6.4539 6.4539 9.1671 9.1671 9.1792 9.1792 9.9423 9.9423 9.9468 9.9468 10.1727 10.1727 10.1773 10.1773 11.4802 11.4802 11.4825 11.4825 12.4257 12.4257 12.4258 12.4258 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 0.8574 0.8574 0.8120 0.8120 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 =-0.5000 0.2455-0.2442 ( 8824 PWs) bands (ev): -69.0186 -69.0186 -69.0186 -69.0186 -38.8042 -38.8042 -38.8041 -38.8041 -37.7154 -37.7154 -37.7151 -37.7151 -37.4317 -37.4317 -37.4314 -37.4314 -35.2524 -35.2524 -35.2524 -35.2524 -8.9986 -8.9986 -8.9984 -8.9984 -8.4223 -8.4223 -8.4223 -8.4223 2.8140 2.8140 2.8152 2.8152 4.2123 4.2123 4.2146 4.2146 4.5618 4.5618 4.5639 4.5639 4.9503 4.9503 4.9559 4.9559 5.5549 5.5549 5.5584 5.5584 6.5225 6.5225 6.5252 6.5252 9.1588 9.1588 9.1689 9.1689 9.9599 9.9599 9.9634 9.9634 10.1841 10.1841 10.1877 10.1877 11.4501 11.4501 11.4521 11.4521 12.2293 12.2293 12.2299 12.2299 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 0.6217 0.6217 0.5596 0.5596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9667 ev ! total energy = -569.56229723 Ry Harris-Foulkes estimate = -569.56229723 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.48912111 Ry hartree contribution = 190.50914025 Ry xc contribution = -82.55331181 Ry ewald contribution = -347.02848548 Ry smearing contrib. (-TS) = -0.00051908 Ry convergence has been achieved in 16 iterations Writing output data file LiMnO2.save init_run : 3.15s CPU 3.24s WALL ( 1 calls) electrons : 140.47s CPU 142.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.06s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 123.53s CPU 125.26s WALL ( 16 calls) sum_band : 16.38s CPU 16.57s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 17 calls) v_h : 0.01s CPU 0.00s WALL ( 17 calls) v_xc : 0.05s CPU 0.05s WALL ( 17 calls) newd : 0.45s CPU 0.46s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.63s WALL ( 1485 calls) cegterg : 115.03s CPU 116.44s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.46s WALL ( 720 calls) addusdens : 0.14s CPU 0.13s WALL ( 16 calls) Called by *egterg: h_psi : 76.45s CPU 77.52s WALL ( 2641 calls) s_psi : 3.22s CPU 3.38s WALL ( 2641 calls) g_psi : 0.26s CPU 0.24s WALL ( 1876 calls) cdiaghg : 20.85s CPU 21.19s WALL ( 2596 calls) cegterg:over : 5.63s CPU 5.49s WALL ( 1876 calls) cegterg:upda : 4.70s CPU 4.72s WALL ( 1876 calls) cegterg:last : 1.89s CPU 1.91s WALL ( 720 calls) cdiaghg:chol : 1.24s CPU 1.26s WALL ( 2596 calls) cdiaghg:inve : 0.84s CPU 0.80s WALL ( 2596 calls) cdiaghg:para : 1.33s CPU 1.39s WALL ( 5192 calls) Called by h_psi: h_psi:vloc : 65.91s CPU 66.90s WALL ( 2641 calls) h_psi:vnl : 10.14s CPU 10.20s WALL ( 2641 calls) add_vuspsi : 4.98s CPU 4.89s WALL ( 2641 calls) General routines calbec : 7.17s CPU 7.31s WALL ( 3361 calls) fft : 0.09s CPU 0.09s WALL ( 319 calls) fftw : 74.86s CPU 75.86s WALL ( 635392 calls) Parallel routines fft_scatter : 30.69s CPU 31.61s WALL ( 635711 calls) PWSCF : 2m28.91s CPU 2m32.88s WALL This run was terminated on: 20:23:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=