Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:52:59 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 138 138 38 5245 5245 756 Max 139 139 39 5247 5247 760 Sum 4989 4989 1369 188845 188845 27301 bravais-lattice index = 14 lattice parameter (alat) = 12.3354 a.u. unit-cell volume = 1337.3361 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 12.335375 celldm(2)= 1.000000 celldm(3)= 0.712498 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.712498 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.403513 ) 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 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 PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) 16 Sym. Ops., with inversion, found (14 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 ) ( 0.5000000 ) ( 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 ) ( 0.5000000 ) ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3562489 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3562489 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3562489 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3562489 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3562489 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3562489 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3562489 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3562489 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2339189), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4678378), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7017566), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2339189), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4678378), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7017566), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2339189), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4678378), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7017566), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2339189), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4678378), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7017566), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2339189), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4678378), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7017566), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2339189), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4678378), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7017566), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 188845 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.63 Mb ( 1328, 130) NL pseudopotentials 3.53 Mb ( 664, 348) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5246) G-vector shells 0.02 Mb ( 2440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.54 Mb ( 1328, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.38 Mb ( 348, 2, 130) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 107.93785, renormalised to 108.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 41.2 secs total energy = -733.87835898 Ry Harris-Foulkes estimate = -736.98426579 Ry estimated scf accuracy < 4.16508956 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 3.4 total cpu time spent up to now is 72.4 secs total energy = -734.63237800 Ry Harris-Foulkes estimate = -737.73124984 Ry estimated scf accuracy < 7.09613137 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.5 total cpu time spent up to now is 97.6 secs total energy = -735.35137027 Ry Harris-Foulkes estimate = -735.50403850 Ry estimated scf accuracy < 0.45288552 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-04, avg # of iterations = 4.1 total cpu time spent up to now is 132.1 secs total energy = -736.01921511 Ry Harris-Foulkes estimate = -736.07641102 Ry estimated scf accuracy < 0.33007710 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 1.2 total cpu time spent up to now is 153.3 secs total energy = -735.96131461 Ry Harris-Foulkes estimate = -736.02425172 Ry estimated scf accuracy < 0.19447443 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.8 total cpu time spent up to now is 178.2 secs total energy = -735.99081051 Ry Harris-Foulkes estimate = -735.99148835 Ry estimated scf accuracy < 0.00650343 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 4.5 total cpu time spent up to now is 205.1 secs total energy = -735.98978780 Ry Harris-Foulkes estimate = -735.99145108 Ry estimated scf accuracy < 0.00427653 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 3.0 total cpu time spent up to now is 228.9 secs total energy = -735.99031153 Ry Harris-Foulkes estimate = -735.99036161 Ry estimated scf accuracy < 0.00019231 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 4.3 total cpu time spent up to now is 261.9 secs total energy = -735.99054561 Ry Harris-Foulkes estimate = -735.99055325 Ry estimated scf accuracy < 0.00002189 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 2.4 total cpu time spent up to now is 284.0 secs total energy = -735.99054548 Ry Harris-Foulkes estimate = -735.99054732 Ry estimated scf accuracy < 0.00000526 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 311.0 secs total energy = -735.99054771 Ry Harris-Foulkes estimate = -735.99054784 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 3.7 total cpu time spent up to now is 340.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23665 PWs) bands (ev): -39.3734 -39.3734 -39.3482 -39.3482 -39.3482 -39.3482 -39.3378 -39.3378 -39.2893 -39.2893 -39.2712 -39.2712 -39.2712 -39.2712 -39.2626 -39.2626 -38.9669 -38.9669 -38.9515 -38.9515 -38.8582 -38.8582 -38.8483 -38.8483 -12.3671 -12.3671 -12.1150 -12.1150 -11.9989 -11.9989 -11.9828 -11.9828 -11.9805 -11.9805 -11.9176 -11.9176 -11.9121 -11.9121 -11.9099 -11.9099 -0.8929 -0.8929 -0.7938 -0.7938 -0.7754 -0.7754 -0.7570 -0.7570 -0.6172 -0.6172 -0.5486 -0.5486 -0.5008 -0.5008 -0.4767 -0.4767 -0.4527 -0.4527 -0.4111 -0.4111 -0.2866 -0.2866 0.3013 0.3013 1.1309 1.1309 1.1311 1.1311 1.5891 1.5891 1.7327 1.7327 1.7332 1.7332 1.8327 1.8327 2.1423 2.1423 2.1964 2.1964 2.2005 2.2005 2.3674 2.3674 2.3725 2.3725 2.6637 2.6637 2.6724 2.6724 2.7550 2.7550 2.9169 2.9169 3.0370 3.0370 3.2963 3.2963 3.3053 3.3053 3.4175 3.4175 3.7144 3.7144 3.7222 3.7222 3.8117 3.8117 7.5043 7.5043 8.7455 8.7455 9.0701 9.0701 9.0777 9.0777 9.5062 9.5062 11.4214 11.4214 11.5649 11.5649 11.5738 11.5738 12.9470 12.9470 13.3513 13.3547 13.4412 13.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2339 ( 23609 PWs) bands (ev): -39.3677 -39.3677 -39.3430 -39.3430 -39.3430 -39.3430 -39.3328 -39.3328 -39.2949 -39.2949 -39.2764 -39.2764 -39.2764 -39.2764 -39.2676 -39.2676 -38.9596 -38.9596 -38.9446 -38.9446 -38.8655 -38.8655 -38.8553 -38.8553 -12.3514 -12.3514 -12.1343 -12.1343 -11.9898 -11.9898 -11.9813 -11.9813 -11.9793 -11.9793 -11.9179 -11.9179 -11.9101 -11.9101 -11.9081 -11.9081 -0.8918 -0.8918 -0.7947 -0.7947 -0.7736 -0.7736 -0.7482 -0.7482 -0.6146 -0.6146 -0.5401 -0.5401 -0.5081 -0.5081 -0.4790 -0.4790 -0.4418 -0.4418 -0.4219 -0.4219 -0.2869 -0.2869 0.2394 0.2394 0.9212 0.9212 0.9221 0.9221 1.4181 1.4181 1.7383 1.7383 1.8601 1.8601 1.8616 1.8616 2.1968 2.1968 2.1998 2.1998 2.2446 2.2446 2.2575 2.2575 2.2593 2.2593 2.7983 2.7983 2.8039 2.8039 2.9134 2.9134 2.9580 2.9580 3.1135 3.1135 3.2986 3.2986 3.3081 3.3081 3.3931 3.3931 3.6854 3.6854 3.6876 3.6876 3.6919 3.6919 7.7920 7.7920 8.8714 8.8714 9.4120 9.4120 9.4198 9.4198 9.5971 9.5971 11.6468 11.6468 11.7702 11.7702 11.7796 11.7796 12.4987 12.4987 12.9867 12.9867 13.4014 13.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4678 ( 23592 PWs) bands (ev): -39.3523 -39.3523 -39.3290 -39.3290 -39.3290 -39.3290 -39.3191 -39.3191 -39.3103 -39.3103 -39.2905 -39.2905 -39.2905 -39.2905 -39.2815 -39.2815 -38.9399 -38.9399 -38.9260 -38.9260 -38.8855 -38.8855 -38.8743 -38.8743 -12.3079 -12.3079 -12.1837 -12.1837 -11.9783 -11.9783 -11.9772 -11.9772 -11.9669 -11.9669 -11.9241 -11.9241 -11.9060 -11.9060 -11.9048 -11.9048 -0.8739 -0.8739 -0.8105 -0.8105 -0.7584 -0.7584 -0.7404 -0.7404 -0.5924 -0.5924 -0.5276 -0.5276 -0.5206 -0.5206 -0.4959 -0.4959 -0.4492 -0.4492 -0.4392 -0.4392 -0.2297 -0.2297 0.0643 0.0643 0.6497 0.6497 0.6514 0.6514 1.2749 1.2749 1.5452 1.5452 1.7257 1.7257 1.7278 1.7278 2.1990 2.1990 2.2001 2.2001 2.4295 2.4295 2.4332 2.4332 2.4337 2.4337 2.9084 2.9084 2.9569 2.9569 2.9604 2.9604 3.0659 3.0659 3.2879 3.2879 3.2963 3.2963 3.3196 3.3196 3.3236 3.3236 3.5863 3.5863 3.5984 3.5984 3.5989 3.5989 8.4104 8.4104 9.0601 9.0601 9.9002 9.9002 10.2350 10.2350 10.2422 10.2422 11.3105 11.3105 12.3158 12.3158 12.3252 12.3252 12.3480 12.3480 13.0667 13.0668 13.4555 13.4560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7018 ( 23508 PWs) bands (ev): -39.3313 -39.3313 -39.3313 -39.3313 -39.3102 -39.3102 -39.3102 -39.3102 -39.3093 -39.3093 -39.3093 -39.3093 -39.3003 -39.3003 -39.3003 -39.3003 -38.9127 -38.9127 -38.9127 -38.9127 -38.9002 -38.9002 -38.9002 -38.9002 -12.2471 -12.2471 -12.2471 -12.2471 -11.9765 -11.9765 -11.9765 -11.9765 -11.9416 -11.9416 -11.9416 -11.9416 -11.9035 -11.9035 -11.9035 -11.9035 -0.8391 -0.8391 -0.8391 -0.8391 -0.7446 -0.7446 -0.7446 -0.7446 -0.5556 -0.5556 -0.5556 -0.5556 -0.4974 -0.4974 -0.4974 -0.4974 -0.4669 -0.4669 -0.4669 -0.4669 -0.1125 -0.1125 -0.1125 -0.1125 0.5423 0.5423 0.5423 0.5423 1.3510 1.3510 1.3510 1.3510 1.6203 1.6203 1.6203 1.6203 2.1999 2.1999 2.1999 2.1999 2.5773 2.5773 2.5773 2.5773 2.6585 2.6585 2.6585 2.6585 3.0247 3.0247 3.0247 3.0247 3.2009 3.2009 3.2009 3.2009 3.2687 3.2687 3.2687 3.2687 3.5237 3.5237 3.5237 3.5237 3.5404 3.5404 3.5404 3.5404 8.9335 8.9335 8.9335 8.9335 10.4622 10.4622 10.4622 10.4622 10.7866 10.7866 10.7866 10.7866 12.8062 12.8062 12.8063 12.8063 13.0139 13.0139 13.0139 13.0139 13.3768 13.3768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 23628 PWs) bands (ev): -39.3699 -39.3699 -39.3521 -39.3521 -39.3468 -39.3468 -39.3395 -39.3395 -39.2866 -39.2866 -39.2738 -39.2738 -39.2698 -39.2698 -39.2637 -39.2637 -38.9645 -38.9645 -38.9536 -38.9536 -38.8567 -38.8567 -38.8497 -38.8497 -12.3365 -12.3365 -12.1591 -12.1591 -12.0131 -12.0131 -11.9714 -11.9714 -11.9395 -11.9395 -11.9309 -11.9309 -11.9213 -11.9213 -11.9151 -11.9151 -0.8753 -0.8753 -0.7988 -0.7988 -0.7918 -0.7918 -0.7681 -0.7681 -0.6055 -0.6055 -0.5426 -0.5426 -0.5100 -0.5100 -0.4747 -0.4747 -0.4638 -0.4638 -0.4147 -0.4147 -0.1529 -0.1529 0.2996 0.2996 1.1061 1.1061 1.2205 1.2205 1.5809 1.5809 1.6738 1.6738 1.8791 1.8791 1.9273 1.9273 2.1380 2.1380 2.1649 2.1649 2.3130 2.3130 2.3595 2.3595 2.4649 2.4649 2.4819 2.4819 2.7122 2.7122 2.7389 2.7389 2.7556 2.7556 3.0455 3.0455 3.1083 3.1083 3.1446 3.1446 3.4490 3.4490 3.5319 3.5319 3.7095 3.7095 3.7213 3.7213 7.8467 7.8467 9.1823 9.1823 9.2009 9.2009 9.3818 9.3818 9.3937 9.3937 10.9321 10.9321 11.1369 11.1369 11.3458 11.3458 13.0446 13.0446 13.5101 13.5102 13.5627 13.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2339 ( 23602 PWs) bands (ev): -39.3643 -39.3643 -39.3469 -39.3469 -39.3417 -39.3417 -39.3345 -39.3345 -39.2921 -39.2921 -39.2790 -39.2790 -39.2749 -39.2749 -39.2688 -39.2688 -38.9573 -38.9573 -38.9467 -38.9467 -38.8639 -38.8639 -38.8567 -38.8567 -12.3225 -12.3225 -12.1655 -12.1655 -12.0113 -12.0113 -11.9701 -11.9701 -11.9501 -11.9501 -11.9250 -11.9250 -11.9196 -11.9196 -11.9113 -11.9113 -0.8814 -0.8814 -0.8032 -0.8032 -0.7891 -0.7891 -0.7580 -0.7580 -0.6065 -0.6065 -0.5436 -0.5436 -0.5124 -0.5124 -0.4722 -0.4722 -0.4512 -0.4512 -0.4233 -0.4233 -0.1641 -0.1641 0.2422 0.2422 0.9750 0.9750 1.0257 1.0257 1.4752 1.4752 1.6497 1.6497 1.7166 1.7166 1.9006 1.9006 2.2214 2.2214 2.2490 2.2490 2.3243 2.3243 2.3258 2.3258 2.4033 2.4033 2.7322 2.7322 2.7822 2.7822 2.7964 2.7964 2.8583 2.8583 2.9936 2.9936 3.1417 3.1417 3.2056 3.2056 3.4037 3.4037 3.5006 3.5006 3.6758 3.6758 3.7271 3.7271 8.0901 8.0901 9.2412 9.2412 9.3881 9.3881 9.6824 9.6824 9.7150 9.7150 11.1561 11.1561 11.3592 11.3592 11.4260 11.4260 12.8199 12.8200 13.0871 13.0871 13.4910 13.4912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4678 ( 23574 PWs) bands (ev): -39.3491 -39.3491 -39.3328 -39.3328 -39.3277 -39.3277 -39.3208 -39.3208 -39.3071 -39.3071 -39.2933 -39.2933 -39.2889 -39.2889 -39.2826 -39.2826 -38.9377 -38.9377 -38.9279 -38.9279 -38.8838 -38.8838 -38.8759 -38.8759 -12.2848 -12.2848 -12.1907 -12.1907 -12.0027 -12.0027 -11.9673 -11.9673 -11.9619 -11.9619 -11.9268 -11.9268 -11.9162 -11.9162 -11.9020 -11.9020 -0.8830 -0.8830 -0.8245 -0.8245 -0.7764 -0.7764 -0.7418 -0.7418 -0.6007 -0.6007 -0.5577 -0.5577 -0.5090 -0.5090 -0.4871 -0.4871 -0.4510 -0.4510 -0.4232 -0.4232 -0.1359 -0.1359 0.1130 0.1130 0.7699 0.7699 0.8029 0.8029 1.1831 1.1831 1.4720 1.4720 1.4889 1.4889 1.9327 1.9327 2.2564 2.2564 2.2942 2.2942 2.3904 2.3904 2.4936 2.4936 2.5290 2.5290 2.7833 2.7833 2.8664 2.8664 2.9336 2.9336 2.9447 2.9447 3.0583 3.0583 3.1332 3.1332 3.3440 3.3440 3.4199 3.4199 3.4430 3.4430 3.5806 3.5806 3.6778 3.6778 8.6576 8.6576 9.3775 9.3775 9.7765 9.7765 10.4266 10.4266 10.5001 10.5001 11.1261 11.1261 11.7345 11.7345 11.9441 11.9441 12.5435 12.5435 13.1443 13.1443 13.4222 13.4222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7018 ( 23630 PWs) bands (ev): -39.3288 -39.3288 -39.3287 -39.3287 -39.3128 -39.3128 -39.3121 -39.3121 -39.3098 -39.3098 -39.3091 -39.3091 -39.3006 -39.3006 -39.3006 -39.3006 -38.9108 -38.9108 -38.9108 -38.9108 -38.9020 -38.9020 -38.9020 -38.9020 -12.2354 -12.2354 -12.2351 -12.2351 -11.9926 -11.9926 -11.9713 -11.9713 -11.9658 -11.9658 -11.9284 -11.9284 -11.9144 -11.9144 -11.8979 -11.8979 -0.8757 -0.8757 -0.8402 -0.8402 -0.7720 -0.7720 -0.7336 -0.7336 -0.5961 -0.5961 -0.5638 -0.5638 -0.5158 -0.5158 -0.4927 -0.4927 -0.4678 -0.4678 -0.4153 -0.4153 -0.0686 -0.0686 0.0173 0.0173 0.6682 0.6682 0.7335 0.7335 1.0435 1.0435 1.3806 1.3806 1.4036 1.4036 1.9657 1.9657 2.2255 2.2255 2.3168 2.3168 2.3736 2.3736 2.5193 2.5193 2.6649 2.6649 2.8072 2.8072 2.8979 2.8979 3.0179 3.0179 3.0499 3.0499 3.1108 3.1108 3.1136 3.1136 3.3094 3.3094 3.3604 3.3604 3.5157 3.5157 3.5840 3.5840 3.5883 3.5883 9.1543 9.1543 9.2459 9.2459 10.2897 10.2897 10.4700 10.4700 10.9289 10.9289 11.0370 11.0370 12.1632 12.1632 12.4223 12.4223 12.7300 12.7300 13.1887 13.1887 13.5600 13.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 23600 PWs) bands (ev): -39.3612 -39.3612 -39.3612 -39.3612 -39.3432 -39.3432 -39.3432 -39.3432 -39.2801 -39.2801 -39.2801 -39.2801 -39.2667 -39.2667 -39.2667 -39.2667 -38.9589 -38.9589 -38.9589 -38.9589 -38.8531 -38.8531 -38.8531 -38.8531 -12.2555 -12.2555 -12.2555 -12.2555 -11.9764 -11.9764 -11.9764 -11.9764 -11.9466 -11.9466 -11.9466 -11.9466 -11.9164 -11.9164 -11.9164 -11.9164 -0.8340 -0.8340 -0.8340 -0.8340 -0.7891 -0.7891 -0.7891 -0.7891 -0.5698 -0.5698 -0.5698 -0.5698 -0.5028 -0.5028 -0.5028 -0.5028 -0.4375 -0.4375 -0.4375 -0.4375 0.1360 0.1360 0.1360 0.1360 1.2796 1.2796 1.2796 1.2796 1.4499 1.4499 1.4499 1.4499 2.1063 2.1063 2.1063 2.1063 2.2620 2.2620 2.2620 2.2620 2.3202 2.3202 2.3202 2.3202 2.5316 2.5316 2.5316 2.5316 2.5942 2.5942 2.5942 2.5942 2.8338 2.8338 2.8338 2.8338 2.8603 2.8603 2.8603 2.8603 3.4785 3.4785 3.4785 3.4785 3.6571 3.6571 3.6571 3.6571 8.5398 8.5398 8.5398 8.5398 10.0610 10.0610 10.0610 10.0610 10.2103 10.2103 10.2103 10.2103 10.3134 10.3134 10.3134 10.3134 13.6097 13.6097 13.6098 13.6098 13.9335 13.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2339 ( 23572 PWs) bands (ev): -39.3558 -39.3558 -39.3558 -39.3558 -39.3382 -39.3382 -39.3382 -39.3382 -39.2855 -39.2855 -39.2855 -39.2855 -39.2717 -39.2717 -39.2717 -39.2717 -38.9519 -38.9519 -38.9519 -38.9519 -38.8603 -38.8603 -38.8603 -38.8603 -12.2478 -12.2478 -12.2478 -12.2478 -11.9820 -11.9820 -11.9820 -11.9820 -11.9450 -11.9450 -11.9450 -11.9450 -11.9145 -11.9145 -11.9145 -11.9145 -0.8466 -0.8466 -0.8466 -0.8466 -0.7793 -0.7793 -0.7793 -0.7793 -0.5768 -0.5768 -0.5768 -0.5768 -0.4976 -0.4976 -0.4976 -0.4976 -0.4363 -0.4363 -0.4363 -0.4363 0.1030 0.1030 0.1030 0.1030 1.1957 1.1957 1.1957 1.1957 1.3022 1.3022 1.3022 1.3022 1.9745 1.9745 1.9745 1.9745 2.3002 2.3002 2.3002 2.3002 2.3730 2.3730 2.3730 2.3730 2.5903 2.5903 2.5903 2.5903 2.6798 2.6798 2.6798 2.6798 2.8462 2.8462 2.8462 2.8462 2.9047 2.9047 2.9047 2.9047 3.5428 3.5428 3.5428 3.5428 3.6195 3.6195 3.6195 3.6195 8.7157 8.7157 8.7157 8.7157 10.2485 10.2485 10.2485 10.2485 10.4565 10.4565 10.4565 10.4565 10.4830 10.4830 10.4830 10.4830 13.2581 13.2581 13.2581 13.2581 13.8974 13.8974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4678 ( 23626 PWs) bands (ev): -39.3413 -39.3413 -39.3413 -39.3413 -39.3245 -39.3245 -39.3245 -39.3245 -39.3001 -39.3001 -39.3001 -39.3001 -39.2855 -39.2855 -39.2855 -39.2855 -38.9327 -38.9327 -38.9327 -38.9327 -38.8798 -38.8798 -38.8798 -38.8798 -12.2310 -12.2310 -12.2310 -12.2310 -11.9948 -11.9948 -11.9948 -11.9948 -11.9419 -11.9419 -11.9419 -11.9419 -11.9102 -11.9102 -11.9102 -11.9102 -0.8690 -0.8690 -0.8690 -0.8690 -0.7629 -0.7629 -0.7629 -0.7629 -0.5873 -0.5873 -0.5873 -0.5873 -0.5007 -0.5007 -0.5007 -0.5007 -0.4327 -0.4327 -0.4327 -0.4327 0.0578 0.0578 0.0578 0.0578 1.0753 1.0753 1.0753 1.0753 1.0829 1.0829 1.0829 1.0829 1.6299 1.6299 1.6299 1.6299 2.4513 2.4513 2.4513 2.4513 2.5118 2.5118 2.5118 2.5118 2.6885 2.6885 2.6885 2.6885 2.7435 2.7435 2.7435 2.7435 2.8748 2.8748 2.8748 2.8748 3.0376 3.0376 3.0376 3.0376 3.5230 3.5230 3.5230 3.5230 3.6027 3.6027 3.6027 3.6027 9.1802 9.1802 9.1802 9.1802 10.3366 10.3366 10.3366 10.3366 11.0087 11.0087 11.0087 11.0087 11.1694 11.1694 11.1694 11.1694 12.8911 12.8911 12.8912 12.8912 13.7816 13.7816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7018 ( 23632 PWs) bands (ev): -39.3248 -39.3248 -39.3248 -39.3248 -39.3166 -39.3166 -39.3166 -39.3166 -39.3091 -39.3091 -39.3091 -39.3091 -39.3009 -39.3009 -39.3009 -39.3009 -38.9064 -38.9064 -38.9064 -38.9064 -38.9063 -38.9063 -38.9063 -38.9063 -12.2218 -12.2218 -12.2218 -12.2218 -12.0023 -12.0023 -12.0023 -12.0023 -11.9403 -11.9403 -11.9403 -11.9403 -11.9078 -11.9078 -11.9078 -11.9078 -0.8796 -0.8796 -0.8796 -0.8796 -0.7553 -0.7553 -0.7553 -0.7553 -0.5918 -0.5918 -0.5918 -0.5918 -0.5079 -0.5079 -0.5079 -0.5079 -0.4322 -0.4322 -0.4322 -0.4322 0.0486 0.0486 0.0486 0.0486 0.9883 0.9883 0.9883 0.9883 1.0422 1.0422 1.0422 1.0422 1.4587 1.4587 1.4587 1.4587 2.5350 2.5350 2.5350 2.5350 2.5903 2.5903 2.5903 2.5903 2.6644 2.6644 2.6644 2.6644 2.7936 2.7936 2.7936 2.7936 2.9545 2.9545 2.9545 2.9545 3.0584 3.0584 3.0584 3.0584 3.4545 3.4545 3.4545 3.4545 3.6177 3.6177 3.6177 3.6177 9.5847 9.5847 9.5847 9.5847 10.1412 10.1412 10.1412 10.1412 11.4136 11.4136 11.4136 11.4136 11.6730 11.6730 11.6730 11.6730 12.8899 12.8899 12.8899 12.8899 13.6223 13.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 23592 PWs) bands (ev): -39.3668 -39.3668 -39.3520 -39.3520 -39.3487 -39.3487 -39.3414 -39.3414 -39.2841 -39.2841 -39.2736 -39.2736 -39.2708 -39.2708 -39.2650 -39.2650 -38.9628 -38.9628 -38.9551 -38.9551 -38.8556 -38.8556 -38.8506 -38.8506 -12.3077 -12.3077 -12.1664 -12.1664 -12.0556 -12.0556 -11.9742 -11.9742 -11.9378 -11.9378 -11.9279 -11.9279 -11.9132 -11.9132 -11.9071 -11.9071 -0.8629 -0.8629 -0.8120 -0.8120 -0.7970 -0.7970 -0.7699 -0.7699 -0.5967 -0.5967 -0.5382 -0.5382 -0.5109 -0.5109 -0.4851 -0.4851 -0.4690 -0.4690 -0.4309 -0.4309 -0.0156 -0.0156 0.3418 0.3418 1.1572 1.1572 1.2707 1.2707 1.5028 1.5028 1.7075 1.7075 1.8167 1.8167 2.0501 2.0501 2.1326 2.1326 2.1832 2.1832 2.3324 2.3324 2.4216 2.4216 2.4600 2.4600 2.5286 2.5286 2.5711 2.5711 2.6506 2.6506 2.8318 2.8318 2.8834 2.8834 3.0873 3.0873 3.2310 3.2310 3.3430 3.3430 3.3637 3.3637 3.5469 3.5469 3.6404 3.6404 8.1068 8.1068 9.0328 9.0328 9.4103 9.4103 9.5956 9.5956 9.8919 9.8919 10.5125 10.5125 11.1354 11.1354 11.3613 11.3613 13.1199 13.1199 13.5742 13.5742 13.5809 13.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2339 ( 23600 PWs) bands (ev): -39.3613 -39.3613 -39.3468 -39.3468 -39.3437 -39.3437 -39.3363 -39.3363 -39.2896 -39.2896 -39.2789 -39.2789 -39.2759 -39.2759 -39.2701 -39.2701 -38.9557 -38.9557 -38.9482 -38.9482 -38.8628 -38.8628 -38.8577 -38.8577 -12.2954 -12.2954 -12.1714 -12.1714 -12.0450 -12.0450 -11.9745 -11.9745 -11.9483 -11.9483 -11.9221 -11.9221 -11.9199 -11.9199 -11.9020 -11.9020 -0.8726 -0.8726 -0.8177 -0.8177 -0.7895 -0.7895 -0.7684 -0.7684 -0.6015 -0.6015 -0.5383 -0.5383 -0.5192 -0.5192 -0.4786 -0.4786 -0.4605 -0.4605 -0.4358 -0.4358 -0.0307 -0.0307 0.2824 0.2824 1.0592 1.0592 1.0810 1.0810 1.4993 1.4993 1.6021 1.6021 1.6719 1.6719 1.9375 1.9375 2.2051 2.2051 2.2879 2.2879 2.2930 2.2930 2.4309 2.4309 2.4831 2.4831 2.6532 2.6532 2.6702 2.6702 2.7265 2.7265 2.8619 2.8619 2.9040 2.9040 3.1792 3.1792 3.1970 3.1970 3.3279 3.3279 3.3446 3.3446 3.5028 3.5028 3.6987 3.6987 8.3294 8.3294 9.1781 9.1781 9.7166 9.7166 9.7393 9.7393 10.1382 10.1382 10.7564 10.7564 11.2690 11.2690 11.5319 11.5319 12.8125 12.8125 13.1668 13.1668 13.3788 13.3788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4678 ( 23627 PWs) bands (ev): -39.3463 -39.3463 -39.3325 -39.3325 -39.3301 -39.3301 -39.3228 -39.3228 -39.3043 -39.3043 -39.2932 -39.2932 -39.2897 -39.2897 -39.2838 -39.2838 -38.9362 -38.9362 -38.9293 -38.9293 -38.8826 -38.8826 -38.8770 -38.8770 -12.2631 -12.2631 -12.1894 -12.1894 -12.0176 -12.0176 -11.9732 -11.9732 -11.9657 -11.9657 -11.9409 -11.9409 -11.9094 -11.9094 -11.8965 -11.8965 -0.8838 -0.8838 -0.8368 -0.8368 -0.7787 -0.7787 -0.7629 -0.7629 -0.6118 -0.6118 -0.5495 -0.5495 -0.5261 -0.5261 -0.4843 -0.4843 -0.4579 -0.4579 -0.4295 -0.4295 -0.0189 -0.0189 0.1613 0.1613 0.8770 0.8770 0.9272 0.9272 1.2416 1.2416 1.2700 1.2700 1.6695 1.6695 1.8467 1.8467 2.2391 2.2391 2.2712 2.2712 2.4355 2.4355 2.4627 2.4627 2.6130 2.6130 2.7551 2.7551 2.7755 2.7755 2.8121 2.8121 2.8918 2.8918 2.9585 2.9585 3.2246 3.2246 3.2731 3.2731 3.3269 3.3269 3.3634 3.3634 3.4700 3.4700 3.7062 3.7062 8.8794 8.8794 9.5328 9.5328 9.9093 9.9093 10.5266 10.5266 10.7724 10.7724 11.1105 11.1105 11.3956 11.3956 11.9231 11.9231 12.5092 12.5092 13.0742 13.0742 13.2902 13.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7018 ( 23606 PWs) bands (ev): -39.3264 -39.3264 -39.3264 -39.3264 -39.3129 -39.3129 -39.3129 -39.3129 -39.3112 -39.3112 -39.3112 -39.3112 -39.3009 -39.3009 -39.3009 -39.3009 -38.9095 -38.9095 -38.9095 -38.9095 -38.9032 -38.9032 -38.9032 -38.9032 -12.2228 -12.2228 -12.2227 -12.2227 -11.9858 -11.9858 -11.9855 -11.9855 -11.9651 -11.9651 -11.9643 -11.9643 -11.8996 -11.8996 -11.8984 -11.8984 -0.8833 -0.8833 -0.8520 -0.8520 -0.7765 -0.7765 -0.7574 -0.7574 -0.6216 -0.6216 -0.5598 -0.5598 -0.5215 -0.5215 -0.4923 -0.4923 -0.4643 -0.4643 -0.4239 -0.4239 0.0397 0.0397 0.0725 0.0725 0.8483 0.8483 0.8499 0.8499 1.1001 1.1001 1.1015 1.1015 1.7490 1.7490 1.7500 1.7500 2.2375 2.2375 2.2538 2.2538 2.4439 2.4439 2.4491 2.4491 2.7881 2.7881 2.7925 2.7925 2.8278 2.8278 2.8365 2.8365 2.9346 2.9346 2.9366 2.9366 3.2384 3.2384 3.2433 3.2433 3.3389 3.3389 3.3576 3.3576 3.6087 3.6087 3.6107 3.6107 9.4441 9.4441 9.4475 9.4475 10.3987 10.3987 10.3991 10.3991 11.1269 11.1269 11.1270 11.1270 11.9832 11.9832 11.9837 11.9837 12.9912 12.9912 12.9914 12.9914 13.4643 13.4644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 23622 PWs) bands (ev): -39.3591 -39.3591 -39.3591 -39.3591 -39.3456 -39.3456 -39.3456 -39.3456 -39.2784 -39.2784 -39.2784 -39.2784 -39.2681 -39.2681 -39.2681 -39.2681 -38.9589 -38.9589 -38.9589 -38.9589 -38.8531 -38.8531 -38.8531 -38.8531 -12.2341 -12.2341 -12.2341 -12.2341 -12.0341 -12.0341 -12.0337 -12.0337 -11.9182 -11.9182 -11.9179 -11.9179 -11.9106 -11.9106 -11.9104 -11.9104 -0.8364 -0.8364 -0.8348 -0.8348 -0.7981 -0.7981 -0.7803 -0.7803 -0.5766 -0.5766 -0.5529 -0.5529 -0.5078 -0.5078 -0.4966 -0.4966 -0.4623 -0.4623 -0.4494 -0.4494 0.2485 0.2485 0.2546 0.2546 1.3380 1.3380 1.3388 1.3388 1.4348 1.4348 1.4392 1.4392 2.0120 2.0120 2.0154 2.0154 2.1771 2.1771 2.1799 2.1799 2.3753 2.3753 2.3768 2.3768 2.5522 2.5522 2.5528 2.5528 2.6577 2.6577 2.6712 2.6712 2.7689 2.7689 2.7691 2.7691 2.9507 2.9507 2.9605 2.9605 3.3394 3.3394 3.3465 3.3465 3.4791 3.4791 3.4812 3.4812 8.6059 8.6059 8.6060 8.6060 9.8983 9.8983 9.8990 9.8990 10.4748 10.4748 10.4809 10.4809 10.7350 10.7350 10.7388 10.7388 13.6205 13.6205 13.6210 13.6210 13.9698 13.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2339 ( 23590 PWs) bands (ev): -39.3538 -39.3538 -39.3538 -39.3538 -39.3406 -39.3406 -39.3406 -39.3406 -39.2838 -39.2838 -39.2838 -39.2838 -39.2732 -39.2732 -39.2732 -39.2732 -38.9519 -38.9519 -38.9519 -38.9519 -38.8602 -38.8602 -38.8602 -38.8602 -12.2280 -12.2280 -12.2279 -12.2279 -12.0284 -12.0284 -12.0280 -12.0280 -11.9287 -11.9287 -11.9286 -11.9286 -11.9064 -11.9064 -11.9058 -11.9058 -0.8492 -0.8492 -0.8411 -0.8411 -0.7939 -0.7939 -0.7791 -0.7791 -0.5898 -0.5898 -0.5567 -0.5567 -0.5082 -0.5082 -0.4886 -0.4886 -0.4638 -0.4638 -0.4465 -0.4465 0.2068 0.2068 0.2157 0.2157 1.2185 1.2185 1.2226 1.2226 1.3701 1.3701 1.3761 1.3761 1.9077 1.9077 1.9159 1.9159 2.2329 2.2329 2.2348 2.2348 2.3898 2.3898 2.3901 2.3901 2.5705 2.5705 2.5810 2.5810 2.6770 2.6770 2.6851 2.6851 2.8286 2.8286 2.8321 2.8321 2.9937 2.9937 2.9994 2.9994 3.3453 3.3453 3.3502 3.3502 3.5198 3.5198 3.5219 3.5219 8.7965 8.7965 8.7967 8.7967 10.1905 10.1905 10.1911 10.1911 10.5853 10.5853 10.5902 10.5902 10.9178 10.9178 10.9203 10.9203 13.1226 13.1227 13.1232 13.1232 13.9612 13.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4678 ( 23642 PWs) bands (ev): -39.3393 -39.3393 -39.3393 -39.3393 -39.3270 -39.3270 -39.3270 -39.3270 -39.2983 -39.2983 -39.2983 -39.2983 -39.2869 -39.2869 -39.2869 -39.2869 -38.9327 -38.9327 -38.9327 -38.9327 -38.8798 -38.8798 -38.8798 -38.8798 -12.2152 -12.2152 -12.2151 -12.2151 -12.0129 -12.0129 -12.0125 -12.0125 -11.9511 -11.9511 -11.9508 -11.9508 -11.9011 -11.9011 -11.9004 -11.9004 -0.8743 -0.8743 -0.8565 -0.8565 -0.7891 -0.7891 -0.7750 -0.7750 -0.6142 -0.6142 -0.5630 -0.5630 -0.5152 -0.5152 -0.4897 -0.4897 -0.4610 -0.4610 -0.4411 -0.4411 0.1389 0.1389 0.1554 0.1554 1.0712 1.0712 1.0801 1.0801 1.2534 1.2534 1.2584 1.2584 1.6388 1.6388 1.6472 1.6472 2.3409 2.3409 2.3538 2.3538 2.4211 2.4211 2.4243 2.4243 2.5741 2.5741 2.5749 2.5749 2.7657 2.7657 2.7696 2.7696 2.9538 2.9538 2.9713 2.9713 3.0450 3.0450 3.0550 3.0550 3.3147 3.3147 3.3301 3.3301 3.5964 3.5964 3.5999 3.5999 9.3052 9.3052 9.3055 9.3055 10.5951 10.5951 10.5989 10.5989 10.9040 10.9040 10.9049 10.9049 11.3929 11.3929 11.3931 11.3931 12.7021 12.7022 12.7022 12.7022 13.8464 13.8487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7018 ( 23640 PWs) bands (ev): -39.3226 -39.3226 -39.3226 -39.3226 -39.3162 -39.3162 -39.3162 -39.3162 -39.3114 -39.3114 -39.3114 -39.3114 -39.3013 -39.3013 -39.3013 -39.3013 -38.9063 -38.9063 -38.9063 -38.9063 -38.9063 -38.9063 -38.9063 -38.9063 -12.2085 -12.2085 -12.2085 -12.2085 -11.9983 -11.9983 -11.9981 -11.9981 -11.9692 -11.9692 -11.9686 -11.9686 -11.8988 -11.8988 -11.8980 -11.8980 -0.8870 -0.8870 -0.8653 -0.8653 -0.7880 -0.7880 -0.7717 -0.7717 -0.6270 -0.6270 -0.5685 -0.5685 -0.5170 -0.5170 -0.4967 -0.4967 -0.4588 -0.4588 -0.4416 -0.4416 0.1144 0.1144 0.1355 0.1355 1.0205 1.0205 1.0316 1.0316 1.2257 1.2257 1.2281 1.2281 1.4744 1.4744 1.4807 1.4807 2.4043 2.4043 2.4269 2.4269 2.4544 2.4544 2.4545 2.4545 2.5710 2.5710 2.5720 2.5720 2.7803 2.7803 2.7909 2.7909 3.0003 3.0003 3.0129 3.0129 3.0374 3.0374 3.0566 3.0566 3.3513 3.3513 3.3732 3.3732 3.6102 3.6102 3.6124 3.6124 9.7836 9.7836 9.7837 9.7837 10.3000 10.3000 10.3030 10.3030 11.4514 11.4514 11.4534 11.4534 11.5983 11.5983 11.5997 11.5997 12.8529 12.8529 12.8530 12.8530 13.5205 13.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 23560 PWs) bands (ev): -39.3558 -39.3558 -39.3558 -39.3558 -39.3492 -39.3492 -39.3492 -39.3492 -39.2760 -39.2760 -39.2760 -39.2760 -39.2704 -39.2704 -39.2704 -39.2704 -38.9588 -38.9588 -38.9588 -38.9588 -38.8530 -38.8530 -38.8530 -38.8530 -12.2028 -12.2028 -12.2028 -12.2028 -12.0830 -12.0830 -12.0830 -12.0830 -11.9090 -11.9090 -11.9090 -11.9090 -11.9033 -11.9033 -11.9033 -11.9033 -0.8359 -0.8359 -0.8359 -0.8359 -0.7911 -0.7911 -0.7911 -0.7911 -0.5624 -0.5624 -0.5624 -0.5624 -0.4990 -0.4990 -0.4990 -0.4990 -0.4702 -0.4702 -0.4702 -0.4702 0.3830 0.3830 0.3830 0.3830 1.3056 1.3056 1.3056 1.3056 1.6661 1.6661 1.6661 1.6661 1.6855 1.6855 1.6855 1.6855 2.1734 2.1734 2.1734 2.1734 2.4019 2.4019 2.4019 2.4019 2.5751 2.5751 2.5751 2.5751 2.7466 2.7466 2.7466 2.7466 2.8423 2.8423 2.8423 2.8423 3.0673 3.0673 3.0673 3.0673 3.0904 3.0904 3.0904 3.0904 3.2774 3.2774 3.2774 3.2774 8.6572 8.6572 8.6572 8.6572 9.8612 9.8612 9.8612 9.8612 10.7936 10.7936 10.7936 10.7936 11.0645 11.0645 11.0645 11.0645 13.5956 13.5956 13.5956 13.5956 14.1081 14.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2339 ( 23620 PWs) bands (ev): -39.3505 -39.3505 -39.3505 -39.3505 -39.3442 -39.3442 -39.3442 -39.3442 -39.2813 -39.2813 -39.2813 -39.2813 -39.2755 -39.2755 -39.2755 -39.2755 -38.9518 -38.9518 -38.9518 -38.9518 -38.8602 -38.8602 -38.8602 -38.8602 -12.2003 -12.2003 -12.2003 -12.2003 -12.0708 -12.0708 -12.0708 -12.0708 -11.9200 -11.9200 -11.9200 -11.9200 -11.9013 -11.9013 -11.9013 -11.9013 -0.8414 -0.8414 -0.8414 -0.8414 -0.7962 -0.7962 -0.7962 -0.7962 -0.5749 -0.5749 -0.5749 -0.5749 -0.4948 -0.4948 -0.4948 -0.4948 -0.4690 -0.4690 -0.4690 -0.4690 0.3232 0.3232 0.3232 0.3232 1.2594 1.2594 1.2594 1.2594 1.5587 1.5587 1.5587 1.5587 1.6518 1.6518 1.6518 1.6518 2.2756 2.2756 2.2756 2.2756 2.3130 2.3130 2.3130 2.3130 2.6384 2.6384 2.6384 2.6384 2.7062 2.7062 2.7062 2.7062 2.8345 2.8345 2.8345 2.8345 3.0853 3.0853 3.0853 3.0853 3.1322 3.1322 3.1322 3.1322 3.3783 3.3783 3.3783 3.3783 8.8644 8.8644 8.8644 8.8644 10.1598 10.1598 10.1598 10.1598 10.9282 10.9282 10.9282 10.9282 11.2062 11.2062 11.2062 11.2062 12.9105 12.9105 12.9105 12.9105 14.1289 14.1289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4678 ( 23604 PWs) bands (ev): -39.3358 -39.3358 -39.3358 -39.3358 -39.3308 -39.3308 -39.3308 -39.3308 -39.2959 -39.2959 -39.2959 -39.2959 -39.2889 -39.2889 -39.2889 -39.2889 -38.9326 -38.9326 -38.9326 -38.9326 -38.8797 -38.8797 -38.8797 -38.8797 -12.1954 -12.1954 -12.1954 -12.1954 -12.0379 -12.0379 -12.0379 -12.0379 -11.9507 -11.9507 -11.9507 -11.9507 -11.8973 -11.8973 -11.8973 -11.8973 -0.8583 -0.8583 -0.8583 -0.8583 -0.8038 -0.8038 -0.8038 -0.8038 -0.5977 -0.5977 -0.5977 -0.5977 -0.4892 -0.4892 -0.4892 -0.4892 -0.4717 -0.4717 -0.4717 -0.4717 0.2219 0.2219 0.2219 0.2219 1.2429 1.2429 1.2429 1.2429 1.3912 1.3912 1.3912 1.3912 1.5297 1.5297 1.5297 1.5297 2.2379 2.2379 2.2379 2.2379 2.4327 2.4327 2.4327 2.4327 2.5465 2.5465 2.5465 2.5465 2.5696 2.5696 2.5696 2.5696 3.0731 3.0731 3.0731 3.0731 3.1028 3.1028 3.1028 3.1028 3.1723 3.1723 3.1723 3.1723 3.5349 3.5349 3.5349 3.5349 9.4222 9.4222 9.4222 9.4222 10.8706 10.8706 10.8706 10.8706 10.9439 10.9439 10.9439 10.9439 11.5043 11.5043 11.5043 11.5043 12.4818 12.4818 12.4818 12.4818 14.1693 14.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7018 ( 23648 PWs) bands (ev): -39.3182 -39.3182 -39.3182 -39.3182 -39.3159 -39.3159 -39.3159 -39.3159 -39.3159 -39.3159 -39.3159 -39.3159 -39.3016 -39.3016 -39.3016 -39.3016 -38.9062 -38.9062 -38.9062 -38.9062 -38.9062 -38.9062 -38.9062 -38.9062 -12.1929 -12.1929 -12.1929 -12.1929 -11.9949 -11.9949 -11.9949 -11.9949 -11.9926 -11.9926 -11.9926 -11.9926 -11.8953 -11.8953 -11.8953 -11.8953 -0.8697 -0.8697 -0.8697 -0.8697 -0.8061 -0.8061 -0.8061 -0.8061 -0.6092 -0.6092 -0.6092 -0.6092 -0.4846 -0.4846 -0.4846 -0.4846 -0.4793 -0.4793 -0.4793 -0.4793 0.1816 0.1816 0.1816 0.1816 1.3129 1.3129 1.3129 1.3129 1.3517 1.3517 1.3517 1.3517 1.3549 1.3549 1.3549 1.3549 2.2992 2.2992 2.2992 2.2992 2.4129 2.4129 2.4129 2.4129 2.4943 2.4943 2.4943 2.4943 2.5073 2.5073 2.5073 2.5073 3.1399 3.1399 3.1399 3.1399 3.1455 3.1455 3.1455 3.1455 3.2303 3.2303 3.2303 3.2303 3.5826 3.5826 3.5826 3.5826 9.9910 9.9910 9.9910 9.9910 10.4868 10.4868 10.4868 10.4868 11.4864 11.4864 11.4864 11.4864 11.4931 11.4931 11.4931 11.4931 12.7535 12.7535 12.7535 12.7535 13.7617 13.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1471 ev ! total energy = -735.99054780 Ry Harris-Foulkes estimate = -735.99054780 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.23618618 Ry hartree contribution = 234.25665901 Ry xc contribution = -199.46967301 Ry ewald contribution = -417.54134762 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Li6ZnO4.save init_run : 21.89s CPU 13.71s WALL ( 1 calls) electrons : 490.59s CPU 324.84s WALL ( 1 calls) Called by init_run: wfcinit : 20.28s CPU 12.73s WALL ( 1 calls) potinit : 0.36s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 387.62s CPU 271.00s WALL ( 12 calls) sum_band : 98.50s CPU 51.05s WALL ( 12 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 13 calls) v_h : 0.04s CPU 0.01s WALL ( 13 calls) v_xc : 0.23s CPU 0.12s WALL ( 13 calls) newd : 4.10s CPU 2.56s WALL ( 13 calls) mix_rho : 0.28s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 3.05s CPU 1.57s WALL ( 600 calls) cegterg : 364.91s CPU 259.05s WALL ( 288 calls) Called by sum_band: sum_band:bec : 4.60s CPU 2.36s WALL ( 288 calls) addusdens : 2.58s CPU 1.81s WALL ( 12 calls) Called by *egterg: h_psi : 271.17s CPU 168.22s WALL ( 1292 calls) s_psi : 18.54s CPU 15.88s WALL ( 1292 calls) g_psi : 0.50s CPU 0.57s WALL ( 980 calls) cdiaghg : 34.14s CPU 34.19s WALL ( 1268 calls) cegterg:over : 15.43s CPU 15.40s WALL ( 980 calls) cegterg:upda : 16.07s CPU 15.82s WALL ( 980 calls) cegterg:last : 5.18s CPU 5.18s WALL ( 288 calls) cdiaghg:chol : 2.03s CPU 2.07s WALL ( 1268 calls) cdiaghg:inve : 1.44s CPU 1.53s WALL ( 1268 calls) cdiaghg:para : 2.69s CPU 2.82s WALL ( 2536 calls) Called by h_psi: h_psi:vloc : 222.40s CPU 130.26s WALL ( 1292 calls) h_psi:vnl : 46.26s CPU 36.13s WALL ( 1292 calls) add_vuspsi : 21.36s CPU 17.11s WALL ( 1292 calls) General routines calbec : 42.74s CPU 28.12s WALL ( 1580 calls) fft : 0.58s CPU 0.28s WALL ( 243 calls) fftw : 274.03s CPU 155.11s WALL ( 476636 calls) Parallel routines fft_scatter : 93.64s CPU 60.59s WALL ( 476879 calls) PWSCF : 8m44.20s CPU 6m 3.18s WALL This run was terminated on: 19:59: 2 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=