Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:59 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 137 64 18 10251 3328 492 Max 138 65 19 10256 3345 497 Sum 4955 2335 657 369105 120179 17789 bravais-lattice index = 14 lattice parameter (alat) = 8.3344 a.u. unit-cell volume = 850.4512 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 871.0000 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)= 8.334448 celldm(2)= 1.028501 celldm(3)= 1.428283 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 1.028501 0.000000 ) a(3) = ( 0.000000 0.000000 1.428283 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.972289 -0.000000 ) b(3) = ( 0.000000 0.000000 0.700141 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Be 4.00 9.01220 Be( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7141416 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7141416 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1750353), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3500706), wk = 0.0069444 k( 4) = ( 0.0000000 0.1620482 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1620482 0.1750353), wk = 0.0277778 k( 6) = ( 0.0000000 0.1620482 -0.3500706), wk = 0.0138889 k( 7) = ( 0.0000000 0.3240963 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3240963 0.1750353), wk = 0.0277778 k( 9) = ( 0.0000000 0.3240963 -0.3500706), wk = 0.0138889 k( 10) = ( 0.0000000 -0.4861445 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.4861445 0.1750353), wk = 0.0138889 k( 12) = ( 0.0000000 -0.4861445 -0.3500706), wk = 0.0069444 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 0.1750353), wk = 0.0277778 k( 15) = ( 0.1666667 -0.0000000 -0.3500706), wk = 0.0138889 k( 16) = ( 0.1666667 0.1620482 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1620482 0.1750353), wk = 0.0277778 k( 18) = ( 0.1666667 0.1620482 -0.3500706), wk = 0.0138889 k( 19) = ( 0.1666667 0.3240963 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3240963 0.1750353), wk = 0.0277778 k( 21) = ( 0.1666667 0.3240963 -0.3500706), wk = 0.0138889 k( 22) = ( 0.1666667 -0.4861445 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4861445 0.1750353), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4861445 -0.3500706), wk = 0.0138889 k( 25) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 -0.0000000 0.1750353), wk = 0.0277778 k( 27) = ( 0.3333333 -0.0000000 -0.3500706), wk = 0.0138889 k( 28) = ( 0.3333333 0.1620482 -0.0000000), wk = 0.0138889 k( 29) = ( 0.3333333 0.1620482 0.1750353), wk = 0.0277778 k( 30) = ( 0.3333333 0.1620482 -0.3500706), wk = 0.0138889 k( 31) = ( 0.3333333 0.3240963 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.3240963 0.1750353), wk = 0.0277778 k( 33) = ( 0.3333333 0.3240963 -0.3500706), wk = 0.0138889 k( 34) = ( 0.3333333 -0.4861445 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.4861445 0.1750353), wk = 0.0277778 k( 36) = ( 0.3333333 -0.4861445 -0.3500706), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 0.1750353), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 -0.3500706), wk = 0.0069444 k( 40) = ( -0.5000000 0.1620482 0.0000000), wk = 0.0138889 k( 41) = ( -0.5000000 0.1620482 0.1750353), wk = 0.0277778 k( 42) = ( -0.5000000 0.1620482 -0.3500706), wk = 0.0138889 k( 43) = ( -0.5000000 0.3240963 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.3240963 0.1750353), wk = 0.0277778 k( 45) = ( -0.5000000 0.3240963 -0.3500706), wk = 0.0138889 k( 46) = ( -0.5000000 -0.4861445 0.0000000), wk = 0.0069444 k( 47) = ( -0.5000000 -0.4861445 0.1750353), wk = 0.0138889 k( 48) = ( -0.5000000 -0.4861445 -0.3500706), wk = 0.0069444 k( 49) = ( -0.1666667 0.1620482 0.0000000), wk = 0.0138889 k( 50) = ( -0.1666667 0.1620482 -0.1750353), wk = 0.0277778 k( 51) = ( -0.1666667 0.1620482 0.3500706), wk = 0.0138889 k( 52) = ( -0.1666667 0.3240963 -0.0000000), wk = 0.0138889 k( 53) = ( -0.1666667 0.3240963 -0.1750353), wk = 0.0277778 k( 54) = ( -0.1666667 0.3240963 0.3500706), wk = 0.0138889 k( 55) = ( -0.3333333 0.1620482 0.0000000), wk = 0.0138889 k( 56) = ( -0.3333333 0.1620482 -0.1750353), wk = 0.0277778 k( 57) = ( -0.3333333 0.1620482 0.3500706), wk = 0.0138889 k( 58) = ( -0.3333333 0.3240963 0.0000000), wk = 0.0138889 k( 59) = ( -0.3333333 0.3240963 -0.1750353), wk = 0.0277778 k( 60) = ( -0.3333333 0.3240963 0.3500706), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 29) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 40) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 41) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 42) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 43) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 47) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 48) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 49) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 50) = ( -0.1666667 0.1666667 -0.2500000), wk = 0.0277778 k( 51) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0138889 k( 52) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 53) = ( -0.1666667 0.3333333 -0.2500000), wk = 0.0277778 k( 54) = ( -0.1666667 0.3333333 0.5000000), wk = 0.0138889 k( 55) = ( -0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 56) = ( -0.3333333 0.1666667 -0.2500000), wk = 0.0277778 k( 57) = ( -0.3333333 0.1666667 0.5000000), wk = 0.0138889 k( 58) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 59) = ( -0.3333333 0.3333333 -0.2500000), wk = 0.0277778 k( 60) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0138889 Dense grid: 369105 G-vectors FFT dimensions: ( 80, 81, 120) Smooth grid: 120179 G-vectors FFT dimensions: ( 54, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 864, 48) NL pseudopotentials 0.90 Mb ( 432, 136) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.08 Mb ( 10254) G-vector shells 0.04 Mb ( 5063) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 864, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 39.98083, renormalised to 40.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 64.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 22.7 secs total energy = -191.34326408 Ry Harris-Foulkes estimate = -191.53726604 Ry estimated scf accuracy < 0.50601120 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.2 total cpu time spent up to now is 35.7 secs total energy = -191.39457049 Ry Harris-Foulkes estimate = -191.39481178 Ry estimated scf accuracy < 0.00453703 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 6.7 total cpu time spent up to now is 56.2 secs total energy = -191.39710145 Ry Harris-Foulkes estimate = -191.39708186 Ry estimated scf accuracy < 0.00021364 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-07, avg # of iterations = 2.5 total cpu time spent up to now is 70.0 secs total energy = -191.39713143 Ry Harris-Foulkes estimate = -191.39712940 Ry estimated scf accuracy < 0.00000465 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 84.8 secs total energy = -191.39713299 Ry Harris-Foulkes estimate = -191.39713258 Ry estimated scf accuracy < 0.00000033 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 2.5 total cpu time spent up to now is 98.4 secs total energy = -191.39713306 Ry Harris-Foulkes estimate = -191.39713306 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-11, avg # of iterations = 2.7 total cpu time spent up to now is 112.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15023 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6151 -42.6151 -42.6103 -42.6103 -42.6049 -42.6049 -42.6009 -42.6009 -6.6502 -6.6502 -4.5201 -4.5201 -2.9526 -2.9526 -2.1830 -2.1830 -2.0319 -2.0319 -1.4054 -1.4054 -0.7637 -0.7637 -0.7486 -0.7486 -0.5851 -0.5851 2.3493 2.3493 2.6608 2.6608 3.2120 3.2120 5.6072 5.6072 6.4053 6.4053 6.7138 6.7138 6.7397 6.7397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 15020 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6143 -42.6143 -42.6110 -42.6110 -42.6044 -42.6044 -42.6015 -42.6015 -6.4804 -6.4804 -5.1814 -5.1814 -2.0405 -2.0405 -1.9622 -1.9622 -1.8633 -1.8633 -1.3937 -1.3937 -0.9688 -0.9688 -0.8728 -0.8728 -0.8407 -0.8407 1.6775 1.6775 2.5309 2.5309 3.1208 3.1208 5.9442 5.9442 6.6617 6.6617 6.8560 6.8561 6.9244 6.9244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3501 ( 15018 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6127 -42.6127 -42.6127 -42.6127 -42.6029 -42.6029 -42.6029 -42.6029 -5.9768 -5.9768 -5.9768 -5.9768 -1.6671 -1.6671 -1.6671 -1.6671 -1.4305 -1.4305 -1.4305 -1.4305 -1.0202 -1.0202 -1.0202 -1.0202 -0.1907 -0.1907 -0.1907 -0.1907 2.8642 2.8642 2.8642 2.8642 6.7880 6.7880 6.7881 6.7881 7.4161 7.4161 7.4163 7.4166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1620-0.0000 ( 15006 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6144 -42.6144 -42.6097 -42.6097 -42.6056 -42.6056 -42.6015 -42.6015 -6.5034 -6.5034 -4.3654 -4.3654 -3.1732 -3.1732 -2.8597 -2.8597 -1.8521 -1.8521 -1.2462 -1.2462 -1.1099 -1.1099 -0.4092 -0.4092 -0.3250 -0.3250 1.8055 1.8055 2.5193 2.5193 2.9092 2.9092 5.9163 5.9163 6.3804 6.3804 6.4511 6.4511 6.8748 6.8748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1620 0.1750 ( 15030 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6137 -42.6137 -42.6103 -42.6103 -42.6050 -42.6050 -42.6021 -42.6021 -6.3337 -6.3337 -5.0344 -5.0344 -3.0209 -3.0209 -1.9208 -1.9208 -1.8674 -1.8674 -1.6896 -1.6896 -0.6948 -0.6948 -0.6041 -0.6041 -0.3122 -0.3122 1.6344 1.6344 1.9704 1.9704 2.7458 2.7458 5.9333 5.9333 6.6947 6.6947 6.7429 6.7429 7.0217 7.0218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1620-0.3501 ( 15016 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6120 -42.6120 -42.6120 -42.6120 -42.6036 -42.6036 -42.6036 -42.6036 -5.8305 -5.8305 -5.8305 -5.8305 -2.5818 -2.5818 -2.5818 -2.5818 -1.2530 -1.2530 -1.2530 -1.2530 -0.3519 -0.3519 -0.3519 -0.3519 -0.1376 -0.1376 -0.1376 -0.1376 2.3610 2.3610 2.3610 2.3610 6.5478 6.5478 6.5478 6.5478 7.1137 7.1137 7.1137 7.1137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241-0.0000 ( 15028 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6125 -42.6125 -42.6079 -42.6079 -42.6074 -42.6074 -42.6032 -42.6032 -6.0654 -6.0654 -4.3594 -4.3594 -3.9075 -3.9075 -2.5844 -2.5844 -2.2191 -2.2191 -1.5967 -1.5967 -1.3188 -1.3188 0.1104 0.1104 0.6172 0.6172 0.7392 0.7392 1.9790 1.9790 2.1110 2.1110 6.3994 6.3994 6.5465 6.5465 7.2176 7.3023 7.3023 7.7368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241 0.1750 ( 15024 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6118 -42.6118 -42.6086 -42.6086 -42.6068 -42.6068 -42.6038 -42.6038 -5.8961 -5.8961 -4.5979 -4.5979 -4.1966 -4.1966 -2.9585 -2.9585 -1.6044 -1.6044 -1.1606 -1.1606 -0.7833 -0.7833 -0.1702 -0.1702 0.5355 0.5355 0.8415 0.8415 1.4803 1.4803 1.7588 1.7588 6.2079 6.2079 6.6088 6.6088 7.2321 7.2321 7.2443 7.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3241-0.3501 ( 15026 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6102 -42.6102 -42.6102 -42.6102 -42.6053 -42.6053 -42.6053 -42.6053 -5.3945 -5.3945 -5.3945 -5.3945 -3.7170 -3.7170 -3.7170 -3.7170 -0.7314 -0.7314 -0.7314 -0.7314 0.0048 0.0048 0.0048 0.0048 0.0714 0.0714 0.0714 0.0714 1.2675 1.2675 1.2675 1.2675 6.4087 6.4087 6.4087 6.4087 6.7727 6.7727 6.7727 6.7727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4861 0.0000 ( 15068 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6100 -42.6100 -42.6099 -42.6099 -42.6056 -42.6056 -42.6056 -42.6056 -5.3435 -5.3435 -5.3434 -5.3434 -3.1702 -3.1702 -3.1702 -3.1702 -2.1442 -2.1442 -2.1441 -2.1441 -0.4572 -0.4572 -0.4571 -0.4571 0.9401 0.9401 0.9401 0.9401 1.4987 1.4987 1.4987 1.4987 6.9431 6.9431 6.9432 6.9432 7.1333 7.1333 7.1333 7.1333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4861 0.1750 ( 14992 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6093 -42.6093 -42.6093 -42.6093 -42.6062 -42.6062 -42.6062 -42.6062 -5.1760 -5.1760 -5.1760 -5.1760 -3.8906 -3.8906 -3.8905 -3.8905 -1.2079 -1.2079 -1.2078 -1.2078 -0.3020 -0.3020 -0.3019 -0.3019 0.6548 0.6548 0.6548 0.6548 1.1733 1.1733 1.1733 1.1733 6.6470 6.6470 6.6470 6.6470 6.8546 6.8546 6.8547 6.8547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4861-0.3501 ( 15016 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -4.6802 -4.6802 -4.6802 -4.6802 -4.6801 -4.6801 -4.6801 -4.6801 -0.0034 -0.0034 -0.0034 -0.0034 -0.0033 -0.0033 -0.0033 -0.0033 0.2693 0.2693 0.2693 0.2693 0.2695 0.2695 0.2695 0.2695 6.4616 6.4616 6.4616 6.4616 6.4617 6.4617 6.4617 6.4617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 15037 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6144 -42.6144 -42.6097 -42.6097 -42.6055 -42.6055 -42.6015 -42.6015 -6.4964 -6.4964 -4.3573 -4.3573 -3.0545 -3.0545 -2.8596 -2.8596 -2.0038 -2.0038 -1.0861 -1.0861 -0.9806 -0.9806 -0.5797 -0.5797 -0.5295 -0.5295 1.8663 1.8663 2.4386 2.4386 2.8723 2.8723 5.8289 5.8289 6.3548 6.3548 6.5834 6.5834 6.7474 6.7474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1750 ( 15010 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6137 -42.6137 -42.6104 -42.6104 -42.6049 -42.6049 -42.6021 -42.6021 -6.3266 -6.3266 -5.0270 -5.0270 -2.8983 -2.8983 -1.9266 -1.9266 -1.8692 -1.8692 -1.6846 -1.6846 -0.9100 -0.9100 -0.5237 -0.5237 -0.4178 -0.4178 1.5923 1.5923 2.0393 2.0393 2.7370 2.7370 5.9016 5.9016 6.4464 6.4464 6.6442 6.6442 7.0011 7.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3501 ( 15014 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6120 -42.6120 -42.6120 -42.6120 -42.6035 -42.6035 -42.6035 -42.6035 -5.8233 -5.8233 -5.8233 -5.8233 -2.4544 -2.4544 -2.4543 -2.4543 -1.4242 -1.4242 -1.4241 -1.4241 -0.3847 -0.3847 -0.3847 -0.3847 -0.1305 -0.1305 -0.1305 -0.1305 2.4013 2.4013 2.4013 2.4013 6.6136 6.6136 6.6136 6.6136 6.9107 6.9107 6.9110 6.9110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1620-0.0000 ( 15022 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6138 -42.6138 -42.6092 -42.6092 -42.6061 -42.6061 -42.6020 -42.6020 -6.3506 -6.3506 -4.2028 -4.2028 -3.3082 -3.3082 -2.7769 -2.7769 -2.3484 -2.3484 -1.2409 -1.2409 -1.1525 -1.1525 -0.8190 -0.8190 0.3187 0.3187 1.0000 1.0000 2.4582 2.4582 2.7855 2.7855 6.2520 6.2520 6.7655 6.7655 6.9090 6.9090 6.9211 6.9211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1620 0.1750 ( 15009 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6131 -42.6131 -42.6098 -42.6098 -42.6055 -42.6055 -42.6026 -42.6026 -6.1810 -6.1810 -4.8809 -4.8809 -3.1472 -3.1472 -2.2186 -2.2186 -1.9433 -1.9433 -1.7935 -1.7935 -1.3590 -1.3590 -0.2236 -0.2236 0.3212 0.3212 0.9315 0.9315 2.1881 2.1881 2.3026 2.3026 6.1109 6.1109 6.5478 6.5478 7.0095 7.0095 7.1665 7.1665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1620-0.3501 ( 15006 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6114 -42.6114 -42.6114 -42.6114 -42.6041 -42.6041 -42.6041 -42.6041 -5.6780 -5.6780 -5.6780 -5.6780 -2.6794 -2.6794 -2.6794 -2.6794 -1.8265 -1.8265 -1.8264 -1.8264 -0.1789 -0.1789 -0.1789 -0.1789 0.2113 0.2113 0.2114 0.2114 1.9767 1.9767 1.9767 1.9767 6.5700 6.5700 6.5700 6.5700 7.0048 7.0048 7.0049 7.0049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241-0.0000 ( 15031 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6121 -42.6121 -42.6079 -42.6079 -42.6074 -42.6074 -42.6035 -42.6035 -5.9165 -5.9165 -4.2642 -4.2642 -3.7457 -3.7457 -2.5300 -2.5300 -2.0680 -2.0680 -2.0341 -2.0341 -1.6714 -1.6714 -0.3644 -0.3644 -0.2093 -0.2093 1.4238 1.4238 1.4670 1.4670 2.7348 2.7348 6.7382 6.7382 6.9165 6.9165 7.5439 7.5439 7.5903 7.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241 0.1750 ( 15017 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6115 -42.6115 -42.6083 -42.6083 -42.6071 -42.6071 -42.6041 -42.6041 -5.7473 -5.7473 -4.4482 -4.4482 -4.0990 -4.0990 -2.8442 -2.8442 -1.9024 -1.9024 -1.5911 -1.5911 -1.2809 -1.2809 -0.1652 -0.1652 -0.0657 -0.0657 1.1438 1.1438 1.4398 1.4398 2.1661 2.1661 6.6807 6.6807 7.0115 7.0115 7.1143 7.1143 7.4907 7.4907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3241-0.3501 ( 15030 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6099 -42.6099 -42.6099 -42.6099 -42.6056 -42.6056 -42.6056 -42.6056 -5.2457 -5.2457 -5.2457 -5.2457 -3.6126 -3.6126 -3.6126 -3.6126 -1.5622 -1.5622 -1.5622 -1.5622 -0.3812 -0.3812 -0.3812 -0.3812 0.7010 0.7010 0.7010 0.7010 1.2931 1.2931 1.2931 1.2931 6.6902 6.6902 6.6903 6.6903 7.3155 7.3155 7.3156 7.3156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4861 0.0000 ( 15014 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6099 -42.6099 -42.6099 -42.6099 -42.6055 -42.6055 -42.6055 -42.6055 -5.2066 -5.2066 -5.2065 -5.2065 -3.0110 -3.0110 -3.0109 -3.0109 -2.1419 -2.1419 -2.1417 -2.1417 -1.2621 -1.2621 -1.2621 -1.2621 0.4402 0.4402 0.4402 0.4402 2.2485 2.2485 2.2486 2.2486 7.0320 7.0320 7.0321 7.0321 7.5632 7.5632 7.5632 7.5632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4861 0.1750 ( 15002 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6093 -42.6093 -42.6093 -42.6093 -42.6062 -42.6062 -42.6062 -42.6062 -5.0386 -5.0386 -5.0386 -5.0386 -3.7501 -3.7501 -3.7500 -3.7500 -1.3415 -1.3415 -1.3414 -1.3414 -1.1514 -1.1514 -1.1513 -1.1513 0.3843 0.3843 0.3844 0.3844 1.8900 1.8900 1.8901 1.8901 7.0800 7.0800 7.0801 7.0801 7.3512 7.3512 7.3512 7.3512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4861-0.3501 ( 15040 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -4.5417 -4.5417 -4.5417 -4.5417 -4.5416 -4.5416 -4.5416 -4.5416 -0.9488 -0.9488 -0.9488 -0.9488 -0.9487 -0.9487 -0.9487 -0.9487 0.9392 0.9392 0.9392 0.9392 0.9393 0.9393 0.9393 0.9393 6.9636 6.9636 6.9636 6.9636 6.9637 6.9637 6.9637 6.9637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 15013 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6125 -42.6125 -42.6086 -42.6086 -42.6067 -42.6067 -42.6031 -42.6031 -6.0378 -6.0378 -4.2656 -4.2656 -3.8753 -3.8753 -2.5855 -2.5855 -2.1023 -2.1023 -1.6831 -1.6831 -1.2835 -1.2835 -0.0368 -0.0368 0.2555 0.2555 0.8369 0.8369 1.8736 1.8736 1.9068 1.9068 6.1458 6.1458 7.1962 7.1962 7.2603 7.2603 7.4123 7.4124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1750 ( 14982 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6119 -42.6119 -42.6089 -42.6089 -42.6064 -42.6064 -42.6037 -42.6037 -5.8684 -5.8684 -4.5692 -4.5692 -4.1011 -4.1011 -2.8591 -2.8591 -1.6184 -1.6184 -1.3116 -1.3116 -0.7208 -0.7208 -0.3681 -0.3681 0.3121 0.3121 0.9541 0.9541 1.3259 1.3259 1.7221 1.7221 6.0063 6.0063 6.4441 6.4441 6.9392 6.9392 7.2983 7.2983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3501 ( 14992 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6103 -42.6103 -42.6103 -42.6103 -42.6051 -42.6051 -42.6051 -42.6051 -5.3664 -5.3664 -5.3664 -5.3664 -3.6182 -3.6182 -3.6182 -3.6182 -0.9131 -0.9131 -0.9130 -0.9130 -0.1229 -0.1229 -0.1229 -0.1229 0.1063 0.1063 0.1063 0.1063 1.3053 1.3053 1.3053 1.3053 6.2755 6.2755 6.2755 6.2755 6.4251 6.4251 6.4251 6.4251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1620-0.0000 ( 15000 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6122 -42.6122 -42.6084 -42.6084 -42.6068 -42.6068 -42.6034 -42.6034 -5.8962 -5.8962 -4.1884 -4.1884 -3.7217 -3.7217 -2.5318 -2.5318 -2.1322 -2.1322 -1.9640 -1.9640 -1.6510 -1.6510 -0.4881 -0.4881 -0.2490 -0.2490 1.2642 1.2642 1.4200 1.4200 2.6197 2.6197 6.7765 6.7765 6.8502 6.8502 7.3483 7.3483 7.9673 7.9673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1620 0.1750 ( 15008 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6115 -42.6115 -42.6086 -42.6086 -42.6067 -42.6067 -42.6040 -42.6040 -5.7268 -5.7268 -4.4269 -4.4269 -4.0214 -4.0214 -2.7590 -2.7590 -2.0024 -2.0024 -1.5991 -1.5991 -1.3534 -1.3534 -0.2150 -0.2150 -0.0953 -0.0953 1.0578 1.0578 1.3816 1.3816 2.1435 2.1435 6.4697 6.4697 6.7535 6.7535 7.1425 7.1425 7.4712 7.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1620-0.3501 ( 14996 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6100 -42.6100 -42.6100 -42.6100 -42.6054 -42.6054 -42.6054 -42.6054 -5.2248 -5.2248 -5.2248 -5.2248 -3.5306 -3.5306 -3.5306 -3.5306 -1.6745 -1.6745 -1.6744 -1.6744 -0.4138 -0.4138 -0.4138 -0.4138 0.6094 0.6094 0.6095 0.6095 1.3665 1.3665 1.3665 1.3665 6.5072 6.5072 6.5073 6.5073 6.9825 6.9825 6.9825 6.9825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3241-0.0000 ( 15011 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6112 -42.6112 -42.6087 -42.6087 -42.6065 -42.6065 -42.6043 -42.6043 -5.4804 -5.4804 -4.2294 -4.2294 -3.2697 -3.2697 -2.7748 -2.7748 -2.3707 -2.3707 -1.8781 -1.8781 -1.8218 -1.8218 -1.4365 -1.4365 -1.1143 -1.1143 0.4178 0.4178 2.3930 2.3930 3.1506 3.1506 7.3055 7.3055 7.5397 7.5397 7.7237 7.7237 7.8596 7.8596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3241 0.1750 ( 15006 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6105 -42.6105 -42.6082 -42.6082 -42.6071 -42.6071 -42.6049 -42.6049 -5.3107 -5.3107 -4.0550 -4.0550 -4.0088 -4.0088 -2.7086 -2.7086 -2.6566 -2.6566 -1.9925 -1.9925 -1.6039 -1.6039 -1.3472 -1.3472 -0.0887 -0.0887 0.4769 0.4769 2.1502 2.1502 2.6099 2.6099 6.9627 6.9627 7.5605 7.5605 7.7309 7.7309 7.8377 7.8377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3241-0.3501 ( 15024 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6090 -42.6090 -42.6090 -42.6090 -42.6064 -42.6064 -42.6064 -42.6064 -4.8086 -4.8086 -4.8086 -4.8086 -3.5373 -3.5373 -3.5373 -3.5373 -2.3528 -2.3528 -2.3528 -2.3528 -1.2107 -1.2107 -1.2107 -1.2107 1.0793 1.0793 1.0793 1.0793 1.4678 1.4678 1.4678 1.4678 7.1981 7.1981 7.1981 7.1981 7.8713 7.8713 7.8713 7.8713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4861 0.0000 ( 14990 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6099 -42.6099 -42.6099 -42.6099 -42.6055 -42.6055 -42.6055 -42.6055 -4.8386 -4.8386 -4.8385 -4.8385 -2.5575 -2.5575 -2.5574 -2.5574 -2.3913 -2.3913 -2.3913 -2.3913 -2.1326 -2.1326 -2.1324 -2.1324 -0.5526 -0.5526 -0.5525 -0.5525 3.0662 3.0662 3.0662 3.0662 7.2374 7.2374 7.2374 7.2374 8.3354 8.3355 8.3356 8.3356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4861 0.1750 ( 15026 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6092 -42.6092 -42.6092 -42.6092 -42.6061 -42.6061 -42.6061 -42.6061 -4.6675 -4.6675 -4.6674 -4.6674 -3.3579 -3.3579 -3.3579 -3.3579 -2.2766 -2.2766 -2.2765 -2.2765 -1.7979 -1.7979 -1.7979 -1.7979 0.0007 0.0007 0.0008 0.0008 2.6178 2.6178 2.6178 2.6178 7.3907 7.3907 7.3908 7.3908 7.9569 7.9570 7.9571 7.9571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4861-0.3501 ( 15040 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -42.6077 -4.1617 -4.1617 -4.1617 -4.1617 -4.1616 -4.1616 -4.1616 -4.1616 -2.0016 -2.0016 -2.0016 -2.0016 -2.0015 -2.0015 -2.0015 -2.0015 1.3596 1.3596 1.3596 1.3596 1.3597 1.3597 1.3597 1.3597 7.9681 7.9681 7.9681 7.9681 7.9682 7.9682 7.9682 7.9682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14986 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6102 -42.6102 -42.6101 -42.6101 -42.6053 -42.6053 -42.6053 -42.6053 -5.2848 -5.2848 -5.2847 -5.2847 -3.1000 -3.1000 -3.0999 -3.0999 -2.1469 -2.1469 -2.1468 -2.1468 -0.4958 -0.4958 -0.4958 -0.4958 0.8284 0.8284 0.8284 0.8284 1.1894 1.1894 1.1894 1.1894 6.6774 6.6774 6.6774 6.6774 8.0226 8.0226 8.0227 8.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1750 ( 14990 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6096 -42.6096 -42.6096 -42.6096 -42.6058 -42.6058 -42.6058 -42.6058 -5.1168 -5.1168 -5.1167 -5.1167 -3.8287 -3.8287 -3.8287 -3.8287 -1.2467 -1.2467 -1.2466 -1.2466 -0.3662 -0.3662 -0.3661 -0.3661 0.6136 0.6136 0.6137 0.6137 0.9528 0.9528 0.9528 0.9528 6.3764 6.3764 6.3765 6.3765 6.8085 6.8085 6.8086 6.8086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3501 ( 15036 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6088 -42.6088 -42.6088 -42.6088 -42.6066 -42.6066 -42.6066 -42.6066 -4.6234 -4.6234 -4.6234 -4.6234 -4.6157 -4.6157 -4.6157 -4.6157 -0.4396 -0.4396 -0.4396 -0.4396 0.1439 0.1439 0.1439 0.1439 0.1940 0.1940 0.1940 0.1940 0.3639 0.3639 0.3639 0.3639 6.1456 6.1456 6.1456 6.1456 6.2146 6.2146 6.2146 6.2146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1620 0.0000 ( 14958 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6101 -42.6101 -42.6101 -42.6101 -42.6053 -42.6053 -42.6053 -42.6053 -5.1563 -5.1563 -5.1563 -5.1563 -2.9496 -2.9496 -2.9496 -2.9496 -2.1444 -2.1444 -2.1442 -2.1442 -1.3258 -1.3258 -1.3258 -1.3258 0.3491 0.3491 0.3491 0.3491 2.0304 2.0304 2.0305 2.0305 7.3270 7.3270 7.3270 7.3270 7.4024 7.4024 7.4024 7.4024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1620 0.1750 ( 14990 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6095 -42.6095 -42.6095 -42.6095 -42.6059 -42.6059 -42.6059 -42.6059 -4.9878 -4.9878 -4.9877 -4.9877 -3.6964 -3.6964 -3.6963 -3.6963 -1.4114 -1.4114 -1.4114 -1.4114 -1.1840 -1.1840 -1.1840 -1.1840 0.3197 0.3197 0.3198 0.3198 1.7795 1.7795 1.7796 1.7796 6.9433 6.9433 6.9435 6.9435 7.0478 7.0478 7.0479 7.0479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1620-0.3501 ( 14984 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6086 -42.6086 -42.6086 -42.6086 -42.6067 -42.6067 -42.6067 -42.6067 -4.4951 -4.4951 -4.4951 -4.4951 -4.4833 -4.4833 -4.4833 -4.4833 -1.1672 -1.1672 -1.1672 -1.1672 -0.8898 -0.8898 -0.8898 -0.8898 0.6563 0.6563 0.6563 0.6563 1.1942 1.1942 1.1942 1.1942 6.4857 6.4857 6.4857 6.4857 6.7619 6.7619 6.7619 6.7619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3241 0.0000 ( 14974 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6099 -42.6099 -42.6099 -42.6099 -42.6054 -42.6054 -42.6054 -42.6054 -4.8133 -4.8133 -4.8132 -4.8132 -2.5227 -2.5227 -2.5227 -2.5227 -2.4241 -2.4241 -2.4241 -2.4241 -2.1326 -2.1326 -2.1325 -2.1325 -0.5965 -0.5965 -0.5964 -0.5964 2.9914 2.9914 2.9915 2.9915 7.2700 7.2700 7.2700 7.2700 8.4051 8.4051 8.4053 8.4053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3241 0.1750 ( 14992 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6093 -42.6093 -42.6093 -42.6093 -42.6060 -42.6060 -42.6060 -42.6060 -4.6416 -4.6416 -4.6415 -4.6415 -3.3281 -3.3281 -3.3280 -3.3280 -2.3161 -2.3161 -2.3161 -2.3161 -1.8175 -1.8175 -1.8175 -1.8175 -0.0171 -0.0171 -0.0171 -0.0171 2.5910 2.5910 2.5911 2.5911 7.2352 7.2352 7.2354 7.2354 7.9585 7.9585 7.9586 7.9586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3241-0.3501 ( 15004 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6082 -42.6082 -42.6082 -42.6082 -42.6071 -42.6071 -42.6071 -42.6071 -4.1447 -4.1447 -4.1447 -4.1447 -4.1234 -4.1234 -4.1234 -4.1234 -2.1018 -2.1018 -2.1018 -2.1018 -1.9726 -1.9726 -1.9726 -1.9726 1.1523 1.1523 1.1523 1.1523 1.5725 1.5725 1.5725 1.5725 7.3098 7.3098 7.3098 7.3098 8.0698 8.0698 8.0698 8.0698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4861 0.0000 ( 15032 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6099 -42.6099 -42.6099 -42.6099 -42.6055 -42.6055 -42.6055 -42.6055 -4.5426 -4.5426 -4.5425 -4.5425 -2.9614 -2.9614 -2.9614 -2.9614 -2.1318 -2.1318 -2.1317 -2.1317 -2.0952 -2.0952 -2.0952 -2.0952 -1.2395 -1.2395 -1.2394 -1.2394 3.3107 3.3107 3.3108 3.3108 7.6653 7.6653 7.6653 7.6653 8.4613 8.4613 8.4613 8.4613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4861 0.1750 ( 15020 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6092 -42.6092 -42.6092 -42.6092 -42.6061 -42.6061 -42.6061 -42.6061 -4.3644 -4.3644 -4.3643 -4.3643 -2.9937 -2.9937 -2.9936 -2.9936 -2.8359 -2.8359 -2.8359 -2.8359 -2.2474 -2.2474 -2.2474 -2.2474 -0.1191 -0.1191 -0.1190 -0.1190 2.8481 2.8481 2.8482 2.8482 7.2639 7.2639 7.2640 7.2640 8.6103 8.6103 8.6103 8.6103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4861-0.3501 ( 15000 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6077 -42.6077 -42.6077 -42.6077 -42.6076 -42.6076 -42.6076 -42.6076 -3.8350 -3.8350 -3.8350 -3.8350 -3.8349 -3.8349 -3.8349 -3.8349 -2.5710 -2.5710 -2.5710 -2.5710 -2.5710 -2.5710 -2.5710 -2.5710 1.4867 1.4867 1.4867 1.4867 1.4868 1.4868 1.4868 1.4868 8.0615 8.0615 8.0615 8.0615 8.0616 8.0616 8.0616 8.0616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1620 0.0000 ( 15022 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6138 -42.6138 -42.6092 -42.6092 -42.6061 -42.6061 -42.6020 -42.6020 -6.3506 -6.3506 -4.2028 -4.2028 -3.3082 -3.3082 -2.7769 -2.7769 -2.3484 -2.3484 -1.2409 -1.2409 -1.1525 -1.1525 -0.8190 -0.8190 0.3187 0.3187 1.0000 1.0000 2.4582 2.4582 2.7855 2.7855 6.2520 6.2520 6.7655 6.7655 6.9090 6.9090 6.9211 6.9211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1620-0.1750 ( 15009 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6131 -42.6131 -42.6098 -42.6098 -42.6055 -42.6055 -42.6026 -42.6026 -6.1810 -6.1810 -4.8809 -4.8809 -3.1472 -3.1472 -2.2186 -2.2186 -1.9433 -1.9433 -1.7935 -1.7935 -1.3590 -1.3590 -0.2236 -0.2236 0.3212 0.3212 0.9315 0.9315 2.1881 2.1881 2.3026 2.3026 6.1109 6.1109 6.5478 6.5478 7.0095 7.0095 7.1665 7.1665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1620 0.3501 ( 15006 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6114 -42.6114 -42.6114 -42.6114 -42.6041 -42.6041 -42.6041 -42.6041 -5.6780 -5.6780 -5.6780 -5.6780 -2.6794 -2.6794 -2.6794 -2.6794 -1.8265 -1.8265 -1.8264 -1.8264 -0.1789 -0.1789 -0.1789 -0.1789 0.2113 0.2113 0.2114 0.2114 1.9767 1.9767 1.9767 1.9767 6.5700 6.5700 6.5700 6.5700 7.0048 7.0048 7.0049 7.0049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3241-0.0000 ( 15031 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6121 -42.6121 -42.6079 -42.6079 -42.6074 -42.6074 -42.6035 -42.6035 -5.9165 -5.9165 -4.2642 -4.2642 -3.7457 -3.7457 -2.5300 -2.5300 -2.0680 -2.0680 -2.0341 -2.0341 -1.6714 -1.6714 -0.3644 -0.3644 -0.2093 -0.2093 1.4238 1.4238 1.4670 1.4670 2.7348 2.7348 6.7382 6.7382 6.9165 6.9165 7.5439 7.5439 7.5903 7.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3241-0.1750 ( 15017 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6115 -42.6115 -42.6083 -42.6083 -42.6071 -42.6071 -42.6041 -42.6041 -5.7473 -5.7473 -4.4482 -4.4482 -4.0990 -4.0990 -2.8442 -2.8442 -1.9024 -1.9024 -1.5911 -1.5911 -1.2809 -1.2809 -0.1653 -0.1653 -0.0657 -0.0657 1.1438 1.1438 1.4398 1.4398 2.1661 2.1661 6.6807 6.6807 7.0115 7.0115 7.1143 7.1143 7.4906 7.4906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3241 0.3501 ( 15030 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6099 -42.6099 -42.6099 -42.6099 -42.6056 -42.6056 -42.6056 -42.6056 -5.2457 -5.2457 -5.2457 -5.2457 -3.6126 -3.6126 -3.6126 -3.6126 -1.5622 -1.5622 -1.5622 -1.5622 -0.3812 -0.3812 -0.3812 -0.3812 0.7010 0.7010 0.7010 0.7010 1.2931 1.2931 1.2931 1.2931 6.6902 6.6902 6.6903 6.6903 7.3156 7.3156 7.3156 7.3156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1620 0.0000 ( 15000 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6122 -42.6122 -42.6084 -42.6084 -42.6068 -42.6068 -42.6034 -42.6034 -5.8962 -5.8962 -4.1884 -4.1884 -3.7217 -3.7217 -2.5318 -2.5318 -2.1322 -2.1322 -1.9640 -1.9640 -1.6510 -1.6510 -0.4881 -0.4881 -0.2490 -0.2490 1.2642 1.2642 1.4200 1.4200 2.6197 2.6197 6.7765 6.7765 6.8502 6.8502 7.3483 7.3483 7.9673 7.9674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1620-0.1750 ( 15008 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6115 -42.6115 -42.6086 -42.6086 -42.6067 -42.6067 -42.6040 -42.6040 -5.7268 -5.7268 -4.4269 -4.4269 -4.0214 -4.0214 -2.7590 -2.7590 -2.0024 -2.0024 -1.5991 -1.5991 -1.3534 -1.3534 -0.2150 -0.2150 -0.0953 -0.0953 1.0578 1.0578 1.3816 1.3816 2.1435 2.1435 6.4697 6.4697 6.7535 6.7535 7.1425 7.1425 7.4712 7.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1620 0.3501 ( 14996 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6100 -42.6100 -42.6100 -42.6100 -42.6054 -42.6054 -42.6054 -42.6054 -5.2248 -5.2248 -5.2248 -5.2248 -3.5306 -3.5306 -3.5306 -3.5306 -1.6744 -1.6744 -1.6744 -1.6744 -0.4138 -0.4138 -0.4138 -0.4138 0.6094 0.6094 0.6095 0.6095 1.3665 1.3665 1.3666 1.3666 6.5072 6.5072 6.5073 6.5073 6.9825 6.9825 6.9825 6.9825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3241 0.0000 ( 15011 PWs) bands (ev): -96.9409 -96.9409 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6112 -42.6112 -42.6087 -42.6087 -42.6065 -42.6065 -42.6043 -42.6043 -5.4804 -5.4804 -4.2294 -4.2294 -3.2697 -3.2697 -2.7748 -2.7748 -2.3707 -2.3707 -1.8781 -1.8781 -1.8218 -1.8218 -1.4365 -1.4365 -1.1143 -1.1143 0.4178 0.4178 2.3930 2.3930 3.1506 3.1506 7.3054 7.3055 7.5397 7.5397 7.7237 7.7237 7.8596 7.8596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3241-0.1750 ( 15006 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9405 -96.9405 -42.6105 -42.6105 -42.6082 -42.6082 -42.6071 -42.6071 -42.6049 -42.6049 -5.3107 -5.3107 -4.0550 -4.0550 -4.0088 -4.0088 -2.7086 -2.7086 -2.6566 -2.6566 -1.9925 -1.9925 -1.6039 -1.6039 -1.3472 -1.3472 -0.0887 -0.0887 0.4769 0.4769 2.1502 2.1502 2.6100 2.6100 6.9626 6.9626 7.5605 7.5605 7.7309 7.7309 7.8378 7.8378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3241 0.3501 ( 15024 PWs) bands (ev): -96.9408 -96.9408 -96.9408 -96.9408 -96.9406 -96.9406 -96.9406 -96.9406 -42.6090 -42.6090 -42.6090 -42.6090 -42.6064 -42.6064 -42.6064 -42.6064 -4.8086 -4.8086 -4.8086 -4.8086 -3.5373 -3.5373 -3.5373 -3.5373 -2.3528 -2.3528 -2.3528 -2.3528 -1.2107 -1.2107 -1.2107 -1.2107 1.0793 1.0793 1.0793 1.0793 1.4678 1.4678 1.4678 1.4678 7.1981 7.1981 7.1981 7.1981 7.8713 7.8713 7.8713 7.8713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3373 ev ! total energy = -191.39713307 Ry Harris-Foulkes estimate = -191.39713307 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.52436777 Ry hartree contribution = 42.65691807 Ry xc contribution = -46.21760387 Ry ewald contribution = -77.31207949 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file LiBeH3.save init_run : 8.76s CPU 8.92s WALL ( 1 calls) electrons : 102.00s CPU 102.86s WALL ( 1 calls) Called by init_run: wfcinit : 8.33s CPU 8.42s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 87.53s CPU 88.23s WALL ( 7 calls) sum_band : 13.82s CPU 13.94s WALL ( 7 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.14s CPU 0.15s WALL ( 8 calls) newd : 0.32s CPU 0.35s WALL ( 8 calls) mix_rho : 0.09s CPU 0.09s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.48s WALL ( 900 calls) cegterg : 84.67s CPU 85.20s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.28s WALL ( 420 calls) addusdens : 0.36s CPU 0.37s WALL ( 7 calls) Called by *egterg: h_psi : 68.82s CPU 69.38s WALL ( 1793 calls) s_psi : 2.34s CPU 2.32s WALL ( 1793 calls) g_psi : 0.18s CPU 0.19s WALL ( 1313 calls) cdiaghg : 9.43s CPU 9.45s WALL ( 1733 calls) cegterg:over : 3.20s CPU 3.24s WALL ( 1313 calls) cegterg:upda : 3.23s CPU 3.28s WALL ( 1313 calls) cegterg:last : 0.90s CPU 0.95s WALL ( 420 calls) cdiaghg:chol : 0.57s CPU 0.57s WALL ( 1733 calls) cdiaghg:inve : 0.30s CPU 0.34s WALL ( 1733 calls) cdiaghg:para : 0.57s CPU 0.54s WALL ( 3466 calls) Called by h_psi: h_psi:vloc : 62.80s CPU 63.39s WALL ( 1793 calls) h_psi:vnl : 5.63s CPU 5.62s WALL ( 1793 calls) add_vuspsi : 2.29s CPU 2.32s WALL ( 1793 calls) General routines calbec : 4.60s CPU 4.33s WALL ( 2213 calls) fft : 0.32s CPU 0.32s WALL ( 231 calls) ffts : 0.02s CPU 0.03s WALL ( 60 calls) fftw : 67.18s CPU 67.64s WALL ( 286428 calls) interpolate : 0.11s CPU 0.12s WALL ( 60 calls) Parallel routines fft_scatter : 19.70s CPU 20.21s WALL ( 286719 calls) PWSCF : 1m57.64s CPU 2m 0.85s WALL This run was terminated on: 14:25: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=