Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:47 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 268 99 30 11547 2611 447 Max 269 100 31 11550 2629 448 Sum 9655 3583 1101 415725 94307 16109 bravais-lattice index = 14 lattice parameter (alat) = 11.8002 a.u. unit-cell volume = 957.5970 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 81.0000 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)= 11.800216 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.780114 celldm(5)= -0.250942 celldm(6)= 0.031056 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.031056 0.999518 0.000000 ) a(3) = ( -0.250942 -0.772693 0.583072 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.031071 0.389204 ) b(2) = ( 0.000000 1.000483 1.325849 ) b(3) = ( 0.000000 0.000000 1.715053 ) 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 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) Be 4.00 9.01220 Be( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 76 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 0.2858422), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.5716844), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 -0.8575266), wk = 0.0069444 k( 5) = ( 0.0000000 0.1667471 0.2209749), wk = 0.0138889 k( 6) = ( 0.0000000 0.1667471 0.5068171), wk = 0.0138889 k( 7) = ( 0.0000000 0.1667471 0.7926593), wk = 0.0138889 k( 8) = ( 0.0000000 0.1667471 -0.6365517), wk = 0.0138889 k( 9) = ( 0.0000000 0.1667471 -0.3507095), wk = 0.0138889 k( 10) = ( 0.0000000 0.1667471 -0.0648673), wk = 0.0138889 k( 11) = ( 0.0000000 0.3334942 0.4419498), wk = 0.0138889 k( 12) = ( 0.0000000 0.3334942 0.7277920), wk = 0.0138889 k( 13) = ( 0.0000000 0.3334942 1.0136342), wk = 0.0138889 k( 14) = ( 0.0000000 0.3334942 -0.4155768), wk = 0.0138889 k( 15) = ( 0.0000000 0.3334942 -0.1297346), wk = 0.0138889 k( 16) = ( 0.0000000 0.3334942 0.1561076), wk = 0.0138889 k( 17) = ( 0.0000000 -0.5002413 -0.6629247), wk = 0.0069444 k( 18) = ( 0.0000000 -0.5002413 -0.3770825), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5002413 -0.0912403), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5002413 -1.5204513), wk = 0.0069444 k( 21) = ( 0.2500000 -0.0077677 0.0973009), wk = 0.0138889 k( 22) = ( 0.2500000 -0.0077677 0.3831431), wk = 0.0138889 k( 23) = ( 0.2500000 -0.0077677 0.6689853), wk = 0.0138889 k( 24) = ( 0.2500000 -0.0077677 -0.7602256), wk = 0.0138889 k( 25) = ( 0.2500000 -0.0077677 -0.4743835), wk = 0.0138889 k( 26) = ( 0.2500000 -0.0077677 -0.1885413), wk = 0.0138889 k( 27) = ( 0.2500000 0.1589794 0.3182758), wk = 0.0138889 k( 28) = ( 0.2500000 0.1589794 0.6041180), wk = 0.0138889 k( 29) = ( 0.2500000 0.1589794 0.8899602), wk = 0.0138889 k( 30) = ( 0.2500000 0.1589794 -0.5392507), wk = 0.0138889 k( 31) = ( 0.2500000 0.1589794 -0.2534085), wk = 0.0138889 k( 32) = ( 0.2500000 0.1589794 0.0324336), wk = 0.0138889 k( 33) = ( 0.2500000 0.3257265 0.5392507), wk = 0.0138889 k( 34) = ( 0.2500000 0.3257265 0.8250929), wk = 0.0138889 k( 35) = ( 0.2500000 0.3257265 1.1109351), wk = 0.0138889 k( 36) = ( 0.2500000 0.3257265 -0.3182758), wk = 0.0138889 k( 37) = ( 0.2500000 0.3257265 -0.0324336), wk = 0.0138889 k( 38) = ( 0.2500000 0.3257265 0.2534085), wk = 0.0138889 k( 39) = ( 0.2500000 -0.5080089 -0.5656238), wk = 0.0138889 k( 40) = ( 0.2500000 -0.5080089 -0.2797816), wk = 0.0138889 k( 41) = ( 0.2500000 -0.5080089 0.0060606), wk = 0.0138889 k( 42) = ( 0.2500000 -0.5080089 -1.4231504), wk = 0.0138889 k( 43) = ( 0.2500000 -0.5080089 -1.1373082), wk = 0.0138889 k( 44) = ( 0.2500000 -0.5080089 -0.8514660), wk = 0.0138889 k( 45) = ( 0.2500000 -0.3412618 -0.3446489), wk = 0.0138889 k( 46) = ( 0.2500000 -0.3412618 -0.0588067), wk = 0.0138889 k( 47) = ( 0.2500000 -0.3412618 0.2270355), wk = 0.0138889 k( 48) = ( 0.2500000 -0.3412618 -1.2021755), wk = 0.0138889 k( 49) = ( 0.2500000 -0.3412618 -0.9163333), wk = 0.0138889 k( 50) = ( 0.2500000 -0.3412618 -0.6304911), wk = 0.0138889 k( 51) = ( 0.2500000 -0.1745147 -0.1236740), wk = 0.0138889 k( 52) = ( 0.2500000 -0.1745147 0.1621682), wk = 0.0138889 k( 53) = ( 0.2500000 -0.1745147 0.4480104), wk = 0.0138889 k( 54) = ( 0.2500000 -0.1745147 -0.9812005), wk = 0.0138889 k( 55) = ( 0.2500000 -0.1745147 -0.6953584), wk = 0.0138889 k( 56) = ( 0.2500000 -0.1745147 -0.4095162), wk = 0.0138889 k( 57) = ( -0.5000000 0.0155353 -0.1946018), wk = 0.0069444 k( 58) = ( -0.5000000 0.0155353 0.0912403), wk = 0.0138889 k( 59) = ( -0.5000000 0.0155353 0.3770825), wk = 0.0138889 k( 60) = ( -0.5000000 0.0155353 -1.0521284), wk = 0.0069444 k( 61) = ( -0.5000000 0.1822824 0.0263731), wk = 0.0138889 k( 62) = ( -0.5000000 0.1822824 0.3122152), wk = 0.0138889 k( 63) = ( -0.5000000 0.1822824 0.5980574), wk = 0.0138889 k( 64) = ( -0.5000000 0.1822824 -0.8311535), wk = 0.0138889 k( 65) = ( -0.5000000 0.1822824 -0.5453113), wk = 0.0138889 k( 66) = ( -0.5000000 0.1822824 -0.2594691), wk = 0.0138889 k( 67) = ( -0.5000000 0.3490295 0.2473480), wk = 0.0138889 k( 68) = ( -0.5000000 0.3490295 0.5331902), wk = 0.0138889 k( 69) = ( -0.5000000 0.3490295 0.8190323), wk = 0.0138889 k( 70) = ( -0.5000000 0.3490295 -0.6101786), wk = 0.0138889 k( 71) = ( -0.5000000 0.3490295 -0.3243364), wk = 0.0138889 k( 72) = ( -0.5000000 0.3490295 -0.0384942), wk = 0.0138889 k( 73) = ( -0.5000000 -0.4847060 -0.8575266), wk = 0.0069444 k( 74) = ( -0.5000000 -0.4847060 -0.5716844), wk = 0.0138889 k( 75) = ( -0.5000000 -0.4847060 -0.2858422), wk = 0.0138889 k( 76) = ( -0.5000000 -0.4847060 -1.7150531), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0138889 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0138889 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0138889 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0138889 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0138889 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0138889 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 21) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0138889 k( 22) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0138889 k( 23) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0138889 k( 24) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0138889 k( 26) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0138889 k( 27) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0138889 k( 28) = ( 0.2500000 0.1666667 0.1666667), wk = 0.0138889 k( 29) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0138889 k( 30) = ( 0.2500000 0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0138889 k( 32) = ( 0.2500000 0.1666667 -0.1666667), wk = 0.0138889 k( 33) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.3333333 0.1666667), wk = 0.0138889 k( 35) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0138889 k( 36) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0138889 k( 37) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0138889 k( 38) = ( 0.2500000 0.3333333 -0.1666667), wk = 0.0138889 k( 39) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0138889 k( 40) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0138889 k( 41) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0138889 k( 42) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0138889 k( 44) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0138889 k( 45) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0138889 k( 46) = ( 0.2500000 -0.3333333 0.1666667), wk = 0.0138889 k( 47) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0138889 k( 48) = ( 0.2500000 -0.3333333 -0.5000000), wk = 0.0138889 k( 49) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0138889 k( 50) = ( 0.2500000 -0.3333333 -0.1666667), wk = 0.0138889 k( 51) = ( 0.2500000 -0.1666667 -0.0000000), wk = 0.0138889 k( 52) = ( 0.2500000 -0.1666667 0.1666667), wk = 0.0138889 k( 53) = ( 0.2500000 -0.1666667 0.3333333), wk = 0.0138889 k( 54) = ( 0.2500000 -0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( 0.2500000 -0.1666667 -0.3333333), wk = 0.0138889 k( 56) = ( 0.2500000 -0.1666667 -0.1666667), wk = 0.0138889 k( 57) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0069444 k( 58) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0138889 k( 59) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0138889 k( 60) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0069444 k( 61) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 62) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0138889 k( 63) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0138889 k( 64) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 65) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0138889 k( 66) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0138889 k( 67) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 68) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0138889 k( 69) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0138889 k( 73) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 74) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0138889 k( 75) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 415725 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 94307 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 682, 44) NL pseudopotentials 0.56 Mb ( 341, 108) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.09 Mb ( 11548) G-vector shells 0.08 Mb ( 10490) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 682, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.15 Mb ( 108, 2, 44) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 35.99896, renormalised to 36.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 31.2 secs total energy = -190.64170655 Ry Harris-Foulkes estimate = -190.94060916 Ry estimated scf accuracy < 0.82487416 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 2.9 total cpu time spent up to now is 49.7 secs total energy = -190.73156008 Ry Harris-Foulkes estimate = -190.73334485 Ry estimated scf accuracy < 0.01229226 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 6.3 total cpu time spent up to now is 77.4 secs total energy = -190.73881048 Ry Harris-Foulkes estimate = -190.73891489 Ry estimated scf accuracy < 0.00068360 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 3.6 total cpu time spent up to now is 98.7 secs total energy = -190.73893424 Ry Harris-Foulkes estimate = -190.73894521 Ry estimated scf accuracy < 0.00007692 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 117.6 secs total energy = -190.73895300 Ry Harris-Foulkes estimate = -190.73895305 Ry estimated scf accuracy < 0.00000284 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 139.5 secs total energy = -190.73895446 Ry Harris-Foulkes estimate = -190.73895412 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 158.8 secs total energy = -190.73895452 Ry Harris-Foulkes estimate = -190.73895453 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 2.4 total cpu time spent up to now is 178.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11763 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -8.0056 -8.0056 -5.6400 -5.6400 -5.0469 -5.0469 -4.7574 -4.7574 -3.4649 -3.4649 -3.4388 -3.4388 -3.0866 -3.0866 -2.2940 -2.2940 -2.1731 -2.1731 -2.0752 -2.0752 -2.0698 -2.0698 -1.9074 -1.9074 4.5633 4.5633 4.7589 4.7589 5.0482 5.0482 6.3427 6.3427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2858 ( 11764 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.7827 -7.7827 -5.5808 -5.5808 -5.3463 -5.3463 -4.2027 -4.2027 -3.4575 -3.4575 -3.2614 -3.2614 -3.1799 -3.1799 -2.7202 -2.7202 -2.5834 -2.5834 -2.4302 -2.4302 -2.1369 -2.1369 -2.0141 -2.0141 4.8631 4.8631 5.3805 5.3805 5.8603 5.8603 6.3096 6.3096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5717 ( 11791 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.1416 -7.1416 -5.5805 -5.5805 -5.3216 -5.3216 -4.0877 -4.0877 -3.8198 -3.8198 -3.7407 -3.7407 -3.3689 -3.3689 -2.9614 -2.9614 -2.6351 -2.6351 -2.5392 -2.5392 -2.2920 -2.2920 -2.1109 -2.1109 4.5924 4.5924 5.2073 5.2073 5.7105 5.7105 5.9742 5.9742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8575 ( 11796 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.2240 -6.2240 -6.2240 -6.2240 -4.7884 -4.7884 -4.7884 -4.7884 -4.2049 -4.2049 -4.2049 -4.2049 -3.0739 -3.0739 -3.0739 -3.0739 -2.3440 -2.3440 -2.3440 -2.3440 -2.2697 -2.2697 -2.2697 -2.2697 4.4035 4.4035 4.4035 4.4035 5.4031 5.4031 5.4031 5.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.2210 ( 11761 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.7965 -7.7965 -5.6201 -5.6201 -4.9994 -4.9994 -4.4902 -4.4902 -3.8786 -3.8786 -3.2556 -3.2556 -2.8640 -2.8640 -2.7917 -2.7917 -2.5018 -2.5018 -2.1981 -2.1981 -2.1724 -2.1724 -2.0984 -2.0984 4.9274 4.9274 5.3918 5.3918 5.8309 5.8309 6.3585 6.3585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.5068 ( 11794 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.2584 -7.2584 -5.4148 -5.4148 -4.8917 -4.8917 -4.3268 -4.3268 -4.1630 -4.1630 -3.5081 -3.5081 -3.3568 -3.3568 -3.0233 -3.0233 -2.8612 -2.8612 -2.5548 -2.5548 -2.3637 -2.3637 -2.0262 -2.0262 4.9061 4.9061 5.6428 5.6428 5.8645 5.8645 6.1678 6.1678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.7927 ( 11798 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.4545 -6.4545 -5.8820 -5.8820 -5.0879 -5.0879 -4.7033 -4.7033 -4.1609 -4.1609 -3.9973 -3.9973 -3.4105 -3.4105 -2.7484 -2.7484 -2.5234 -2.5234 -2.4502 -2.4502 -2.2649 -2.2649 -2.1742 -2.1742 4.5377 4.5377 4.7141 4.7141 5.2737 5.2737 5.8937 5.8937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.6366 ( 11799 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.8579 -6.8579 -6.1026 -6.1026 -5.3390 -5.3390 -4.2698 -4.2698 -3.9659 -3.9659 -3.6066 -3.6066 -3.1151 -3.1151 -2.9177 -2.9177 -2.6013 -2.6013 -2.3184 -2.3184 -2.1637 -2.1637 -2.0606 -2.0606 4.4843 4.4843 4.9256 4.9256 5.3371 5.3371 6.1538 6.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3507 ( 11787 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.5900 -7.5900 -6.1512 -6.1512 -5.3971 -5.3971 -3.8561 -3.8561 -3.6569 -3.6569 -3.1896 -3.1896 -2.9590 -2.9590 -2.8486 -2.8486 -2.6092 -2.6092 -2.3279 -2.3279 -1.9821 -1.9821 -1.8205 -1.8205 4.8510 4.8510 5.2549 5.2549 5.6235 5.6235 5.8305 5.8305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0649 ( 11777 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.9146 -7.9146 -5.9592 -5.9592 -5.2573 -5.2573 -4.2833 -4.2833 -3.8692 -3.8692 -3.2091 -3.2091 -2.8327 -2.8327 -2.4322 -2.4322 -2.2937 -2.2937 -2.1261 -2.1261 -1.8775 -1.8775 -1.7304 -1.7304 4.6206 4.6206 4.7740 4.7740 4.9523 4.9523 6.4707 6.4707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335 0.4419 ( 11791 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.2041 -7.2041 -5.4207 -5.4207 -4.8368 -4.8368 -4.7276 -4.7276 -4.1980 -4.1980 -3.4474 -3.4474 -3.1023 -3.1023 -3.0468 -3.0468 -2.9515 -2.9515 -2.6086 -2.6086 -2.0824 -2.0824 -1.9940 -1.9940 5.0020 5.0020 5.7064 5.7064 5.7140 5.7140 6.0703 6.0703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335 0.7278 ( 11794 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.5742 -6.5742 -5.4609 -5.4609 -5.4025 -5.4025 -4.5772 -4.5772 -4.3553 -4.3553 -3.8711 -3.8711 -3.1480 -3.1480 -3.0173 -3.0173 -2.8180 -2.8180 -2.4922 -2.4922 -2.1451 -2.1451 -2.0593 -2.0593 4.8101 4.8101 5.2130 5.2130 5.4308 5.4308 5.7167 5.7167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335 1.0136 ( 11788 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.6054 -6.6054 -6.4225 -6.4225 -5.2104 -5.2104 -4.4174 -4.4174 -4.1404 -4.1404 -3.7981 -3.7981 -2.8441 -2.8441 -2.7029 -2.7029 -2.5570 -2.5570 -2.2807 -2.2807 -2.2347 -2.2347 -1.9891 -1.9891 4.7429 4.7429 5.1321 5.1321 5.3160 5.3160 5.6201 5.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335-0.4156 ( 11783 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.2254 -7.2254 -6.7868 -6.7868 -5.1909 -5.1909 -4.3288 -4.3288 -3.4337 -3.4337 -3.2536 -3.2536 -3.0894 -3.0894 -2.8201 -2.8201 -2.2163 -2.2163 -2.0472 -2.0472 -1.8392 -1.8392 -1.7972 -1.7972 4.8335 4.8335 5.0600 5.0600 5.4463 5.4463 5.6365 5.6365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335-0.1297 ( 11763 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.6444 -7.6444 -6.6160 -6.6160 -5.1251 -5.1251 -4.3935 -4.3935 -3.8298 -3.8298 -2.9911 -2.9911 -2.7036 -2.7036 -2.5106 -2.5106 -2.4379 -2.4379 -1.8713 -1.8713 -1.6498 -1.6498 -1.6323 -1.6323 4.5350 4.5350 4.7331 4.7331 5.0644 5.0644 5.7226 5.7226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335 0.1561 ( 11779 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.6307 -7.6307 -6.0895 -6.0895 -5.0003 -5.0003 -4.3985 -4.3985 -4.0806 -4.0806 -3.1125 -3.1125 -2.8449 -2.8449 -2.6725 -2.6725 -2.5130 -2.5130 -2.1236 -2.1236 -2.0239 -2.0239 -1.8449 -1.8449 5.0649 5.0649 5.2604 5.2604 5.5241 5.5241 6.0528 6.0529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-0.6629 ( 11810 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.6081 -6.6081 -5.5229 -5.5229 -5.1367 -5.1367 -4.7001 -4.7001 -4.4851 -4.4851 -3.4676 -3.4676 -3.4574 -3.4574 -3.1832 -3.1832 -2.7916 -2.7916 -2.4163 -2.4163 -2.2011 -2.2011 -1.9695 -1.9695 4.9099 4.9099 5.3436 5.3436 5.3610 5.3610 5.5900 5.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-0.3771 ( 11781 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.9822 -6.9822 -5.8776 -5.8776 -5.0135 -5.0135 -4.6987 -4.6987 -4.1221 -4.1221 -3.7364 -3.7364 -2.9681 -2.9681 -2.7405 -2.7405 -2.6751 -2.6751 -2.4246 -2.4246 -2.1570 -2.1570 -1.9576 -1.9576 4.9557 4.9557 5.3706 5.3706 5.5142 5.5142 5.7264 5.7264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-0.0912 ( 11785 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.2899 -7.2899 -6.7071 -6.7071 -4.8513 -4.8513 -4.7276 -4.7276 -3.7437 -3.7437 -3.2208 -3.2208 -2.8037 -2.8037 -2.7702 -2.7702 -2.2784 -2.2784 -1.9771 -1.9771 -1.8928 -1.8928 -1.7416 -1.7416 5.0119 5.0119 5.0353 5.0353 5.3770 5.3770 5.6390 5.6390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5002-1.5205 ( 11760 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.2039 -7.2039 -7.2039 -7.2039 -4.8230 -4.8230 -4.8230 -4.8230 -3.3992 -3.3992 -3.3992 -3.3992 -2.6255 -2.6255 -2.6255 -2.6255 -1.9662 -1.9662 -1.9662 -1.9662 -1.5807 -1.5807 -1.5807 -1.5807 4.5376 4.5376 4.5376 4.5376 5.3878 5.3878 5.3879 5.3879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0078 0.0973 ( 11785 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.8015 -7.8015 -6.2848 -6.2848 -5.2190 -5.2190 -4.1397 -4.1397 -4.0460 -4.0460 -2.9349 -2.9349 -2.8529 -2.8529 -2.4887 -2.4887 -2.4130 -2.4130 -2.0094 -2.0094 -1.7524 -1.7524 -1.6586 -1.6586 4.5838 4.5838 4.8509 4.8509 4.8971 4.8971 6.0513 6.0513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0078 0.3831 ( 11779 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.4284 -7.4284 -6.4823 -6.4823 -5.3117 -5.3117 -4.0983 -4.0983 -3.4437 -3.4437 -3.2786 -3.2786 -3.0536 -3.0536 -2.8005 -2.8005 -2.4283 -2.4283 -2.1963 -2.1963 -1.8724 -1.8724 -1.7932 -1.7932 4.8352 4.8352 5.1583 5.1583 5.4799 5.4799 5.6947 5.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0078 0.6690 ( 11793 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.6576 -6.6576 -6.3668 -6.3668 -5.2847 -5.2847 -4.3405 -4.3405 -4.0564 -4.0564 -3.7296 -3.7296 -2.9330 -2.9330 -2.7549 -2.7549 -2.6528 -2.6528 -2.2298 -2.2298 -2.1869 -2.1869 -2.0335 -2.0335 4.5785 4.5785 4.9655 4.9655 5.2819 5.2819 5.9246 5.9246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0078-0.7602 ( 11790 PWs) bands (ev): -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.5270 -6.5270 -5.6775 -5.6775 -5.2628 -5.2628 -4.6465 -4.6465 -4.1377 -4.1377 -4.0271 -4.0271 -3.2986 -3.2986 -2.8325 -2.8325 -2.6822 -2.6822 -2.4873 -2.4873 -2.1812 -2.1812 -2.1337 -2.1337 4.6816 4.6816 4.9971 4.9971 5.3396 5.3396 5.8941 5.8942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0078-0.4744 ( 11780 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.2526 -7.2526 -5.3813 -5.3813 -4.7791 -4.7791 -4.5385 -4.5385 -4.2775 -4.2775 -3.3165 -3.3165 -3.2468 -3.2468 -3.1679 -3.1679 -2.9332 -2.9332 -2.6307 -2.6307 -2.1929 -2.1929 -1.9992 -1.9992 5.0024 5.0024 5.7109 5.7109 5.8725 5.8725 6.0906 6.0906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0078-0.1885 ( 11768 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.7359 -7.7359 -5.8028 -5.8028 -5.0463 -5.0463 -4.2840 -4.2840 -4.1409 -4.1409 -3.1249 -3.1249 -2.9627 -2.9627 -2.6549 -2.6549 -2.5177 -2.5177 -2.1675 -2.1675 -2.1013 -2.1013 -1.9860 -1.9860 4.9975 4.9975 5.3450 5.3450 5.6988 5.6988 6.2371 6.2371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1590 0.3183 ( 11774 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.4816 -7.4816 -6.4038 -6.4038 -4.8858 -4.8858 -4.6361 -4.6361 -3.9071 -3.9071 -3.1820 -3.1820 -2.7470 -2.7470 -2.6319 -2.6319 -2.5316 -2.5316 -2.0124 -2.0124 -1.9684 -1.9684 -1.7560 -1.7560 5.0851 5.0852 5.1604 5.1605 5.3577 5.3577 5.8021 5.8021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1590 0.6041 ( 11780 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.8141 -6.8141 -6.3290 -6.3290 -4.7829 -4.7829 -4.6518 -4.6518 -3.8281 -3.8281 -3.5998 -3.5998 -3.1813 -3.1813 -2.9570 -2.9570 -2.5786 -2.5786 -2.3992 -2.3992 -2.2577 -2.2577 -2.0187 -2.0187 4.8883 4.8883 5.1372 5.1372 5.5647 5.5647 5.5941 5.5941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1590 0.8900 ( 11797 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.3073 -6.3073 -6.0215 -6.0215 -5.2293 -5.2293 -4.9890 -4.9890 -3.7010 -3.7010 -3.5860 -3.5860 -3.1830 -3.1830 -3.1405 -3.1405 -2.7139 -2.7139 -2.5185 -2.5185 -2.3638 -2.3638 -2.1787 -2.1787 4.8834 4.8834 5.0935 5.0935 5.4510 5.4510 5.5602 5.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1590-0.5393 ( 11784 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.0129 -7.0129 -5.9698 -5.9698 -4.8200 -4.8200 -4.6206 -4.6206 -4.0465 -4.0465 -3.6152 -3.6152 -3.1823 -3.1823 -2.9003 -2.9003 -2.5932 -2.5932 -2.4098 -2.4098 -2.3230 -2.3230 -1.9648 -1.9648 4.9113 4.9113 5.3601 5.3601 5.5495 5.5495 5.8999 5.8999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1590-0.2534 ( 11780 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.5842 -7.5842 -6.0481 -6.0481 -5.1454 -5.1454 -4.6980 -4.6980 -3.9382 -3.9382 -3.2041 -3.2041 -2.8411 -2.8411 -2.5006 -2.5006 -2.2677 -2.2677 -2.1323 -2.1323 -2.0142 -2.0142 -1.7966 -1.7966 5.1641 5.1641 5.2017 5.2017 5.4051 5.4051 5.9321 5.9321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1590 0.0324 ( 11798 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.7516 -7.7516 -6.2052 -6.2052 -5.2729 -5.2729 -4.7738 -4.7738 -3.9644 -3.9644 -2.9314 -2.9314 -2.7549 -2.7549 -2.2281 -2.2281 -2.1149 -2.1149 -1.9158 -1.9158 -1.8353 -1.8353 -1.5847 -1.5847 4.3961 4.3961 5.0000 5.0000 5.0827 5.0827 6.0133 6.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3257 0.5393 ( 11775 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.8119 -6.8119 -6.1586 -6.1586 -5.1200 -5.1200 -4.5486 -4.5486 -4.1538 -4.1538 -3.7949 -3.7949 -2.9082 -2.9082 -2.6291 -2.6291 -2.5595 -2.5595 -2.3629 -2.3629 -2.2423 -2.2423 -1.9600 -1.9600 4.9000 4.9000 5.2811 5.2811 5.3981 5.3981 5.6221 5.6221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3257 0.8251 ( 11797 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.3073 -6.3073 -6.0215 -6.0215 -5.2293 -5.2293 -4.9890 -4.9890 -3.7010 -3.7010 -3.5860 -3.5860 -3.1830 -3.1830 -3.1405 -3.1405 -2.7139 -2.7139 -2.5185 -2.5185 -2.3637 -2.3637 -2.1787 -2.1787 4.8834 4.8834 5.0935 5.0935 5.4511 5.4511 5.5602 5.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3257 1.1109 ( 11793 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.6154 -6.6154 -6.5237 -6.5237 -4.9682 -4.9682 -4.5068 -4.5068 -3.8970 -3.8970 -3.7519 -3.7519 -3.0273 -3.0273 -2.8239 -2.8239 -2.6090 -2.6090 -2.3743 -2.3743 -2.1836 -2.1836 -2.0396 -2.0396 4.8868 4.8868 5.1625 5.1625 5.3726 5.3726 5.5693 5.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3257-0.3183 ( 11792 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.2575 -7.2575 -6.6134 -6.6134 -5.1734 -5.1734 -4.8494 -4.8494 -3.7056 -3.7056 -3.2756 -3.2756 -2.6147 -2.6147 -2.4503 -2.4503 -2.3108 -2.3108 -2.0430 -2.0430 -1.8314 -1.8314 -1.7149 -1.7149 4.9378 4.9378 5.0327 5.0327 5.4332 5.4332 5.5178 5.5178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3257-0.0324 ( 11816 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.5225 -7.5225 -6.4057 -6.4057 -5.4078 -5.4078 -5.3567 -5.3567 -3.5429 -3.5429 -2.8908 -2.8908 -2.5884 -2.5884 -2.1318 -2.1318 -1.9999 -1.9999 -1.8530 -1.8530 -1.7017 -1.7017 -1.5113 -1.5113 4.2291 4.2291 4.8950 4.8950 5.4491 5.4491 5.6879 5.6880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3257 0.2534 ( 11787 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.3590 -7.3590 -6.2454 -6.2454 -5.2728 -5.2728 -5.2483 -5.2483 -3.6974 -3.6974 -3.1933 -3.1933 -2.5675 -2.5675 -2.4020 -2.4020 -2.1640 -2.1640 -2.0300 -2.0300 -1.8665 -1.8665 -1.7127 -1.7127 4.9719 4.9719 5.1079 5.1079 5.3945 5.3945 5.5529 5.5529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5080-0.5656 ( 11790 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.5270 -6.5270 -5.6775 -5.6775 -5.2628 -5.2628 -4.6465 -4.6465 -4.1377 -4.1377 -4.0271 -4.0271 -3.2986 -3.2986 -2.8325 -2.8325 -2.6821 -2.6821 -2.4873 -2.4873 -2.1812 -2.1812 -2.1337 -2.1337 4.6816 4.6816 4.9971 4.9971 5.3396 5.3396 5.8941 5.8942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5080-0.2798 ( 11792 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.9506 -6.9506 -6.0841 -6.0841 -5.0766 -5.0766 -4.3616 -4.3616 -3.9260 -3.9260 -3.4280 -3.4280 -3.1944 -3.1944 -3.0995 -3.0995 -2.6518 -2.6518 -2.3787 -2.3787 -2.2594 -2.2594 -2.0299 -2.0299 4.6304 4.6304 5.0495 5.0495 5.6045 5.6045 5.9937 5.9937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5080 0.0061 ( 11775 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.1301 -7.1301 -6.7671 -6.7671 -5.5267 -5.5267 -4.3646 -4.3646 -3.5514 -3.5514 -3.1756 -3.1756 -2.8323 -2.8323 -2.6137 -2.6137 -2.2313 -2.2313 -2.0772 -2.0772 -1.8490 -1.8490 -1.7629 -1.7629 4.7409 4.7409 5.0243 5.0243 5.4077 5.4077 5.5252 5.5252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5080-1.4232 ( 11796 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.1205 -7.1205 -6.9192 -6.9192 -5.8167 -5.8167 -5.0222 -5.0222 -3.3454 -3.3454 -2.8647 -2.8647 -2.3722 -2.3722 -2.1156 -2.1156 -2.1087 -2.1087 -1.8848 -1.8848 -1.5947 -1.5947 -1.5944 -1.5944 4.1962 4.1962 4.7344 4.7344 5.2994 5.2994 5.3952 5.3952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5080-1.1373 ( 11793 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.0638 -7.0638 -6.3812 -6.3812 -5.7710 -5.7710 -5.3730 -5.3730 -3.7243 -3.7243 -2.8523 -2.8523 -2.3409 -2.3409 -2.3025 -2.3025 -2.1648 -2.1648 -1.9415 -1.9415 -1.7874 -1.7874 -1.6990 -1.6990 4.8159 4.8159 4.9726 4.9726 5.2442 5.2442 5.4826 5.4826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5080-0.8515 ( 11781 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.6593 -6.6593 -5.9136 -5.9136 -5.5212 -5.5212 -4.9947 -4.9947 -4.4743 -4.4743 -3.4736 -3.4736 -2.7214 -2.7214 -2.5997 -2.5997 -2.3627 -2.3627 -2.2450 -2.2450 -2.0496 -2.0496 -1.9267 -1.9267 4.8791 4.8791 5.0682 5.0682 5.2711 5.2711 5.5858 5.5858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3413-0.3446 ( 11797 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.2213 -7.2213 -5.4658 -5.4658 -5.1288 -5.1288 -4.1439 -4.1439 -3.9488 -3.9488 -3.6644 -3.6644 -3.4654 -3.4654 -2.8824 -2.8824 -2.7612 -2.7612 -2.5268 -2.5268 -2.4256 -2.4256 -2.0727 -2.0727 4.7485 4.7485 5.4280 5.4280 5.9295 5.9295 6.0016 6.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3413-0.0588 ( 11795 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.5035 -7.5035 -6.1384 -6.1384 -5.7392 -5.7392 -3.7906 -3.7906 -3.4313 -3.4313 -3.2769 -3.2769 -3.0014 -3.0014 -2.7537 -2.7537 -2.4697 -2.4697 -2.3663 -2.3663 -2.0485 -2.0485 -1.7420 -1.7420 4.7724 4.7724 5.2130 5.2130 5.5757 5.5757 5.6350 5.6351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3413 0.2270 ( 11790 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.3710 -7.3710 -6.5611 -6.5611 -6.1267 -6.1267 -4.4401 -4.4401 -3.2280 -3.2280 -2.7416 -2.7416 -2.7374 -2.7374 -2.3672 -2.3672 -2.1435 -2.1435 -1.9842 -1.9842 -1.8045 -1.8045 -1.5467 -1.5467 4.3309 4.3309 4.7606 4.7606 5.0370 5.0370 5.3646 5.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3413-1.2022 ( 11796 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -6.8273 -6.8273 -6.6129 -6.6129 -6.1513 -6.1513 -4.9218 -4.9218 -3.6977 -3.6977 -2.7378 -2.7378 -2.3577 -2.3577 -2.2887 -2.2887 -2.1535 -2.1535 -2.1323 -2.1323 -1.8071 -1.8071 -1.7553 -1.7553 4.6965 4.6965 4.9417 4.9417 5.1079 5.1079 5.4771 5.4771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3413-0.9163 ( 11806 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.4070 -6.4070 -5.9773 -5.9773 -5.8109 -5.8109 -5.0382 -5.0382 -4.6119 -4.6119 -3.3140 -3.3140 -2.7323 -2.7323 -2.5127 -2.5127 -2.3447 -2.3447 -2.1577 -2.1577 -1.9714 -1.9714 -1.8992 -1.8992 4.7792 4.7792 4.9786 4.9786 5.0671 5.0671 5.5848 5.5848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3413-0.6305 ( 11785 PWs) bands (ev): -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.6489 -6.6489 -5.2967 -5.2967 -5.1238 -5.1238 -4.6673 -4.6673 -4.5976 -4.5976 -4.1538 -4.1538 -3.2300 -3.2300 -2.9041 -2.9041 -2.5970 -2.5970 -2.4787 -2.4787 -2.2481 -2.2481 -1.9353 -1.9353 4.8379 4.8379 5.1401 5.1401 5.3927 5.3927 5.8079 5.8079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1745-0.1237 ( 11775 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.7085 -7.7085 -5.8125 -5.8125 -5.4392 -5.4392 -3.9131 -3.9131 -3.6107 -3.6107 -3.1907 -3.1907 -3.0374 -3.0374 -2.8401 -2.8401 -2.6401 -2.6401 -2.3814 -2.3814 -2.0991 -2.0991 -1.9008 -1.9008 4.8591 4.8591 5.3315 5.3315 5.7639 5.7639 6.0630 6.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1745 0.1622 ( 11778 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.6724 -7.6724 -6.2829 -6.2829 -5.8760 -5.8760 -3.8703 -3.8703 -3.3541 -3.3541 -3.2683 -3.2683 -2.7342 -2.7342 -2.6483 -2.6483 -2.1844 -2.1844 -2.1456 -2.1456 -1.9120 -1.9120 -1.5229 -1.5229 4.5770 4.5770 4.7178 4.7178 4.8949 4.8949 5.7485 5.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1745 0.4480 ( 11771 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.2039 -7.2039 -6.4177 -6.4177 -5.9810 -5.9810 -4.3188 -4.3188 -3.5641 -3.5641 -2.9495 -2.9495 -2.7004 -2.7004 -2.5274 -2.5274 -2.3043 -2.3043 -2.2239 -2.2239 -1.9404 -1.9404 -1.7138 -1.7138 4.6860 4.6860 5.0662 5.0662 5.2852 5.2852 5.4804 5.4804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1745-0.9812 ( 11785 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.3544 -6.3544 -6.3080 -6.3080 -5.7299 -5.7299 -4.5604 -4.5604 -4.5162 -4.5162 -3.4674 -3.4674 -2.9570 -2.9570 -2.4469 -2.4469 -2.3406 -2.3406 -2.1516 -2.1516 -2.0967 -2.0967 -1.9835 -1.9835 4.5328 4.5328 4.8861 4.8861 4.9416 4.9416 6.0641 6.0651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1745-0.6954 ( 11785 PWs) bands (ev): -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.6489 -6.6489 -5.2967 -5.2967 -5.1238 -5.1238 -4.6673 -4.6673 -4.5976 -4.5976 -4.1538 -4.1538 -3.2300 -3.2300 -2.9041 -2.9041 -2.5970 -2.5970 -2.4787 -2.4787 -2.2481 -2.2481 -1.9353 -1.9353 4.8379 4.8379 5.1401 5.1401 5.3927 5.3927 5.8079 5.8079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1745-0.4095 ( 11780 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.3232 -7.3232 -5.1374 -5.1374 -4.8639 -4.8639 -4.3964 -4.3964 -4.1825 -4.1825 -3.7030 -3.7030 -3.2862 -3.2862 -2.9898 -2.9898 -2.8003 -2.8003 -2.7075 -2.7075 -2.4365 -2.4365 -2.0167 -2.0167 5.0404 5.0404 5.8617 5.8617 5.9988 5.9988 6.2357 6.2357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0155-0.1946 ( 11760 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.2039 -7.2039 -7.2039 -7.2039 -4.8231 -4.8231 -4.8230 -4.8230 -3.3992 -3.3992 -3.3992 -3.3992 -2.6255 -2.6255 -2.6255 -2.6255 -1.9662 -1.9662 -1.9662 -1.9662 -1.5807 -1.5807 -1.5807 -1.5807 4.5376 4.5376 4.5376 4.5376 5.3878 5.3878 5.3878 5.3879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0155 0.0912 ( 11785 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.2899 -7.2899 -6.7071 -6.7071 -4.8513 -4.8513 -4.7276 -4.7276 -3.7437 -3.7437 -3.2208 -3.2208 -2.8037 -2.8037 -2.7702 -2.7702 -2.2784 -2.2784 -1.9771 -1.9771 -1.8928 -1.8928 -1.7416 -1.7416 5.0119 5.0119 5.0353 5.0353 5.3770 5.3770 5.6390 5.6390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0155 0.3771 ( 11781 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.9822 -6.9822 -5.8776 -5.8776 -5.0135 -5.0135 -4.6987 -4.6987 -4.1221 -4.1221 -3.7364 -3.7364 -2.9681 -2.9681 -2.7405 -2.7405 -2.6751 -2.6751 -2.4246 -2.4246 -2.1570 -2.1570 -1.9576 -1.9576 4.9557 4.9557 5.3706 5.3706 5.5142 5.5142 5.7264 5.7264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0155-1.0521 ( 11810 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.6081 -6.6081 -5.5229 -5.5229 -5.1367 -5.1367 -4.7001 -4.7001 -4.4851 -4.4851 -3.4676 -3.4676 -3.4574 -3.4574 -3.1832 -3.1832 -2.7916 -2.7916 -2.4163 -2.4163 -2.2010 -2.2010 -1.9695 -1.9695 4.9099 4.9099 5.3436 5.3436 5.3610 5.3610 5.5900 5.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1823 0.0264 ( 11783 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.2254 -7.2254 -6.7868 -6.7868 -5.1909 -5.1909 -4.3288 -4.3288 -3.4337 -3.4337 -3.2536 -3.2536 -3.0894 -3.0894 -2.8201 -2.8201 -2.2163 -2.2163 -2.0472 -2.0472 -1.8392 -1.8392 -1.7972 -1.7972 4.8335 4.8335 5.0600 5.0600 5.4463 5.4463 5.6365 5.6365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1823 0.3122 ( 11783 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -7.0024 -7.0024 -6.0407 -6.0407 -4.8316 -4.8316 -4.5632 -4.5632 -3.9039 -3.9039 -3.4337 -3.4337 -3.3162 -3.3162 -3.0627 -3.0627 -2.5243 -2.5243 -2.4729 -2.4729 -2.3480 -2.3480 -1.9916 -1.9916 4.7909 4.7909 5.2003 5.2003 5.7746 5.7746 5.8034 5.8034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1823 0.5981 ( 11794 PWs) bands (ev): -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.5742 -6.5742 -5.4609 -5.4609 -5.4025 -5.4025 -4.5772 -4.5772 -4.3553 -4.3553 -3.8711 -3.8711 -3.1480 -3.1480 -3.0173 -3.0173 -2.8180 -2.8180 -2.4922 -2.4922 -2.1451 -2.1451 -2.0593 -2.0593 4.8101 4.8101 5.2130 5.2130 5.4308 5.4308 5.7167 5.7167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1823-0.8312 ( 11778 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.8026 -6.8026 -5.7760 -5.7760 -5.3695 -5.3695 -5.0516 -5.0516 -4.3689 -4.3689 -3.5383 -3.5383 -2.7697 -2.7697 -2.6700 -2.6700 -2.3635 -2.3635 -2.3630 -2.3630 -2.0473 -2.0473 -1.9368 -1.9368 4.9538 4.9538 5.1758 5.1758 5.3615 5.3615 5.5530 5.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1823-0.5453 ( 11792 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -7.1819 -7.1819 -6.4954 -6.4954 -5.4843 -5.4843 -5.1171 -5.1171 -3.6796 -3.6796 -3.1271 -3.1271 -2.4385 -2.4385 -2.3387 -2.3387 -2.1816 -2.1816 -2.0841 -2.0841 -1.7823 -1.7823 -1.7096 -1.7096 4.8627 4.8627 5.0001 5.0001 5.3640 5.3640 5.5022 5.5022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1823-0.2595 ( 11796 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.1912 -7.1912 -7.0505 -7.0505 -5.4846 -5.4846 -4.7433 -4.7433 -3.5275 -3.5275 -2.8771 -2.8771 -2.6938 -2.6938 -2.2785 -2.2785 -2.0713 -2.0713 -1.8912 -1.8912 -1.6151 -1.6151 -1.5578 -1.5578 4.3080 4.3080 4.6824 4.6824 5.3790 5.3790 5.3797 5.3797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3490 0.2473 ( 11799 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.8579 -6.8579 -6.1026 -6.1026 -5.3390 -5.3390 -4.2698 -4.2698 -3.9659 -3.9659 -3.6066 -3.6066 -3.1151 -3.1151 -2.9177 -2.9177 -2.6013 -2.6013 -2.3184 -2.3184 -2.1637 -2.1637 -2.0606 -2.0606 4.4843 4.4843 4.9256 4.9256 5.3371 5.3371 6.1538 6.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3490 0.5332 ( 11798 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.4545 -6.4545 -5.8820 -5.8820 -5.0879 -5.0879 -4.7033 -4.7033 -4.1609 -4.1609 -3.9973 -3.9973 -3.4105 -3.4105 -2.7484 -2.7484 -2.5234 -2.5234 -2.4502 -2.4502 -2.2649 -2.2649 -2.1742 -2.1742 4.5377 4.5377 4.7141 4.7141 5.2737 5.2737 5.8937 5.8937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3490 0.8190 ( 11786 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.4887 -6.4887 -6.1311 -6.1311 -5.6469 -5.6469 -4.8052 -4.8052 -4.5262 -4.5262 -3.4582 -3.4582 -2.7879 -2.7879 -2.5047 -2.5047 -2.3682 -2.3682 -2.1591 -2.1591 -2.0697 -2.0697 -1.9427 -1.9427 4.7042 4.7042 4.9833 4.9833 5.0804 5.0804 5.7348 5.7348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3490-0.6102 ( 11800 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -6.9053 -6.9053 -6.3436 -6.3436 -6.0256 -6.0256 -5.5029 -5.5029 -3.7628 -3.7628 -2.6083 -2.6083 -2.3055 -2.3055 -2.2393 -2.2393 -2.1706 -2.1706 -1.8643 -1.8643 -1.8601 -1.8601 -1.6565 -1.6565 4.8045 4.8045 4.9389 4.9389 5.1432 5.1432 5.4642 5.4643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3490-0.3243 ( 11820 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -7.0076 -7.0076 -6.7640 -6.7640 -6.1226 -6.1226 -5.3229 -5.3229 -3.2923 -3.2923 -2.6523 -2.6523 -2.1485 -2.1485 -2.1353 -2.1353 -1.9722 -1.9722 -1.8823 -1.8823 -1.6827 -1.6827 -1.5465 -1.5465 4.1048 4.1048 4.7968 4.7968 5.2253 5.2253 5.3795 5.3795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3490-0.0385 ( 11783 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -6.9958 -6.9958 -6.7075 -6.7075 -5.8537 -5.8537 -4.6173 -4.6173 -3.6234 -3.6234 -2.9922 -2.9922 -2.5387 -2.5387 -2.3918 -2.3918 -2.2633 -2.2633 -2.1041 -2.1041 -1.8221 -1.8221 -1.7589 -1.7589 4.6931 4.6931 4.9803 4.9803 5.2419 5.2419 5.5099 5.5099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4847-0.8575 ( 11796 PWs) bands (ev): -98.3724 -98.3724 -98.3724 -98.3724 -98.3723 -98.3723 -98.3723 -98.3723 -98.2716 -98.2716 -98.2716 -98.2716 -6.2240 -6.2240 -6.2240 -6.2240 -4.7884 -4.7884 -4.7884 -4.7884 -4.2049 -4.2049 -4.2049 -4.2049 -3.0739 -3.0739 -3.0739 -3.0739 -2.3440 -2.3440 -2.3440 -2.3440 -2.2697 -2.2697 -2.2697 -2.2697 4.4035 4.4035 4.4035 4.4035 5.4031 5.4031 5.4031 5.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4847-0.5717 ( 11776 PWs) bands (ev): -98.3728 -98.3728 -98.3728 -98.3728 -98.3719 -98.3719 -98.3719 -98.3719 -98.2716 -98.2716 -98.2716 -98.2716 -6.5561 -6.5561 -6.1649 -6.1649 -5.7229 -5.7229 -4.4642 -4.4642 -4.2788 -4.2788 -3.5215 -3.5215 -3.1125 -3.1125 -2.4830 -2.4830 -2.3226 -2.3226 -2.2830 -2.2830 -2.0624 -2.0624 -2.0391 -2.0391 4.4208 4.4208 4.8109 4.8109 4.9711 4.9711 6.3228 6.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4847-0.2858 ( 11808 PWs) bands (ev): -98.3731 -98.3731 -98.3731 -98.3731 -98.3716 -98.3716 -98.3716 -98.3716 -98.2716 -98.2716 -98.2716 -98.2716 -6.6357 -6.6357 -6.5449 -6.5449 -6.3506 -6.3506 -5.2072 -5.2072 -3.7509 -3.7509 -2.5392 -2.5392 -2.3050 -2.3050 -2.2262 -2.2262 -2.1540 -2.1540 -1.9821 -1.9821 -1.8911 -1.8911 -1.6822 -1.6822 4.7467 4.7467 4.8990 4.8990 5.0582 5.0582 5.4620 5.4620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4847-1.7151 ( 11812 PWs) bands (ev): -98.3732 -98.3732 -98.3732 -98.3732 -98.3715 -98.3715 -98.3715 -98.3715 -98.2716 -98.2716 -98.2716 -98.2716 -6.7210 -6.7210 -6.5667 -6.5667 -6.5418 -6.5418 -5.6749 -5.6749 -3.3144 -3.3144 -2.2249 -2.2249 -2.1050 -2.1050 -1.9845 -1.9845 -1.9834 -1.9834 -1.8800 -1.8800 -1.8343 -1.8343 -1.4596 -1.4596 4.0233 4.0233 4.9012 4.9012 5.1678 5.1679 5.3041 5.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0583 ev ! total energy = -190.73895453 Ry Harris-Foulkes estimate = -190.73895453 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -145.00449206 Ry hartree contribution = 53.36960077 Ry xc contribution = -42.85135290 Ry ewald contribution = -56.25271033 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BeH2.save init_run : 9.64s CPU 9.81s WALL ( 1 calls) electrons : 166.55s CPU 168.07s WALL ( 1 calls) Called by init_run: wfcinit : 9.05s CPU 9.16s WALL ( 1 calls) potinit : 0.21s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 121.62s CPU 122.86s WALL ( 8 calls) sum_band : 43.91s CPU 44.11s WALL ( 8 calls) v_of_rho : 0.40s CPU 0.41s WALL ( 9 calls) v_h : 0.03s CPU 0.03s WALL ( 9 calls) v_xc : 0.37s CPU 0.38s WALL ( 9 calls) newd : 0.29s CPU 0.31s WALL ( 9 calls) mix_rho : 0.18s CPU 0.18s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.44s WALL ( 1292 calls) cegterg : 119.11s CPU 120.12s WALL ( 608 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.32s WALL ( 608 calls) addusdens : 0.32s CPU 0.32s WALL ( 8 calls) Called by *egterg: h_psi : 101.73s CPU 102.72s WALL ( 2618 calls) s_psi : 2.02s CPU 1.96s WALL ( 2618 calls) g_psi : 0.23s CPU 0.20s WALL ( 1934 calls) cdiaghg : 12.06s CPU 12.24s WALL ( 2542 calls) cegterg:over : 3.48s CPU 3.44s WALL ( 1934 calls) cegterg:upda : 3.42s CPU 3.37s WALL ( 1934 calls) cegterg:last : 0.91s CPU 0.92s WALL ( 608 calls) cdiaghg:chol : 0.78s CPU 0.77s WALL ( 2542 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 2542 calls) cdiaghg:para : 0.66s CPU 0.72s WALL ( 5084 calls) Called by h_psi: h_psi:vloc : 95.62s CPU 96.52s WALL ( 2618 calls) h_psi:vnl : 5.67s CPU 5.82s WALL ( 2618 calls) add_vuspsi : 2.13s CPU 2.21s WALL ( 2618 calls) General routines calbec : 4.72s CPU 4.79s WALL ( 3226 calls) fft : 0.72s CPU 0.70s WALL ( 262 calls) ffts : 0.03s CPU 0.03s WALL ( 68 calls) fftw : 99.06s CPU 99.38s WALL ( 377308 calls) interpolate : 0.24s CPU 0.23s WALL ( 68 calls) Parallel routines fft_scatter : 34.62s CPU 34.57s WALL ( 377638 calls) PWSCF : 3m 2.70s CPU 3m 6.69s WALL This run was terminated on: 14:26:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=