Program PWSCF v.5.1.1 starts on 21May2015 at 22: 3: 8 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 14 4 2345 370 61 Max 50 15 5 2352 394 67 Sum 2397 717 217 112803 18251 3067 bravais-lattice index = 14 lattice parameter (alat) = 5.4783 a.u. unit-cell volume = 406.8027 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.478316 celldm(2)= 1.554329 celldm(3)= 1.592618 celldm(4)= 0.031236 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 1.554329 0.000000 ) a(3) = ( 0.000000 0.049748 1.591841 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.643364 -0.020106 ) b(3) = ( 0.000000 0.000000 0.628203 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) 4 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 = 2 180 deg rotation - cart. axis [1,0,0] 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 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1256407), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2512814), wk = 0.0100000 k( 4) = ( 0.0000000 0.1286729 -0.0040212), wk = 0.0100000 k( 5) = ( 0.0000000 0.1286729 0.1216195), wk = 0.0100000 k( 6) = ( 0.0000000 0.1286729 0.2472602), wk = 0.0100000 k( 7) = ( 0.0000000 0.1286729 -0.2553026), wk = 0.0100000 k( 8) = ( 0.0000000 0.1286729 -0.1296619), wk = 0.0100000 k( 9) = ( 0.0000000 0.2573458 -0.0080425), wk = 0.0100000 k( 10) = ( 0.0000000 0.2573458 0.1175982), wk = 0.0100000 k( 11) = ( 0.0000000 0.2573458 0.2432389), wk = 0.0100000 k( 12) = ( 0.0000000 0.2573458 -0.2593238), wk = 0.0100000 k( 13) = ( 0.0000000 0.2573458 -0.1336831), wk = 0.0100000 k( 14) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 15) = ( 0.1250000 -0.0000000 0.1256407), wk = 0.0200000 k( 16) = ( 0.1250000 -0.0000000 0.2512814), wk = 0.0200000 k( 17) = ( 0.1250000 0.1286729 -0.0040212), wk = 0.0200000 k( 18) = ( 0.1250000 0.1286729 0.1216195), wk = 0.0200000 k( 19) = ( 0.1250000 0.1286729 0.2472602), wk = 0.0200000 k( 20) = ( 0.1250000 0.1286729 -0.2553026), wk = 0.0200000 k( 21) = ( 0.1250000 0.1286729 -0.1296619), wk = 0.0200000 k( 22) = ( 0.1250000 0.2573458 -0.0080425), wk = 0.0200000 k( 23) = ( 0.1250000 0.2573458 0.1175982), wk = 0.0200000 k( 24) = ( 0.1250000 0.2573458 0.2432389), wk = 0.0200000 k( 25) = ( 0.1250000 0.2573458 -0.2593238), wk = 0.0200000 k( 26) = ( 0.1250000 0.2573458 -0.1336831), wk = 0.0200000 k( 27) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 28) = ( 0.2500000 -0.0000000 0.1256407), wk = 0.0200000 k( 29) = ( 0.2500000 -0.0000000 0.2512814), wk = 0.0200000 k( 30) = ( 0.2500000 0.1286729 -0.0040212), wk = 0.0200000 k( 31) = ( 0.2500000 0.1286729 0.1216195), wk = 0.0200000 k( 32) = ( 0.2500000 0.1286729 0.2472602), wk = 0.0200000 k( 33) = ( 0.2500000 0.1286729 -0.2553026), wk = 0.0200000 k( 34) = ( 0.2500000 0.1286729 -0.1296619), wk = 0.0200000 k( 35) = ( 0.2500000 0.2573458 -0.0080425), wk = 0.0200000 k( 36) = ( 0.2500000 0.2573458 0.1175982), wk = 0.0200000 k( 37) = ( 0.2500000 0.2573458 0.2432389), wk = 0.0200000 k( 38) = ( 0.2500000 0.2573458 -0.2593238), wk = 0.0200000 k( 39) = ( 0.2500000 0.2573458 -0.1336831), wk = 0.0200000 k( 40) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 41) = ( 0.3750000 -0.0000000 0.1256407), wk = 0.0200000 k( 42) = ( 0.3750000 -0.0000000 0.2512814), wk = 0.0200000 k( 43) = ( 0.3750000 0.1286729 -0.0040212), wk = 0.0200000 k( 44) = ( 0.3750000 0.1286729 0.1216195), wk = 0.0200000 k( 45) = ( 0.3750000 0.1286729 0.2472602), wk = 0.0200000 k( 46) = ( 0.3750000 0.1286729 -0.2553026), wk = 0.0200000 k( 47) = ( 0.3750000 0.1286729 -0.1296619), wk = 0.0200000 k( 48) = ( 0.3750000 0.2573458 -0.0080425), wk = 0.0200000 k( 49) = ( 0.3750000 0.2573458 0.1175982), wk = 0.0200000 k( 50) = ( 0.3750000 0.2573458 0.2432389), wk = 0.0200000 k( 51) = ( 0.3750000 0.2573458 -0.2593238), wk = 0.0200000 k( 52) = ( 0.3750000 0.2573458 -0.1336831), wk = 0.0200000 k( 53) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 54) = ( -0.5000000 0.0000000 0.1256407), wk = 0.0100000 k( 55) = ( -0.5000000 0.0000000 0.2512814), wk = 0.0100000 k( 56) = ( -0.5000000 0.1286729 -0.0040212), wk = 0.0100000 k( 57) = ( -0.5000000 0.1286729 0.1216195), wk = 0.0100000 k( 58) = ( -0.5000000 0.1286729 0.2472602), wk = 0.0100000 k( 59) = ( -0.5000000 0.1286729 -0.2553026), wk = 0.0100000 k( 60) = ( -0.5000000 0.1286729 -0.1296619), wk = 0.0100000 k( 61) = ( -0.5000000 0.2573458 -0.0080425), wk = 0.0100000 k( 62) = ( -0.5000000 0.2573458 0.1175982), wk = 0.0100000 k( 63) = ( -0.5000000 0.2573458 0.2432389), wk = 0.0100000 k( 64) = ( -0.5000000 0.2573458 -0.2593238), wk = 0.0100000 k( 65) = ( -0.5000000 0.2573458 -0.1336831), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0100000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0100000 k( 14) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0100000 k( 15) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 18) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0200000 k( 19) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0200000 k( 20) = ( 0.1250000 0.2000000 -0.4000000), wk = 0.0200000 k( 21) = ( 0.1250000 0.2000000 -0.2000000), wk = 0.0200000 k( 22) = ( 0.1250000 0.4000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0200000 k( 24) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0200000 k( 25) = ( 0.1250000 0.4000000 -0.4000000), wk = 0.0200000 k( 26) = ( 0.1250000 0.4000000 -0.2000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0100000 k( 28) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 30) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 31) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 32) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 34) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 35) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 36) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 37) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 39) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 40) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0100000 k( 41) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0200000 k( 42) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0200000 k( 43) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0200000 k( 45) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0200000 k( 46) = ( 0.3750000 0.2000000 -0.4000000), wk = 0.0200000 k( 47) = ( 0.3750000 0.2000000 -0.2000000), wk = 0.0200000 k( 48) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0200000 k( 50) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0200000 k( 51) = ( 0.3750000 0.4000000 -0.4000000), wk = 0.0200000 k( 52) = ( 0.3750000 0.4000000 -0.2000000), wk = 0.0200000 k( 53) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 54) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 55) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 56) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0100000 k( 57) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0100000 k( 58) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0100000 k( 59) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0100000 k( 60) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0100000 k( 61) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0100000 k( 62) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0100000 k( 63) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0100000 k( 64) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0100000 k( 65) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0100000 Dense grid: 112803 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 18251 G-vectors FFT dimensions: ( 25, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 100, 60) NL pseudopotentials 0.09 Mb ( 50, 124) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2351) G-vector shells 0.02 Mb ( 2260) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 100, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.99818, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 57.6 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs total energy = -420.21501107 Ry Harris-Foulkes estimate = -421.60121229 Ry estimated scf accuracy < 3.06557823 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-03, avg # of iterations = 4.2 total cpu time spent up to now is 92.4 secs total energy = -420.66353261 Ry Harris-Foulkes estimate = -421.28419934 Ry estimated scf accuracy < 2.28194849 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 1.2 total cpu time spent up to now is 102.8 secs total energy = -420.98732810 Ry Harris-Foulkes estimate = -421.04527603 Ry estimated scf accuracy < 0.42213692 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 4.0 total cpu time spent up to now is 120.1 secs total energy = -421.10182124 Ry Harris-Foulkes estimate = -421.14724404 Ry estimated scf accuracy < 0.27616528 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 130.1 secs total energy = -421.07152927 Ry Harris-Foulkes estimate = -421.11081681 Ry estimated scf accuracy < 0.09137968 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.3 total cpu time spent up to now is 149.4 secs total energy = -421.10784570 Ry Harris-Foulkes estimate = -421.13409439 Ry estimated scf accuracy < 0.19096227 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 159.3 secs total energy = -421.10507134 Ry Harris-Foulkes estimate = -421.11302968 Ry estimated scf accuracy < 0.06511026 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.8 total cpu time spent up to now is 171.7 secs total energy = -421.10831705 Ry Harris-Foulkes estimate = -421.10869473 Ry estimated scf accuracy < 0.01811476 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 4.6 total cpu time spent up to now is 188.6 secs total energy = -421.11139884 Ry Harris-Foulkes estimate = -421.11171928 Ry estimated scf accuracy < 0.00272774 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-06, avg # of iterations = 2.9 total cpu time spent up to now is 202.1 secs total energy = -421.11155371 Ry Harris-Foulkes estimate = -421.11162699 Ry estimated scf accuracy < 0.00083302 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.7 total cpu time spent up to now is 214.4 secs total energy = -421.11149568 Ry Harris-Foulkes estimate = -421.11159212 Ry estimated scf accuracy < 0.00040298 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 5.1 total cpu time spent up to now is 232.3 secs total energy = -421.11161114 Ry Harris-Foulkes estimate = -421.11161723 Ry estimated scf accuracy < 0.00005454 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.0 total cpu time spent up to now is 247.7 secs total energy = -421.11161928 Ry Harris-Foulkes estimate = -421.11162126 Ry estimated scf accuracy < 0.00001416 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 4.4 total cpu time spent up to now is 264.0 secs total energy = -421.11162234 Ry Harris-Foulkes estimate = -421.11162194 Ry estimated scf accuracy < 0.00000096 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 4.8 total cpu time spent up to now is 283.5 secs total energy = -421.11162282 Ry Harris-Foulkes estimate = -421.11162272 Ry estimated scf accuracy < 0.00000035 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.99E-10, avg # of iterations = 1.7 negative rho (up, down): 3.991E-08 0.000E+00 total cpu time spent up to now is 294.4 secs total energy = -421.11162297 Ry Harris-Foulkes estimate = -421.11162285 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 4.5 negative rho (up, down): 3.082E-07 0.000E+00 total cpu time spent up to now is 313.9 secs total energy = -421.11162310 Ry Harris-Foulkes estimate = -421.11162302 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.1 negative rho (up, down): 4.767E-07 0.000E+00 total cpu time spent up to now is 323.9 secs total energy = -421.11162314 Ry Harris-Foulkes estimate = -421.11162311 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.4 negative rho (up, down): 5.805E-07 0.000E+00 total cpu time spent up to now is 335.6 secs total energy = -421.11162316 Ry Harris-Foulkes estimate = -421.11162314 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 4.4 negative rho (up, down): 7.698E-07 0.000E+00 total cpu time spent up to now is 353.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2283 PWs) bands (ev): -54.9912 -54.9912 -54.9011 -54.9011 -29.3677 -29.3677 -29.2852 -29.2852 -28.5811 -28.5811 -28.5027 -28.5027 -28.3912 -28.3912 -28.2443 -28.2443 -9.2219 -9.2219 -7.7017 -7.7017 -7.4873 -7.4873 -7.2177 -7.2177 3.1633 3.1633 3.8440 3.8440 3.9551 3.9551 5.5679 5.5679 6.2797 6.2797 6.2939 6.2939 6.5784 6.5784 7.1391 7.1391 8.7001 8.7001 8.7578 8.7578 8.8811 8.8811 9.2511 9.2511 9.8763 9.8763 10.1713 10.1713 10.7591 10.7591 10.7980 10.7980 10.8335 10.8335 12.8490 12.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4092 0.4092 0.0384 0.0384 0.0029 0.0029 0.0000 0.0000 k = 0.0000 0.0000 0.1256 ( 2284 PWs) bands (ev): -54.9911 -54.9911 -54.9011 -54.9011 -29.3635 -29.3635 -29.2894 -29.2894 -28.5783 -28.5783 -28.5021 -28.5021 -28.3947 -28.3947 -28.2453 -28.2453 -9.0748 -9.0748 -7.6957 -7.6957 -7.6239 -7.6239 -7.3005 -7.3005 3.4730 3.4730 4.0438 4.0438 4.2653 4.2653 5.6292 5.6292 6.0388 6.0388 6.1975 6.1975 6.3470 6.3470 7.0626 7.0626 8.0293 8.0293 8.2984 8.2984 8.5788 8.5788 9.1577 9.1577 10.2038 10.2038 10.3463 10.3463 11.0736 11.0736 11.0913 11.0913 11.2099 11.2099 12.8311 12.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2513 ( 2270 PWs) bands (ev): -54.9909 -54.9909 -54.9013 -54.9013 -29.3555 -29.3555 -29.2975 -29.2975 -28.5734 -28.5734 -28.5012 -28.5012 -28.4006 -28.4006 -28.2469 -28.2469 -8.6737 -8.6737 -8.1241 -8.1241 -7.5652 -7.5652 -7.4356 -7.4356 4.1808 4.1808 4.5651 4.5651 5.1938 5.1938 5.3214 5.3214 5.4674 5.4674 5.7442 5.7442 6.4419 6.4419 6.6081 6.6081 7.0848 7.0848 7.6319 7.6319 8.5106 8.5106 8.8512 8.8512 10.4539 10.4539 10.5965 10.5965 11.6011 11.6011 11.6858 11.6858 11.7453 11.7453 12.3230 12.3230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1287-0.0040 ( 2295 PWs) bands (ev): -54.9911 -54.9911 -54.9012 -54.9012 -29.3635 -29.3635 -29.2894 -29.2894 -28.5782 -28.5782 -28.5021 -28.5021 -28.3947 -28.3947 -28.2453 -28.2453 -9.0716 -9.0716 -7.6723 -7.6723 -7.6308 -7.6308 -7.3236 -7.3236 3.4656 3.4656 4.0624 4.0624 4.2333 4.2333 5.6312 5.6312 5.9833 5.9833 6.2689 6.2689 6.3314 6.3314 7.0751 7.0751 8.0355 8.0355 8.3042 8.3042 8.5582 8.5582 9.2104 9.2104 10.2054 10.2054 10.3552 10.3552 11.0561 11.0561 11.0801 11.0801 11.2258 11.2258 12.7725 12.7725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1287 0.1216 ( 2272 PWs) bands (ev): -54.9911 -54.9911 -54.9012 -54.9012 -29.3625 -29.3625 -29.2914 -29.2914 -28.5755 -28.5755 -28.5059 -28.5059 -28.3919 -28.3919 -28.2468 -28.2468 -9.0016 -9.0016 -7.6344 -7.6344 -7.5715 -7.5715 -7.5179 -7.5179 3.2497 3.2497 4.4673 4.4673 4.6893 4.6893 5.3926 5.3926 5.5421 5.5421 6.4665 6.4665 6.6462 6.6462 7.1663 7.1663 7.7518 7.7518 8.0952 8.0952 8.2457 8.2457 8.9612 8.9612 10.0885 10.0885 10.4539 10.4539 10.8324 10.8324 11.4016 11.4016 11.6817 11.6817 12.7467 12.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1287 0.2473 ( 2275 PWs) bands (ev): -54.9909 -54.9909 -54.9013 -54.9013 -29.3571 -29.3571 -29.2977 -29.2977 -28.5727 -28.5727 -28.5055 -28.5055 -28.3955 -28.3955 -28.2470 -28.2470 -8.7165 -8.7165 -8.0133 -8.0133 -7.5556 -7.5556 -7.5022 -7.5022 3.5243 3.5243 4.5132 4.5132 5.1552 5.1552 5.5887 5.5887 5.7429 5.7429 6.3013 6.3013 6.4065 6.4065 6.8787 6.8787 7.4393 7.4393 7.6631 7.6631 8.0967 8.0967 8.4584 8.4584 10.3197 10.3197 10.4464 10.4464 11.1483 11.1483 11.6794 11.6794 11.9141 11.9141 12.4376 12.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1287-0.2553 ( 2256 PWs) bands (ev): -54.9909 -54.9909 -54.9013 -54.9013 -29.3547 -29.3547 -29.2996 -29.2996 -28.5739 -28.5739 -28.5009 -28.5009 -28.4010 -28.4010 -28.2456 -28.2456 -8.5179 -8.5179 -8.2915 -8.2915 -7.5999 -7.5999 -7.3896 -7.3896 3.9376 3.9376 4.1850 4.1850 5.2535 5.2535 5.5840 5.5840 5.7228 5.7228 6.0858 6.0858 6.2804 6.2804 7.0187 7.0187 7.1311 7.1311 7.9625 7.9625 8.0469 8.0469 8.5621 8.5621 10.1947 10.1947 10.5924 10.5924 11.1452 11.1452 11.6822 11.6822 11.9478 11.9478 12.3778 12.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1287-0.1297 ( 2271 PWs) bands (ev): -54.9910 -54.9910 -54.9012 -54.9012 -29.3592 -29.3592 -29.2939 -29.2939 -28.5772 -28.5772 -28.4989 -28.4989 -28.4005 -28.4005 -28.2446 -28.2446 -8.8952 -8.8952 -7.9014 -7.9014 -7.6559 -7.6559 -7.2918 -7.2918 3.7016 3.7016 4.2894 4.2894 4.5128 4.5128 5.3680 5.3680 5.7616 5.7616 6.2415 6.2415 6.3724 6.3724 6.9505 6.9505 7.9471 7.9471 8.1671 8.1671 8.3222 8.3222 9.0406 9.0406 9.9956 9.9956 10.6018 10.6018 10.8248 10.8248 11.4100 11.4100 11.6916 11.6916 12.6852 12.6852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2573-0.0080 ( 2286 PWs) bands (ev): -54.9910 -54.9910 -54.9013 -54.9013 -29.3554 -29.3554 -29.2975 -29.2975 -28.5733 -28.5733 -28.5012 -28.5012 -28.4008 -28.4008 -28.2471 -28.2471 -8.6633 -8.6633 -8.0903 -8.0903 -7.5902 -7.5902 -7.4632 -7.4632 4.1264 4.1264 4.5382 4.5382 5.1603 5.1603 5.3092 5.3092 5.5730 5.5730 5.7480 5.7480 6.4009 6.4009 6.5916 6.5916 7.1160 7.1160 7.6458 7.6458 8.5720 8.5720 8.9180 8.9180 10.4587 10.4587 10.6050 10.6050 11.5882 11.5882 11.6787 11.6787 11.7493 11.7493 12.2987 12.2987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573 0.1176 ( 2269 PWs) bands (ev): -54.9909 -54.9909 -54.9013 -54.9013 -29.3571 -29.3571 -29.2977 -29.2977 -28.5727 -28.5727 -28.5055 -28.5055 -28.3956 -28.3956 -28.2471 -28.2471 -8.7100 -8.7100 -7.9873 -7.9873 -7.5662 -7.5662 -7.5292 -7.5292 3.5113 3.5113 4.4759 4.4759 5.1915 5.1915 5.5897 5.5897 5.7647 5.7647 6.2226 6.2226 6.3884 6.3884 6.9040 6.9040 7.4592 7.4592 7.6656 7.6656 8.1425 8.1425 8.5208 8.5208 10.3152 10.3152 10.4496 10.4496 11.1438 11.1438 11.6772 11.6772 11.9047 11.9047 12.4309 12.4309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573 0.2432 ( 2269 PWs) bands (ev): -54.9909 -54.9909 -54.9013 -54.9013 -29.3574 -29.3574 -29.2998 -29.2998 -28.5727 -28.5727 -28.5078 -28.5078 -28.3929 -28.3929 -28.2459 -28.2459 -8.6456 -8.6456 -8.0545 -8.0545 -7.6258 -7.6258 -7.4550 -7.4550 3.2565 3.2565 3.9150 3.9150 5.4990 5.4990 5.8195 5.8195 6.2379 6.2379 6.4586 6.4586 6.8735 6.8735 7.2896 7.2896 7.3273 7.3273 7.7674 7.7674 7.8911 7.8911 7.9340 7.9340 10.0337 10.0337 10.1873 10.1873 10.8492 10.8492 11.1588 11.1588 12.2469 12.2469 12.4933 12.4933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2573-0.2593 ( 2264 PWs) bands (ev): -54.9909 -54.9909 -54.9013 -54.9013 -29.3559 -29.3559 -29.3009 -29.3009 -28.5735 -28.5735 -28.5051 -28.5051 -28.3960 -28.3960 -28.2450 -28.2450 -8.5001 -8.5001 -8.2582 -8.2582 -7.6241 -7.6241 -7.4056 -7.4056 3.5054 3.5054 3.7064 3.7064 5.5638 5.5638 5.9204 5.9204 6.1798 6.1798 6.4403 6.4403 6.5483 6.5483 7.3281 7.3281 7.4099 7.4099 7.5168 7.5168 7.9692 7.9692 8.1795 8.1795 9.9319 9.9319 10.3071 10.3071 10.8522 10.8522 11.1563 11.1563 12.3160 12.3160 12.4076 12.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2573-0.1337 ( 2273 PWs) bands (ev): -54.9909 -54.9909 -54.9013 -54.9013 -29.3547 -29.3547 -29.2995 -29.2995 -28.5738 -28.5738 -28.5009 -28.5009 -28.4011 -28.4011 -28.2458 -28.2458 -8.5130 -8.5130 -8.2722 -8.2722 -7.6153 -7.6153 -7.4036 -7.4036 3.9304 3.9304 4.1541 4.1541 5.2441 5.2441 5.6148 5.6148 5.7254 5.7254 6.0625 6.0625 6.2620 6.2620 7.0325 7.0325 7.1429 7.1429 7.9725 7.9725 8.0620 8.0620 8.6283 8.6283 10.2004 10.2004 10.5940 10.5940 11.1403 11.1403 11.6796 11.6796 11.9472 11.9472 12.3592 12.3592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2284 PWs) bands (ev): -54.9875 -54.9875 -54.8977 -54.8977 -29.3721 -29.3721 -29.2920 -29.2920 -28.5894 -28.5894 -28.5180 -28.5180 -28.4019 -28.4019 -28.2532 -28.2532 -9.0918 -9.0918 -7.6659 -7.6659 -7.5116 -7.5116 -7.2237 -7.2237 3.3448 3.3448 3.9570 3.9570 4.1278 4.1278 5.2827 5.2827 5.6963 5.6963 6.6580 6.6580 6.8475 6.8475 6.8678 6.8678 8.0480 8.0480 8.3853 8.3853 8.5689 8.5689 9.0625 9.0625 10.1382 10.1382 10.5099 10.5099 10.8532 10.8532 11.0173 11.0173 11.0797 11.0797 12.8828 12.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1256 ( 2285 PWs) bands (ev): -54.9874 -54.9874 -54.8977 -54.8977 -29.3688 -29.3688 -29.2955 -29.2955 -28.5879 -28.5879 -28.5162 -28.5162 -28.4051 -28.4051 -28.2540 -28.2540 -8.9537 -8.9537 -7.6596 -7.6596 -7.6330 -7.6330 -7.3020 -7.3020 3.6203 3.6203 4.1531 4.1531 4.3901 4.3901 5.3201 5.3201 5.6634 5.6634 6.4512 6.4512 6.5906 6.5906 6.7743 6.7743 7.3914 7.3914 8.2452 8.2452 8.4259 8.4259 9.0237 9.0237 10.4576 10.4576 10.5794 10.5794 11.0070 11.0070 11.1382 11.1382 11.4144 11.4144 12.7709 12.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2513 ( 2274 PWs) bands (ev): -54.9873 -54.9873 -54.8978 -54.8978 -29.3625 -29.3625 -29.3021 -29.3021 -28.5855 -28.5855 -28.5131 -28.5131 -28.4107 -28.4107 -28.2555 -28.2555 -8.5778 -8.5778 -8.0765 -8.0765 -7.5526 -7.5526 -7.4286 -7.4286 4.2878 4.2878 4.6663 4.6663 4.9665 4.9665 5.1378 5.1378 5.5074 5.5074 6.0436 6.0436 6.3385 6.3385 6.3834 6.3834 6.7842 6.7842 7.4497 7.4497 8.5479 8.5479 8.8234 8.8234 10.6381 10.6381 10.7695 10.7695 11.5226 11.5226 11.5516 11.5516 11.8946 11.8946 12.3283 12.3283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2448 0.2448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287-0.0040 ( 2281 PWs) bands (ev): -54.9874 -54.9874 -54.8977 -54.8977 -29.3688 -29.3688 -29.2955 -29.2955 -28.5879 -28.5879 -28.5161 -28.5161 -28.4052 -28.4052 -28.2541 -28.2541 -8.9516 -8.9516 -7.6688 -7.6688 -7.6129 -7.6129 -7.3173 -7.3173 3.6140 3.6140 4.1652 4.1652 4.3556 4.3556 5.2818 5.2818 5.7092 5.7092 6.4622 6.4622 6.5913 6.5913 6.7564 6.7564 7.3954 7.3954 8.2593 8.2593 8.4392 8.4392 9.0814 9.0814 10.4612 10.4612 10.6229 10.6229 10.9243 10.9243 11.1047 11.1047 11.4597 11.4597 12.7312 12.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287 0.1216 ( 2283 PWs) bands (ev): -54.9874 -54.9874 -54.8978 -54.8978 -29.3678 -29.3678 -29.2973 -29.2973 -28.5860 -28.5860 -28.5191 -28.5191 -28.4026 -28.4026 -28.2555 -28.2555 -8.8852 -8.8852 -7.6203 -7.6203 -7.5675 -7.5675 -7.5001 -7.5001 3.4006 3.4006 4.5342 4.5342 4.7536 4.7536 5.2200 5.2200 5.4050 5.4050 6.4315 6.4315 6.7249 6.7249 6.8898 6.8898 7.2170 7.2170 8.0828 8.0828 8.2492 8.2492 8.8816 8.8816 10.3694 10.3694 10.6591 10.6591 10.7474 10.7474 11.5618 11.5618 11.6607 11.6607 12.6767 12.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.6217 0.6217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287 0.2473 ( 2279 PWs) bands (ev): -54.9873 -54.9873 -54.8978 -54.8978 -29.3636 -29.3636 -29.3023 -29.3023 -28.5846 -28.5846 -28.5174 -28.5174 -28.4061 -28.4061 -28.2557 -28.2557 -8.6172 -8.6172 -7.9601 -7.9601 -7.5617 -7.5617 -7.4864 -7.4864 3.6540 3.6540 4.5873 4.5873 4.9576 4.9576 5.3107 5.3107 5.7753 5.7753 6.2658 6.2658 6.5363 6.5363 6.8039 6.8039 7.0645 7.0645 7.4349 7.4349 8.2323 8.2323 8.4679 8.4679 10.5675 10.5675 10.6425 10.6425 11.0873 11.0873 11.6275 11.6275 11.9604 11.9604 12.3857 12.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287-0.2553 ( 2275 PWs) bands (ev): -54.9873 -54.9873 -54.8978 -54.8978 -29.3618 -29.3618 -29.3037 -29.3037 -28.5858 -28.5858 -28.5129 -28.5129 -28.4111 -28.4111 -28.2544 -28.2544 -8.4230 -8.4230 -8.2350 -8.2350 -7.5894 -7.5894 -7.3878 -7.3878 4.0344 4.0344 4.3028 4.3028 5.0375 5.0375 5.1699 5.1699 5.9262 5.9262 6.0804 6.0804 6.5223 6.5223 6.6173 6.6173 7.0452 7.0452 7.6054 7.6054 8.1141 8.1141 8.6143 8.6143 10.4696 10.4696 10.7592 10.7592 11.0950 11.0950 11.6389 11.6389 11.9927 11.9927 12.3373 12.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4085 0.4085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1287-0.1297 ( 2278 PWs) bands (ev): -54.9874 -54.9874 -54.8978 -54.8978 -29.3653 -29.3653 -29.2992 -29.2992 -28.5878 -28.5878 -28.5122 -28.5122 -28.4105 -28.4105 -28.2535 -28.2535 -8.7846 -8.7846 -7.8781 -7.8781 -7.6324 -7.6324 -7.2941 -7.2941 3.8192 3.8192 4.3969 4.3969 4.5943 4.5943 5.0704 5.0704 5.7874 5.7874 6.0822 6.0822 6.3883 6.3883 6.8270 6.8270 7.5536 7.5536 7.9544 7.9544 8.3039 8.3039 8.9682 8.9682 10.3063 10.3063 10.7445 10.7445 10.7785 10.7785 11.6054 11.6054 11.6733 11.6733 12.6297 12.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6705 0.6705 0.1434 0.1434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2573-0.0080 ( 2285 PWs) bands (ev): -54.9873 -54.9873 -54.8978 -54.8978 -29.3625 -29.3625 -29.3019 -29.3019 -28.5856 -28.5856 -28.5128 -28.5128 -28.4109 -28.4109 -28.2557 -28.2557 -8.5707 -8.5707 -8.0583 -8.0583 -7.5703 -7.5703 -7.4420 -7.4420 4.2427 4.2427 4.6551 4.6551 4.9167 4.9167 5.0859 5.0859 5.5619 5.5619 6.0099 6.0099 6.3671 6.3671 6.4323 6.4323 6.7967 6.7967 7.4893 7.4893 8.6157 8.6157 8.9017 8.9017 10.6378 10.6378 10.7479 10.7479 11.5143 11.5143 11.5444 11.5444 11.8979 11.8979 12.2942 12.2942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6134 0.6134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2573 0.1176 ( 2284 PWs) bands (ev): -54.9873 -54.9873 -54.8978 -54.8978 -29.3636 -29.3636 -29.3023 -29.3023 -28.5847 -28.5847 -28.5172 -28.5172 -28.4062 -28.4062 -28.2558 -28.2558 -8.6126 -8.6126 -7.9468 -7.9468 -7.5658 -7.5658 -7.5039 -7.5039 3.6441 3.6441 4.5580 4.5580 4.9248 4.9248 5.3542 5.3542 5.7489 5.7489 6.1853 6.1853 6.5902 6.5902 6.8290 6.8290 7.0647 7.0647 7.4797 7.4797 8.2687 8.2687 8.5337 8.5337 10.5501 10.5501 10.6350 10.6350 11.0841 11.0841 11.6436 11.6436 11.9309 11.9309 12.3796 12.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2573 0.2432 ( 2278 PWs) bands (ev): -54.9873 -54.9873 -54.8978 -54.8978 -29.3637 -29.3637 -29.3041 -29.3041 -28.5845 -28.5845 -28.5198 -28.5198 -28.4037 -28.4037 -28.2548 -28.2548 -8.5480 -8.5480 -7.9795 -7.9795 -7.6428 -7.6428 -7.4486 -7.4486 3.3973 3.3973 4.0207 4.0207 4.9915 4.9915 5.4658 5.4658 6.1782 6.1782 6.8862 6.8862 7.0674 7.0674 7.1522 7.1522 7.3250 7.3250 7.4622 7.4622 7.6807 7.6807 7.8094 7.8094 10.3478 10.3478 10.4843 10.4843 10.8983 10.8983 11.1837 11.1837 12.1848 12.1848 12.3933 12.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2573-0.2593 ( 2264 PWs) bands (ev): -54.9872 -54.9872 -54.8978 -54.8978 -29.3626 -29.3626 -29.3050 -29.3050 -28.5852 -28.5852 -28.5172 -28.5172 -28.4066 -28.4066 -28.2540 -28.2540 -8.4092 -8.4092 -8.1837 -8.1837 -7.6275 -7.6275 -7.4045 -7.4045 3.6311 3.6311 3.8250 3.8250 5.0865 5.0865 5.3205 5.3205 6.4825 6.4825 6.7345 6.7345 6.8148 6.8148 6.9414 6.9414 7.4192 7.4192 7.4870 7.4870 7.7073 7.7073 7.9630 7.9630 10.2754 10.2754 10.5852 10.5852 10.9344 10.9344 11.1567 11.1567 12.2496 12.2496 12.3189 12.3189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2573-0.1337 ( 2273 PWs) bands (ev): -54.9873 -54.9873 -54.8978 -54.8978 -29.3618 -29.3618 -29.3036 -29.3036 -28.5859 -28.5859 -28.5128 -28.5128 -28.4112 -28.4112 -28.2546 -28.2546 -8.4197 -8.4197 -8.2236 -8.2236 -7.6013 -7.6013 -7.3942 -7.3942 4.0283 4.0283 4.2766 4.2766 5.0333 5.0333 5.1400 5.1400 5.8939 5.8939 6.0789 6.0789 6.5217 6.5217 6.6774 6.6774 7.0511 7.0511 7.6171 7.6171 8.2010 8.2010 8.6338 8.6338 10.4590 10.4590 10.7520 10.7520 11.0952 11.0952 11.6455 11.6455 11.9845 11.9845 12.3161 12.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5401 0.5401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2290 PWs) bands (ev): -54.9786 -54.9786 -54.8895 -54.8895 -29.3867 -29.3867 -29.3104 -29.3104 -28.6222 -28.6222 -28.5546 -28.5546 -28.4165 -28.4165 -28.2657 -28.2657 -8.7456 -8.7456 -7.6044 -7.6044 -7.5712 -7.5712 -7.2388 -7.2388 3.7758 3.7758 4.2022 4.2022 4.6389 4.6389 4.9798 4.9798 5.2915 5.2915 5.7965 5.7965 6.9238 6.9238 6.9394 6.9394 7.1027 7.1027 7.7851 7.7851 8.0810 8.0810 8.4503 8.4503 10.6723 10.6723 10.9719 10.9719 11.2273 11.2273 11.4356 11.4356 11.5593 11.5593 12.6913 12.6913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1256 ( 2278 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3854 -29.3854 -29.3122 -29.3122 -28.6231 -28.6231 -28.5516 -28.5516 -28.4182 -28.4182 -28.2663 -28.2663 -8.6384 -8.6384 -7.6953 -7.6953 -7.5605 -7.5605 -7.2933 -7.2933 3.9245 3.9245 4.3486 4.3486 4.6764 4.6764 5.0856 5.0856 5.3461 5.3461 5.8881 5.8881 6.2658 6.2658 6.7677 6.7677 6.9599 6.9599 7.8954 7.8954 8.1135 8.1135 8.5946 8.5946 10.7499 10.7499 10.9254 10.9254 11.3098 11.3098 11.3384 11.3384 11.7561 11.7561 12.6096 12.6096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5775 0.5775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2513 ( 2280 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3830 -29.3830 -29.3153 -29.3153 -28.6244 -28.6244 -28.5470 -28.5470 -28.4212 -28.4212 -28.2672 -28.2672 -8.3548 -8.3548 -7.9751 -7.9751 -7.5231 -7.5231 -7.3783 -7.3783 4.2932 4.2932 4.6658 4.6658 4.8415 4.8415 5.0041 5.0041 5.4448 5.4448 5.7529 5.7529 5.8837 5.8837 6.3426 6.3426 6.8630 6.8630 7.5469 7.5469 8.3832 8.3832 8.6039 8.6039 10.7234 10.7234 10.9423 10.9423 11.4677 11.4677 11.5806 11.5806 12.1063 12.1063 12.3669 12.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9052 0.9052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287-0.0040 ( 2281 PWs) bands (ev): -54.9786 -54.9786 -54.8895 -54.8895 -29.3854 -29.3854 -29.3121 -29.3121 -28.6234 -28.6234 -28.5514 -28.5514 -28.4184 -28.4184 -28.2663 -28.2663 -8.6399 -8.6399 -7.7146 -7.7146 -7.5480 -7.5480 -7.2850 -7.2850 3.9271 3.9271 4.3536 4.3536 4.6302 4.6302 4.9846 4.9846 5.4517 5.4517 5.8947 5.8947 6.3337 6.3337 6.6421 6.6421 6.9814 6.9814 7.8890 7.8890 8.1635 8.1635 8.6882 8.6882 10.8166 10.8166 10.9178 10.9178 11.2107 11.2107 11.2925 11.2925 11.8254 11.8254 12.5681 12.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287 0.1216 ( 2291 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3847 -29.3847 -29.3133 -29.3133 -28.6228 -28.6228 -28.5528 -28.5528 -28.4167 -28.4167 -28.2673 -28.2673 -8.5821 -8.5821 -7.6435 -7.6435 -7.6115 -7.6115 -7.3611 -7.3611 3.7626 3.7626 4.5522 4.5522 4.6644 4.6644 5.0657 5.0657 5.4928 5.4928 5.7701 5.7701 6.2646 6.2646 6.7770 6.7770 6.9706 6.9706 7.7480 7.7480 8.2117 8.2117 8.6658 8.6658 10.7283 10.7283 10.8804 10.8804 11.0476 11.0476 11.7258 11.7258 11.8343 11.8343 12.4958 12.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8699 0.8699 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287 0.2473 ( 2285 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3830 -29.3830 -29.3158 -29.3158 -28.6233 -28.6233 -28.5505 -28.5505 -28.4185 -28.4185 -28.2675 -28.2675 -8.3714 -8.3714 -7.8673 -7.8673 -7.5779 -7.5779 -7.4079 -7.4079 3.9225 3.9225 4.5956 4.5956 4.6310 4.6310 4.9184 4.9184 5.6558 5.6558 6.0070 6.0070 6.1894 6.1894 6.7045 6.7045 6.9229 6.9229 7.4410 7.4410 8.3139 8.3139 8.4838 8.4838 10.8004 10.8004 10.9283 10.9283 11.1415 11.1415 11.6158 11.6158 12.0733 12.0733 12.2873 12.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0322 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287-0.2553 ( 2283 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3826 -29.3826 -29.3161 -29.3161 -28.6242 -28.6242 -28.5476 -28.5476 -28.4214 -28.4214 -28.2667 -28.2667 -8.2390 -8.2390 -8.0669 -8.0669 -7.5480 -7.5480 -7.3764 -7.3764 4.1695 4.1695 4.4183 4.4183 4.7452 4.7452 4.8267 4.8267 5.4828 5.4828 6.0974 6.0974 6.3576 6.3576 6.5508 6.5508 6.9033 6.9033 7.3467 7.3467 8.2397 8.2397 8.6146 8.6146 10.7888 10.7888 10.9361 10.9361 11.1655 11.1655 11.6176 11.6176 12.0726 12.0726 12.3011 12.3011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0724 0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1287-0.1297 ( 2288 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3842 -29.3842 -29.3138 -29.3138 -28.6243 -28.6243 -28.5481 -28.5481 -28.4212 -28.4212 -28.2660 -28.2660 -8.5104 -8.5104 -7.8478 -7.8478 -7.5487 -7.5487 -7.3005 -7.3005 4.0512 4.0512 4.4578 4.4578 4.6687 4.6687 4.9681 4.9681 5.4793 5.4793 5.7198 5.7198 6.2735 6.2735 6.7105 6.7105 7.0367 7.0367 7.4936 7.4936 8.3015 8.3015 8.7241 8.7241 10.7313 10.7313 10.8951 10.8951 11.0558 11.0558 11.7083 11.7083 11.9043 11.9043 12.5014 12.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8425 0.8425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573-0.0080 ( 2283 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3831 -29.3831 -29.3149 -29.3149 -28.6250 -28.6250 -28.5462 -28.5462 -28.4215 -28.4215 -28.2673 -28.2673 -8.3600 -8.3600 -7.9924 -7.9924 -7.5325 -7.5325 -7.3467 -7.3467 4.2910 4.2910 4.6469 4.6469 4.7924 4.7924 4.9193 4.9193 5.4323 5.4323 5.7105 5.7105 5.8997 5.8997 6.4155 6.4155 6.8886 6.8886 7.5929 7.5929 8.4842 8.4842 8.7266 8.7266 10.7394 10.7394 10.9208 10.9208 11.4827 11.4827 11.5411 11.5411 12.1014 12.1014 12.2837 12.2837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7469 0.7469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573 0.1176 ( 2282 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3831 -29.3831 -29.3156 -29.3156 -28.6237 -28.6237 -28.5500 -28.5500 -28.4187 -28.4187 -28.2676 -28.2676 -8.3742 -8.3742 -7.8856 -7.8856 -7.5740 -7.5740 -7.3909 -7.3909 3.9255 3.9255 4.5083 4.5083 4.6850 4.6850 4.9003 4.9003 5.5890 5.5890 5.9576 5.9576 6.2074 6.2074 6.7424 6.7424 6.9590 6.9590 7.5029 7.5029 8.3546 8.3546 8.5613 8.5613 10.8081 10.8081 10.9142 10.9142 11.1245 11.1245 11.6535 11.6535 12.0060 12.0060 12.2710 12.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573 0.2432 ( 2286 PWs) bands (ev): -54.9784 -54.9784 -54.8895 -54.8895 -29.3826 -29.3826 -29.3170 -29.3170 -28.6223 -28.6223 -28.5534 -28.5534 -28.4172 -28.4172 -28.2673 -28.2673 -8.3035 -8.3035 -7.8100 -7.8100 -7.6867 -7.6867 -7.4189 -7.4189 3.7303 3.7303 4.2172 4.2172 4.4997 4.4997 4.7625 4.7625 6.0782 6.0782 6.4396 6.4396 6.5525 6.5525 6.9594 6.9594 7.0121 7.0121 7.4060 7.4060 8.1144 8.1144 8.2065 8.2065 10.9071 10.9071 10.9803 10.9803 11.0121 11.0121 11.3209 11.3209 12.0395 12.0395 12.1459 12.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573-0.2593 ( 2286 PWs) bands (ev): -54.9784 -54.9784 -54.8895 -54.8895 -29.3823 -29.3823 -29.3172 -29.3172 -28.6229 -28.6229 -28.5516 -28.5516 -28.4189 -28.4189 -28.2668 -28.2668 -8.2077 -8.2077 -7.9939 -7.9939 -7.6188 -7.6188 -7.4024 -7.4024 3.8890 3.8890 4.0879 4.0879 4.5717 4.5717 4.6929 4.6929 5.9762 5.9762 6.5522 6.5522 6.7095 6.7095 6.8736 6.8736 7.0552 7.0552 7.1621 7.1621 8.0118 8.0118 8.3687 8.3687 10.8875 10.8875 11.0308 11.0308 11.0688 11.0688 11.2484 11.2484 12.0511 12.0511 12.1514 12.1514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2573-0.1337 ( 2284 PWs) bands (ev): -54.9785 -54.9785 -54.8895 -54.8895 -29.3827 -29.3827 -29.3159 -29.3159 -28.6246 -28.6246 -28.5471 -28.5471 -28.4216 -28.4216 -28.2668 -28.2668 -8.2422 -8.2422 -8.0762 -8.0762 -7.5552 -7.5552 -7.3568 -7.3568 4.1640 4.1640 4.4270 4.4270 4.7384 4.7384 4.7689 4.7689 5.4437 5.4437 6.0407 6.0407 6.3130 6.3130 6.6470 6.6470 6.9442 6.9442 7.3933 7.3933 8.3231 8.3231 8.6553 8.6553 10.7905 10.7905 10.9286 10.9286 11.1544 11.1544 11.6225 11.6225 12.0653 12.0653 12.2546 12.2546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0647 0.0647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2294 PWs) bands (ev): -54.9697 -54.9697 -54.8812 -54.8812 -29.4078 -29.4078 -29.3316 -29.3316 -28.6641 -28.6641 -28.5929 -28.5929 -28.4175 -28.4175 -28.2694 -28.2694 -8.3090 -8.3090 -7.6369 -7.6369 -7.6177 -7.6177 -7.2553 -7.2553 4.1312 4.1312 4.3123 4.3123 4.9726 4.9726 5.1866 5.1866 5.3427 5.3427 5.4500 5.4500 6.0396 6.0396 6.3518 6.3518 6.5456 6.5456 7.5178 7.5178 7.7508 7.7508 8.0425 8.0425 11.3073 11.3073 11.4031 11.4031 11.7407 11.7407 11.7812 11.7812 11.9066 11.9066 12.3291 12.3291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1256 ( 2297 PWs) bands (ev): -54.9697 -54.9697 -54.8812 -54.8812 -29.4084 -29.4084 -29.3318 -29.3318 -28.6660 -28.6660 -28.5903 -28.5903 -28.4179 -28.4179 -28.2694 -28.2694 -8.2689 -8.2689 -7.7375 -7.7375 -7.5506 -7.5506 -7.2585 -7.2585 4.1602 4.1602 4.3838 4.3838 4.5197 4.5197 4.9427 4.9427 5.4539 5.4539 5.6614 5.6614 6.1336 6.1336 6.4158 6.4158 6.8045 6.8045 7.6318 7.6318 7.7983 7.7983 8.0309 8.0309 10.9838 10.9838 11.3959 11.3959 11.4359 11.4359 11.7742 11.7742 12.0794 12.0794 12.4264 12.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2513 ( 2290 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4093 -29.4093 -29.3321 -29.3321 -28.6689 -28.6689 -28.5862 -28.5862 -28.4186 -28.4186 -28.2695 -28.2695 -8.1881 -8.1881 -7.8419 -7.8419 -7.5146 -7.5146 -7.2653 -7.2653 4.1672 4.1672 4.3396 4.3396 4.4350 4.4350 4.5583 4.5583 5.4411 5.4411 5.7880 5.7880 6.2045 6.2045 6.6637 6.6637 7.1100 7.1100 7.4876 7.4876 8.0679 8.0679 8.2645 8.2645 10.5420 10.5420 10.7891 10.7891 11.6116 11.6116 11.8157 11.8157 12.2916 12.2916 12.4615 12.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0713 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287-0.0040 ( 2299 PWs) bands (ev): -54.9697 -54.9697 -54.8812 -54.8812 -29.4084 -29.4084 -29.3316 -29.3316 -28.6664 -28.6664 -28.5898 -28.5898 -28.4180 -28.4180 -28.2695 -28.2695 -8.2786 -8.2786 -7.7602 -7.7602 -7.5449 -7.5449 -7.2299 -7.2299 4.1701 4.1701 4.3427 4.3427 4.5864 4.5864 4.9239 4.9239 5.4242 5.4242 5.5522 5.5522 6.1899 6.1899 6.3452 6.3452 6.8859 6.8859 7.5128 7.5128 7.9009 7.9009 8.1580 8.1580 11.0574 11.0574 11.3899 11.3899 11.4653 11.4653 11.6705 11.6705 12.1326 12.1326 12.3318 12.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287 0.1216 ( 2290 PWs) bands (ev): -54.9697 -54.9697 -54.8812 -54.8812 -29.4080 -29.4080 -29.3323 -29.3323 -28.6664 -28.6664 -28.5903 -28.5903 -28.4176 -28.4176 -28.2698 -28.2698 -8.2167 -8.2167 -7.7117 -7.7117 -7.6703 -7.6703 -7.2116 -7.2116 4.1185 4.1185 4.4785 4.4785 4.5272 4.5272 4.5969 4.5969 5.0459 5.0459 6.0400 6.0400 6.3949 6.3949 6.4883 6.4883 6.6745 6.6745 7.6988 7.6988 7.9642 7.9642 8.2048 8.2048 10.9239 10.9239 11.2897 11.2897 11.4149 11.4149 11.9043 11.9043 11.9733 11.9733 12.3467 12.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287 0.2473 ( 2277 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4083 -29.4083 -29.3328 -29.3328 -28.6674 -28.6674 -28.5889 -28.5889 -28.4180 -28.4180 -28.2699 -28.2699 -8.1268 -8.1268 -7.8080 -7.8080 -7.6042 -7.6042 -7.2684 -7.2684 4.0681 4.0681 4.3230 4.3230 4.3655 4.3655 4.5493 4.5493 5.1841 5.1841 5.9384 5.9384 6.4935 6.4935 6.5899 6.5899 6.9582 6.9582 7.5430 7.5430 8.2860 8.2860 8.3609 8.3609 10.7141 10.7141 10.9216 10.9216 11.5163 11.5163 11.7836 11.7836 12.1858 12.1858 12.2709 12.2709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287-0.2553 ( 2301 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4089 -29.4089 -29.3324 -29.3324 -28.6680 -28.6680 -28.5875 -28.5875 -28.4187 -28.4187 -28.2696 -28.2696 -8.1631 -8.1631 -7.8018 -7.8018 -7.5073 -7.5073 -7.3367 -7.3367 4.1580 4.1580 4.1738 4.1738 4.4280 4.4280 4.5230 4.5230 5.3549 5.3549 5.8616 5.8616 6.4477 6.4477 6.5753 6.5753 7.0820 7.0820 7.3309 7.3309 8.2986 8.2986 8.4163 8.4163 10.6908 10.6908 10.8848 10.8848 11.6077 11.6077 11.7291 11.7291 12.0613 12.0613 12.4096 12.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1287-0.1297 ( 2301 PWs) bands (ev): -54.9697 -54.9697 -54.8812 -54.8812 -29.4090 -29.4090 -29.3317 -29.3317 -28.6674 -28.6674 -28.5881 -28.5881 -28.4187 -28.4187 -28.2693 -28.2693 -8.2533 -8.2533 -7.7729 -7.7729 -7.4782 -7.4782 -7.3082 -7.3082 4.2074 4.2074 4.2988 4.2988 4.5448 4.5448 4.6265 4.6265 5.2565 5.2565 6.1218 6.1218 6.2661 6.2661 6.4620 6.4620 6.6047 6.6047 7.5618 7.5618 8.0562 8.0562 8.1958 8.1958 10.9087 10.9087 11.2051 11.2051 11.4985 11.4985 11.8556 11.8556 11.9201 11.9201 12.4821 12.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573-0.0080 ( 2289 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4094 -29.4094 -29.3316 -29.3316 -28.6699 -28.6699 -28.5852 -28.5852 -28.4189 -28.4189 -28.2696 -28.2696 -8.2139 -8.2139 -7.8898 -7.8898 -7.5004 -7.5004 -7.2011 -7.2011 4.2034 4.2034 4.2898 4.2898 4.4201 4.4201 4.6422 4.6422 5.2872 5.2872 5.6352 5.6352 6.1615 6.1615 6.7052 6.7052 7.1738 7.1738 7.4323 7.4323 8.2205 8.2205 8.5310 8.5310 10.5864 10.5864 10.8291 10.8291 11.6188 11.6188 11.7895 11.7895 12.1610 12.1610 12.3248 12.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573 0.1176 ( 2288 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4084 -29.4084 -29.3325 -29.3325 -28.6680 -28.6680 -28.5882 -28.5882 -28.4182 -28.4182 -28.2700 -28.2700 -8.1467 -8.1467 -7.8424 -7.8424 -7.5875 -7.5875 -7.2278 -7.2278 4.1005 4.1005 4.3064 4.3064 4.4015 4.4015 4.5095 4.5095 5.1064 5.1064 5.8351 5.8351 6.4717 6.4717 6.5875 6.5875 7.0576 7.0576 7.5062 7.5062 8.3614 8.3614 8.5274 8.5274 10.7444 10.7444 10.9478 10.9478 11.4988 11.4988 11.8233 11.8233 12.0768 12.0768 12.1940 12.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6720 0.6720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573 0.2432 ( 2277 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4073 -29.4073 -29.3335 -29.3335 -28.6654 -28.6654 -28.5920 -28.5920 -28.4178 -28.4178 -28.2703 -28.2703 -8.0394 -8.0394 -7.7353 -7.7353 -7.6877 -7.6877 -7.3424 -7.3424 4.0220 4.0220 4.2023 4.2023 4.2898 4.2898 4.3287 4.3287 5.3984 5.3984 5.9825 5.9825 6.2860 6.2860 6.6149 6.6149 7.0642 7.0642 7.6176 7.6176 8.5137 8.5137 8.5462 8.5462 11.0212 11.0212 11.2186 11.2186 11.4675 11.4675 11.6991 11.6991 11.8221 11.8221 11.9923 11.9923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573-0.2593 ( 2287 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4077 -29.4077 -29.3333 -29.3333 -28.6658 -28.6658 -28.5911 -28.5911 -28.4183 -28.4183 -28.2702 -28.2702 -8.0720 -8.0720 -7.7588 -7.7588 -7.5744 -7.5744 -7.4005 -7.4005 4.0318 4.0318 4.1561 4.1561 4.3097 4.3097 4.3548 4.3548 5.4977 5.4977 5.8714 5.8714 6.3938 6.3938 6.4773 6.4773 7.2756 7.2756 7.3888 7.3888 8.4814 8.4814 8.6240 8.6240 11.0366 11.0366 11.1423 11.1423 11.5589 11.5589 11.6020 11.6020 11.7836 11.7836 12.0913 12.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2573-0.1337 ( 2284 PWs) bands (ev): -54.9696 -54.9696 -54.8812 -54.8812 -29.4090 -29.4090 -29.3321 -29.3321 -28.6686 -28.6686 -28.5869 -28.5869 -28.4189 -28.4189 -28.2697 -28.2697 -8.1801 -8.1801 -7.8356 -7.8356 -7.5077 -7.5077 -7.2825 -7.2825 4.1428 4.1428 4.2436 4.2436 4.3797 4.3797 4.5346 4.5346 5.2791 5.2791 5.7295 5.7295 6.4076 6.4076 6.6591 6.6591 7.1210 7.1210 7.3320 7.3320 8.3379 8.3379 8.5958 8.5958 10.7216 10.7216 10.9105 10.9105 11.6195 11.6195 11.6787 11.6787 12.0290 12.0290 12.3246 12.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2300 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4187 -29.4187 -29.3412 -29.3412 -28.6816 -28.6816 -28.6095 -28.6095 -28.4151 -28.4151 -28.2692 -28.2692 -8.0300 -8.0300 -7.7212 -7.7212 -7.6611 -7.6611 -7.2626 -7.2626 4.2124 4.2124 4.2467 4.2467 5.1344 5.1344 5.2280 5.2280 5.5058 5.5058 5.5689 5.5689 5.9765 5.9765 6.1205 6.1205 6.4102 6.4102 6.5027 6.5027 7.7925 7.7925 8.0800 8.0800 11.7130 11.7130 11.8581 11.8581 11.8815 11.8815 11.9025 11.9025 11.9576 11.9576 12.0180 12.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1256 ( 2296 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4199 -29.4199 -29.3408 -29.3408 -28.6838 -28.6838 -28.6069 -28.6069 -28.4152 -28.4152 -28.2690 -28.2690 -8.0849 -8.0849 -7.7350 -7.7350 -7.5976 -7.5976 -7.2400 -7.2400 4.2348 4.2348 4.2526 4.2526 4.5726 4.5726 4.6054 4.6054 5.6355 5.6355 5.6916 5.6916 6.3683 6.3683 6.4608 6.4608 6.8316 6.8316 6.8795 6.8795 7.6835 7.6835 7.9761 7.9761 11.2471 11.2471 11.2817 11.2817 11.7270 11.7270 11.9326 11.9326 12.2018 12.2018 12.3561 12.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2513 ( 2302 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4219 -29.4219 -29.3403 -29.3403 -28.6871 -28.6871 -28.6031 -28.6031 -28.4154 -28.4154 -28.2686 -28.2686 -8.1515 -8.1515 -7.7559 -7.7559 -7.5164 -7.5164 -7.2054 -7.2054 3.9587 3.9587 4.0962 4.0962 4.3176 4.3176 4.5087 4.5087 5.5731 5.5731 5.6310 5.6310 6.7020 6.7020 6.8200 6.8200 7.2635 7.2635 7.3014 7.3014 7.8704 7.8704 8.0715 8.0715 10.5382 10.5382 10.5745 10.5745 11.6978 11.6978 11.9148 11.9148 12.3487 12.3487 12.5257 12.5257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1287-0.0040 ( 2286 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4200 -29.4200 -29.3406 -29.3406 -28.6843 -28.6843 -28.6065 -28.6065 -28.4153 -28.4153 -28.2690 -28.2690 -8.1025 -8.1025 -7.7661 -7.7661 -7.5790 -7.5790 -7.2074 -7.2074 4.1940 4.1940 4.2461 4.2461 4.6538 4.6538 4.7215 4.7215 5.4291 5.4291 5.5278 5.5278 6.3043 6.3043 6.5054 6.5054 6.9416 6.9416 6.9661 6.9661 7.7052 7.7052 8.0387 8.0387 11.3251 11.3251 11.3590 11.3590 11.7126 11.7126 11.9482 11.9482 12.0912 12.0912 12.2502 12.2502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1287 0.1216 ( 2294 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4196 -29.4196 -29.3412 -29.3412 -28.6844 -28.6844 -28.6067 -28.6067 -28.4154 -28.4154 -28.2691 -28.2691 -7.9880 -7.9880 -7.8084 -7.8084 -7.6967 -7.6967 -7.1523 -7.1523 4.1867 4.1867 4.3495 4.3495 4.4710 4.4710 4.6014 4.6014 4.7528 4.7528 5.9894 5.9894 6.4970 6.4970 6.7274 6.7274 6.7950 6.7950 7.3353 7.3353 7.7733 7.7733 8.0715 8.0715 11.0678 11.0678 11.3900 11.3900 11.6992 11.6992 11.8123 11.8123 12.0672 12.0672 12.3247 12.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1287 0.2473 ( 2280 PWs) bands (ev): -54.9659 -54.9659 -54.8777 -54.8777 -29.4205 -29.4205 -29.3410 -29.3410 -28.6854 -28.6854 -28.6055 -28.6055 -28.4155 -28.4155 -28.2690 -28.2690 -8.0412 -8.0412 -7.7585 -7.7585 -7.6320 -7.6320 -7.1971 -7.1971 4.0314 4.0314 4.0500 4.0500 4.2770 4.2770 4.5346 4.5346 5.1161 5.1161 5.8013 5.8013 6.4958 6.4958 6.7774 6.7774 7.0997 7.0997 7.6141 7.6141 8.1997 8.1997 8.2167 8.2167 10.7196 10.7196 10.8056 10.8056 11.6958 11.6958 11.8868 11.8868 12.2306 12.2306 12.3059 12.3059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9270 0.9270 0.0223 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1287-0.2553 ( 2306 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4216 -29.4216 -29.3404 -29.3404 -28.6859 -28.6859 -28.6046 -28.6046 -28.4155 -28.4155 -28.2690 -28.2690 -8.1510 -8.1510 -7.6594 -7.6594 -7.5120 -7.5120 -7.3061 -7.3061 3.8938 3.8938 4.1093 4.1093 4.3489 4.3489 4.4820 4.4820 5.3125 5.3125 5.7635 5.7635 6.5175 6.5175 6.6023 6.6023 7.3015 7.3015 7.4397 7.4397 8.1541 8.1541 8.2989 8.2989 10.6678 10.6678 10.7731 10.7731 11.7159 11.7159 11.9061 11.9061 12.0531 12.0531 12.4831 12.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.1985 0.1985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1287-0.1297 ( 2308 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4212 -29.4212 -29.3401 -29.3401 -28.6852 -28.6852 -28.6051 -28.6051 -28.4154 -28.4154 -28.2689 -28.2689 -8.1782 -8.1782 -7.6639 -7.6639 -7.4899 -7.4899 -7.3127 -7.3127 4.0103 4.0103 4.3068 4.3068 4.5526 4.5526 4.6189 4.6189 4.9986 4.9986 6.1022 6.1022 6.3581 6.3581 6.5660 6.5660 6.8779 6.8779 7.4341 7.4341 7.6931 7.6931 8.0214 8.0214 11.0438 11.0438 11.2619 11.2619 11.7726 11.7726 11.8069 11.8069 11.9248 11.9248 12.5181 12.5182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573-0.0080 ( 2294 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4221 -29.4221 -29.3397 -29.3397 -28.6882 -28.6882 -28.6019 -28.6019 -28.4157 -28.4157 -28.2687 -28.2687 -8.1859 -8.1859 -7.8249 -7.8249 -7.4792 -7.4792 -7.1325 -7.1325 3.9540 3.9540 4.1676 4.1676 4.3131 4.3131 4.5516 4.5516 5.3558 5.3558 5.4606 5.4606 6.6642 6.6642 6.9104 6.9104 7.1415 7.1415 7.2222 7.2222 8.1574 8.1574 8.3796 8.3796 10.6133 10.6133 10.6301 10.6301 11.7004 11.7004 11.9456 11.9456 12.1167 12.1167 12.3408 12.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573 0.1176 ( 2288 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4207 -29.4207 -29.3407 -29.3407 -28.6862 -28.6862 -28.6047 -28.6047 -28.4157 -28.4157 -28.2691 -28.2691 -8.0738 -8.0738 -7.8023 -7.8023 -7.5977 -7.5977 -7.1510 -7.1510 4.0733 4.0733 4.1109 4.1109 4.2641 4.2641 4.4680 4.4680 5.0304 5.0304 5.7043 5.7043 6.4975 6.4975 6.8294 6.8294 7.0308 7.0308 7.5352 7.5352 8.3567 8.3567 8.4234 8.4234 10.7425 10.7425 10.8706 10.8706 11.6981 11.6981 11.9232 11.9232 12.1143 12.1143 12.1609 12.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7015 0.7015 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573 0.2432 ( 2288 PWs) bands (ev): -54.9659 -54.9659 -54.8777 -54.8777 -29.4194 -29.4194 -29.3416 -29.3416 -28.6831 -28.6831 -28.6087 -28.6087 -28.4158 -28.4158 -28.2697 -28.2697 -7.9172 -7.9172 -7.7547 -7.7547 -7.6681 -7.6681 -7.2881 -7.2881 4.0259 4.0259 4.1628 4.1628 4.2041 4.2041 4.2574 4.2574 5.2006 5.2006 5.8692 5.8692 6.0290 6.0290 6.4824 6.4824 7.2591 7.2591 7.7089 7.7089 8.5983 8.5983 8.6648 8.6648 11.0045 11.0045 11.2710 11.2710 11.6696 11.6696 11.7089 11.7089 11.9432 11.9432 11.9863 11.9863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573-0.2593 ( 2286 PWs) bands (ev): -54.9659 -54.9659 -54.8777 -54.8777 -29.4200 -29.4200 -29.3412 -29.3412 -28.6834 -28.6834 -28.6081 -28.6081 -28.4158 -28.4158 -28.2697 -28.2697 -8.0420 -8.0420 -7.6239 -7.6239 -7.5627 -7.5627 -7.3991 -7.3991 3.9567 3.9567 4.1141 4.1141 4.2045 4.2045 4.3543 4.3543 5.3988 5.3988 5.6588 5.6588 6.1976 6.1976 6.3196 6.3196 7.4082 7.4082 7.5649 7.5649 8.6452 8.6452 8.6522 8.6522 10.9975 10.9975 11.1768 11.1768 11.6203 11.6203 11.7509 11.7509 11.9133 11.9133 12.0889 12.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2573-0.1337 ( 2286 PWs) bands (ev): -54.9660 -54.9660 -54.8778 -54.8778 -29.4217 -29.4217 -29.3400 -29.3400 -28.6866 -28.6866 -28.6038 -28.6038 -28.4157 -28.4157 -28.2690 -28.2690 -8.1726 -8.1726 -7.7233 -7.7233 -7.4887 -7.4887 -7.2398 -7.2398 3.8997 3.8997 4.2058 4.2058 4.2994 4.2994 4.4812 4.4812 5.2024 5.2024 5.6103 5.6103 6.5947 6.5947 6.6374 6.6374 7.2343 7.2343 7.3749 7.3749 8.3035 8.3035 8.4883 8.4883 10.7174 10.7174 10.8158 10.8158 11.7004 11.7004 11.9263 11.9263 11.9531 11.9531 12.3652 12.3652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9373 0.9373 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7542 ev ! total energy = -421.11162319 Ry Harris-Foulkes estimate = -421.11162317 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.27112684 Ry hartree contribution = 103.59632732 Ry xc contribution = -70.17541413 Ry ewald contribution = -296.26100551 Ry smearing contrib. (-TS) = -0.00040404 Ry convergence has been achieved in 20 iterations Writing output data file VO2.save init_run : 10.29s CPU 26.95s WALL ( 1 calls) electrons : 290.01s CPU 295.90s WALL ( 1 calls) Called by init_run: wfcinit : 4.28s CPU 5.11s WALL ( 1 calls) potinit : 0.71s CPU 2.92s WALL ( 1 calls) Called by electrons: c_bands : 252.12s CPU 254.84s WALL ( 20 calls) sum_band : 31.82s CPU 32.95s WALL ( 20 calls) v_of_rho : 0.47s CPU 1.76s WALL ( 21 calls) v_h : 0.05s CPU 0.06s WALL ( 21 calls) v_xc : 0.40s CPU 1.14s WALL ( 21 calls) newd : 5.27s CPU 5.73s WALL ( 21 calls) mix_rho : 0.42s CPU 1.58s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.53s WALL ( 2665 calls) cegterg : 245.51s CPU 247.68s WALL ( 1300 calls) Called by sum_band: sum_band:bec : 3.71s CPU 4.19s WALL ( 1300 calls) addusdens : 2.26s CPU 2.39s WALL ( 20 calls) Called by *egterg: h_psi : 100.66s CPU 103.98s WALL ( 5457 calls) s_psi : 11.99s CPU 12.27s WALL ( 5457 calls) g_psi : 0.15s CPU 0.24s WALL ( 4092 calls) cdiaghg : 86.63s CPU 86.02s WALL ( 5392 calls) cegterg:over : 20.19s CPU 19.10s WALL ( 4092 calls) cegterg:upda : 1.74s CPU 2.97s WALL ( 4092 calls) cegterg:last : 1.02s CPU 1.45s WALL ( 1300 calls) Called by h_psi: h_psi:vloc : 74.52s CPU 77.28s WALL ( 5457 calls) h_psi:vnl : 26.02s CPU 26.42s WALL ( 5457 calls) add_vuspsi : 7.46s CPU 9.30s WALL ( 5457 calls) General routines calbec : 25.77s CPU 23.93s WALL ( 6757 calls) fft : 1.43s CPU 3.17s WALL ( 635 calls) ffts : 0.10s CPU 0.16s WALL ( 164 calls) fftw : 83.93s CPU 85.62s WALL ( 908516 calls) interpolate : 0.28s CPU 0.46s WALL ( 164 calls) Parallel routines fft_scatter : 59.05s CPU 60.18s WALL ( 909315 calls) PWSCF : 5m10.22s CPU 6m 9.11s WALL This run was terminated on: 22: 9:13 21May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=