Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 27 8 2146 923 150 Max 49 28 9 2153 950 157 Sum 1749 997 293 77359 33703 5463 bravais-lattice index = 14 lattice parameter (alat) = 8.1920 a.u. unit-cell volume = 773.8324 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.191962 celldm(2)= 1.000000 celldm(3)= 1.407612 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.407612 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.710423 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7038062 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7038062 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7038062 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7038062 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 48 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 0.1776057), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3552114), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1776057), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.3552114), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.1776057), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.3552114), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.1776057), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.3552114), wk = 0.0069444 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1776057), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3552114), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.1776057), wk = 0.0555556 k( 18) = ( 0.1666667 0.3333333 -0.3552114), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 -0.5000000 0.1776057), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.3552114), wk = 0.0138889 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1776057), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3552114), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 -0.5000000 0.1776057), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.3552114), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1776057), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3552114), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.0000000 -0.1776057), wk = 0.0277778 k( 33) = ( 0.1666667 -0.0000000 0.3552114), wk = 0.0138889 k( 34) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.0000000 -0.1776057), wk = 0.0277778 k( 36) = ( 0.3333333 -0.0000000 0.3552114), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 -0.1776057), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 0.3552114), wk = 0.0069444 k( 40) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0277778 k( 41) = ( 0.3333333 0.1666667 -0.1776057), wk = 0.0555556 k( 42) = ( 0.3333333 0.1666667 0.3552114), wk = 0.0277778 k( 43) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.1666667 -0.1776057), wk = 0.0277778 k( 45) = ( -0.5000000 0.1666667 0.3552114), wk = 0.0138889 k( 46) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 47) = ( -0.5000000 0.3333333 -0.1776057), wk = 0.0277778 k( 48) = ( -0.5000000 0.3333333 0.3552114), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 31) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0277778 k( 33) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0069444 k( 40) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0277778 k( 41) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0555556 k( 42) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0277778 k( 43) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0277778 k( 45) = ( -0.5000000 0.1666667 0.5000000), wk = 0.0138889 k( 46) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 47) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0277778 k( 48) = ( -0.5000000 0.3333333 0.5000000), wk = 0.0138889 Dense grid: 77359 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 33703 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 260, 76) NL pseudopotentials 0.33 Mb ( 130, 168) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2153) G-vector shells 0.01 Mb ( 1034) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 260, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 63.99983, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 8.8 secs total energy = -304.10163702 Ry Harris-Foulkes estimate = -305.87498496 Ry estimated scf accuracy < 2.31048274 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 5.0 total cpu time spent up to now is 20.4 secs total energy = -302.69929390 Ry Harris-Foulkes estimate = -309.64125720 Ry estimated scf accuracy < 28.18552519 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 6.0 total cpu time spent up to now is 33.3 secs total energy = -305.68957513 Ry Harris-Foulkes estimate = -305.70768636 Ry estimated scf accuracy < 0.08476371 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.32E-04, avg # of iterations = 3.9 total cpu time spent up to now is 40.7 secs total energy = -305.68924961 Ry Harris-Foulkes estimate = -305.69716371 Ry estimated scf accuracy < 0.02835529 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 4.7 total cpu time spent up to now is 48.7 secs total energy = -305.69564964 Ry Harris-Foulkes estimate = -305.69593444 Ry estimated scf accuracy < 0.00171823 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.68E-06, avg # of iterations = 5.3 total cpu time spent up to now is 58.7 secs total energy = -305.69608396 Ry Harris-Foulkes estimate = -305.69656455 Ry estimated scf accuracy < 0.00220211 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 2.2 total cpu time spent up to now is 64.2 secs total energy = -305.69611832 Ry Harris-Foulkes estimate = -305.69621594 Ry estimated scf accuracy < 0.00046738 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-07, avg # of iterations = 5.4 total cpu time spent up to now is 73.8 secs total energy = -305.69630640 Ry Harris-Foulkes estimate = -305.69631298 Ry estimated scf accuracy < 0.00005397 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 3.5 total cpu time spent up to now is 81.8 secs total energy = -305.69631393 Ry Harris-Foulkes estimate = -305.69633589 Ry estimated scf accuracy < 0.00009370 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 2.6 total cpu time spent up to now is 88.0 secs total energy = -305.69632111 Ry Harris-Foulkes estimate = -305.69632251 Ry estimated scf accuracy < 0.00000502 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 4.9 total cpu time spent up to now is 99.4 secs total energy = -305.69632526 Ry Harris-Foulkes estimate = -305.69632640 Ry estimated scf accuracy < 0.00000530 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 1.0 total cpu time spent up to now is 104.1 secs total energy = -305.69632501 Ry Harris-Foulkes estimate = -305.69632544 Ry estimated scf accuracy < 0.00000172 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 5.5 total cpu time spent up to now is 112.5 secs total energy = -305.69632552 Ry Harris-Foulkes estimate = -305.69632551 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 4.9 total cpu time spent up to now is 123.4 secs total energy = -305.69632563 Ry Harris-Foulkes estimate = -305.69632572 Ry estimated scf accuracy < 0.00000069 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 128.2 secs total energy = -305.69632557 Ry Harris-Foulkes estimate = -305.69632564 Ry estimated scf accuracy < 0.00000037 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 4.3 total cpu time spent up to now is 138.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4185 PWs) bands (ev): -15.8133 -15.8133 -15.0507 -15.0507 -13.4327 -13.4327 -13.2338 -13.2338 -12.6634 -12.6634 -12.3050 -12.3050 -12.2968 -12.2968 -12.1419 -12.1419 -6.7698 -6.7698 -5.8936 -5.8936 -3.3458 -3.3458 -2.9903 -2.9903 -2.6295 -2.6295 -1.6533 -1.6533 -1.2803 -1.2803 -1.2763 -1.2763 -1.0221 -1.0221 -0.8574 -0.8574 -0.7606 -0.7606 0.5852 0.5852 0.8854 0.8854 1.8949 1.8949 2.0091 2.0091 2.0957 2.0957 2.1241 2.1241 2.1288 2.1288 2.5109 2.5109 2.5675 2.5675 3.7795 3.7795 4.5427 4.5427 4.7019 4.7019 4.7708 4.7708 5.0928 5.0928 5.1038 5.1038 5.1346 5.1346 5.5212 5.5212 5.7221 5.7221 5.7855 5.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1776 ( 4197 PWs) bands (ev): -15.7191 -15.7191 -15.1851 -15.1851 -13.3968 -13.3968 -13.2519 -13.2519 -12.6220 -12.6220 -12.3940 -12.3940 -12.2403 -12.2403 -12.1558 -12.1558 -6.4053 -6.4053 -5.6810 -5.6810 -4.1740 -4.1740 -4.0151 -4.0151 -1.7999 -1.7999 -1.4504 -1.4504 -1.3894 -1.3894 -1.3563 -1.3563 -0.7412 -0.7412 -0.5554 -0.5554 -0.3432 -0.3432 0.5120 0.5120 1.1990 1.1990 1.5984 1.5984 1.9213 1.9213 1.9555 1.9555 1.9693 1.9693 2.3341 2.3341 2.3925 2.3925 2.7231 2.7231 3.4785 3.4785 4.6756 4.6756 4.7161 4.7161 4.7648 4.7648 4.8091 4.8091 5.2091 5.2091 5.2383 5.2383 5.2561 5.2561 5.3237 5.3237 5.5247 5.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3552 ( 4170 PWs) bands (ev): -15.4713 -15.4713 -15.4713 -15.4713 -13.3163 -13.3163 -13.3163 -13.3163 -12.5163 -12.5163 -12.5163 -12.5163 -12.1922 -12.1922 -12.1922 -12.1922 -5.4039 -5.4039 -5.4039 -5.4039 -5.0773 -5.0773 -5.0773 -5.0773 -1.5648 -1.5648 -1.5648 -1.5648 -1.0370 -1.0370 -1.0370 -1.0370 -0.6465 -0.6465 -0.6465 -0.6465 0.2577 0.2577 0.2577 0.2577 1.5021 1.5021 1.5021 1.5021 1.6468 1.6468 1.6468 1.6468 2.1489 2.1489 2.1489 2.1489 2.9172 2.9172 2.9172 2.9172 3.6986 3.6986 3.6986 3.6986 4.4352 4.4352 4.4352 4.4352 4.8152 4.8152 4.8152 4.8152 4.9764 4.9764 4.9764 4.9764 5.6371 5.6371 5.6371 5.6371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 4190 PWs) bands (ev): -15.6810 -15.6810 -14.9280 -14.9280 -13.3378 -13.3378 -13.1530 -13.1530 -13.1450 -13.1450 -12.6939 -12.6939 -12.1571 -12.1571 -12.0902 -12.0902 -6.6869 -6.6869 -5.9092 -5.9092 -3.3147 -3.3147 -3.0156 -3.0156 -2.5348 -2.5348 -1.5884 -1.5884 -1.2711 -1.2711 -1.1306 -1.1306 -0.6004 -0.6004 -0.5875 -0.5875 -0.3623 -0.3623 0.4940 0.4940 0.7768 0.7768 1.1758 1.1758 1.7039 1.7039 1.9966 1.9966 2.2327 2.2327 2.4169 2.4169 2.9107 2.9107 3.0403 3.0403 3.7676 3.7676 4.0692 4.0692 4.2263 4.2263 4.6337 4.6337 4.9074 4.9074 5.0715 5.0715 5.1876 5.1876 5.3821 5.3821 5.4827 5.4827 5.5105 5.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1776 ( 4207 PWs) bands (ev): -15.5878 -15.5878 -15.0605 -15.0605 -13.3029 -13.3029 -13.1624 -13.1624 -13.0953 -13.0953 -12.7749 -12.7749 -12.1376 -12.1376 -12.0940 -12.0940 -6.3291 -6.3291 -5.6849 -5.6849 -4.1324 -4.1324 -3.9966 -3.9966 -1.7199 -1.7199 -1.2719 -1.2719 -1.2592 -1.2592 -0.9926 -0.9926 -0.6438 -0.6438 -0.4309 -0.4309 -0.0728 -0.0728 0.4805 0.4805 1.1328 1.1328 1.3607 1.3607 1.5099 1.5099 1.6986 1.6986 1.8706 1.8706 2.5109 2.5109 2.7665 2.7665 3.1802 3.1802 3.4478 3.4478 4.1420 4.1420 4.4345 4.4345 4.6543 4.6543 4.8118 4.8118 4.9273 4.9273 5.0329 5.0329 5.2152 5.2152 5.3305 5.3305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3552 ( 4190 PWs) bands (ev): -15.3430 -15.3430 -15.3430 -15.3430 -13.2247 -13.2247 -13.2247 -13.2247 -12.9457 -12.9457 -12.9457 -12.9457 -12.1091 -12.1091 -12.1091 -12.1091 -5.3484 -5.3484 -5.3484 -5.3484 -5.0557 -5.0557 -5.0557 -5.0557 -1.2985 -1.2985 -1.2985 -1.2985 -0.8215 -0.8215 -0.8215 -0.8215 -0.6282 -0.6282 -0.6282 -0.6282 0.3913 0.3913 0.3913 0.3913 1.1385 1.1385 1.1385 1.1385 1.5973 1.5973 1.5973 1.5973 2.3138 2.3138 2.3138 2.3138 2.8138 2.8138 2.8138 2.8138 3.7796 3.7796 3.7796 3.7796 4.4147 4.4147 4.4147 4.4147 4.6032 4.6032 4.6032 4.6032 5.0651 5.0651 5.0651 5.0651 5.2734 5.2734 5.2734 5.2734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4222 PWs) bands (ev): -15.2942 -15.2942 -14.5715 -14.5715 -13.9303 -13.9303 -13.3491 -13.3491 -13.0706 -13.0706 -12.8981 -12.8981 -12.3064 -12.3064 -12.2514 -12.2514 -6.4669 -6.4669 -5.9936 -5.9936 -3.2687 -3.2687 -3.0940 -3.0940 -2.2660 -2.2660 -1.6136 -1.6136 -1.0924 -1.0924 -0.5731 -0.5731 -0.2141 -0.2141 0.2199 0.2199 0.3254 0.3254 0.4710 0.4710 0.9209 0.9209 1.0462 1.0462 1.3380 1.3380 1.8564 1.8564 2.2058 2.2058 2.8089 2.8089 2.8400 2.8400 3.0690 3.0690 3.3743 3.3743 3.4902 3.4902 3.7255 3.7255 4.0402 4.0402 4.3977 4.3977 4.4091 4.4091 5.2804 5.2804 5.3326 5.3326 5.3821 5.3821 5.4067 5.4067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1776 ( 4205 PWs) bands (ev): -15.2044 -15.2044 -14.6981 -14.6981 -13.8569 -13.8569 -13.4495 -13.4495 -13.0390 -13.0390 -12.9132 -12.9132 -12.2928 -12.2928 -12.2508 -12.2508 -6.1302 -6.1302 -5.7363 -5.7363 -4.0461 -4.0461 -3.9678 -3.9678 -1.5806 -1.5806 -1.1285 -1.1285 -0.8193 -0.8193 -0.5823 -0.5823 -0.3474 -0.3474 0.1190 0.1190 0.5021 0.5021 0.7218 0.7218 1.0874 1.0874 1.2205 1.2205 1.2452 1.2452 1.6246 1.6246 1.7262 1.7262 2.7015 2.7015 2.8856 2.8856 3.0213 3.0213 3.4122 3.4122 3.4523 3.4523 3.6086 3.6086 4.0212 4.0212 4.4250 4.4250 4.5368 4.5368 5.0011 5.0011 5.1077 5.1077 5.2267 5.2267 5.6107 5.6107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3552 ( 4198 PWs) bands (ev): -14.9689 -14.9689 -14.9689 -14.9689 -13.6661 -13.6661 -13.6661 -13.6661 -12.9685 -12.9685 -12.9685 -12.9685 -12.2653 -12.2653 -12.2653 -12.2653 -5.2132 -5.2132 -5.2132 -5.2132 -5.0317 -5.0317 -5.0317 -5.0317 -0.9022 -0.9022 -0.9022 -0.9022 -0.6542 -0.6542 -0.6542 -0.6542 -0.2108 -0.2108 -0.2108 -0.2108 0.7634 0.7634 0.7634 0.7634 1.0195 1.0195 1.0195 1.0195 1.5330 1.5330 1.5330 1.5330 2.1997 2.1997 2.1997 2.1997 2.7703 2.7703 2.7703 2.7703 3.2545 3.2545 3.2545 3.2545 3.8996 3.8996 3.8996 3.8996 4.6152 4.6152 4.6152 4.6152 4.7156 4.7156 4.7156 4.7156 5.3984 5.3984 5.3984 5.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4206 PWs) bands (ev): -14.6873 -14.6873 -14.6873 -14.6873 -14.0195 -14.0195 -14.0195 -14.0195 -12.6892 -12.6892 -12.6892 -12.6892 -12.5582 -12.5582 -12.5582 -12.5582 -6.1965 -6.1965 -6.1965 -6.1965 -3.1988 -3.1988 -3.1988 -3.1988 -1.9037 -1.9037 -1.9037 -1.9037 -0.6657 -0.6657 -0.6657 -0.6657 -0.0429 -0.0429 -0.0429 -0.0429 1.2320 1.2320 1.2320 1.2320 1.3101 1.3101 1.3101 1.3101 1.7335 1.7335 1.7335 1.7335 1.9284 1.9284 1.9284 1.9284 2.6032 2.6032 2.6032 2.6032 3.1249 3.1249 3.1249 3.1249 3.6394 3.6394 3.6394 3.6394 4.2370 4.2370 4.2370 4.2370 5.2895 5.2895 5.2895 5.2895 5.6482 5.6482 5.6482 5.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1776 ( 4196 PWs) bands (ev): -14.6037 -14.6037 -14.6037 -14.6037 -14.1357 -14.1357 -14.1357 -14.1357 -12.6641 -12.6641 -12.6641 -12.6641 -12.5681 -12.5681 -12.5681 -12.5681 -5.8960 -5.8960 -5.8959 -5.8959 -3.9799 -3.9799 -3.9791 -3.9791 -1.3567 -1.3567 -1.3566 -1.3566 -0.6103 -0.6103 -0.6102 -0.6102 0.2255 0.2255 0.2316 0.2316 1.0085 1.0085 1.0167 1.0167 1.1810 1.1810 1.1887 1.1887 1.6488 1.6488 1.6503 1.6503 2.1824 2.1824 2.1847 2.1847 2.5071 2.5071 2.5154 2.5154 3.0251 3.0251 3.0308 3.0308 3.4516 3.4516 3.4558 3.4558 4.3599 4.3599 4.3613 4.3613 5.1130 5.1130 5.1202 5.1202 5.3888 5.3888 5.3894 5.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0729 0.0729 0.0664 0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3552 ( 4224 PWs) bands (ev): -14.3853 -14.3853 -14.3853 -14.3853 -14.3853 -14.3853 -14.3853 -14.3853 -12.6091 -12.6091 -12.6091 -12.6091 -12.6091 -12.6091 -12.6091 -12.6091 -5.0815 -5.0815 -5.0815 -5.0815 -5.0810 -5.0810 -5.0810 -5.0810 -0.7831 -0.7831 -0.7831 -0.7831 -0.7817 -0.7817 -0.7817 -0.7817 0.5941 0.5941 0.5941 0.5941 0.6013 0.6013 0.6013 0.6013 1.4758 1.4758 1.4758 1.4758 1.4783 1.4783 1.4783 1.4783 2.3207 2.3207 2.3207 2.3207 2.3267 2.3267 2.3267 2.3267 3.0832 3.0832 3.0832 3.0832 3.0905 3.0905 3.0905 3.0905 4.6440 4.6440 4.6440 4.6440 4.6461 4.6461 4.6461 4.6461 5.7359 5.7359 5.7359 5.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667-0.0000 ( 4227 PWs) bands (ev): -15.5625 -15.5625 -14.8284 -14.8284 -13.5578 -13.5578 -13.2949 -13.2949 -13.0857 -13.0857 -12.6482 -12.6482 -12.1860 -12.1860 -12.1617 -12.1617 -6.6198 -6.6198 -5.6284 -5.6284 -3.9209 -3.9209 -3.1688 -3.1688 -2.1409 -2.1409 -1.6573 -1.6573 -1.0823 -1.0823 -0.9387 -0.9387 -0.8080 -0.8080 -0.4440 -0.4440 -0.4405 -0.4405 0.1859 0.1859 0.9924 0.9924 1.7036 1.7036 1.8473 1.8473 1.8758 1.8758 2.1139 2.1139 2.5660 2.5660 2.9819 2.9819 3.1632 3.1632 3.7106 3.7106 3.8629 3.8629 4.1433 4.1433 4.2968 4.2968 4.7822 4.7822 5.0188 5.0188 5.1014 5.1014 5.3377 5.3377 5.4888 5.4888 5.7176 5.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8902 0.8902 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 = 0.1667 0.1667 0.1776 ( 4202 PWs) bands (ev): -15.4712 -15.4712 -14.9568 -14.9568 -13.5158 -13.5158 -13.3285 -13.3285 -13.0268 -13.0268 -12.7235 -12.7235 -12.1738 -12.1738 -12.1598 -12.1598 -6.2761 -6.2761 -5.4463 -5.4463 -4.2746 -4.2746 -3.9898 -3.9898 -1.9415 -1.9415 -1.3482 -1.3482 -1.1062 -1.1062 -1.0286 -1.0286 -0.7281 -0.7281 -0.2504 -0.2504 -0.0742 -0.0742 0.2613 0.2613 1.0269 1.0269 1.5088 1.5088 1.6251 1.6251 1.9051 1.9051 2.0527 2.0527 2.6813 2.6813 2.8295 2.8295 3.2398 3.2398 3.5782 3.5782 3.9828 3.9828 4.3159 4.3159 4.4052 4.4052 4.5905 4.5905 4.7740 4.7740 5.0392 5.0392 5.2425 5.2425 5.4360 5.4360 5.6992 5.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6663 0.6663 0.0028 0.0028 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 = 0.1667 0.1667-0.3552 ( 4206 PWs) bands (ev): -15.2318 -15.2318 -15.2318 -15.2318 -13.4178 -13.4178 -13.4178 -13.4178 -12.8833 -12.8833 -12.8833 -12.8833 -12.1607 -12.1607 -12.1607 -12.1607 -5.3929 -5.3929 -5.3927 -5.3927 -4.8250 -4.8250 -4.8247 -4.8247 -1.4400 -1.4400 -1.4392 -1.4392 -1.2264 -1.2264 -1.2253 -1.2253 -0.2174 -0.2174 -0.2165 -0.2165 0.1624 0.1624 0.1660 0.1660 1.2013 1.2013 1.2025 1.2025 1.6496 1.6496 1.6543 1.6543 2.5150 2.5150 2.5152 2.5152 3.0154 3.0154 3.0163 3.0163 3.6416 3.6416 3.6422 3.6422 4.3773 4.3773 4.3805 4.3805 4.7891 4.7891 4.8004 4.8004 4.9194 4.9194 4.9221 4.9221 5.3415 5.3415 5.3475 5.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0213 0.0213 0.0170 0.0170 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 = 0.1667 0.3333-0.0000 ( 4215 PWs) bands (ev): -15.1801 -15.1801 -14.4774 -14.4774 -13.8386 -13.8386 -13.2912 -13.2912 -13.2752 -13.2752 -13.0211 -13.0211 -12.4346 -12.4346 -12.3258 -12.3258 -6.3679 -6.3679 -5.7715 -5.7715 -3.7259 -3.7259 -3.2843 -3.2843 -1.9162 -1.9162 -1.5083 -1.5083 -1.0659 -1.0659 -0.5399 -0.5399 -0.3116 -0.3116 0.2301 0.2301 0.3801 0.3801 0.5816 0.5816 1.0028 1.0028 1.2746 1.2746 1.6058 1.6058 1.7543 1.7543 2.1009 2.1009 2.7955 2.7955 2.8390 2.8390 3.1700 3.1700 3.1774 3.1774 3.4700 3.4700 3.7803 3.7803 3.9750 3.9750 4.3274 4.3274 4.3769 4.3769 4.6525 4.6525 5.1630 5.1630 5.3476 5.3476 5.5636 5.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4609 0.4609 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1776 ( 4216 PWs) bands (ev): -15.0924 -15.0924 -14.5997 -14.5997 -13.7695 -13.7695 -13.3888 -13.3888 -13.2274 -13.2274 -13.0526 -13.0526 -12.4147 -12.4147 -12.3346 -12.3346 -6.0472 -6.0472 -5.5355 -5.5355 -4.2248 -4.2248 -3.9018 -3.9018 -1.7332 -1.7332 -1.0525 -1.0525 -0.9212 -0.9212 -0.4803 -0.4803 -0.1682 -0.1682 -0.1101 -0.1101 0.6848 0.6848 0.7160 0.7160 0.7633 0.7633 1.2715 1.2715 1.4726 1.4726 1.7400 1.7400 1.9292 1.9292 2.6649 2.6649 2.9463 2.9463 3.0418 3.0418 3.3486 3.3486 3.4794 3.4794 3.7811 3.7811 3.8763 3.8763 4.3099 4.3099 4.5040 4.5040 4.6344 4.6344 4.9960 4.9960 5.4601 5.4601 5.6504 5.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7556 0.7556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3552 ( 4202 PWs) bands (ev): -14.8626 -14.8626 -14.8626 -14.8626 -13.5896 -13.5896 -13.5896 -13.5896 -13.1356 -13.1356 -13.1356 -13.1356 -12.3696 -12.3696 -12.3696 -12.3696 -5.2281 -5.2281 -5.2279 -5.2279 -4.8392 -4.8392 -4.8390 -4.8390 -1.1324 -1.1324 -1.1313 -1.1313 -0.7307 -0.7307 -0.7276 -0.7276 0.0943 0.0943 0.0994 0.0994 0.4469 0.4469 0.4478 0.4478 1.0778 1.0778 1.0825 1.0825 1.4476 1.4476 1.4480 1.4480 2.4599 2.4599 2.4604 2.4604 2.9530 2.9530 2.9562 2.9562 3.3587 3.3587 3.3608 3.3608 3.7887 3.7887 3.7904 3.7904 4.4456 4.4456 4.4517 4.4517 4.8026 4.8026 4.8077 4.8077 5.4583 5.4583 5.4589 5.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4210 PWs) bands (ev): -14.5822 -14.5822 -14.5822 -14.5822 -13.9344 -13.9344 -13.9344 -13.9344 -12.8728 -12.8728 -12.8728 -12.8728 -12.6585 -12.6585 -12.6585 -12.6585 -6.0444 -6.0444 -6.0442 -6.0442 -3.4897 -3.4897 -3.4887 -3.4887 -1.6451 -1.6451 -1.6440 -1.6440 -0.8583 -0.8583 -0.8577 -0.8577 0.3651 0.3651 0.3695 0.3695 1.1372 1.1372 1.1408 1.1408 1.4044 1.4044 1.4064 1.4064 1.7833 1.7833 1.8019 1.8019 1.9499 1.9499 1.9585 1.9585 2.4264 2.4264 2.4281 2.4281 3.1541 3.1541 3.1562 3.1562 3.5805 3.5805 3.5874 3.5874 4.2138 4.2138 4.2143 4.2143 4.8792 4.8792 4.8832 4.8832 5.4399 5.4399 5.4413 5.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1776 ( 4196 PWs) bands (ev): -14.5098 -14.5098 -14.4918 -14.4918 -14.0611 -14.0611 -14.0322 -14.0322 -12.8565 -12.8565 -12.8155 -12.8155 -12.7077 -12.7077 -12.6585 -12.6585 -5.8087 -5.8087 -5.7071 -5.7071 -4.2012 -4.2012 -3.8568 -3.8568 -1.6144 -1.6144 -0.9726 -0.9726 -0.8185 -0.8185 -0.6951 -0.6951 0.3639 0.3639 0.3836 0.3836 0.7513 0.7513 1.1456 1.1456 1.2405 1.2405 1.2905 1.2905 1.7120 1.7120 1.9418 1.9418 2.0844 2.0844 2.1384 2.1384 2.4230 2.4230 2.4305 2.4305 2.9310 2.9310 3.1300 3.1300 3.4391 3.4391 3.5819 3.5819 4.2459 4.2459 4.4054 4.4054 4.6871 4.6871 5.0354 5.0354 5.5250 5.5250 5.5695 5.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3552 ( 4216 PWs) bands (ev): -14.3041 -14.3041 -14.3041 -14.3041 -14.2729 -14.2729 -14.2729 -14.2729 -12.7849 -12.7849 -12.7849 -12.7849 -12.7233 -12.7233 -12.7233 -12.7233 -5.1088 -5.1088 -5.1088 -5.1088 -4.8834 -4.8834 -4.8834 -4.8834 -0.9449 -0.9449 -0.9449 -0.9449 -0.7050 -0.7050 -0.7050 -0.7050 0.4254 0.4254 0.4254 0.4254 0.5492 0.5492 0.5492 0.5492 1.4260 1.4260 1.4260 1.4260 1.7431 1.7431 1.7431 1.7431 2.1921 2.1921 2.1921 2.1921 2.4436 2.4436 2.4436 2.4436 3.1197 3.1197 3.1197 3.1197 3.3088 3.3088 3.3088 3.3088 4.4288 4.4288 4.4288 4.4288 4.7466 4.7466 4.7466 4.7466 5.6876 5.6876 5.6876 5.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4206 PWs) bands (ev): -14.8513 -14.8513 -14.2111 -14.2111 -13.7759 -13.7759 -13.5742 -13.5742 -13.4074 -13.4074 -13.0570 -13.0570 -12.7697 -12.7697 -12.5290 -12.5290 -6.0432 -6.0432 -5.2951 -5.2951 -4.4608 -4.4608 -3.7422 -3.7422 -1.5053 -1.5053 -1.1849 -1.1849 -0.9015 -0.9015 -0.6948 -0.6948 -0.1588 -0.1588 0.0233 0.0233 0.5415 0.5415 0.5576 0.5576 1.2650 1.2650 1.3262 1.3262 2.0265 2.0265 2.1623 2.1623 2.1948 2.1948 2.5520 2.5520 2.9412 2.9412 3.0485 3.0485 3.2468 3.2468 3.4629 3.4629 3.5463 3.5463 3.9949 3.9949 4.0357 4.0357 4.0775 4.0775 4.3284 4.3284 4.5607 4.5607 5.3270 5.3270 5.5037 5.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4430 0.4430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1776 ( 4204 PWs) bands (ev): -14.7699 -14.7699 -14.3200 -14.3200 -13.7256 -13.7256 -13.5437 -13.5437 -13.4225 -13.4225 -13.1399 -13.1399 -12.7341 -12.7341 -12.5615 -12.5615 -5.7577 -5.7577 -5.1193 -5.1193 -4.5374 -4.5374 -4.0911 -4.0911 -1.5421 -1.5421 -1.1400 -1.1400 -0.9715 -0.9715 -0.5349 -0.5349 -0.1359 -0.1359 -0.0570 -0.0570 0.1662 0.1662 0.6295 0.6295 0.9908 0.9908 1.5532 1.5532 1.8389 1.8389 2.0735 2.0735 2.2096 2.2096 2.5986 2.5986 3.0164 3.0164 3.0843 3.0843 3.4373 3.4373 3.4988 3.4988 3.6216 3.6216 3.9041 3.9041 4.0499 4.0499 4.3042 4.3042 4.3866 4.3866 4.6778 4.6778 5.6057 5.6057 5.8099 5.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8249 0.8249 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3552 ( 4216 PWs) bands (ev): -14.5584 -14.5584 -14.5584 -14.5584 -13.6083 -13.6083 -13.6082 -13.6082 -13.3162 -13.3162 -13.3162 -13.3162 -12.6463 -12.6463 -12.6463 -12.6463 -5.0650 -5.0650 -5.0649 -5.0649 -4.6750 -4.6750 -4.6748 -4.6748 -1.3059 -1.3059 -1.3058 -1.3058 -0.8293 -0.8293 -0.8277 -0.8277 -0.0885 -0.0885 -0.0860 -0.0860 0.2465 0.2465 0.2484 0.2484 1.2554 1.2554 1.2564 1.2564 1.8446 1.8446 1.8465 1.8465 2.4899 2.4899 2.4910 2.4910 3.0937 3.0937 3.0938 3.0938 3.4709 3.4709 3.4725 3.4725 3.8359 3.8359 3.8367 3.8367 4.2367 4.2367 4.2379 4.2379 4.7800 4.7800 4.7859 4.7859 5.7565 5.7565 5.7590 5.7590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4218 PWs) bands (ev): -14.2811 -14.2811 -14.2811 -14.2811 -13.6975 -13.6975 -13.6975 -13.6975 -13.3100 -13.3100 -13.3099 -13.3099 -12.9397 -12.9397 -12.9397 -12.9397 -5.6557 -5.6557 -5.6551 -5.6551 -4.0790 -4.0790 -4.0780 -4.0780 -1.2535 -1.2535 -1.2519 -1.2519 -0.7469 -0.7469 -0.7429 -0.7429 0.4471 0.4471 0.4499 0.4499 1.0100 1.0100 1.0207 1.0207 1.5669 1.5669 1.5747 1.5747 2.0179 2.0179 2.0191 2.0191 2.0822 2.0822 2.0931 2.0931 2.5107 2.5107 2.5192 2.5192 3.1394 3.1394 3.1477 3.1477 3.4028 3.4028 3.4090 3.4090 3.8773 3.8773 3.8819 3.8819 4.3760 4.3760 4.3811 4.3811 5.4348 5.4348 5.4370 5.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1776 ( 4234 PWs) bands (ev): -14.2241 -14.2241 -14.1898 -14.1898 -13.8270 -13.8270 -13.7707 -13.7707 -13.2816 -13.2816 -13.2215 -13.2215 -13.0286 -13.0286 -12.9573 -12.9573 -5.4672 -5.4672 -5.3586 -5.3586 -4.4006 -4.4006 -4.1227 -4.1227 -1.5134 -1.5134 -1.1624 -1.1624 -0.6669 -0.6669 -0.5900 -0.5900 0.1046 0.1046 0.5466 0.5466 0.7258 0.7258 0.9090 0.9090 1.4437 1.4437 1.6336 1.6336 1.9331 1.9331 2.0564 2.0564 2.1525 2.1525 2.2383 2.2383 2.3588 2.3588 2.5181 2.5181 3.1165 3.1165 3.2269 3.2269 3.3740 3.3740 3.4251 3.4251 3.9951 3.9951 4.2423 4.2423 4.4088 4.4088 4.6553 4.6553 5.6987 5.6987 5.7919 5.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3552 ( 4204 PWs) bands (ev): -14.0449 -14.0449 -14.0449 -14.0449 -13.9855 -13.9855 -13.9855 -13.9855 -13.1649 -13.1649 -13.1649 -13.1649 -13.0769 -13.0769 -13.0769 -13.0769 -4.9411 -4.9411 -4.9411 -4.9411 -4.7035 -4.7035 -4.7035 -4.7035 -1.1350 -1.1350 -1.1350 -1.1350 -0.9156 -0.9156 -0.9156 -0.9156 0.3624 0.3624 0.3624 0.3624 0.5971 0.5971 0.5971 0.5971 1.7371 1.7371 1.7371 1.7371 1.7581 1.7581 1.7581 1.7581 2.2056 2.2056 2.2056 2.2056 2.4208 2.4208 2.4208 2.4208 3.3140 3.3140 3.3140 3.3140 3.3511 3.3511 3.3511 3.3511 4.3584 4.3584 4.3584 4.3584 4.7052 4.7052 4.7052 4.7052 5.9352 5.9352 5.9352 5.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0807 0.0807 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4200 PWs) bands (ev): -13.8580 -13.8580 -13.8580 -13.8580 -13.7985 -13.7985 -13.7984 -13.7984 -13.4326 -13.4326 -13.4326 -13.4326 -13.2263 -13.2263 -13.2262 -13.2262 -5.3296 -5.3296 -5.3287 -5.3287 -4.4912 -4.4912 -4.4907 -4.4907 -1.0152 -1.0152 -1.0115 -1.0115 -0.5855 -0.5855 -0.5798 -0.5798 0.1244 0.1244 0.1309 0.1309 1.1064 1.1064 1.1182 1.1182 1.5884 1.5884 1.5986 1.5986 1.9403 1.9403 1.9464 1.9464 2.5761 2.5761 2.5836 2.5836 2.8824 2.8824 2.8827 2.8827 3.0086 3.0086 3.0189 3.0189 3.0556 3.0556 3.0714 3.0714 3.6762 3.6762 3.6781 3.6781 4.1429 4.1429 4.1445 4.1445 5.3787 5.3787 5.3822 5.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.5000 0.1776 ( 4252 PWs) bands (ev): -13.8117 -13.8117 -13.8116 -13.8116 -13.7354 -13.7354 -13.7353 -13.7353 -13.4844 -13.4844 -13.4843 -13.4843 -13.3081 -13.3081 -13.3080 -13.3080 -5.1373 -5.1373 -5.1364 -5.1364 -4.5049 -4.5049 -4.5047 -4.5047 -1.2774 -1.2774 -1.2754 -1.2754 -0.6302 -0.6302 -0.6280 -0.6280 0.2245 0.2245 0.2271 0.2271 0.8659 0.8659 0.8711 0.8711 1.5145 1.5145 1.5184 1.5184 1.9128 1.9128 1.9145 1.9145 2.5496 2.5496 2.5507 2.5507 2.8605 2.8605 2.8696 2.8696 3.0385 3.0385 3.0429 3.0429 3.0768 3.0768 3.0813 3.0813 4.0831 4.0831 4.0851 4.0851 4.3493 4.3493 4.3502 4.3502 5.7896 5.7896 5.7912 5.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1463 0.1463 0.1385 0.1385 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3552 ( 4288 PWs) bands (ev): -13.7035 -13.7035 -13.7035 -13.7035 -13.7034 -13.7034 -13.7034 -13.7034 -13.4782 -13.4782 -13.4782 -13.4782 -13.4781 -13.4781 -13.4781 -13.4781 -4.7337 -4.7337 -4.7337 -4.7337 -4.7333 -4.7333 -4.7333 -4.7333 -1.1645 -1.1645 -1.1645 -1.1645 -1.1638 -1.1638 -1.1638 -1.1638 0.5705 0.5705 0.5705 0.5705 0.5728 0.5728 0.5728 0.5728 1.6528 1.6528 1.6528 1.6528 1.6561 1.6561 1.6561 1.6561 2.6469 2.6469 2.6469 2.6469 2.6544 2.6544 2.6544 2.6544 3.0778 3.0778 3.0778 3.0778 3.0846 3.0846 3.0846 3.0846 4.5829 4.5829 4.5829 4.5829 4.5831 4.5831 4.5831 4.5831 6.3018 6.3020 6.3022 6.3032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.0000 ( 4190 PWs) bands (ev): -15.6934 -15.6934 -14.9494 -14.9494 -13.6573 -13.6573 -13.3850 -13.3850 -12.6234 -12.6234 -12.2961 -12.2961 -12.2889 -12.2889 -12.1640 -12.1640 -6.7137 -6.7137 -5.5918 -5.5918 -3.9993 -3.9993 -3.1388 -3.1388 -2.2212 -2.2212 -1.8095 -1.8095 -1.2428 -1.2428 -1.0219 -1.0219 -0.9253 -0.9253 -0.8891 -0.8891 -0.7617 -0.7617 0.2977 0.2977 1.1109 1.1109 1.9578 1.9578 1.9794 1.9794 2.0793 2.0793 2.1821 2.1821 2.5604 2.5604 2.6991 2.6991 2.7533 2.7533 3.7730 3.7730 3.9311 3.9311 4.1704 4.1704 4.7903 4.7903 5.1243 5.1243 5.1691 5.1691 5.2664 5.2664 5.5361 5.5361 5.7358 5.7358 5.8386 5.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.1776 ( 4207 PWs) bands (ev): -15.6011 -15.6011 -15.0798 -15.0798 -13.6136 -13.6136 -13.4180 -13.4180 -12.5836 -12.5836 -12.3747 -12.3747 -12.2409 -12.2409 -12.1746 -12.1746 -6.3632 -6.3632 -5.4310 -5.4310 -4.3016 -4.3016 -4.0336 -4.0336 -2.0288 -2.0288 -1.4756 -1.4756 -1.4412 -1.4412 -1.3109 -1.3109 -0.9091 -0.9091 -0.3398 -0.3398 -0.1690 -0.1690 0.1906 0.1906 1.1981 1.1981 1.7658 1.7658 1.8119 1.8119 1.9762 1.9762 2.2494 2.2494 2.5512 2.5512 2.6717 2.6717 2.9481 2.9481 3.5708 3.5708 3.9720 3.9720 4.4522 4.4522 4.7945 4.7945 4.8978 4.8978 4.9726 4.9726 4.9801 4.9801 5.5011 5.5011 5.5725 5.5725 5.7490 5.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.3552 ( 4190 PWs) bands (ev): -15.3586 -15.3586 -15.3586 -15.3586 -13.5111 -13.5111 -13.5111 -13.5111 -12.4852 -12.4852 -12.4852 -12.4852 -12.2025 -12.2025 -12.2025 -12.2025 -5.4610 -5.4610 -5.4608 -5.4608 -4.8326 -4.8326 -4.8323 -4.8323 -1.5781 -1.5781 -1.5765 -1.5765 -1.5242 -1.5242 -1.5222 -1.5222 -0.4502 -0.4502 -0.4487 -0.4487 0.2011 0.2011 0.2044 0.2044 1.4424 1.4424 1.4443 1.4443 1.8455 1.8455 1.8502 1.8502 2.3846 2.3846 2.3860 2.3860 3.0841 3.0841 3.0844 3.0844 3.4552 3.4552 3.4566 3.4566 4.6236 4.6236 4.6252 4.6252 4.8102 4.8102 4.8170 4.8170 4.9888 4.9888 4.9888 4.9888 5.5969 5.5969 5.6023 5.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4222 PWs) bands (ev): -15.3467 -15.3467 -14.6614 -14.6614 -14.1977 -14.1977 -13.7672 -13.7672 -12.5156 -12.5156 -12.2776 -12.2776 -12.2735 -12.2735 -12.2431 -12.2431 -6.4478 -6.4478 -5.0121 -5.0121 -4.8588 -4.8588 -3.5007 -3.5007 -2.1548 -2.1548 -1.5000 -1.5000 -1.3492 -1.3492 -1.3010 -1.3010 -1.1464 -1.1464 -0.3273 -0.3273 -0.3124 -0.3124 0.2092 0.2092 1.6140 1.6140 1.6457 1.6457 1.8651 1.8651 2.1810 2.1810 2.7149 2.7149 2.8933 2.8933 2.9636 2.9636 3.0898 3.0898 3.2307 3.2307 3.4116 3.4116 3.7900 3.7900 4.7240 4.7240 4.9111 4.9111 5.1217 5.1217 5.1887 5.1887 5.3631 5.3631 5.5230 5.5230 5.7921 5.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.1776 ( 4205 PWs) bands (ev): -15.2602 -15.2602 -14.7792 -14.7792 -14.1372 -14.1372 -13.8319 -13.8319 -12.4837 -12.4837 -12.3291 -12.3291 -12.2509 -12.2509 -12.2424 -12.2424 -6.1292 -6.1292 -4.9018 -4.9018 -4.8650 -4.8650 -4.1153 -4.1153 -1.8449 -1.8449 -1.5650 -1.5650 -1.4235 -1.4235 -1.4054 -1.4054 -1.0699 -1.0699 -0.5796 -0.5796 -0.0874 -0.0874 0.0105 0.0105 1.5890 1.5890 1.5933 1.5933 2.1396 2.1396 2.2409 2.2409 2.6498 2.6498 2.8302 2.8302 3.0109 3.0109 3.1379 3.1379 3.1964 3.1964 3.7563 3.7563 4.1286 4.1286 4.4960 4.4960 4.8164 4.8164 4.9698 4.9698 5.0606 5.0606 5.4484 5.4484 5.5584 5.5584 5.7294 5.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3552 ( 4198 PWs) bands (ev): -15.0348 -15.0348 -15.0348 -15.0348 -13.9870 -13.9870 -13.9870 -13.9870 -12.4084 -12.4084 -12.4084 -12.4084 -12.2430 -12.2430 -12.2430 -12.2430 -5.3264 -5.3264 -5.3262 -5.3262 -4.7166 -4.7166 -4.7164 -4.7164 -1.6928 -1.6928 -1.6911 -1.6911 -1.4132 -1.4132 -1.4105 -1.4105 -0.9356 -0.9356 -0.9340 -0.9340 -0.0395 -0.0395 -0.0365 -0.0365 1.6575 1.6575 1.6578 1.6578 2.2770 2.2770 2.2805 2.2805 2.7235 2.7235 2.7237 2.7237 3.1410 3.1410 3.1422 3.1422 3.3579 3.3579 3.3604 3.3604 4.4526 4.4526 4.4591 4.4591 4.8721 4.8721 4.8748 4.8748 5.3146 5.3146 5.3259 5.3259 5.5609 5.5609 5.5677 5.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4206 PWs) bands (ev): -14.8173 -14.8173 -14.8173 -14.8173 -14.2367 -14.2367 -14.2367 -14.2367 -12.3735 -12.3735 -12.3735 -12.3735 -12.2670 -12.2670 -12.2670 -12.2670 -5.8720 -5.8720 -5.8720 -5.8720 -4.0642 -4.0642 -4.0642 -4.0642 -2.0789 -2.0789 -2.0789 -2.0789 -1.3901 -1.3901 -1.3901 -1.3901 -0.2604 -0.2604 -0.2604 -0.2604 0.0633 0.0633 0.0633 0.0633 1.5899 1.5899 1.5899 1.5899 1.8574 1.8574 1.8574 1.8574 2.8926 2.8926 2.8926 2.8926 3.0692 3.0692 3.0692 3.0692 3.6747 3.6747 3.6747 3.6747 3.7360 3.7360 3.7360 3.7360 4.9639 4.9639 4.9639 4.9639 5.3087 5.3087 5.3087 5.3087 5.6627 5.6627 5.6627 5.6627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.1776 ( 4196 PWs) bands (ev): -14.7413 -14.7413 -14.7413 -14.7413 -14.3324 -14.3324 -14.3324 -14.3324 -12.3563 -12.3563 -12.3563 -12.3563 -12.2813 -12.2813 -12.2813 -12.2813 -5.6153 -5.6153 -5.6153 -5.6153 -4.3607 -4.3607 -4.3607 -4.3607 -1.7741 -1.7741 -1.7741 -1.7741 -1.4500 -1.4500 -1.4500 -1.4500 -0.4751 -0.4751 -0.4751 -0.4751 -0.3785 -0.3785 -0.3785 -0.3785 1.7535 1.7535 1.7535 1.7535 2.1185 2.1185 2.1185 2.1185 2.9635 2.9635 2.9635 2.9635 2.9939 2.9939 2.9939 2.9939 3.7405 3.7405 3.7405 3.7405 4.0423 4.0423 4.0423 4.0423 4.8155 4.8155 4.8155 4.8155 5.2415 5.2415 5.2415 5.2415 5.5946 5.5946 5.5946 5.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3552 ( 4224 PWs) bands (ev): -14.5465 -14.5465 -14.5465 -14.5465 -14.5465 -14.5465 -14.5465 -14.5465 -12.3174 -12.3174 -12.3174 -12.3174 -12.3174 -12.3174 -12.3174 -12.3174 -4.9975 -4.9975 -4.9975 -4.9975 -4.9975 -4.9975 -4.9975 -4.9975 -1.4272 -1.4272 -1.4272 -1.4272 -1.4259 -1.4259 -1.4259 -1.4259 -0.7820 -0.7820 -0.7820 -0.7820 -0.7798 -0.7798 -0.7798 -0.7798 2.1476 2.1476 2.1476 2.1476 2.1482 2.1482 2.1482 2.1482 2.9091 2.9091 2.9091 2.9091 2.9095 2.9095 2.9095 2.9095 3.9468 3.9468 3.9468 3.9468 3.9511 3.9511 3.9511 3.9511 5.0982 5.0982 5.0982 5.0982 5.1035 5.1035 5.1035 5.1035 6.0002 6.0002 6.0002 6.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1667-0.0000 ( 4215 PWs) bands (ev): -15.2200 -15.2200 -14.5451 -14.5451 -14.0880 -14.0880 -13.6689 -13.6689 -12.8987 -12.8987 -12.5371 -12.5371 -12.3614 -12.3614 -12.2703 -12.2703 -6.3374 -6.3374 -5.0699 -5.0699 -4.7586 -4.7586 -3.5500 -3.5500 -1.9312 -1.9312 -1.3148 -1.3148 -1.2208 -1.2208 -0.9697 -0.9697 -0.8433 -0.8433 -0.5343 -0.5343 -0.0378 -0.0378 0.2766 0.2766 1.3748 1.3748 1.4540 1.4540 2.0119 2.0119 2.2849 2.2849 2.4748 2.4748 2.7357 2.7357 2.9950 2.9950 3.1843 3.1843 3.2287 3.2287 3.6054 3.6054 3.7896 3.7896 4.5282 4.5282 4.6424 4.6424 4.7802 4.7802 4.8561 4.8561 5.0595 5.0595 5.4633 5.4633 5.4689 5.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1667-0.1776 ( 4216 PWs) bands (ev): -15.1346 -15.1346 -14.6609 -14.6609 -14.0292 -14.0292 -13.7325 -13.7325 -12.8483 -12.8483 -12.5961 -12.5961 -12.3451 -12.3451 -12.2781 -12.2781 -6.0261 -6.0261 -4.9624 -4.9624 -4.7510 -4.7510 -4.0961 -4.0961 -1.6941 -1.6941 -1.4215 -1.4215 -1.2030 -1.2030 -1.1121 -1.1121 -0.7292 -0.7292 -0.5955 -0.5955 -0.0397 -0.0397 0.0961 0.0961 1.1725 1.1725 1.7009 1.7009 1.9504 1.9504 2.3311 2.3311 2.4456 2.4456 2.7047 2.7047 3.0313 3.0313 3.1915 3.1915 3.4125 3.4125 3.8572 3.8572 4.0699 4.0699 4.3977 4.3977 4.5739 4.5739 4.6427 4.6427 4.8031 4.8031 5.0887 5.0887 5.5419 5.5419 5.7637 5.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 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 = 0.3333 0.1667 0.3552 ( 4202 PWs) bands (ev): -14.9125 -14.9125 -14.9125 -14.9125 -13.8833 -13.8833 -13.8833 -13.8833 -12.7263 -12.7263 -12.7263 -12.7263 -12.3080 -12.3080 -12.3080 -12.3080 -5.2474 -5.2474 -5.2472 -5.2472 -4.6913 -4.6913 -4.6911 -4.6911 -1.5500 -1.5500 -1.5493 -1.5493 -1.1583 -1.1583 -1.1575 -1.1575 -0.6942 -0.6942 -0.6932 -0.6932 -0.0586 -0.0586 -0.0551 -0.0551 1.4085 1.4085 1.4085 1.4085 2.1665 2.1665 2.1704 2.1704 2.6318 2.6318 2.6326 2.6326 3.1185 3.1185 3.1188 3.1188 3.6552 3.6552 3.6585 3.6585 4.3974 4.3974 4.4044 4.4044 4.5477 4.5477 4.5505 4.5505 5.0655 5.0655 5.0760 5.0760 5.5713 5.5713 5.5756 5.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0030 0.0030 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 0.1667 0.0000 ( 4210 PWs) bands (ev): -14.6978 -14.6978 -14.6978 -14.6978 -14.1284 -14.1284 -14.1284 -14.1284 -12.6350 -12.6350 -12.6349 -12.6349 -12.3969 -12.3969 -12.3968 -12.3968 -5.7648 -5.7648 -5.7645 -5.7645 -4.1347 -4.1347 -4.1346 -4.1346 -1.8216 -1.8216 -1.8214 -1.8214 -1.0655 -1.0655 -1.0642 -1.0642 -0.3378 -0.3378 -0.3346 -0.3346 0.2497 0.2497 0.2530 0.2530 1.2306 1.2306 1.2353 1.2353 2.1634 2.1634 2.1672 2.1672 2.8215 2.8215 2.8216 2.8216 3.0579 3.0579 3.0608 3.0608 3.4860 3.4860 3.4937 3.4937 3.8725 3.8725 3.8790 3.8790 4.6801 4.6801 4.6813 4.6813 4.9061 4.9061 4.9081 4.9081 5.3641 5.3641 5.3686 5.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.1776 ( 4196 PWs) bands (ev): -14.6232 -14.6232 -14.6232 -14.6232 -14.2222 -14.2222 -14.2222 -14.2222 -12.5997 -12.5997 -12.5996 -12.5996 -12.4318 -12.4318 -12.4318 -12.4318 -5.5166 -5.5166 -5.5163 -5.5163 -4.3657 -4.3657 -4.3656 -4.3656 -1.5795 -1.5795 -1.5786 -1.5786 -1.1749 -1.1749 -1.1742 -1.1742 -0.4372 -0.4372 -0.4314 -0.4314 -0.2597 -0.2597 -0.2553 -0.2553 1.4613 1.4613 1.4635 1.4635 2.2435 2.2435 2.2448 2.2448 2.8547 2.8547 2.8563 2.8563 3.0385 3.0385 3.0426 3.0426 3.7232 3.7232 3.7253 3.7253 4.0244 4.0244 4.0263 4.0263 4.6167 4.6167 4.6172 4.6172 4.8702 4.8702 4.8712 4.8712 5.5692 5.5692 5.5704 5.5704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.3552 ( 4216 PWs) bands (ev): -14.4321 -14.4321 -14.4321 -14.4321 -14.4321 -14.4321 -14.4321 -14.4321 -12.5157 -12.5157 -12.5157 -12.5157 -12.5156 -12.5156 -12.5156 -12.5156 -4.9300 -4.9300 -4.9299 -4.9299 -4.9298 -4.9298 -4.9297 -4.9297 -1.2249 -1.2249 -1.2228 -1.2228 -1.2225 -1.2225 -1.2219 -1.2219 -0.6894 -0.6894 -0.6888 -0.6888 -0.6878 -0.6878 -0.6851 -0.6851 1.9493 1.9493 1.9497 1.9497 1.9505 1.9505 1.9524 1.9524 2.9349 2.9349 2.9369 2.9369 2.9370 2.9370 2.9399 2.9399 3.9875 3.9875 3.9881 3.9881 3.9932 3.9932 3.9936 3.9936 4.8132 4.8132 4.8161 4.8161 4.8206 4.8206 4.8215 4.8215 6.0440 6.0444 6.0454 6.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.0000 ( 4218 PWs) bands (ev): -14.3527 -14.3527 -14.3526 -14.3526 -13.8224 -13.8224 -13.8223 -13.8223 -13.1914 -13.1914 -13.1914 -13.1914 -12.8016 -12.8016 -12.8015 -12.8015 -5.5070 -5.5070 -5.5063 -5.5063 -4.3353 -4.3353 -4.3351 -4.3351 -1.2933 -1.2933 -1.2917 -1.2917 -0.5174 -0.5174 -0.5137 -0.5137 -0.2625 -0.2625 -0.2588 -0.2588 0.8064 0.8064 0.8102 0.8102 1.0044 1.0044 1.0131 1.0131 2.2894 2.2894 2.2955 2.2955 2.7270 2.7270 2.7294 2.7294 2.9343 2.9343 2.9394 2.9394 3.2296 3.2296 3.2392 3.2392 3.6660 3.6660 3.6733 3.6733 3.9728 3.9728 3.9745 3.9745 4.2113 4.2113 4.2114 4.2114 5.3267 5.3267 5.3306 5.3306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3333-0.1776 ( 4234 PWs) bands (ev): -14.2829 -14.2829 -14.2828 -14.2828 -13.9099 -13.9099 -13.9098 -13.9098 -13.1359 -13.1359 -13.1358 -13.1358 -12.8618 -12.8618 -12.8617 -12.8617 -5.2872 -5.2872 -5.2866 -5.2866 -4.4287 -4.4287 -4.4287 -4.4287 -1.3242 -1.3242 -1.3220 -1.3220 -0.7496 -0.7496 -0.7474 -0.7474 -0.0449 -0.0449 -0.0423 -0.0423 0.2167 0.2167 0.2196 0.2196 1.2857 1.2857 1.2874 1.2874 2.1607 2.1607 2.1621 2.1621 2.7666 2.7666 2.7683 2.7683 2.9132 2.9132 2.9163 2.9163 3.4412 3.4412 3.4435 3.4435 3.6731 3.6731 3.6760 3.6760 4.1389 4.1389 4.1389 4.1389 4.3765 4.3765 4.3783 4.3783 5.6930 5.6930 5.6938 5.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0227 0.0227 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3333 0.3552 ( 4204 PWs) bands (ev): -14.1048 -14.1048 -14.1048 -14.1048 -14.1048 -14.1048 -14.1048 -14.1048 -13.0015 -13.0015 -13.0015 -13.0015 -13.0014 -13.0014 -13.0014 -13.0014 -4.7986 -4.7986 -4.7985 -4.7985 -4.7982 -4.7982 -4.7982 -4.7982 -1.1329 -1.1329 -1.1319 -1.1319 -1.1314 -1.1314 -1.1313 -1.1313 -0.0309 -0.0309 -0.0304 -0.0304 -0.0302 -0.0302 -0.0273 -0.0273 1.7126 1.7126 1.7138 1.7138 1.7150 1.7150 1.7162 1.7162 2.8359 2.8359 2.8359 2.8359 2.8378 2.8378 2.8388 2.8388 3.5787 3.5787 3.5794 3.5794 3.5809 3.5809 3.5828 3.5828 4.5463 4.5463 4.5482 4.5482 4.5503 4.5503 4.5514 4.5514 6.1905 6.1911 6.1918 6.1922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 4.3253 ev ! total energy = -305.69632562 Ry Harris-Foulkes estimate = -305.69632562 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -55.43362896 Ry hartree contribution = 63.60290977 Ry xc contribution = -73.48683307 Ry ewald contribution = -240.37838404 Ry smearing contrib. (-TS) = -0.00038932 Ry convergence has been achieved in 16 iterations Writing output data file CO2.save init_run : 2.42s CPU 2.65s WALL ( 1 calls) electrons : 130.92s CPU 135.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.36s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 118.55s CPU 122.27s WALL ( 16 calls) sum_band : 12.03s CPU 12.24s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.05s WALL ( 17 calls) newd : 0.20s CPU 0.21s WALL ( 17 calls) mix_rho : 0.05s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.28s WALL ( 1584 calls) cegterg : 116.29s CPU 118.03s WALL ( 768 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.82s WALL ( 768 calls) addusdens : 0.16s CPU 0.16s WALL ( 16 calls) Called by *egterg: h_psi : 60.13s CPU 61.05s WALL ( 3793 calls) s_psi : 3.50s CPU 3.68s WALL ( 3793 calls) g_psi : 0.13s CPU 0.17s WALL ( 2977 calls) cdiaghg : 40.28s CPU 40.72s WALL ( 3745 calls) cegterg:over : 4.78s CPU 4.86s WALL ( 2977 calls) cegterg:upda : 4.07s CPU 4.14s WALL ( 2977 calls) cegterg:last : 1.65s CPU 1.59s WALL ( 843 calls) cdiaghg:chol : 2.39s CPU 2.39s WALL ( 3745 calls) cdiaghg:inve : 1.64s CPU 1.63s WALL ( 3745 calls) cdiaghg:para : 2.83s CPU 2.91s WALL ( 7490 calls) Called by h_psi: h_psi:vloc : 50.49s CPU 51.39s WALL ( 3793 calls) h_psi:vnl : 9.36s CPU 9.38s WALL ( 3793 calls) add_vuspsi : 4.08s CPU 4.00s WALL ( 3793 calls) General routines calbec : 6.83s CPU 6.94s WALL ( 4561 calls) fft : 0.10s CPU 0.13s WALL ( 511 calls) ffts : 0.02s CPU 0.02s WALL ( 132 calls) fftw : 55.67s CPU 56.56s WALL ( 794236 calls) interpolate : 0.05s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 23.10s CPU 23.59s WALL ( 794879 calls) PWSCF : 2m16.90s CPU 2m25.82s WALL This run was terminated on: 17:11:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=