Program PWSCF v.5.1.1 starts on 13Jun2016 at 5:55:55 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 75 43 12 3617 1558 248 Max 76 44 13 3623 1592 252 Sum 3635 2083 613 173745 75681 11981 bravais-lattice index = 14 lattice parameter (alat) = 13.6744 a.u. unit-cell volume = 1740.9311 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.674398 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.167030 celldm(5)= -0.167030 celldm(6)= -0.665939 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.665939 0.746006 0.000000 ) a(3) = ( -0.167030 -0.373003 0.912672 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.892673 0.547842 ) b(2) = ( 0.000000 1.340472 0.547842 ) b(3) = ( 0.000000 0.000000 1.095684 ) 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 K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 PseudoPot. # 3 for C read from file: /home/autes/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) K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 49 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2739211), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5478421), wk = 0.0100000 k( 4) = ( 0.0000000 0.2680944 0.1095684), wk = 0.0200000 k( 5) = ( 0.0000000 0.2680944 0.3834895), wk = 0.0200000 k( 6) = ( 0.0000000 0.2680944 -0.4382737), wk = 0.0200000 k( 7) = ( 0.0000000 0.2680944 -0.1643526), wk = 0.0200000 k( 8) = ( 0.0000000 0.5361887 0.2191369), wk = 0.0200000 k( 9) = ( 0.0000000 0.5361887 0.4930579), wk = 0.0200000 k( 10) = ( 0.0000000 0.5361887 -0.3287053), wk = 0.0200000 k( 11) = ( 0.0000000 0.5361887 -0.0547842), wk = 0.0200000 k( 12) = ( 0.2000000 0.1785346 0.1095684), wk = 0.0200000 k( 13) = ( 0.2000000 0.1785346 0.3834895), wk = 0.0200000 k( 14) = ( 0.2000000 0.1785346 -0.4382737), wk = 0.0200000 k( 15) = ( 0.2000000 0.1785346 -0.1643526), wk = 0.0200000 k( 16) = ( 0.2000000 0.4466289 0.2191369), wk = 0.0200000 k( 17) = ( 0.2000000 0.4466289 0.4930579), wk = 0.0200000 k( 18) = ( 0.2000000 0.4466289 -0.3287053), wk = 0.0200000 k( 19) = ( 0.2000000 0.4466289 -0.0547842), wk = 0.0200000 k( 20) = ( 0.2000000 0.7147233 0.3287053), wk = 0.0200000 k( 21) = ( 0.2000000 0.7147233 0.6026263), wk = 0.0200000 k( 22) = ( 0.2000000 0.7147233 -0.2191369), wk = 0.0200000 k( 23) = ( 0.2000000 0.7147233 0.0547842), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3576542 -0.1095684), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3576542 0.1643526), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3576542 -0.6574106), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3576542 -0.3834895), wk = 0.0200000 k( 28) = ( 0.2000000 -0.0895598 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.0895598 0.2739211), wk = 0.0400000 k( 30) = ( 0.2000000 -0.0895598 -0.5478421), wk = 0.0200000 k( 31) = ( 0.4000000 0.3570691 0.2191369), wk = 0.0200000 k( 32) = ( 0.4000000 0.3570691 0.4930579), wk = 0.0200000 k( 33) = ( 0.4000000 0.3570691 -0.3287053), wk = 0.0200000 k( 34) = ( 0.4000000 0.3570691 -0.0547842), wk = 0.0200000 k( 35) = ( 0.4000000 0.6251635 0.3287053), wk = 0.0200000 k( 36) = ( 0.4000000 0.6251635 0.6026263), wk = 0.0200000 k( 37) = ( 0.4000000 0.6251635 -0.2191369), wk = 0.0200000 k( 38) = ( 0.4000000 0.6251635 0.0547842), wk = 0.0200000 k( 39) = ( 0.4000000 0.8932578 0.4382737), wk = 0.0200000 k( 40) = ( 0.4000000 0.8932578 0.7121948), wk = 0.0200000 k( 41) = ( 0.4000000 0.8932578 -0.1095684), wk = 0.0200000 k( 42) = ( 0.4000000 0.8932578 0.1643526), wk = 0.0200000 k( 43) = ( 0.4000000 -0.1791196 -0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.1791196 0.2739211), wk = 0.0400000 k( 45) = ( 0.4000000 -0.1791196 -0.5478421), wk = 0.0200000 k( 46) = ( 0.4000000 0.0889747 0.1095684), wk = 0.0200000 k( 47) = ( 0.4000000 0.0889747 0.3834895), wk = 0.0200000 k( 48) = ( 0.4000000 0.0889747 -0.4382737), wk = 0.0200000 k( 49) = ( 0.4000000 0.0889747 -0.1643526), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 35) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 39) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 43) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 45) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 173745 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 75681 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 400, 76) NL pseudopotentials 0.63 Mb ( 200, 206) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3621) G-vector shells 0.01 Mb ( 1670) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 400, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.92462, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 51.1 secs per-process dynamical memory: 77.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 104.1 secs total energy = -377.03323473 Ry Harris-Foulkes estimate = -378.21858464 Ry estimated scf accuracy < 2.68099474 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-03, avg # of iterations = 3.0 total cpu time spent up to now is 139.6 secs total energy = -377.23538332 Ry Harris-Foulkes estimate = -377.36281307 Ry estimated scf accuracy < 0.28907567 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 5.3 total cpu time spent up to now is 202.4 secs total energy = -377.34977000 Ry Harris-Foulkes estimate = -377.43468628 Ry estimated scf accuracy < 0.21724343 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 3.0 negative rho (up, down): 1.796E-04 0.000E+00 total cpu time spent up to now is 241.1 secs total energy = -377.37158092 Ry Harris-Foulkes estimate = -377.39730406 Ry estimated scf accuracy < 0.05444186 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 4.8 total cpu time spent up to now is 292.6 secs total energy = -377.37442671 Ry Harris-Foulkes estimate = -377.41653235 Ry estimated scf accuracy < 0.12404929 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 3.6 total cpu time spent up to now is 333.3 secs total energy = -377.38668596 Ry Harris-Foulkes estimate = -377.39279990 Ry estimated scf accuracy < 0.01342608 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.3 total cpu time spent up to now is 369.2 secs total energy = -377.38858944 Ry Harris-Foulkes estimate = -377.38879840 Ry estimated scf accuracy < 0.00049587 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 7.2 total cpu time spent up to now is 432.6 secs total energy = -377.38856965 Ry Harris-Foulkes estimate = -377.38922062 Ry estimated scf accuracy < 0.00104749 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 4.1 total cpu time spent up to now is 482.2 secs total energy = -377.38881821 Ry Harris-Foulkes estimate = -377.38917211 Ry estimated scf accuracy < 0.00079243 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 3.6 total cpu time spent up to now is 526.5 secs total energy = -377.38899106 Ry Harris-Foulkes estimate = -377.38899717 Ry estimated scf accuracy < 0.00002706 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 560.7 secs total energy = -377.38898585 Ry Harris-Foulkes estimate = -377.38899273 Ry estimated scf accuracy < 0.00001266 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.9 total cpu time spent up to now is 603.4 secs total energy = -377.38899067 Ry Harris-Foulkes estimate = -377.38899214 Ry estimated scf accuracy < 0.00000239 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 4.0 total cpu time spent up to now is 646.1 secs total energy = -377.38899150 Ry Harris-Foulkes estimate = -377.38899160 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 3.8 total cpu time spent up to now is 683.9 secs total energy = -377.38899155 Ry Harris-Foulkes estimate = -377.38899155 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 4.0 total cpu time spent up to now is 727.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9437 PWs) bands (ev): -27.6516 -27.6516 -27.6240 -27.6240 -27.6097 -27.6097 -27.6097 -27.6097 -18.7425 -18.7425 -14.8497 -14.8497 -14.8221 -14.8221 -14.8206 -14.8206 -11.3704 -11.3704 -11.3677 -11.3677 -11.3408 -11.3408 -11.2792 -11.2792 -11.1618 -11.1618 -11.1215 -11.1215 -11.0490 -11.0490 -11.0131 -11.0131 -10.9812 -10.9812 -10.9238 -10.9238 -10.8821 -10.8821 -10.8205 -10.8205 -4.9421 -4.9421 -2.9186 -2.9186 -2.8642 -2.8642 -2.8608 -2.8608 0.2775 0.2775 0.2899 0.2899 1.3071 1.3071 1.3266 1.3266 1.4230 1.4230 2.4557 2.4557 2.4687 2.4687 2.5381 2.5381 3.2827 3.2827 6.4554 6.4554 6.4559 6.4559 6.6762 6.6762 6.8276 6.8276 7.0177 7.0177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2739 ( 9449 PWs) bands (ev): -27.6485 -27.6485 -27.6261 -27.6261 -27.6107 -27.6107 -27.6097 -27.6097 -18.7446 -18.7446 -14.8431 -14.8428 -14.8212 -14.8212 -14.8147 -14.8146 -11.3883 -11.3730 -11.3658 -11.3648 -11.3351 -11.3310 -11.2906 -11.2884 -11.1646 -11.1503 -11.1282 -11.1264 -11.0512 -11.0464 -11.0302 -11.0275 -10.9878 -10.9781 -10.9379 -10.9369 -10.8755 -10.8687 -10.8239 -10.8035 -4.9280 -4.9279 -2.8950 -2.8939 -2.8607 -2.8606 -2.8300 -2.8298 0.2724 0.2728 0.2886 0.2887 1.1384 1.1446 1.3272 1.3280 1.4163 1.4205 2.4505 2.4508 2.4923 2.4930 2.5161 2.5163 3.6094 3.6096 5.5200 5.5214 6.5564 6.5574 6.8084 6.8132 6.8499 6.8509 7.4698 7.4747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5478 ( 9464 PWs) bands (ev): -27.6443 -27.6443 -27.6294 -27.6294 -27.6116 -27.6116 -27.6097 -27.6097 -18.7468 -18.7468 -14.8354 -14.8354 -14.8209 -14.8209 -14.8089 -14.8089 -11.3838 -11.3838 -11.3671 -11.3671 -11.3299 -11.3299 -11.2982 -11.2982 -11.1537 -11.1537 -11.1342 -11.1342 -11.0582 -11.0582 -11.0343 -11.0343 -10.9849 -10.9849 -10.9416 -10.9416 -10.8705 -10.8705 -10.8069 -10.8069 -4.9138 -4.9138 -2.8684 -2.8684 -2.8585 -2.8585 -2.7978 -2.7978 0.2544 0.2544 0.3000 0.3000 0.9939 0.9939 1.3380 1.3380 1.4068 1.4068 2.4406 2.4406 2.4911 2.4911 2.5233 2.5233 4.1601 4.1601 4.7355 4.7355 6.7285 6.7285 6.7708 6.7708 6.9568 6.9568 7.3575 7.3575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2681 0.1096 ( 9445 PWs) bands (ev): -27.6464 -27.6464 -27.6247 -27.6247 -27.6123 -27.6123 -27.6114 -27.6114 -18.7450 -18.7450 -14.8478 -14.8475 -14.8234 -14.8227 -14.8220 -14.8213 -11.3688 -11.3624 -11.3530 -11.3451 -11.3322 -11.3308 -11.2839 -11.2825 -11.1555 -11.1510 -11.1232 -11.1218 -11.0688 -11.0577 -11.0534 -11.0368 -10.9959 -10.9658 -10.9284 -10.9249 -10.8745 -10.8725 -10.8222 -10.8070 -4.9216 -4.9215 -2.8956 -2.8950 -2.8607 -2.8597 -2.8527 -2.8521 0.2784 0.2785 0.2925 0.2927 1.2223 1.2338 1.2845 1.3002 1.3306 1.3431 2.4487 2.4493 2.4620 2.4621 2.5239 2.5239 3.6240 3.6243 6.1114 6.1135 6.1766 6.1783 6.3945 6.3979 6.9694 6.9699 7.2073 7.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2681 0.3835 ( 9455 PWs) bands (ev): -27.6423 -27.6423 -27.6265 -27.6265 -27.6148 -27.6148 -27.6112 -27.6112 -18.7474 -18.7474 -14.8402 -14.8399 -14.8222 -14.8220 -14.8149 -14.8147 -11.3869 -11.3771 -11.3555 -11.3471 -11.3273 -11.3204 -11.2902 -11.2872 -11.1572 -11.1507 -11.1306 -11.1267 -11.0752 -11.0595 -11.0528 -11.0384 -10.9920 -10.9685 -10.9436 -10.9296 -10.8707 -10.8637 -10.8216 -10.8043 -4.9054 -4.9054 -2.8742 -2.8732 -2.8515 -2.8507 -2.8188 -2.8187 0.2720 0.2723 0.2911 0.2912 1.0927 1.0982 1.2610 1.2725 1.3282 1.3385 2.4425 2.4430 2.4859 2.4867 2.5020 2.5028 4.0524 4.0532 5.3049 5.3062 6.0021 6.0034 6.4751 6.4791 7.1063 7.1087 7.3202 7.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2681-0.4383 ( 9468 PWs) bands (ev): -27.6414 -27.6414 -27.6270 -27.6270 -27.6152 -27.6152 -27.6112 -27.6112 -18.7478 -18.7478 -14.8386 -14.8383 -14.8220 -14.8219 -14.8141 -14.8140 -11.3878 -11.3804 -11.3557 -11.3476 -11.3266 -11.3206 -11.2902 -11.2876 -11.1581 -11.1509 -11.1316 -11.1277 -11.0750 -11.0596 -11.0531 -11.0401 -10.9886 -10.9718 -10.9442 -10.9300 -10.8702 -10.8636 -10.8196 -10.8055 -4.9028 -4.9028 -2.8698 -2.8689 -2.8480 -2.8473 -2.8164 -2.8163 0.2688 0.2691 0.2931 0.2932 1.0735 1.0773 1.2579 1.2685 1.3277 1.3373 2.4414 2.4419 2.4873 2.4882 2.5011 2.5021 4.1561 4.1570 5.1575 5.1586 5.9857 5.9867 6.4986 6.5026 7.0987 7.1005 7.3406 7.3440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2681-0.1644 ( 9452 PWs) bands (ev): -27.6458 -27.6458 -27.6249 -27.6249 -27.6128 -27.6128 -27.6113 -27.6113 -18.7453 -18.7453 -14.8469 -14.8466 -14.8230 -14.8224 -14.8209 -14.8202 -11.3733 -11.3645 -11.3533 -11.3454 -11.3308 -11.3279 -11.2854 -11.2836 -11.1557 -11.1505 -11.1244 -11.1225 -11.0712 -11.0577 -11.0534 -11.0348 -10.9985 -10.9641 -10.9317 -10.9262 -10.8734 -10.8704 -10.8235 -10.8053 -4.9191 -4.9190 -2.8942 -2.8933 -2.8588 -2.8579 -2.8459 -2.8455 0.2804 0.2805 0.2892 0.2895 1.2019 1.2132 1.2763 1.2915 1.3329 1.3452 2.4491 2.4497 2.4643 2.4646 2.5204 2.5205 3.6798 3.6802 5.9935 5.9950 6.1229 6.1254 6.3837 6.3877 7.0597 7.0601 7.1967 7.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5362 0.2191 ( 9467 PWs) bands (ev): -27.6346 -27.6346 -27.6247 -27.6247 -27.6179 -27.6179 -27.6174 -27.6174 -18.7490 -18.7490 -14.8469 -14.8467 -14.8251 -14.8247 -14.8204 -14.8200 -11.3797 -11.3758 -11.3356 -11.3338 -11.3094 -11.3069 -11.2762 -11.2732 -11.1417 -11.1398 -11.1221 -11.1158 -11.1038 -11.0821 -11.0803 -11.0696 -10.9804 -10.9529 -10.9344 -10.9232 -10.8764 -10.8735 -10.8174 -10.8073 -4.8878 -4.8878 -2.8894 -2.8892 -2.8579 -2.8576 -2.8081 -2.8077 0.2801 0.2801 0.2975 0.2977 1.0501 1.0531 1.2557 1.2651 1.2881 1.2965 2.4338 2.4342 2.4473 2.4475 2.5049 2.5050 4.3468 4.3481 5.2163 5.2186 5.9266 5.9277 6.3582 6.3602 6.7705 6.7735 6.9339 6.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5362 0.4931 ( 9476 PWs) bands (ev): -27.6326 -27.6326 -27.6230 -27.6230 -27.6215 -27.6215 -27.6176 -27.6176 -18.7498 -18.7498 -14.8426 -14.8424 -14.8232 -14.8230 -14.8211 -14.8209 -11.3882 -11.3848 -11.3371 -11.3361 -11.3062 -11.3052 -11.2751 -11.2719 -11.1521 -11.1506 -11.1242 -11.1210 -11.0976 -11.0779 -11.0702 -11.0581 -10.9723 -10.9581 -10.9361 -10.9312 -10.8792 -10.8771 -10.8141 -10.8066 -4.8820 -4.8820 -2.8757 -2.8754 -2.8489 -2.8486 -2.8108 -2.8106 0.2845 0.2845 0.2911 0.2913 1.0736 1.0763 1.1954 1.1976 1.2819 1.2837 2.4370 2.4375 2.4543 2.4547 2.4949 2.4954 4.6359 4.6373 5.0542 5.0555 5.5921 5.5935 6.4166 6.4210 6.5825 6.5840 7.3838 7.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5362-0.3287 ( 9470 PWs) bands (ev): -27.6337 -27.6337 -27.6243 -27.6243 -27.6191 -27.6191 -27.6176 -27.6176 -18.7494 -18.7494 -14.8456 -14.8454 -14.8245 -14.8242 -14.8196 -14.8193 -11.3844 -11.3806 -11.3360 -11.3346 -11.3080 -11.3052 -11.2765 -11.2731 -11.1469 -11.1447 -11.1233 -11.1180 -11.1010 -11.0796 -11.0747 -11.0637 -10.9794 -10.9538 -10.9365 -10.9253 -10.8781 -10.8749 -10.8162 -10.8063 -4.8850 -4.8850 -2.8863 -2.8858 -2.8551 -2.8547 -2.8040 -2.8038 0.2822 0.2823 0.2939 0.2941 1.0506 1.0539 1.2384 1.2459 1.2832 1.2895 2.4345 2.4350 2.4497 2.4501 2.5013 2.5014 4.4658 4.4674 5.1310 5.1329 5.8113 5.8136 6.3444 6.3487 6.7032 6.7054 7.0882 7.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5362-0.0548 ( 9484 PWs) bands (ev): -27.6356 -27.6356 -27.6249 -27.6249 -27.6177 -27.6177 -27.6165 -27.6165 -18.7486 -18.7486 -14.8464 -14.8462 -14.8263 -14.8260 -14.8224 -14.8222 -11.3726 -11.3703 -11.3357 -11.3345 -11.3112 -11.3096 -11.2741 -11.2724 -11.1357 -11.1330 -11.1229 -11.1174 -11.1022 -11.0910 -11.0813 -11.0777 -10.9772 -10.9544 -10.9296 -10.9241 -10.8742 -10.8726 -10.8174 -10.8101 -4.8905 -4.8905 -2.8820 -2.8818 -2.8634 -2.8633 -2.8211 -2.8207 0.2779 0.2779 0.3021 0.3022 1.0638 1.0662 1.2671 1.2721 1.2898 1.2940 2.4330 2.4332 2.4487 2.4488 2.5060 2.5063 4.2461 4.2469 5.3368 5.3387 5.9137 5.9150 6.4513 6.4549 6.6647 6.6662 7.0913 7.0949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1785 0.1096 ( 9445 PWs) bands (ev): -27.6464 -27.6464 -27.6247 -27.6247 -27.6123 -27.6123 -27.6114 -27.6114 -18.7450 -18.7450 -14.8478 -14.8475 -14.8234 -14.8227 -14.8220 -14.8213 -11.3688 -11.3624 -11.3530 -11.3451 -11.3322 -11.3308 -11.2839 -11.2825 -11.1555 -11.1510 -11.1232 -11.1218 -11.0688 -11.0577 -11.0534 -11.0368 -10.9959 -10.9658 -10.9284 -10.9249 -10.8745 -10.8725 -10.8222 -10.8070 -4.9216 -4.9215 -2.8956 -2.8950 -2.8607 -2.8597 -2.8527 -2.8521 0.2784 0.2785 0.2925 0.2927 1.2223 1.2338 1.2845 1.3002 1.3306 1.3431 2.4487 2.4493 2.4620 2.4621 2.5239 2.5239 3.6240 3.6243 6.1114 6.1135 6.1766 6.1783 6.3945 6.3979 6.9694 6.9699 7.2073 7.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1785 0.3835 ( 9455 PWs) bands (ev): -27.6423 -27.6423 -27.6265 -27.6265 -27.6148 -27.6148 -27.6112 -27.6112 -18.7474 -18.7474 -14.8402 -14.8399 -14.8222 -14.8220 -14.8149 -14.8147 -11.3869 -11.3771 -11.3555 -11.3471 -11.3273 -11.3204 -11.2902 -11.2872 -11.1572 -11.1507 -11.1306 -11.1267 -11.0752 -11.0595 -11.0528 -11.0384 -10.9920 -10.9685 -10.9436 -10.9296 -10.8707 -10.8637 -10.8216 -10.8043 -4.9054 -4.9054 -2.8742 -2.8732 -2.8515 -2.8507 -2.8188 -2.8187 0.2720 0.2723 0.2911 0.2912 1.0927 1.0982 1.2610 1.2725 1.3282 1.3385 2.4425 2.4430 2.4859 2.4867 2.5020 2.5028 4.0524 4.0532 5.3049 5.3062 6.0021 6.0034 6.4751 6.4791 7.1063 7.1087 7.3202 7.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1785-0.4383 ( 9468 PWs) bands (ev): -27.6414 -27.6414 -27.6270 -27.6270 -27.6152 -27.6152 -27.6112 -27.6112 -18.7478 -18.7478 -14.8386 -14.8383 -14.8220 -14.8219 -14.8141 -14.8140 -11.3878 -11.3804 -11.3557 -11.3476 -11.3266 -11.3206 -11.2902 -11.2876 -11.1581 -11.1509 -11.1316 -11.1277 -11.0750 -11.0596 -11.0531 -11.0401 -10.9886 -10.9718 -10.9442 -10.9300 -10.8702 -10.8636 -10.8196 -10.8055 -4.9028 -4.9028 -2.8698 -2.8689 -2.8480 -2.8473 -2.8164 -2.8163 0.2688 0.2691 0.2931 0.2932 1.0735 1.0773 1.2579 1.2685 1.3277 1.3373 2.4414 2.4419 2.4873 2.4882 2.5011 2.5021 4.1561 4.1570 5.1575 5.1586 5.9857 5.9867 6.4986 6.5026 7.0987 7.1005 7.3406 7.3440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1785-0.1644 ( 9452 PWs) bands (ev): -27.6458 -27.6458 -27.6249 -27.6249 -27.6128 -27.6128 -27.6113 -27.6113 -18.7453 -18.7453 -14.8469 -14.8466 -14.8230 -14.8224 -14.8209 -14.8202 -11.3733 -11.3645 -11.3533 -11.3454 -11.3308 -11.3279 -11.2854 -11.2836 -11.1557 -11.1505 -11.1244 -11.1225 -11.0712 -11.0577 -11.0534 -11.0348 -10.9985 -10.9641 -10.9317 -10.9262 -10.8734 -10.8704 -10.8235 -10.8053 -4.9191 -4.9190 -2.8942 -2.8933 -2.8588 -2.8579 -2.8459 -2.8455 0.2804 0.2805 0.2892 0.2895 1.2019 1.2132 1.2763 1.2915 1.3329 1.3452 2.4491 2.4497 2.4643 2.4646 2.5204 2.5205 3.6798 3.6802 5.9935 5.9950 6.1229 6.1254 6.3837 6.3877 7.0597 7.0601 7.1967 7.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4466 0.2191 ( 9494 PWs) bands (ev): -27.6357 -27.6357 -27.6249 -27.6249 -27.6177 -27.6177 -27.6164 -27.6164 -18.7485 -18.7485 -14.8462 -14.8461 -14.8264 -14.8263 -14.8225 -14.8224 -11.3719 -11.3700 -11.3356 -11.3348 -11.3113 -11.3098 -11.2738 -11.2723 -11.1349 -11.1325 -11.1230 -11.1180 -11.1016 -11.0922 -11.0799 -11.0797 -10.9768 -10.9547 -10.9289 -10.9245 -10.8740 -10.8726 -10.8174 -10.8104 -4.8907 -4.8907 -2.8802 -2.8802 -2.8645 -2.8644 -2.8225 -2.8221 0.2777 0.2778 0.3025 0.3026 1.0654 1.0677 1.2691 1.2716 1.2908 1.2915 2.4329 2.4330 2.4490 2.4491 2.5060 2.5063 4.2391 4.2399 5.3485 5.3502 5.9071 5.9078 6.4615 6.4653 6.6521 6.6534 7.1648 7.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4466 0.4931 ( 9475 PWs) bands (ev): -27.6338 -27.6338 -27.6230 -27.6230 -27.6214 -27.6214 -27.6164 -27.6164 -18.7494 -18.7494 -14.8414 -14.8413 -14.8262 -14.8262 -14.8221 -14.8220 -11.3803 -11.3799 -11.3361 -11.3360 -11.3094 -11.3085 -11.2716 -11.2712 -11.1468 -11.1459 -11.1223 -11.1208 -11.0953 -11.0925 -11.0675 -11.0674 -10.9679 -10.9610 -10.9311 -10.9302 -10.8781 -10.8772 -10.8126 -10.8106 -4.8846 -4.8846 -2.8640 -2.8639 -2.8533 -2.8527 -2.8304 -2.8300 0.2836 0.2836 0.2969 0.2969 1.0929 1.0945 1.1878 1.1895 1.2843 1.2843 2.4343 2.4344 2.4601 2.4602 2.4948 2.4949 4.5512 4.5517 5.1494 5.1498 5.5019 5.5025 6.4108 6.4109 6.9337 6.9350 7.4286 7.4296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4466-0.3287 ( 9476 PWs) bands (ev): -27.6348 -27.6348 -27.6244 -27.6244 -27.6190 -27.6190 -27.6164 -27.6164 -18.7489 -18.7489 -14.8449 -14.8447 -14.8263 -14.8262 -14.8213 -14.8212 -11.3768 -11.3752 -11.3354 -11.3352 -11.3106 -11.3082 -11.2736 -11.2722 -11.1412 -11.1386 -11.1235 -11.1184 -11.1001 -11.0909 -11.0729 -11.0728 -10.9767 -10.9551 -10.9301 -10.9267 -10.8764 -10.8743 -10.8159 -10.8093 -4.8878 -4.8878 -2.8756 -2.8753 -2.8641 -2.8640 -2.8174 -2.8174 0.2806 0.2806 0.2992 0.2993 1.0654 1.0681 1.2440 1.2467 1.2866 1.2870 2.4324 2.4326 2.4536 2.4538 2.5019 2.5022 4.3694 4.3705 5.2367 5.2380 5.7300 5.7313 6.5211 6.5213 6.7124 6.7164 7.2956 7.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4466-0.0548 ( 9477 PWs) bands (ev): -27.6365 -27.6365 -27.6252 -27.6252 -27.6165 -27.6165 -27.6164 -27.6164 -18.7481 -18.7481 -14.8456 -14.8455 -14.8268 -14.8267 -14.8254 -14.8254 -11.3642 -11.3635 -11.3367 -11.3362 -11.3125 -11.3125 -11.2721 -11.2717 -11.1257 -11.1254 -11.1219 -11.1217 -11.0978 -11.0950 -11.0906 -11.0901 -10.9683 -10.9611 -10.9255 -10.9238 -10.8715 -10.8713 -10.8167 -10.8143 -4.8935 -4.8935 -2.8692 -2.8688 -2.8647 -2.8646 -2.8447 -2.8442 0.2748 0.2748 0.3069 0.3069 1.0817 1.0824 1.2777 1.2784 1.2961 1.2963 2.4343 2.4344 2.4472 2.4473 2.5080 2.5081 4.1271 4.1273 5.5397 5.5408 6.0861 6.0862 6.1336 6.1353 6.7455 6.7468 7.0950 7.0963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.7147 0.3287 ( 9466 PWs) bands (ev): -27.6328 -27.6328 -27.6235 -27.6235 -27.6207 -27.6207 -27.6176 -27.6176 -18.7497 -18.7497 -14.8434 -14.8432 -14.8237 -14.8235 -14.8204 -14.8201 -11.3875 -11.3839 -11.3368 -11.3357 -11.3068 -11.3049 -11.2756 -11.2723 -11.1510 -11.1491 -11.1241 -11.1203 -11.0983 -11.0782 -11.0712 -11.0593 -10.9748 -10.9565 -10.9367 -10.9293 -10.8790 -10.8765 -10.8147 -10.8064 -4.8827 -4.8826 -2.8786 -2.8782 -2.8512 -2.8508 -2.8079 -2.8076 0.2840 0.2840 0.2916 0.2918 1.0651 1.0682 1.2084 1.2124 1.2819 1.2848 2.4361 2.4366 2.4532 2.4536 2.4966 2.4970 4.5914 4.5930 5.0712 5.0727 5.6486 5.6506 6.3897 6.3943 6.6169 6.6189 7.2965 7.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.7147 0.6026 ( 9481 PWs) bands (ev): -27.6339 -27.6339 -27.6236 -27.6236 -27.6206 -27.6206 -27.6165 -27.6165 -18.7493 -18.7493 -14.8426 -14.8424 -14.8259 -14.8258 -14.8216 -14.8215 -11.3806 -11.3791 -11.3361 -11.3355 -11.3097 -11.3078 -11.2726 -11.2715 -11.1462 -11.1445 -11.1227 -11.1198 -11.0980 -11.0898 -11.0703 -11.0663 -10.9719 -10.9582 -10.9318 -10.9288 -10.8781 -10.8762 -10.8140 -10.8094 -4.8852 -4.8851 -2.8686 -2.8683 -2.8578 -2.8574 -2.8225 -2.8221 0.2830 0.2830 0.2969 0.2969 1.0801 1.0827 1.2049 1.2075 1.2850 1.2860 2.4337 2.4339 2.4579 2.4581 2.4968 2.4970 4.5098 4.5107 5.1588 5.1597 5.5659 5.5672 6.4431 6.4437 6.8410 6.8441 7.3910 7.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.7147-0.2191 ( 9464 PWs) bands (ev): -27.6316 -27.6316 -27.6234 -27.6234 -27.6209 -27.6209 -27.6188 -27.6188 -18.7502 -18.7501 -14.8421 -14.8419 -14.8231 -14.8229 -14.8196 -14.8194 -11.3919 -11.3887 -11.3379 -11.3373 -11.3047 -11.3024 -11.2763 -11.2724 -11.1557 -11.1525 -11.1279 -11.1235 -11.0924 -11.0746 -11.0652 -11.0557 -10.9744 -10.9560 -10.9400 -10.9326 -10.8797 -10.8775 -10.8137 -10.8055 -4.8801 -4.8801 -2.8745 -2.8738 -2.8497 -2.8492 -2.8035 -2.8032 0.2850 0.2850 0.2874 0.2876 1.0645 1.0678 1.2129 1.2183 1.2619 1.2663 2.4387 2.4395 2.4530 2.4536 2.4931 2.4936 4.6913 4.6933 5.0062 5.0076 5.7242 5.7265 6.0910 6.0950 6.7376 6.7385 7.2377 7.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.7147 0.0548 ( 9480 PWs) bands (ev): -27.6300 -27.6300 -27.6228 -27.6228 -27.6219 -27.6219 -27.6199 -27.6199 -18.7506 -18.7506 -14.8385 -14.8383 -14.8226 -14.8225 -14.8208 -14.8207 -11.3951 -11.3933 -11.3395 -11.3394 -11.3030 -11.3015 -11.2744 -11.2719 -11.1600 -11.1575 -11.1309 -11.1281 -11.0842 -11.0744 -11.0578 -11.0530 -10.9688 -10.9578 -10.9420 -10.9394 -10.8803 -10.8791 -10.8112 -10.8063 -4.8772 -4.8772 -2.8591 -2.8583 -2.8477 -2.8472 -2.8111 -2.8107 0.2839 0.2841 0.2860 0.2860 1.0853 1.0878 1.2063 1.2107 1.2318 1.2353 2.4428 2.4433 2.4567 2.4571 2.4859 2.4863 4.8431 4.8448 4.9469 4.9479 5.7355 5.7377 5.8482 5.8513 6.8181 6.8192 7.2849 7.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3577-0.1096 ( 9468 PWs) bands (ev): -27.6432 -27.6432 -27.6260 -27.6260 -27.6144 -27.6144 -27.6112 -27.6112 -18.7469 -18.7469 -14.8421 -14.8417 -14.8223 -14.8221 -14.8161 -14.8158 -11.3848 -11.3736 -11.3551 -11.3466 -11.3280 -11.3210 -11.2897 -11.2867 -11.1563 -11.1507 -11.1292 -11.1256 -11.0750 -11.0596 -11.0521 -11.0368 -10.9953 -10.9655 -10.9421 -10.9291 -10.8712 -10.8643 -10.8233 -10.8036 -4.9087 -4.9086 -2.8800 -2.8789 -2.8541 -2.8534 -2.8233 -2.8232 0.2760 0.2763 0.2886 0.2887 1.1175 1.1247 1.2644 1.2769 1.3293 1.3403 2.4441 2.4447 2.4813 2.4820 2.5058 2.5062 3.9453 3.9460 5.4724 5.4738 6.0245 6.0263 6.4481 6.4521 7.1152 7.1181 7.2874 7.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3577 0.1644 ( 9469 PWs) bands (ev): -27.6426 -27.6426 -27.6261 -27.6261 -27.6152 -27.6152 -27.6109 -27.6109 -18.7473 -18.7473 -14.8412 -14.8408 -14.8210 -14.8206 -14.8160 -14.8155 -11.3883 -11.3770 -11.3547 -11.3452 -11.3272 -11.3191 -11.2913 -11.2882 -11.1575 -11.1502 -11.1293 -11.1258 -11.0784 -11.0626 -11.0491 -11.0328 -10.9971 -10.9660 -10.9447 -10.9309 -10.8701 -10.8638 -10.8233 -10.8019 -4.9062 -4.9061 -2.8792 -2.8780 -2.8470 -2.8460 -2.8213 -2.8211 0.2727 0.2731 0.2902 0.2902 1.1194 1.1273 1.2393 1.2520 1.3299 1.3408 2.4485 2.4493 2.4789 2.4796 2.5034 2.5040 3.9864 3.9873 5.5039 5.5055 5.9927 5.9949 6.2802 6.2847 7.1427 7.1446 7.4189 7.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3577-0.6574 ( 9479 PWs) bands (ev): -27.6373 -27.6373 -27.6271 -27.6271 -27.6202 -27.6202 -27.6103 -27.6103 -18.7497 -18.7497 -14.8332 -14.8327 -14.8161 -14.8154 -14.8137 -14.8130 -11.4029 -11.3945 -11.3530 -11.3482 -11.3193 -11.3133 -11.2975 -11.2950 -11.1619 -11.1539 -11.1325 -11.1299 -11.0803 -11.0708 -11.0401 -11.0324 -10.9908 -10.9714 -10.9556 -10.9448 -10.8667 -10.8631 -10.8158 -10.7992 -4.8901 -4.8901 -2.8536 -2.8522 -2.8229 -2.8218 -2.8071 -2.8065 0.2523 0.2527 0.3002 0.3003 1.0953 1.1021 1.1564 1.1657 1.3058 1.3132 2.4597 2.4615 2.4765 2.4780 2.4928 2.4939 4.3228 4.3245 5.3981 5.4002 5.7776 5.7804 5.9643 5.9665 7.0598 7.0608 7.4770 7.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3577-0.3835 ( 9488 PWs) bands (ev): -27.6383 -27.6383 -27.6268 -27.6268 -27.6194 -27.6194 -27.6104 -27.6104 -18.7493 -18.7493 -14.8348 -14.8343 -14.8167 -14.8158 -14.8141 -14.8133 -11.4014 -11.3916 -11.3531 -11.3473 -11.3208 -11.3129 -11.2974 -11.2943 -11.1610 -11.1532 -11.1317 -11.1291 -11.0812 -11.0708 -11.0402 -11.0308 -10.9939 -10.9698 -10.9532 -10.9439 -10.8666 -10.8631 -10.8178 -10.7988 -4.8927 -4.8927 -2.8590 -2.8575 -2.8273 -2.8261 -2.8076 -2.8071 0.2555 0.2559 0.2986 0.2987 1.1060 1.1164 1.1585 1.1705 1.3103 1.3183 2.4599 2.4618 2.4773 2.4792 2.4914 2.4928 4.2539 4.2555 5.5114 5.5145 5.7269 5.7292 5.9908 5.9932 7.0920 7.0931 7.4863 7.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0896 0.0000 ( 9465 PWs) bands (ev): -27.6495 -27.6495 -27.6253 -27.6253 -27.6104 -27.6104 -27.6097 -27.6097 -18.7440 -18.7440 -14.8453 -14.8449 -14.8213 -14.8213 -14.8167 -14.8165 -11.3857 -11.3725 -11.3652 -11.3646 -11.3365 -11.3333 -11.2878 -11.2850 -11.1658 -11.1516 -11.1261 -11.1249 -11.0501 -11.0461 -11.0251 -11.0243 -10.9892 -10.9758 -10.9360 -10.9333 -10.8765 -10.8712 -10.8260 -10.8057 -4.9324 -4.9323 -2.9027 -2.9016 -2.8614 -2.8612 -2.8400 -2.8397 0.2779 0.2782 0.2852 0.2852 1.1876 1.1947 1.3241 1.3251 1.4189 1.4240 2.4533 2.4537 2.4840 2.4847 2.5227 2.5229 3.5005 3.5006 5.7333 5.7348 6.5216 6.5224 6.8130 6.8186 6.8259 6.8263 7.4202 7.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0896 0.2739 ( 9472 PWs) bands (ev): -27.6462 -27.6462 -27.6266 -27.6266 -27.6143 -27.6143 -27.6078 -27.6078 -18.7461 -18.7461 -14.8388 -14.8382 -14.8167 -14.8167 -14.8144 -14.8141 -11.3943 -11.3823 -11.3696 -11.3507 -11.3370 -11.3255 -11.2982 -11.2945 -11.1629 -11.1455 -11.1293 -11.1281 -11.0624 -11.0510 -11.0364 -11.0317 -10.9997 -10.9657 -10.9486 -10.9460 -10.8671 -10.8594 -10.8256 -10.7991 -4.9183 -4.9181 -2.8792 -2.8773 -2.8383 -2.8380 -2.8283 -2.8283 0.2606 0.2611 0.2952 0.2953 1.1506 1.1563 1.2101 1.2177 1.4142 1.4228 2.4681 2.4699 2.4876 2.4885 2.5019 2.5033 3.7794 3.7799 5.6075 5.6100 5.8845 5.8864 6.7814 6.7856 7.3333 7.3397 7.4716 7.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0896-0.5478 ( 9466 PWs) bands (ev): -27.6416 -27.6416 -27.6294 -27.6294 -27.6167 -27.6167 -27.6073 -27.6073 -18.7482 -18.7482 -14.8314 -14.8308 -14.8162 -14.8159 -14.8087 -14.8087 -11.3923 -11.3906 -11.3719 -11.3499 -11.3361 -11.3243 -11.3073 -11.3006 -11.1550 -11.1436 -11.1367 -11.1308 -11.0746 -11.0636 -11.0460 -11.0417 -10.9916 -10.9695 -10.9527 -10.9474 -10.8625 -10.8580 -10.8156 -10.8002 -4.9040 -4.9040 -2.8540 -2.8517 -2.8357 -2.8348 -2.7965 -2.7965 0.2426 0.2430 0.3053 0.3054 1.0144 1.0144 1.2254 1.2341 1.4021 1.4099 2.4597 2.4610 2.4794 2.4799 2.5169 2.5177 4.2147 4.2160 4.9379 4.9386 6.0633 6.0673 6.7352 6.7355 7.2338 7.2340 7.4167 7.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3571 0.2191 ( 9467 PWs) bands (ev): -27.6346 -27.6346 -27.6247 -27.6247 -27.6179 -27.6179 -27.6174 -27.6174 -18.7490 -18.7490 -14.8469 -14.8467 -14.8251 -14.8247 -14.8204 -14.8200 -11.3797 -11.3758 -11.3356 -11.3338 -11.3094 -11.3069 -11.2762 -11.2732 -11.1417 -11.1398 -11.1221 -11.1158 -11.1038 -11.0821 -11.0803 -11.0696 -10.9804 -10.9529 -10.9344 -10.9232 -10.8764 -10.8735 -10.8174 -10.8073 -4.8878 -4.8878 -2.8894 -2.8892 -2.8579 -2.8576 -2.8081 -2.8077 0.2801 0.2801 0.2975 0.2977 1.0501 1.0531 1.2557 1.2651 1.2881 1.2965 2.4338 2.4342 2.4473 2.4475 2.5049 2.5050 4.3468 4.3481 5.2163 5.2186 5.9266 5.9277 6.3582 6.3602 6.7705 6.7735 6.9339 6.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3571 0.4931 ( 9476 PWs) bands (ev): -27.6326 -27.6326 -27.6230 -27.6230 -27.6215 -27.6215 -27.6176 -27.6176 -18.7498 -18.7498 -14.8426 -14.8424 -14.8232 -14.8230 -14.8211 -14.8209 -11.3882 -11.3848 -11.3371 -11.3361 -11.3062 -11.3052 -11.2751 -11.2719 -11.1521 -11.1506 -11.1242 -11.1210 -11.0976 -11.0779 -11.0702 -11.0581 -10.9723 -10.9581 -10.9361 -10.9312 -10.8792 -10.8771 -10.8141 -10.8066 -4.8820 -4.8820 -2.8757 -2.8754 -2.8489 -2.8486 -2.8108 -2.8106 0.2845 0.2845 0.2911 0.2913 1.0736 1.0763 1.1954 1.1976 1.2819 1.2837 2.4370 2.4375 2.4543 2.4547 2.4949 2.4954 4.6359 4.6373 5.0542 5.0555 5.5921 5.5935 6.4166 6.4210 6.5825 6.5840 7.3838 7.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3571-0.3287 ( 9470 PWs) bands (ev): -27.6337 -27.6337 -27.6243 -27.6243 -27.6191 -27.6191 -27.6176 -27.6176 -18.7494 -18.7494 -14.8456 -14.8454 -14.8245 -14.8242 -14.8196 -14.8193 -11.3844 -11.3806 -11.3360 -11.3346 -11.3080 -11.3052 -11.2765 -11.2731 -11.1469 -11.1447 -11.1233 -11.1180 -11.1010 -11.0796 -11.0747 -11.0637 -10.9794 -10.9538 -10.9365 -10.9253 -10.8781 -10.8749 -10.8162 -10.8063 -4.8850 -4.8850 -2.8863 -2.8858 -2.8551 -2.8547 -2.8040 -2.8038 0.2822 0.2823 0.2939 0.2941 1.0506 1.0539 1.2384 1.2459 1.2832 1.2895 2.4345 2.4350 2.4497 2.4501 2.5013 2.5014 4.4658 4.4674 5.1310 5.1329 5.8113 5.8136 6.3444 6.3487 6.7032 6.7054 7.0882 7.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3571-0.0548 ( 9484 PWs) bands (ev): -27.6356 -27.6356 -27.6249 -27.6249 -27.6177 -27.6177 -27.6165 -27.6165 -18.7486 -18.7486 -14.8464 -14.8462 -14.8263 -14.8260 -14.8224 -14.8222 -11.3726 -11.3703 -11.3357 -11.3345 -11.3112 -11.3096 -11.2741 -11.2724 -11.1357 -11.1330 -11.1229 -11.1174 -11.1022 -11.0910 -11.0813 -11.0777 -10.9772 -10.9544 -10.9296 -10.9241 -10.8742 -10.8726 -10.8174 -10.8101 -4.8905 -4.8905 -2.8820 -2.8818 -2.8634 -2.8633 -2.8211 -2.8207 0.2779 0.2779 0.3021 0.3022 1.0638 1.0662 1.2671 1.2721 1.2898 1.2940 2.4330 2.4332 2.4487 2.4488 2.5060 2.5063 4.2461 4.2469 5.3368 5.3387 5.9137 5.9150 6.4513 6.4549 6.6647 6.6662 7.0913 7.0949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6252 0.3287 ( 9466 PWs) bands (ev): -27.6328 -27.6328 -27.6235 -27.6235 -27.6207 -27.6207 -27.6176 -27.6176 -18.7497 -18.7497 -14.8434 -14.8432 -14.8237 -14.8235 -14.8204 -14.8201 -11.3875 -11.3839 -11.3368 -11.3357 -11.3068 -11.3049 -11.2756 -11.2723 -11.1510 -11.1491 -11.1241 -11.1203 -11.0983 -11.0782 -11.0712 -11.0593 -10.9748 -10.9565 -10.9367 -10.9293 -10.8790 -10.8765 -10.8147 -10.8064 -4.8827 -4.8826 -2.8786 -2.8782 -2.8512 -2.8508 -2.8079 -2.8076 0.2840 0.2840 0.2916 0.2918 1.0651 1.0682 1.2084 1.2124 1.2819 1.2848 2.4361 2.4366 2.4532 2.4536 2.4966 2.4970 4.5914 4.5930 5.0712 5.0727 5.6486 5.6506 6.3897 6.3943 6.6169 6.6189 7.2965 7.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6252 0.6026 ( 9481 PWs) bands (ev): -27.6339 -27.6339 -27.6236 -27.6236 -27.6206 -27.6206 -27.6165 -27.6165 -18.7493 -18.7493 -14.8426 -14.8424 -14.8259 -14.8258 -14.8216 -14.8215 -11.3806 -11.3791 -11.3361 -11.3355 -11.3097 -11.3078 -11.2726 -11.2715 -11.1462 -11.1445 -11.1227 -11.1198 -11.0980 -11.0898 -11.0703 -11.0663 -10.9719 -10.9582 -10.9318 -10.9288 -10.8781 -10.8762 -10.8140 -10.8094 -4.8852 -4.8851 -2.8686 -2.8683 -2.8578 -2.8574 -2.8225 -2.8221 0.2830 0.2830 0.2969 0.2969 1.0801 1.0827 1.2049 1.2075 1.2850 1.2860 2.4337 2.4339 2.4579 2.4581 2.4968 2.4970 4.5098 4.5107 5.1588 5.1597 5.5659 5.5672 6.4431 6.4437 6.8410 6.8441 7.3911 7.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6252-0.2191 ( 9464 PWs) bands (ev): -27.6316 -27.6316 -27.6234 -27.6234 -27.6209 -27.6209 -27.6188 -27.6188 -18.7502 -18.7501 -14.8421 -14.8419 -14.8231 -14.8229 -14.8196 -14.8194 -11.3919 -11.3887 -11.3379 -11.3373 -11.3047 -11.3024 -11.2763 -11.2724 -11.1557 -11.1525 -11.1279 -11.1235 -11.0924 -11.0746 -11.0652 -11.0557 -10.9744 -10.9560 -10.9400 -10.9326 -10.8797 -10.8775 -10.8137 -10.8055 -4.8801 -4.8801 -2.8745 -2.8738 -2.8497 -2.8492 -2.8035 -2.8032 0.2850 0.2850 0.2874 0.2876 1.0645 1.0678 1.2129 1.2183 1.2619 1.2663 2.4387 2.4395 2.4530 2.4536 2.4931 2.4936 4.6913 4.6933 5.0062 5.0076 5.7242 5.7265 6.0910 6.0950 6.7376 6.7385 7.2377 7.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.6252 0.0548 ( 9480 PWs) bands (ev): -27.6300 -27.6300 -27.6228 -27.6228 -27.6219 -27.6219 -27.6199 -27.6199 -18.7506 -18.7506 -14.8385 -14.8383 -14.8226 -14.8225 -14.8208 -14.8207 -11.3951 -11.3933 -11.3395 -11.3394 -11.3030 -11.3015 -11.2744 -11.2719 -11.1600 -11.1575 -11.1309 -11.1281 -11.0842 -11.0744 -11.0578 -11.0530 -10.9688 -10.9578 -10.9420 -10.9394 -10.8803 -10.8791 -10.8112 -10.8063 -4.8772 -4.8772 -2.8591 -2.8583 -2.8477 -2.8472 -2.8111 -2.8107 0.2839 0.2841 0.2860 0.2860 1.0853 1.0878 1.2063 1.2107 1.2318 1.2353 2.4428 2.4433 2.4567 2.4571 2.4859 2.4863 4.8431 4.8448 4.9469 4.9479 5.7355 5.7377 5.8482 5.8513 6.8181 6.8192 7.2849 7.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8933 0.4383 ( 9456 PWs) bands (ev): -27.6407 -27.6407 -27.6275 -27.6275 -27.6155 -27.6155 -27.6112 -27.6112 -18.7481 -18.7481 -14.8372 -14.8369 -14.8219 -14.8217 -14.8135 -14.8135 -11.3871 -11.3846 -11.3558 -11.3482 -11.3257 -11.3212 -11.2899 -11.2879 -11.1590 -11.1511 -11.1320 -11.1288 -11.0747 -11.0600 -11.0526 -11.0420 -10.9842 -10.9763 -10.9445 -10.9302 -10.8696 -10.8640 -10.8169 -10.8074 -4.9006 -4.9005 -2.8665 -2.8658 -2.8429 -2.8429 -2.8156 -2.8155 0.2661 0.2663 0.2949 0.2949 1.0583 1.0584 1.2551 1.2647 1.3276 1.3366 2.4406 2.4411 2.4858 2.4866 2.5030 2.5039 4.2724 4.2731 5.0064 5.0066 5.9726 5.9729 6.5206 6.5247 7.0916 7.0920 7.3554 7.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8933 0.7122 ( 9457 PWs) bands (ev): -27.6399 -27.6399 -27.6275 -27.6275 -27.6166 -27.6166 -27.6109 -27.6109 -18.7485 -18.7485 -14.8365 -14.8361 -14.8203 -14.8201 -14.8135 -14.8134 -11.3914 -11.3873 -11.3554 -11.3468 -11.3244 -11.3197 -11.2918 -11.2894 -11.1605 -11.1505 -11.1324 -11.1285 -11.0781 -11.0640 -11.0476 -11.0386 -10.9864 -10.9751 -10.9489 -10.9316 -10.8695 -10.8630 -10.8175 -10.8047 -4.8981 -4.8981 -2.8658 -2.8649 -2.8340 -2.8339 -2.8152 -2.8152 0.2628 0.2631 0.2962 0.2962 1.0639 1.0639 1.2318 1.2421 1.3247 1.3344 2.4453 2.4461 2.4818 2.4827 2.5021 2.5031 4.2927 4.2937 5.0576 5.0578 5.9639 5.9643 6.3384 6.3426 7.0912 7.0918 7.5268 7.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8933-0.1096 ( 9484 PWs) bands (ev): -27.6328 -27.6328 -27.6275 -27.6275 -27.6245 -27.6245 -27.6101 -27.6101 -18.7509 -18.7509 -14.8277 -14.8274 -14.8139 -14.8139 -14.8129 -14.8128 -11.4078 -11.4036 -11.3524 -11.3511 -11.3147 -11.3124 -11.2990 -11.2984 -11.1632 -11.1590 -11.1339 -11.1330 -11.0752 -11.0706 -11.0411 -11.0364 -10.9819 -10.9741 -10.9602 -10.9543 -10.8661 -10.8645 -10.8086 -10.8005 -4.8822 -4.8821 -2.8310 -2.8298 -2.8135 -2.8133 -2.8067 -2.8061 0.2424 0.2426 0.3046 0.3047 1.0956 1.0973 1.1223 1.1248 1.2868 1.2905 2.4578 2.4587 2.4807 2.4809 2.4924 2.4925 4.4703 4.4716 5.4482 5.4484 5.6092 5.6114 5.9030 5.9033 6.9149 6.9155 7.4176 7.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.8933 0.1644 ( 9493 PWs) bands (ev): -27.6345 -27.6345 -27.6275 -27.6275 -27.6227 -27.6227 -27.6102 -27.6102 -18.7505 -18.7505 -14.8296 -14.8292 -14.8144 -14.8143 -14.8131 -14.8129 -11.4063 -11.4006 -11.3526 -11.3501 -11.3155 -11.3136 -11.2979 -11.2978 -11.1632 -11.1569 -11.1336 -11.1319 -11.0775 -11.0708 -11.0406 -11.0348 -10.9849 -10.9737 -10.9593 -10.9501 -10.8664 -10.8638 -10.8112 -10.7998 -4.8847 -4.8847 -2.8402 -2.8389 -2.8138 -2.8137 -2.8073 -2.8069 0.2455 0.2458 0.3033 0.3033 1.0920 1.0931 1.1362 1.1413 1.2935 1.2989 2.4593 2.4605 2.4776 2.4777 2.4935 2.4940 4.4336 4.4352 5.3739 5.3742 5.7113 5.7142 5.9152 5.9156 6.9717 6.9725 7.4327 7.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1791-0.0000 ( 9474 PWs) bands (ev): -27.6452 -27.6452 -27.6286 -27.6286 -27.6114 -27.6114 -27.6097 -27.6097 -18.7464 -18.7464 -14.8370 -14.8368 -14.8210 -14.8210 -14.8100 -14.8099 -11.3889 -11.3774 -11.3684 -11.3655 -11.3318 -11.3287 -11.2967 -11.2967 -11.1581 -11.1509 -11.1337 -11.1316 -11.0586 -11.0529 -11.0351 -11.0328 -10.9850 -10.9842 -10.9415 -10.9409 -10.8728 -10.8682 -10.8133 -10.8030 -4.9165 -4.9165 -2.8738 -2.8732 -2.8590 -2.8589 -2.8040 -2.8039 0.2578 0.2581 0.2978 0.2978 1.0196 1.0222 1.3358 1.3362 1.4083 1.4099 2.4424 2.4427 2.4950 2.4952 2.5180 2.5185 3.9957 3.9960 4.9366 4.9375 6.6783 6.6803 6.7863 6.7905 6.9308 6.9318 7.3947 7.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1791 0.2739 ( 9480 PWs) bands (ev): -27.6413 -27.6413 -27.6287 -27.6287 -27.6181 -27.6181 -27.6069 -27.6069 -18.7485 -18.7485 -14.8307 -14.8301 -14.8143 -14.8141 -14.8097 -14.8095 -11.3975 -11.3894 -11.3696 -11.3499 -11.3352 -11.3245 -11.3072 -11.3025 -11.1547 -11.1437 -11.1341 -11.1293 -11.0767 -11.0650 -11.0509 -11.0445 -10.9893 -10.9662 -10.9549 -10.9513 -10.8595 -10.8541 -10.8194 -10.7990 -4.9024 -4.9023 -2.8511 -2.8490 -2.8262 -2.8258 -2.8020 -2.8020 0.2408 0.2412 0.3059 0.3060 1.0474 1.0502 1.1791 1.1865 1.4013 1.4081 2.4665 2.4687 2.4807 2.4823 2.5089 2.5099 4.1453 4.1466 5.1735 5.1752 5.8525 5.8556 6.7256 6.7275 7.2244 7.2263 7.3711 7.3724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1791-0.5478 ( 9494 PWs) bands (ev): -27.6344 -27.6344 -27.6294 -27.6294 -27.6252 -27.6252 -27.6060 -27.6060 -18.7506 -18.7506 -14.8228 -14.8225 -14.8097 -14.8096 -14.8084 -14.8082 -11.3998 -11.3956 -11.3646 -11.3563 -11.3341 -11.3311 -11.3089 -11.3070 -11.1448 -11.1410 -11.1358 -11.1274 -11.0886 -11.0843 -11.0662 -11.0618 -10.9725 -10.9641 -10.9596 -10.9588 -10.8505 -10.8482 -10.8155 -10.8046 -4.8881 -4.8881 -2.8244 -2.8232 -2.8003 -2.8001 -2.7942 -2.7941 0.2231 0.2233 0.3141 0.3141 1.0460 1.0467 1.0804 1.0829 1.3883 1.3909 2.4535 2.4540 2.4961 2.4962 2.5098 2.5099 4.3389 4.3400 5.3522 5.3528 5.5319 5.5339 6.5356 6.5362 7.1117 7.1120 7.1501 7.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0890 0.1096 ( 9468 PWs) bands (ev): -27.6432 -27.6432 -27.6260 -27.6260 -27.6144 -27.6144 -27.6112 -27.6112 -18.7469 -18.7469 -14.8421 -14.8417 -14.8223 -14.8221 -14.8161 -14.8158 -11.3848 -11.3736 -11.3551 -11.3466 -11.3280 -11.3210 -11.2897 -11.2867 -11.1563 -11.1507 -11.1292 -11.1256 -11.0750 -11.0596 -11.0521 -11.0368 -10.9953 -10.9655 -10.9421 -10.9291 -10.8712 -10.8643 -10.8233 -10.8036 -4.9087 -4.9086 -2.8800 -2.8789 -2.8541 -2.8534 -2.8233 -2.8232 0.2760 0.2763 0.2886 0.2887 1.1175 1.1247 1.2644 1.2769 1.3293 1.3403 2.4441 2.4447 2.4813 2.4820 2.5058 2.5062 3.9453 3.9460 5.4724 5.4738 6.0245 6.0263 6.4481 6.4521 7.1152 7.1181 7.2875 7.2910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0890 0.3835 ( 9488 PWs) bands (ev): -27.6383 -27.6383 -27.6268 -27.6268 -27.6194 -27.6194 -27.6104 -27.6104 -18.7493 -18.7493 -14.8348 -14.8343 -14.8167 -14.8158 -14.8141 -14.8133 -11.4014 -11.3916 -11.3531 -11.3473 -11.3208 -11.3129 -11.2974 -11.2943 -11.1610 -11.1532 -11.1317 -11.1291 -11.0812 -11.0708 -11.0402 -11.0308 -10.9939 -10.9698 -10.9532 -10.9439 -10.8666 -10.8631 -10.8178 -10.7988 -4.8927 -4.8927 -2.8590 -2.8575 -2.8273 -2.8261 -2.8076 -2.8071 0.2555 0.2559 0.2986 0.2987 1.1060 1.1164 1.1585 1.1705 1.3103 1.3183 2.4599 2.4618 2.4773 2.4792 2.4914 2.4928 4.2539 4.2555 5.5114 5.5145 5.7269 5.7292 5.9908 5.9932 7.0920 7.0931 7.4864 7.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0890-0.4383 ( 9479 PWs) bands (ev): -27.6373 -27.6373 -27.6271 -27.6271 -27.6202 -27.6202 -27.6103 -27.6103 -18.7497 -18.7497 -14.8332 -14.8327 -14.8161 -14.8154 -14.8137 -14.8130 -11.4029 -11.3945 -11.3530 -11.3482 -11.3193 -11.3133 -11.2975 -11.2950 -11.1619 -11.1539 -11.1325 -11.1299 -11.0803 -11.0708 -11.0401 -11.0324 -10.9908 -10.9714 -10.9556 -10.9448 -10.8667 -10.8631 -10.8158 -10.7992 -4.8901 -4.8901 -2.8536 -2.8522 -2.8229 -2.8218 -2.8071 -2.8065 0.2523 0.2527 0.3002 0.3003 1.0953 1.1021 1.1564 1.1657 1.3058 1.3132 2.4597 2.4615 2.4765 2.4780 2.4928 2.4939 4.3228 4.3245 5.3981 5.4002 5.7776 5.7804 5.9643 5.9665 7.0598 7.0608 7.4770 7.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0890-0.1644 ( 9469 PWs) bands (ev): -27.6426 -27.6426 -27.6261 -27.6261 -27.6152 -27.6152 -27.6109 -27.6109 -18.7473 -18.7473 -14.8412 -14.8408 -14.8210 -14.8206 -14.8160 -14.8155 -11.3883 -11.3770 -11.3547 -11.3452 -11.3272 -11.3191 -11.2913 -11.2882 -11.1575 -11.1502 -11.1293 -11.1258 -11.0784 -11.0626 -11.0491 -11.0328 -10.9971 -10.9660 -10.9447 -10.9309 -10.8701 -10.8638 -10.8233 -10.8019 -4.9062 -4.9061 -2.8792 -2.8780 -2.8470 -2.8460 -2.8213 -2.8211 0.2727 0.2731 0.2902 0.2902 1.1194 1.1273 1.2393 1.2520 1.3299 1.3408 2.4485 2.4493 2.4789 2.4796 2.5034 2.5040 3.9864 3.9873 5.5039 5.5055 5.9927 5.9949 6.2802 6.2847 7.1427 7.1446 7.4189 7.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.8780 ev ! total energy = -377.38899157 Ry Harris-Foulkes estimate = -377.38899156 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -367.38683139 Ry hartree contribution = 205.45986162 Ry xc contribution = -79.98411193 Ry ewald contribution = -135.47790987 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file K4CO4.save init_run : 18.80s CPU 28.27s WALL ( 1 calls) electrons : 665.66s CPU 677.14s WALL ( 1 calls) Called by init_run: wfcinit : 14.21s CPU 14.67s WALL ( 1 calls) potinit : 0.53s CPU 1.74s WALL ( 1 calls) Called by electrons: c_bands : 583.05s CPU 591.00s WALL ( 15 calls) sum_band : 73.67s CPU 74.92s WALL ( 15 calls) v_of_rho : 0.45s CPU 1.06s WALL ( 16 calls) v_h : 0.04s CPU 0.04s WALL ( 16 calls) v_xc : 0.41s CPU 0.89s WALL ( 16 calls) newd : 8.17s CPU 8.35s WALL ( 16 calls) mix_rho : 0.50s CPU 1.66s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.91s CPU 1.26s WALL ( 1519 calls) cegterg : 564.80s CPU 572.56s WALL ( 735 calls) Called by sum_band: sum_band:bec : 5.30s CPU 5.39s WALL ( 735 calls) addusdens : 3.12s CPU 3.20s WALL ( 15 calls) Called by *egterg: h_psi : 321.37s CPU 324.30s WALL ( 3882 calls) s_psi : 28.66s CPU 28.75s WALL ( 3882 calls) g_psi : 0.60s CPU 0.55s WALL ( 3098 calls) cdiaghg : 138.70s CPU 138.00s WALL ( 3833 calls) cegterg:over : 40.09s CPU 39.33s WALL ( 3098 calls) cegterg:upda : 12.64s CPU 13.51s WALL ( 3098 calls) cegterg:last : 5.35s CPU 5.59s WALL ( 735 calls) Called by h_psi: h_psi:vloc : 260.89s CPU 263.14s WALL ( 3882 calls) h_psi:vnl : 59.91s CPU 60.37s WALL ( 3882 calls) add_vuspsi : 23.31s CPU 24.39s WALL ( 3882 calls) General routines calbec : 48.86s CPU 48.27s WALL ( 4617 calls) fft : 1.21s CPU 2.00s WALL ( 480 calls) ffts : 0.09s CPU 0.09s WALL ( 124 calls) fftw : 286.09s CPU 287.55s WALL ( 736536 calls) interpolate : 0.46s CPU 0.50s WALL ( 124 calls) Parallel routines fft_scatter : 152.11s CPU 153.45s WALL ( 737140 calls) PWSCF : 11m40.55s CPU 12m37.93s WALL This run was terminated on: 6: 8:32 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=