Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:36 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 58 37 10 2558 1273 196 Max 59 38 11 2565 1299 201 Sum 2093 1335 387 92165 46279 7159 bravais-lattice index = 14 lattice parameter (alat) = 9.3899 a.u. unit-cell volume = 967.2972 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.389881 celldm(2)= 1.000000 celldm(3)= 1.237696 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.329984 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.329984 0.943987 0.000000 ) a(3) = ( 0.000000 0.000000 1.237696 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.349564 -0.000000 ) b(2) = ( 0.000000 1.059337 -0.000000 ) b(3) = ( 0.000000 0.000000 0.807953 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6188478 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 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 0.2019883), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4039765), wk = 0.0100000 k( 4) = ( 0.0000000 0.2118674 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2118674 0.2019883), wk = 0.0400000 k( 6) = ( 0.0000000 0.2118674 -0.4039765), wk = 0.0200000 k( 7) = ( 0.0000000 0.4237348 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4237348 0.2019883), wk = 0.0400000 k( 9) = ( 0.0000000 0.4237348 -0.4039765), wk = 0.0200000 k( 10) = ( 0.2000000 0.0699128 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0699128 0.2019883), wk = 0.0400000 k( 12) = ( 0.2000000 0.0699128 -0.4039765), wk = 0.0200000 k( 13) = ( 0.2000000 0.2817803 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2817803 0.2019883), wk = 0.0400000 k( 15) = ( 0.2000000 0.2817803 -0.4039765), wk = 0.0200000 k( 16) = ( 0.2000000 0.4936477 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4936477 0.2019883), wk = 0.0400000 k( 18) = ( 0.2000000 0.4936477 -0.4039765), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3538220 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3538220 0.2019883), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3538220 -0.4039765), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1419546 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1419546 0.2019883), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1419546 -0.4039765), wk = 0.0200000 k( 25) = ( 0.4000000 0.1398257 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.1398257 0.2019883), wk = 0.0400000 k( 27) = ( 0.4000000 0.1398257 -0.4039765), wk = 0.0200000 k( 28) = ( 0.4000000 0.3516931 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.3516931 0.2019883), wk = 0.0400000 k( 30) = ( 0.4000000 0.3516931 -0.4039765), wk = 0.0200000 k( 31) = ( 0.4000000 0.5635605 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.5635605 0.2019883), wk = 0.0400000 k( 33) = ( 0.4000000 0.5635605 -0.4039765), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2839092 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2839092 0.2019883), wk = 0.0400000 k( 36) = ( 0.4000000 -0.2839092 -0.4039765), wk = 0.0200000 k( 37) = ( 0.4000000 -0.0720418 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.0720418 0.2019883), wk = 0.0400000 k( 39) = ( 0.4000000 -0.0720418 -0.4039765), 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 = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 92165 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 46279 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 332, 68) NL pseudopotentials 0.41 Mb ( 166, 160) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2562) G-vector shells 0.01 Mb ( 1282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 332, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.33 Mb ( 160, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99965, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 16.5 secs total energy = -324.99405846 Ry Harris-Foulkes estimate = -325.55456375 Ry estimated scf accuracy < 0.98893377 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.5 total cpu time spent up to now is 27.2 secs total energy = -325.11634611 Ry Harris-Foulkes estimate = -325.41619342 Ry estimated scf accuracy < 0.54394873 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 2.5 total cpu time spent up to now is 36.7 secs total energy = -325.25736807 Ry Harris-Foulkes estimate = -325.27013256 Ry estimated scf accuracy < 0.02924987 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 4.7 total cpu time spent up to now is 47.3 secs total energy = -325.26258531 Ry Harris-Foulkes estimate = -325.26341727 Ry estimated scf accuracy < 0.00155273 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 4.5 total cpu time spent up to now is 58.5 secs total energy = -325.26304631 Ry Harris-Foulkes estimate = -325.26314843 Ry estimated scf accuracy < 0.00024864 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.7 secs total energy = -325.26310201 Ry Harris-Foulkes estimate = -325.26310373 Ry estimated scf accuracy < 0.00000650 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.5 total cpu time spent up to now is 78.1 secs total energy = -325.26310375 Ry Harris-Foulkes estimate = -325.26310367 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 2.2 total cpu time spent up to now is 88.0 secs total energy = -325.26310379 Ry Harris-Foulkes estimate = -325.26310381 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 2.2 total cpu time spent up to now is 97.6 secs total energy = -325.26310381 Ry Harris-Foulkes estimate = -325.26310381 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 106.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5783 PWs) bands (ev): -24.7806 -24.7806 -24.7016 -24.7016 -22.7414 -22.7414 -22.6413 -22.6413 -22.5300 -22.5300 -22.4767 -22.4767 -10.7160 -10.7160 -10.2772 -10.2772 -6.9107 -6.9107 -6.7872 -6.7872 -6.7733 -6.7733 -6.1791 -6.1791 -6.1447 -6.1447 -6.0070 -6.0070 -4.4472 -4.4472 -4.2757 -4.2757 -4.2017 -4.2017 -3.9160 -3.9160 -3.8522 -3.8522 -3.5455 -3.5455 -3.1752 -3.1752 -2.7857 -2.7857 -2.6591 -2.6591 -2.4531 -2.4531 -2.0405 -2.0405 -1.9409 -1.9409 -1.5860 -1.5860 -1.4747 -1.4747 6.4730 6.4730 6.4775 6.4775 8.3294 8.3294 8.5306 8.5306 9.0246 9.0246 9.0924 9.0924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2020 ( 5806 PWs) bands (ev): -24.7677 -24.7677 -24.7118 -24.7118 -22.7381 -22.7381 -22.6733 -22.6733 -22.5074 -22.5074 -22.4759 -22.4759 -10.6276 -10.6276 -10.3117 -10.3117 -6.9005 -6.9005 -6.8062 -6.8062 -6.7096 -6.7096 -6.2822 -6.2822 -6.2221 -6.2221 -6.0995 -6.0995 -4.4772 -4.4772 -4.3655 -4.3655 -4.1661 -4.1661 -3.9601 -3.9601 -3.6601 -3.6601 -3.4381 -3.4381 -3.1945 -3.1945 -2.9181 -2.9181 -2.4961 -2.4961 -2.3784 -2.3784 -2.0871 -2.0871 -1.9968 -1.9968 -1.5292 -1.5292 -1.4616 -1.4616 6.4492 6.4492 6.4742 6.4742 8.0343 8.0343 8.1932 8.1932 9.1579 9.1579 9.9349 9.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4040 ( 5794 PWs) bands (ev): -24.7384 -24.7384 -24.7384 -24.7384 -22.7173 -22.7173 -22.7173 -22.7173 -22.4826 -22.4826 -22.4826 -22.4826 -10.4424 -10.4424 -10.4424 -10.4424 -6.8682 -6.8682 -6.8682 -6.8682 -6.5084 -6.5084 -6.5084 -6.5084 -6.2371 -6.2371 -6.2371 -6.2371 -4.4725 -4.4725 -4.4725 -4.4725 -4.0665 -4.0665 -4.0665 -4.0665 -3.3510 -3.3510 -3.3510 -3.3510 -3.1888 -3.1888 -3.1888 -3.1888 -2.2650 -2.2650 -2.2650 -2.2650 -2.1503 -2.1503 -2.1503 -2.1503 -1.4632 -1.4632 -1.4632 -1.4632 6.4397 6.4397 6.4397 6.4397 7.9502 7.9502 7.9502 7.9502 9.5090 9.5090 9.5090 9.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119-0.0000 ( 5775 PWs) bands (ev): -24.7713 -24.7713 -24.7073 -24.7073 -22.7299 -22.7299 -22.6454 -22.6453 -22.5355 -22.5354 -22.4833 -22.4833 -10.7070 -10.7069 -10.3279 -10.3278 -6.8990 -6.8974 -6.8099 -6.8085 -6.6928 -6.6919 -6.3015 -6.2941 -6.1123 -6.1047 -6.0115 -6.0091 -4.4501 -4.4492 -4.3189 -4.3137 -4.1643 -4.1568 -3.9020 -3.8997 -3.8028 -3.8018 -3.4659 -3.4652 -3.1931 -3.1912 -2.8513 -2.8509 -2.5634 -2.5541 -2.4243 -2.4115 -2.0550 -2.0493 -1.9834 -1.9804 -1.6106 -1.6089 -1.4668 -1.4657 6.2455 6.2486 6.6659 6.6694 8.3772 8.3786 8.7593 8.7604 9.0590 9.0596 9.3316 9.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119 0.2020 ( 5780 PWs) bands (ev): -24.7604 -24.7604 -24.7151 -24.7151 -22.7292 -22.7291 -22.6749 -22.6748 -22.5133 -22.5133 -22.4821 -22.4821 -10.6257 -10.6257 -10.3528 -10.3527 -6.8832 -6.8814 -6.8137 -6.8118 -6.6655 -6.6650 -6.3835 -6.3787 -6.1905 -6.1858 -6.1018 -6.0998 -4.4757 -4.4747 -4.3734 -4.3708 -4.1076 -4.1047 -3.9200 -3.9187 -3.6561 -3.6512 -3.4169 -3.4129 -3.2120 -3.2110 -2.9875 -2.9870 -2.4215 -2.4113 -2.3531 -2.3423 -2.0899 -2.0882 -2.0078 -2.0071 -1.5502 -1.5492 -1.4555 -1.4544 6.2950 6.2974 6.5953 6.5982 8.2531 8.2560 8.3604 8.3633 9.0935 9.0939 9.7758 9.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119-0.4040 ( 5790 PWs) bands (ev): -24.7363 -24.7363 -24.7363 -24.7363 -22.7138 -22.7138 -22.7138 -22.7138 -22.4886 -22.4886 -22.4886 -22.4886 -10.4607 -10.4607 -10.4606 -10.4606 -6.8545 -6.8545 -6.8497 -6.8497 -6.5416 -6.5416 -6.5351 -6.5351 -6.2274 -6.2274 -6.2263 -6.2263 -4.4656 -4.4656 -4.4626 -4.4626 -3.9978 -3.9978 -3.9972 -3.9972 -3.3772 -3.3772 -3.3682 -3.3682 -3.2390 -3.2390 -3.2306 -3.2306 -2.2555 -2.2555 -2.2497 -2.2497 -2.1105 -2.1105 -2.1045 -2.1045 -1.4693 -1.4693 -1.4680 -1.4680 6.4285 6.4285 6.4322 6.4322 8.1635 8.1635 8.1655 8.1655 9.3621 9.3621 9.3629 9.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237-0.0000 ( 5780 PWs) bands (ev): -24.7486 -24.7486 -24.7241 -24.7241 -22.7033 -22.7032 -22.6600 -22.6599 -22.5433 -22.5432 -22.4949 -22.4948 -10.6809 -10.6808 -10.4197 -10.4196 -6.8680 -6.8657 -6.7253 -6.7238 -6.6637 -6.6622 -6.4862 -6.4828 -6.0767 -6.0720 -6.0296 -6.0261 -4.4506 -4.4504 -4.3724 -4.3715 -4.0592 -4.0546 -3.9254 -3.9223 -3.7150 -3.7144 -3.2761 -3.2685 -3.2234 -3.2158 -3.0275 -3.0270 -2.4064 -2.3939 -2.3187 -2.3008 -2.1132 -2.1036 -2.0670 -2.0622 -1.6390 -1.6378 -1.4552 -1.4545 6.0695 6.0705 6.7658 6.7670 8.4256 8.4263 9.2708 9.2761 9.4056 9.4093 9.8240 9.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237 0.2020 ( 5772 PWs) bands (ev): -24.7433 -24.7433 -24.7260 -24.7260 -22.7090 -22.7089 -22.6823 -22.6823 -22.5229 -22.5229 -22.4929 -22.4929 -10.6145 -10.6144 -10.4263 -10.4263 -6.8462 -6.8434 -6.7409 -6.7398 -6.6630 -6.6623 -6.5410 -6.5372 -6.1544 -6.1513 -6.1092 -6.1070 -4.4631 -4.4617 -4.3977 -4.3959 -3.9785 -3.9757 -3.8961 -3.8944 -3.6281 -3.6257 -3.3329 -3.3260 -3.2456 -3.2336 -3.1372 -3.1336 -2.3375 -2.3350 -2.2256 -2.2231 -2.1012 -2.0841 -2.0682 -2.0548 -1.5790 -1.5766 -1.4481 -1.4470 6.1626 6.1637 6.6600 6.6614 8.5323 8.5329 8.8951 8.8958 9.1522 9.1540 9.5864 9.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4237-0.4040 ( 5778 PWs) bands (ev): -24.7329 -24.7329 -24.7329 -24.7329 -22.7076 -22.7076 -22.7076 -22.7076 -22.4989 -22.4989 -22.4989 -22.4989 -10.4899 -10.4899 -10.4898 -10.4898 -6.7955 -6.7955 -6.7902 -6.7902 -6.6325 -6.6325 -6.6263 -6.6263 -6.2017 -6.2017 -6.2004 -6.2004 -4.4478 -4.4478 -4.4448 -4.4448 -3.8923 -3.8923 -3.8912 -3.8912 -3.4090 -3.4090 -3.4000 -3.4000 -3.3049 -3.3049 -3.2962 -3.2962 -2.2358 -2.2358 -2.2290 -2.2290 -2.0492 -2.0492 -2.0425 -2.0425 -1.4807 -1.4807 -1.4782 -1.4782 6.4026 6.4026 6.4048 6.4048 8.6760 8.6760 8.6784 8.6784 9.1156 9.1156 9.1186 9.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699-0.0000 ( 5775 PWs) bands (ev): -24.7713 -24.7713 -24.7073 -24.7073 -22.7299 -22.7299 -22.6454 -22.6453 -22.5355 -22.5354 -22.4833 -22.4833 -10.7070 -10.7069 -10.3279 -10.3278 -6.8990 -6.8974 -6.8099 -6.8085 -6.6928 -6.6919 -6.3015 -6.2941 -6.1123 -6.1047 -6.0115 -6.0091 -4.4501 -4.4492 -4.3189 -4.3137 -4.1643 -4.1568 -3.9020 -3.8997 -3.8028 -3.8018 -3.4659 -3.4652 -3.1931 -3.1912 -2.8513 -2.8509 -2.5634 -2.5541 -2.4243 -2.4115 -2.0550 -2.0493 -1.9834 -1.9804 -1.6106 -1.6089 -1.4668 -1.4657 6.2455 6.2486 6.6659 6.6694 8.3772 8.3786 8.7593 8.7604 9.0590 9.0596 9.3316 9.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699 0.2020 ( 5780 PWs) bands (ev): -24.7604 -24.7604 -24.7151 -24.7151 -22.7292 -22.7291 -22.6749 -22.6748 -22.5133 -22.5133 -22.4821 -22.4821 -10.6257 -10.6257 -10.3528 -10.3527 -6.8832 -6.8814 -6.8137 -6.8118 -6.6655 -6.6650 -6.3835 -6.3787 -6.1905 -6.1858 -6.1018 -6.0998 -4.4757 -4.4747 -4.3734 -4.3708 -4.1076 -4.1047 -3.9200 -3.9187 -3.6561 -3.6512 -3.4169 -3.4129 -3.2120 -3.2110 -2.9875 -2.9870 -2.4215 -2.4113 -2.3531 -2.3423 -2.0899 -2.0882 -2.0078 -2.0071 -1.5502 -1.5492 -1.4555 -1.4544 6.2950 6.2974 6.5953 6.5982 8.2531 8.2560 8.3604 8.3633 9.0935 9.0939 9.7758 9.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0699-0.4040 ( 5790 PWs) bands (ev): -24.7363 -24.7363 -24.7363 -24.7363 -22.7138 -22.7138 -22.7138 -22.7138 -22.4886 -22.4886 -22.4886 -22.4886 -10.4607 -10.4607 -10.4606 -10.4606 -6.8545 -6.8545 -6.8497 -6.8497 -6.5416 -6.5416 -6.5351 -6.5351 -6.2274 -6.2274 -6.2263 -6.2263 -4.4656 -4.4656 -4.4626 -4.4626 -3.9978 -3.9978 -3.9972 -3.9972 -3.3772 -3.3772 -3.3682 -3.3682 -3.2390 -3.2390 -3.2306 -3.2306 -2.2555 -2.2555 -2.2497 -2.2497 -2.1105 -2.1105 -2.1045 -2.1045 -1.4693 -1.4693 -1.4680 -1.4680 6.4285 6.4285 6.4322 6.4322 8.1635 8.1635 8.1655 8.1655 9.3621 9.3621 9.3629 9.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2818-0.0000 ( 5788 PWs) bands (ev): -24.7565 -24.7565 -24.7182 -24.7182 -22.7111 -22.7111 -22.6535 -22.6534 -22.5420 -22.5420 -22.4926 -22.4926 -10.6650 -10.6649 -10.4121 -10.4119 -6.8706 -6.8689 -6.8248 -6.8223 -6.5235 -6.5216 -6.5175 -6.5109 -6.0736 -6.0689 -6.0265 -6.0211 -4.4958 -4.4951 -4.3327 -4.3243 -4.1680 -4.1569 -3.8905 -3.8879 -3.7056 -3.7037 -3.2394 -3.2392 -3.2039 -3.1992 -3.0580 -3.0546 -2.4278 -2.4270 -2.3745 -2.3729 -2.0793 -2.0740 -2.0448 -2.0447 -1.6479 -1.6448 -1.4703 -1.4680 6.3286 6.3301 6.6215 6.6215 8.4777 8.4782 9.1184 9.1191 9.3208 9.3212 9.9099 9.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2818 0.2020 ( 5779 PWs) bands (ev): -24.7492 -24.7492 -24.7221 -24.7221 -22.7146 -22.7146 -22.6785 -22.6785 -22.5210 -22.5210 -22.4908 -22.4908 -10.5993 -10.5992 -10.4169 -10.4168 -6.8777 -6.8762 -6.8473 -6.8453 -6.5204 -6.5192 -6.5141 -6.5082 -6.1696 -6.1660 -6.1101 -6.1055 -4.5055 -4.5049 -4.3585 -4.3544 -4.0813 -4.0764 -3.8947 -3.8926 -3.6021 -3.5985 -3.3031 -3.2984 -3.2283 -3.2259 -3.1599 -3.1590 -2.3561 -2.3548 -2.2623 -2.2622 -2.0864 -2.0822 -2.0472 -2.0455 -1.5789 -1.5777 -1.4588 -1.4567 6.3908 6.3924 6.5987 6.5991 8.5213 8.5222 8.6522 8.6534 9.0878 9.0886 9.7067 9.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2818-0.4040 ( 5786 PWs) bands (ev): -24.7340 -24.7340 -24.7340 -24.7340 -22.7085 -22.7085 -22.7085 -22.7085 -22.4968 -22.4968 -22.4968 -22.4968 -10.4771 -10.4771 -10.4769 -10.4769 -6.8859 -6.8859 -6.8788 -6.8788 -6.5124 -6.5124 -6.5029 -6.5029 -6.2229 -6.2229 -6.2214 -6.2214 -4.4617 -4.4617 -4.4577 -4.4577 -3.9395 -3.9395 -3.9384 -3.9384 -3.3836 -3.3836 -3.3636 -3.3636 -3.3165 -3.3165 -3.2983 -3.2983 -2.2391 -2.2391 -2.2329 -2.2329 -2.0629 -2.0629 -2.0557 -2.0557 -1.4808 -1.4808 -1.4780 -1.4780 6.5151 6.5151 6.5200 6.5200 8.4222 8.4222 8.4252 8.4252 9.2254 9.2254 9.2279 9.2279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4936-0.0000 ( 5766 PWs) bands (ev): -24.7357 -24.7357 -24.7337 -24.7337 -22.6883 -22.6883 -22.6691 -22.6691 -22.5449 -22.5448 -22.5025 -22.5024 -10.6467 -10.6466 -10.4971 -10.4970 -6.8905 -6.8892 -6.7709 -6.7699 -6.6266 -6.6246 -6.4449 -6.4388 -6.0545 -6.0484 -6.0300 -6.0267 -4.5063 -4.5040 -4.3334 -4.3284 -4.0835 -4.0751 -3.8791 -3.8784 -3.6660 -3.6642 -3.3075 -3.3037 -3.2421 -3.2392 -2.9906 -2.9904 -2.4023 -2.3972 -2.2197 -2.2092 -2.1658 -2.1647 -2.0592 -2.0533 -1.6460 -1.6441 -1.4370 -1.4352 6.0073 6.0080 6.6655 6.6660 8.3445 8.3458 9.4239 9.4291 9.5722 9.5752 9.8638 9.8650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4936 0.2020 ( 5780 PWs) bands (ev): -24.7337 -24.7337 -24.7322 -24.7322 -22.6976 -22.6976 -22.6868 -22.6868 -22.5267 -22.5267 -22.4996 -22.4996 -10.5949 -10.5948 -10.4871 -10.4870 -6.8766 -6.8745 -6.7749 -6.7722 -6.6300 -6.6265 -6.4827 -6.4776 -6.1552 -6.1537 -6.1206 -6.1161 -4.5109 -4.5097 -4.3687 -4.3663 -3.9697 -3.9660 -3.8557 -3.8544 -3.5976 -3.5966 -3.3610 -3.3583 -3.2234 -3.2184 -3.1095 -3.1073 -2.3362 -2.3328 -2.1764 -2.1670 -2.1454 -2.1281 -2.0448 -2.0384 -1.5840 -1.5824 -1.4344 -1.4329 6.0808 6.0817 6.5541 6.5547 8.4960 8.4982 9.2065 9.2077 9.4732 9.4766 9.5883 9.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4936-0.4040 ( 5772 PWs) bands (ev): -24.7312 -24.7312 -24.7312 -24.7312 -22.7039 -22.7039 -22.7039 -22.7039 -22.5043 -22.5043 -22.5043 -22.5043 -10.5093 -10.5093 -10.5092 -10.5092 -6.8352 -6.8352 -6.8277 -6.8277 -6.5688 -6.5688 -6.5602 -6.5602 -6.2256 -6.2256 -6.2243 -6.2243 -4.4667 -4.4667 -4.4644 -4.4644 -3.8463 -3.8463 -3.8443 -3.8443 -3.3894 -3.3894 -3.3828 -3.3828 -3.2989 -3.2989 -3.2938 -3.2938 -2.2344 -2.2344 -2.2274 -2.2274 -2.0405 -2.0405 -2.0330 -2.0330 -1.4790 -1.4790 -1.4749 -1.4749 6.2949 6.2949 6.2972 6.2972 8.9156 8.9156 8.9236 8.9236 9.1877 9.1877 9.1962 9.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3538 0.0000 ( 5781 PWs) bands (ev): -24.7558 -24.7558 -24.7143 -24.7143 -22.7088 -22.7088 -22.6547 -22.6545 -22.5418 -22.5415 -22.4981 -22.4979 -10.7067 -10.7066 -10.4372 -10.4371 -6.9613 -6.9603 -6.7765 -6.7757 -6.6213 -6.6192 -6.3310 -6.3238 -6.1045 -6.0960 -6.0035 -6.0007 -4.4608 -4.4587 -4.3448 -4.3402 -3.9813 -3.9758 -3.9339 -3.9323 -3.7246 -3.7234 -3.5027 -3.5016 -3.2634 -3.2614 -2.8074 -2.8073 -2.4595 -2.4461 -2.3278 -2.3111 -2.0824 -2.0732 -2.0219 -2.0110 -1.6121 -1.6120 -1.4116 -1.4111 5.8269 5.8276 6.6672 6.6678 8.0968 8.0979 9.1695 9.1709 9.1847 9.1892 9.6426 9.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3538 0.2020 ( 5769 PWs) bands (ev): -24.7481 -24.7481 -24.7186 -24.7186 -22.7128 -22.7127 -22.6778 -22.6777 -22.5229 -22.5227 -22.4955 -22.4953 -10.6398 -10.6397 -10.4459 -10.4458 -6.8876 -6.8867 -6.7564 -6.7555 -6.6508 -6.6490 -6.4454 -6.4415 -6.1853 -6.1809 -6.1110 -6.1093 -4.4933 -4.4916 -4.3856 -4.3834 -3.9031 -3.9026 -3.8559 -3.8532 -3.6724 -3.6702 -3.4385 -3.4353 -3.2484 -3.2432 -2.9402 -2.9393 -2.3676 -2.3600 -2.2794 -2.2787 -2.1153 -2.0997 -2.0063 -1.9985 -1.5597 -1.5581 -1.4151 -1.4146 5.8954 5.8959 6.4759 6.4764 8.2668 8.2680 8.9056 8.9080 9.2405 9.2427 9.6551 9.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3538-0.4040 ( 5764 PWs) bands (ev): -24.7317 -24.7317 -24.7317 -24.7317 -22.7069 -22.7069 -22.7069 -22.7069 -22.5003 -22.5003 -22.5003 -22.5003 -10.5131 -10.5131 -10.5130 -10.5130 -6.7379 -6.7379 -6.7327 -6.7327 -6.6597 -6.6597 -6.6545 -6.6545 -6.2389 -6.2389 -6.2379 -6.2379 -4.4736 -4.4736 -4.4716 -4.4716 -3.8405 -3.8405 -3.8393 -3.8393 -3.4120 -3.4120 -3.4084 -3.4084 -3.2125 -3.2125 -3.2078 -3.2078 -2.2554 -2.2554 -2.2487 -2.2487 -2.0657 -2.0657 -2.0593 -2.0593 -1.4644 -1.4644 -1.4618 -1.4618 6.1247 6.1247 6.1255 6.1255 8.6561 8.6561 8.6580 8.6580 9.2547 9.2547 9.2558 9.2558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1420-0.0000 ( 5761 PWs) bands (ev): -24.7705 -24.7705 -24.7053 -24.7053 -22.7289 -22.7289 -22.6457 -22.6455 -22.5356 -22.5353 -22.4864 -22.4862 -10.7305 -10.7304 -10.3465 -10.3465 -6.9182 -6.9181 -6.8307 -6.8306 -6.6963 -6.6947 -6.2096 -6.2093 -6.1385 -6.1348 -5.9973 -5.9952 -4.4131 -4.4094 -4.3463 -4.3449 -4.0599 -4.0599 -3.9053 -3.9009 -3.8252 -3.8251 -3.5751 -3.5748 -3.2280 -3.2252 -2.7555 -2.7554 -2.5829 -2.5732 -2.3770 -2.3617 -2.0636 -2.0614 -1.9656 -1.9642 -1.5934 -1.5933 -1.4295 -1.4295 5.9437 5.9456 6.6561 6.6579 8.2043 8.2044 8.7546 8.7564 9.0931 9.0932 9.3518 9.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1420 0.2020 ( 5799 PWs) bands (ev): -24.7595 -24.7595 -24.7133 -24.7133 -22.7283 -22.7282 -22.6744 -22.6743 -22.5145 -22.5144 -22.4848 -22.4847 -10.6492 -10.6492 -10.3730 -10.3730 -6.8323 -6.8316 -6.8147 -6.8142 -6.7257 -6.7244 -6.3357 -6.3355 -6.2235 -6.2209 -6.0995 -6.0983 -4.4571 -4.4543 -4.4055 -4.4046 -4.0226 -4.0226 -3.8581 -3.8580 -3.7031 -3.7000 -3.4536 -3.4533 -3.2372 -3.2353 -2.8875 -2.8875 -2.4554 -2.4466 -2.3267 -2.3191 -2.0952 -2.0903 -2.0001 -1.9978 -1.5410 -1.5409 -1.4270 -1.4270 5.9921 5.9932 6.4772 6.4785 8.2714 8.2716 8.4881 8.4885 9.2192 9.2192 9.7678 9.7687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1420-0.4040 ( 5798 PWs) bands (ev): -24.7349 -24.7349 -24.7349 -24.7349 -22.7129 -22.7129 -22.7129 -22.7129 -22.4907 -22.4907 -22.4907 -22.4907 -10.4833 -10.4833 -10.4833 -10.4833 -6.7795 -6.7795 -6.7789 -6.7789 -6.6019 -6.6019 -6.6019 -6.6019 -6.2487 -6.2487 -6.2482 -6.2482 -4.4695 -4.4695 -4.4681 -4.4681 -3.9379 -3.9379 -3.9379 -3.9379 -3.3948 -3.3948 -3.3929 -3.3929 -3.1746 -3.1746 -3.1745 -3.1745 -2.2737 -2.2737 -2.2679 -2.2679 -2.1079 -2.1079 -2.1016 -2.1016 -1.4584 -1.4584 -1.4584 -1.4584 6.1702 6.1702 6.1704 6.1704 8.3620 8.3620 8.3627 8.3627 9.5525 9.5525 9.5526 10.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1398-0.0000 ( 5780 PWs) bands (ev): -24.7486 -24.7486 -24.7241 -24.7241 -22.7033 -22.7032 -22.6600 -22.6599 -22.5433 -22.5432 -22.4949 -22.4948 -10.6809 -10.6808 -10.4197 -10.4196 -6.8680 -6.8657 -6.7253 -6.7238 -6.6637 -6.6622 -6.4862 -6.4828 -6.0767 -6.0720 -6.0296 -6.0261 -4.4506 -4.4504 -4.3724 -4.3715 -4.0592 -4.0546 -3.9254 -3.9223 -3.7150 -3.7144 -3.2761 -3.2685 -3.2234 -3.2158 -3.0275 -3.0270 -2.4064 -2.3939 -2.3187 -2.3008 -2.1132 -2.1036 -2.0670 -2.0622 -1.6390 -1.6378 -1.4552 -1.4545 6.0695 6.0705 6.7658 6.7670 8.4256 8.4263 9.2708 9.2761 9.4056 9.4093 9.8240 9.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1398 0.2020 ( 5772 PWs) bands (ev): -24.7433 -24.7433 -24.7260 -24.7260 -22.7090 -22.7089 -22.6823 -22.6823 -22.5229 -22.5229 -22.4929 -22.4929 -10.6145 -10.6144 -10.4263 -10.4263 -6.8462 -6.8434 -6.7409 -6.7398 -6.6630 -6.6623 -6.5410 -6.5372 -6.1544 -6.1513 -6.1092 -6.1070 -4.4631 -4.4617 -4.3977 -4.3959 -3.9785 -3.9757 -3.8961 -3.8944 -3.6281 -3.6257 -3.3329 -3.3260 -3.2456 -3.2336 -3.1372 -3.1336 -2.3375 -2.3350 -2.2256 -2.2231 -2.1012 -2.0841 -2.0682 -2.0548 -1.5790 -1.5766 -1.4481 -1.4470 6.1626 6.1637 6.6600 6.6614 8.5323 8.5329 8.8951 8.8957 9.1522 9.1540 9.5864 9.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1398-0.4040 ( 5778 PWs) bands (ev): -24.7329 -24.7329 -24.7329 -24.7329 -22.7076 -22.7076 -22.7076 -22.7076 -22.4989 -22.4989 -22.4989 -22.4989 -10.4899 -10.4899 -10.4898 -10.4898 -6.7955 -6.7955 -6.7902 -6.7902 -6.6325 -6.6325 -6.6263 -6.6263 -6.2017 -6.2017 -6.2004 -6.2004 -4.4478 -4.4478 -4.4448 -4.4448 -3.8923 -3.8923 -3.8912 -3.8912 -3.4090 -3.4090 -3.4000 -3.4000 -3.3049 -3.3049 -3.2962 -3.2962 -2.2358 -2.2358 -2.2290 -2.2290 -2.0492 -2.0492 -2.0425 -2.0425 -1.4807 -1.4807 -1.4782 -1.4782 6.4026 6.4026 6.4048 6.4048 8.6760 8.6760 8.6784 8.6784 9.1156 9.1156 9.1186 9.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517-0.0000 ( 5766 PWs) bands (ev): -24.7357 -24.7357 -24.7337 -24.7337 -22.6883 -22.6883 -22.6691 -22.6691 -22.5449 -22.5448 -22.5025 -22.5024 -10.6467 -10.6466 -10.4971 -10.4970 -6.8905 -6.8892 -6.7709 -6.7699 -6.6266 -6.6246 -6.4449 -6.4388 -6.0545 -6.0484 -6.0300 -6.0267 -4.5063 -4.5040 -4.3334 -4.3284 -4.0835 -4.0751 -3.8791 -3.8784 -3.6660 -3.6642 -3.3075 -3.3037 -3.2421 -3.2392 -2.9906 -2.9904 -2.4023 -2.3972 -2.2197 -2.2092 -2.1658 -2.1647 -2.0592 -2.0533 -1.6460 -1.6441 -1.4370 -1.4352 6.0073 6.0080 6.6655 6.6660 8.3445 8.3458 9.4239 9.4291 9.5722 9.5752 9.8638 9.8650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517 0.2020 ( 5780 PWs) bands (ev): -24.7337 -24.7337 -24.7322 -24.7322 -22.6976 -22.6976 -22.6868 -22.6868 -22.5267 -22.5267 -22.4996 -22.4996 -10.5949 -10.5948 -10.4871 -10.4870 -6.8766 -6.8745 -6.7749 -6.7722 -6.6300 -6.6265 -6.4827 -6.4776 -6.1552 -6.1537 -6.1206 -6.1161 -4.5109 -4.5097 -4.3687 -4.3663 -3.9697 -3.9660 -3.8557 -3.8544 -3.5976 -3.5966 -3.3610 -3.3583 -3.2234 -3.2184 -3.1095 -3.1073 -2.3362 -2.3328 -2.1764 -2.1670 -2.1454 -2.1281 -2.0448 -2.0384 -1.5840 -1.5824 -1.4344 -1.4329 6.0808 6.0817 6.5541 6.5547 8.4960 8.4982 9.2065 9.2077 9.4732 9.4766 9.5883 9.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517-0.4040 ( 5772 PWs) bands (ev): -24.7312 -24.7312 -24.7312 -24.7312 -22.7039 -22.7039 -22.7039 -22.7039 -22.5043 -22.5043 -22.5043 -22.5043 -10.5093 -10.5093 -10.5092 -10.5092 -6.8352 -6.8352 -6.8277 -6.8277 -6.5688 -6.5688 -6.5602 -6.5602 -6.2256 -6.2256 -6.2243 -6.2243 -4.4667 -4.4667 -4.4644 -4.4644 -3.8463 -3.8463 -3.8443 -3.8443 -3.3894 -3.3894 -3.3828 -3.3828 -3.2989 -3.2989 -3.2938 -3.2938 -2.2344 -2.2344 -2.2274 -2.2274 -2.0405 -2.0405 -2.0330 -2.0330 -1.4790 -1.4790 -1.4749 -1.4749 6.2949 6.2949 6.2972 6.2972 8.9156 8.9156 8.9236 8.9236 9.1877 9.1877 9.1962 9.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5636-0.0000 ( 5744 PWs) bands (ev): -24.7461 -24.7461 -24.7185 -24.7185 -22.6883 -22.6882 -22.6657 -22.6657 -22.5430 -22.5430 -22.5117 -22.5117 -10.6242 -10.6241 -10.5880 -10.5879 -7.0567 -7.0565 -6.6624 -6.6613 -6.6004 -6.6003 -6.3514 -6.3411 -6.0851 -6.0746 -6.0014 -6.0003 -4.5230 -4.5215 -4.3029 -4.3003 -4.0165 -4.0121 -3.8451 -3.8449 -3.6565 -3.6549 -3.5051 -3.5028 -3.3065 -3.3045 -2.7854 -2.7851 -2.4000 -2.3990 -2.2880 -2.2850 -2.1113 -2.1109 -1.9943 -1.9929 -1.6161 -1.6151 -1.3811 -1.3799 5.7410 5.7413 6.5634 6.5635 7.7656 7.7668 9.2734 9.2769 9.4981 9.5035 10.0050 10.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5636 0.2020 ( 5761 PWs) bands (ev): -24.7404 -24.7404 -24.7209 -24.7209 -22.6978 -22.6978 -22.6813 -22.6813 -22.5285 -22.5285 -22.5069 -22.5069 -10.5884 -10.5883 -10.5624 -10.5623 -6.9805 -6.9801 -6.6498 -6.6490 -6.6363 -6.6353 -6.4361 -6.4302 -6.1700 -6.1634 -6.1414 -6.1403 -4.5537 -4.5532 -4.3570 -4.3559 -3.8692 -3.8673 -3.8055 -3.8044 -3.6275 -3.6272 -3.4411 -3.4401 -3.2419 -3.2397 -2.9132 -2.9128 -2.3416 -2.3397 -2.2352 -2.2340 -2.1520 -2.1515 -1.9731 -1.9722 -1.5633 -1.5627 -1.3936 -1.3926 5.7964 5.7968 6.3763 6.3765 7.9590 7.9602 9.2302 9.2320 9.3619 9.3626 9.7646 9.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5636-0.4040 ( 5766 PWs) bands (ev): -24.7290 -24.7290 -24.7290 -24.7290 -22.7008 -22.7008 -22.7008 -22.7008 -22.5093 -22.5093 -22.5093 -22.5093 -10.5439 -10.5439 -10.5438 -10.5438 -6.8015 -6.8015 -6.7949 -6.7949 -6.5718 -6.5718 -6.5643 -6.5643 -6.2595 -6.2595 -6.2586 -6.2586 -4.5057 -4.5057 -4.5047 -4.5047 -3.7639 -3.7639 -3.7619 -3.7619 -3.3976 -3.3976 -3.3950 -3.3950 -3.1926 -3.1926 -3.1897 -3.1897 -2.2496 -2.2496 -2.2438 -2.2438 -2.0509 -2.0509 -2.0452 -2.0452 -1.4605 -1.4605 -1.4568 -1.4568 6.0178 6.0178 6.0191 6.0191 8.5357 8.5357 8.5377 8.5377 9.5416 9.5416 9.5477 9.5477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2839-0.0000 ( 5762 PWs) bands (ev): -24.7539 -24.7539 -24.7112 -24.7112 -22.7022 -22.7021 -22.6556 -22.6554 -22.5419 -22.5416 -22.5084 -22.5081 -10.6948 -10.6948 -10.5174 -10.5174 -7.0915 -7.0915 -6.6832 -6.6826 -6.5650 -6.5628 -6.2748 -6.2747 -6.1339 -6.1306 -5.9900 -5.9880 -4.5006 -4.4988 -4.3034 -4.2990 -3.9649 -3.9589 -3.8687 -3.8687 -3.6968 -3.6967 -3.5779 -3.5779 -3.3213 -3.3202 -2.7150 -2.7150 -2.4361 -2.4284 -2.3199 -2.3129 -2.1002 -2.0921 -1.9679 -1.9618 -1.5946 -1.5945 -1.3646 -1.3645 5.6444 5.6444 6.5642 6.5645 7.6164 7.6166 9.2729 9.2732 9.2926 9.2947 9.6349 9.6364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2839 0.2020 ( 5758 PWs) bands (ev): -24.7461 -24.7461 -24.7158 -24.7158 -22.7072 -22.7072 -22.6758 -22.6757 -22.5264 -22.5262 -22.5040 -22.5038 -10.6403 -10.6402 -10.5127 -10.5127 -6.9948 -6.9948 -6.6628 -6.6624 -6.5921 -6.5904 -6.4265 -6.4264 -6.2065 -6.2036 -6.1263 -6.1247 -4.5533 -4.5521 -4.3586 -4.3568 -3.8221 -3.8220 -3.7730 -3.7703 -3.7135 -3.7133 -3.4504 -3.4504 -3.2607 -3.2597 -2.8399 -2.8399 -2.3715 -2.3689 -2.2779 -2.2716 -2.1440 -2.1305 -1.9623 -1.9587 -1.5471 -1.5471 -1.3815 -1.3815 5.7015 5.7015 6.3336 6.3336 7.8265 7.8267 9.0081 9.0092 9.3736 9.3736 9.7498 9.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2839-0.4040 ( 5754 PWs) bands (ev): -24.7293 -24.7293 -24.7293 -24.7293 -22.7027 -22.7027 -22.7027 -22.7027 -22.5067 -22.5067 -22.5067 -22.5067 -10.5462 -10.5462 -10.5461 -10.5461 -6.7365 -6.7365 -6.7364 -6.7364 -6.6302 -6.6302 -6.6296 -6.6296 -6.2649 -6.2649 -6.2644 -6.2644 -4.5080 -4.5080 -4.5071 -4.5071 -3.7587 -3.7587 -3.7587 -3.7587 -3.4119 -3.4119 -3.4108 -3.4108 -3.1386 -3.1386 -3.1386 -3.1386 -2.2678 -2.2678 -2.2648 -2.2648 -2.0617 -2.0617 -2.0584 -2.0584 -1.4497 -1.4497 -1.4496 -1.4496 5.9336 5.9336 5.9337 5.9337 8.3942 8.3942 8.3942 8.3942 9.6322 9.6322 9.6322 9.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0720-0.0000 ( 5781 PWs) bands (ev): -24.7558 -24.7558 -24.7143 -24.7143 -22.7088 -22.7088 -22.6547 -22.6545 -22.5418 -22.5415 -22.4981 -22.4979 -10.7067 -10.7066 -10.4372 -10.4371 -6.9613 -6.9603 -6.7765 -6.7757 -6.6213 -6.6192 -6.3310 -6.3238 -6.1045 -6.0960 -6.0035 -6.0007 -4.4608 -4.4587 -4.3448 -4.3402 -3.9813 -3.9758 -3.9339 -3.9323 -3.7246 -3.7234 -3.5027 -3.5016 -3.2634 -3.2614 -2.8074 -2.8073 -2.4595 -2.4461 -2.3278 -2.3111 -2.0824 -2.0732 -2.0219 -2.0110 -1.6121 -1.6120 -1.4116 -1.4111 5.8269 5.8276 6.6672 6.6678 8.0968 8.0979 9.1695 9.1709 9.1847 9.1892 9.6426 9.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0720 0.2020 ( 5769 PWs) bands (ev): -24.7481 -24.7481 -24.7186 -24.7186 -22.7128 -22.7127 -22.6778 -22.6777 -22.5229 -22.5227 -22.4955 -22.4953 -10.6398 -10.6397 -10.4459 -10.4458 -6.8876 -6.8867 -6.7564 -6.7555 -6.6508 -6.6490 -6.4454 -6.4415 -6.1853 -6.1809 -6.1110 -6.1093 -4.4933 -4.4916 -4.3856 -4.3834 -3.9031 -3.9026 -3.8559 -3.8532 -3.6724 -3.6702 -3.4385 -3.4353 -3.2484 -3.2432 -2.9402 -2.9393 -2.3676 -2.3600 -2.2794 -2.2787 -2.1153 -2.0997 -2.0063 -1.9985 -1.5597 -1.5581 -1.4151 -1.4146 5.8954 5.8959 6.4759 6.4764 8.2668 8.2680 8.9056 8.9080 9.2405 9.2427 9.6551 9.6574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0720-0.4040 ( 5764 PWs) bands (ev): -24.7317 -24.7317 -24.7317 -24.7317 -22.7069 -22.7069 -22.7069 -22.7069 -22.5003 -22.5003 -22.5003 -22.5003 -10.5131 -10.5131 -10.5130 -10.5130 -6.7379 -6.7379 -6.7327 -6.7327 -6.6597 -6.6597 -6.6545 -6.6545 -6.2389 -6.2389 -6.2379 -6.2379 -4.4736 -4.4736 -4.4716 -4.4716 -3.8405 -3.8405 -3.8393 -3.8393 -3.4120 -3.4120 -3.4084 -3.4084 -3.2125 -3.2125 -3.2078 -3.2078 -2.2554 -2.2554 -2.2487 -2.2487 -2.0657 -2.0657 -2.0593 -2.0593 -1.4644 -1.4644 -1.4618 -1.4618 6.1247 6.1247 6.1255 6.1255 8.6561 8.6561 8.6580 8.6580 9.2547 9.2547 9.2558 9.2558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4016 ev ! total energy = -325.26310381 Ry Harris-Foulkes estimate = -325.26310381 Ry estimated scf accuracy < 2.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -221.75823736 Ry hartree contribution = 136.70978778 Ry xc contribution = -70.04158982 Ry ewald contribution = -170.17306441 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PH2F3.save init_run : 6.21s CPU 3.29s WALL ( 1 calls) electrons : 193.60s CPU 101.90s WALL ( 1 calls) Called by init_run: wfcinit : 5.27s CPU 2.75s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 167.92s CPU 88.14s WALL ( 10 calls) sum_band : 23.50s CPU 12.44s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.11s CPU 0.05s WALL ( 11 calls) newd : 2.02s CPU 1.22s WALL ( 11 calls) mix_rho : 0.10s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.28s WALL ( 819 calls) cegterg : 163.76s CPU 86.00s WALL ( 390 calls) Called by sum_band: sum_band:bec : 3.83s CPU 1.90s WALL ( 390 calls) addusdens : 0.83s CPU 0.57s WALL ( 10 calls) Called by *egterg: h_psi : 103.29s CPU 54.47s WALL ( 1603 calls) s_psi : 7.13s CPU 3.69s WALL ( 1603 calls) g_psi : 0.18s CPU 0.10s WALL ( 1174 calls) cdiaghg : 39.04s CPU 20.55s WALL ( 1564 calls) cegterg:over : 7.33s CPU 3.75s WALL ( 1174 calls) cegterg:upda : 4.98s CPU 2.53s WALL ( 1174 calls) cegterg:last : 1.64s CPU 0.88s WALL ( 390 calls) cdiaghg:chol : 2.14s CPU 1.15s WALL ( 1564 calls) cdiaghg:inve : 1.35s CPU 0.73s WALL ( 1564 calls) cdiaghg:para : 2.44s CPU 1.27s WALL ( 3128 calls) Called by h_psi: h_psi:vloc : 88.36s CPU 46.69s WALL ( 1603 calls) h_psi:vnl : 14.70s CPU 7.61s WALL ( 1603 calls) add_vuspsi : 8.00s CPU 4.13s WALL ( 1603 calls) General routines calbec : 8.83s CPU 4.64s WALL ( 1993 calls) fft : 0.31s CPU 0.16s WALL ( 325 calls) ffts : 0.05s CPU 0.03s WALL ( 84 calls) fftw : 98.29s CPU 51.81s WALL ( 356308 calls) interpolate : 0.12s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 42.24s CPU 22.23s WALL ( 356717 calls) PWSCF : 3m24.19s CPU 1m50.80s WALL This run was terminated on: 15:43:27 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=