Program PWSCF v.5.1.1 starts on 13Jun2016 at 7:56:34 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 66 38 11 3062 1321 215 Max 67 39 12 3068 1352 219 Sum 3197 1847 553 147093 64255 10381 bravais-lattice index = 14 lattice parameter (alat) = 13.0407 a.u. unit-cell volume = 1473.5656 (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)= 13.040656 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.154347 celldm(5)= -0.154347 celldm(6)= -0.691306 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.691306 0.722562 0.000000 ) a(3) = ( -0.154347 -0.361281 0.919594 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.956743 0.543718 ) b(2) = ( 0.000000 1.383964 0.543718 ) b(3) = ( 0.000000 0.000000 1.087436 ) 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 Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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 0.2718591), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5437182), wk = 0.0100000 k( 4) = ( 0.0000000 0.2767929 0.1087436), wk = 0.0200000 k( 5) = ( 0.0000000 0.2767929 0.3806027), wk = 0.0200000 k( 6) = ( 0.0000000 0.2767929 -0.4349746), wk = 0.0200000 k( 7) = ( 0.0000000 0.2767929 -0.1631155), wk = 0.0200000 k( 8) = ( 0.0000000 0.5535858 0.2174873), wk = 0.0200000 k( 9) = ( 0.0000000 0.5535858 0.4893464), wk = 0.0200000 k( 10) = ( 0.0000000 0.5535858 -0.3262309), wk = 0.0200000 k( 11) = ( 0.0000000 0.5535858 -0.0543718), wk = 0.0200000 k( 12) = ( 0.2000000 0.1913486 0.1087436), wk = 0.0200000 k( 13) = ( 0.2000000 0.1913486 0.3806027), wk = 0.0200000 k( 14) = ( 0.2000000 0.1913486 -0.4349746), wk = 0.0200000 k( 15) = ( 0.2000000 0.1913486 -0.1631155), wk = 0.0200000 k( 16) = ( 0.2000000 0.4681415 0.2174873), wk = 0.0200000 k( 17) = ( 0.2000000 0.4681415 0.4893464), wk = 0.0200000 k( 18) = ( 0.2000000 0.4681415 -0.3262309), wk = 0.0200000 k( 19) = ( 0.2000000 0.4681415 -0.0543718), wk = 0.0200000 k( 20) = ( 0.2000000 0.7449344 0.3262309), wk = 0.0200000 k( 21) = ( 0.2000000 0.7449344 0.5980900), wk = 0.0200000 k( 22) = ( 0.2000000 0.7449344 -0.2174873), wk = 0.0200000 k( 23) = ( 0.2000000 0.7449344 0.0543718), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3622371 -0.1087436), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3622371 0.1631155), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3622371 -0.6524619), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3622371 -0.3806027), wk = 0.0200000 k( 28) = ( 0.2000000 -0.0854442 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.0854442 0.2718591), wk = 0.0400000 k( 30) = ( 0.2000000 -0.0854442 -0.5437182), wk = 0.0200000 k( 31) = ( 0.4000000 0.3826973 0.2174873), wk = 0.0200000 k( 32) = ( 0.4000000 0.3826973 0.4893464), wk = 0.0200000 k( 33) = ( 0.4000000 0.3826973 -0.3262309), wk = 0.0200000 k( 34) = ( 0.4000000 0.3826973 -0.0543718), wk = 0.0200000 k( 35) = ( 0.4000000 0.6594902 0.3262309), wk = 0.0200000 k( 36) = ( 0.4000000 0.6594902 0.5980900), wk = 0.0200000 k( 37) = ( 0.4000000 0.6594902 -0.2174873), wk = 0.0200000 k( 38) = ( 0.4000000 0.6594902 0.0543718), wk = 0.0200000 k( 39) = ( 0.4000000 0.9362831 0.4349746), wk = 0.0200000 k( 40) = ( 0.4000000 0.9362831 0.7068337), wk = 0.0200000 k( 41) = ( 0.4000000 0.9362831 -0.1087436), wk = 0.0200000 k( 42) = ( 0.4000000 0.9362831 0.1631155), wk = 0.0200000 k( 43) = ( 0.4000000 -0.1708885 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.1708885 0.2718591), wk = 0.0400000 k( 45) = ( 0.4000000 -0.1708885 -0.5437182), wk = 0.0200000 k( 46) = ( 0.4000000 0.1059044 0.1087436), wk = 0.0200000 k( 47) = ( 0.4000000 0.1059044 0.3806027), wk = 0.0200000 k( 48) = ( 0.4000000 0.1059044 -0.4349746), wk = 0.0200000 k( 49) = ( 0.4000000 0.1059044 -0.1631155), 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: 147093 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 64255 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 344, 76) NL pseudopotentials 0.54 Mb ( 172, 206) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3063) G-vector shells 0.01 Mb ( 1411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 344, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.90856, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 66.3 secs per-process dynamical memory: 71.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 120.0 secs total energy = -378.71352647 Ry Harris-Foulkes estimate = -379.78747507 Ry estimated scf accuracy < 2.43355751 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 3.3 total cpu time spent up to now is 157.5 secs total energy = -378.96760435 Ry Harris-Foulkes estimate = -379.05504163 Ry estimated scf accuracy < 0.22676676 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 7.3 total cpu time spent up to now is 220.7 secs total energy = -379.04999532 Ry Harris-Foulkes estimate = -379.09009295 Ry estimated scf accuracy < 0.13226831 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.1 total cpu time spent up to now is 247.6 secs total energy = -379.03221247 Ry Harris-Foulkes estimate = -379.05587364 Ry estimated scf accuracy < 0.05210836 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 4.8 total cpu time spent up to now is 298.9 secs total energy = -379.08514919 Ry Harris-Foulkes estimate = -379.12584689 Ry estimated scf accuracy < 0.23467239 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 325.8 secs total energy = -379.01754869 Ry Harris-Foulkes estimate = -379.08629189 Ry estimated scf accuracy < 0.16358859 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 4.1 total cpu time spent up to now is 370.2 secs total energy = -379.05868720 Ry Harris-Foulkes estimate = -379.06202580 Ry estimated scf accuracy < 0.00568515 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 5.2 total cpu time spent up to now is 414.8 secs total energy = -379.06013126 Ry Harris-Foulkes estimate = -379.06055786 Ry estimated scf accuracy < 0.00070247 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.1 total cpu time spent up to now is 461.6 secs total energy = -379.06048844 Ry Harris-Foulkes estimate = -379.06055703 Ry estimated scf accuracy < 0.00051231 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 488.3 secs total energy = -379.06036141 Ry Harris-Foulkes estimate = -379.06052224 Ry estimated scf accuracy < 0.00036965 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 3.3 total cpu time spent up to now is 522.6 secs total energy = -379.06040894 Ry Harris-Foulkes estimate = -379.06041821 Ry estimated scf accuracy < 0.00002008 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 4.0 total cpu time spent up to now is 565.4 secs total energy = -379.06042842 Ry Harris-Foulkes estimate = -379.06042678 Ry estimated scf accuracy < 0.00001035 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.0 total cpu time spent up to now is 606.9 secs total energy = -379.06043028 Ry Harris-Foulkes estimate = -379.06043364 Ry estimated scf accuracy < 0.00003519 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 633.8 secs total energy = -379.06042229 Ry Harris-Foulkes estimate = -379.06043041 Ry estimated scf accuracy < 0.00002767 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 672.7 secs total energy = -379.06042418 Ry Harris-Foulkes estimate = -379.06042509 Ry estimated scf accuracy < 0.00000257 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 3.2 total cpu time spent up to now is 704.2 secs total energy = -379.06042412 Ry Harris-Foulkes estimate = -379.06042441 Ry estimated scf accuracy < 0.00000069 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 745.0 secs total energy = -379.06042450 Ry Harris-Foulkes estimate = -379.06042463 Ry estimated scf accuracy < 0.00000044 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.84E-10, avg # of iterations = 1.0 total cpu time spent up to now is 773.1 secs total energy = -379.06042447 Ry Harris-Foulkes estimate = -379.06042452 Ry estimated scf accuracy < 0.00000015 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.8 total cpu time spent up to now is 816.0 secs total energy = -379.06042451 Ry Harris-Foulkes estimate = -379.06042454 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.94E-11, avg # of iterations = 4.1 total cpu time spent up to now is 857.5 secs total energy = -379.06042452 Ry Harris-Foulkes estimate = -379.06042453 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 2.6 total cpu time spent up to now is 887.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8051 PWs) bands (ev): -22.2710 -22.2710 -22.1476 -22.1476 -21.9860 -21.9860 -21.9859 -21.9859 -15.8149 -15.8149 -12.4241 -12.4241 -12.4216 -12.4216 -12.3389 -12.3389 -7.2080 -7.2080 -7.1826 -7.1826 -6.9295 -6.9295 -6.6871 -6.6871 -6.4017 -6.4017 -6.3883 -6.3883 -5.9735 -5.9735 -5.9546 -5.9546 -5.8686 -5.8686 -5.7287 -5.7287 -5.4931 -5.4931 -5.4306 -5.4306 -2.9756 -2.9756 -0.6800 -0.6800 -0.5615 -0.5615 -0.5562 -0.5562 2.4833 2.4833 2.8123 2.8123 3.4615 3.4615 3.4696 3.4696 3.5736 3.5736 4.4903 4.4903 4.5081 4.5081 4.5518 4.5518 5.4608 5.4608 8.9985 8.9985 9.2897 9.2897 9.2901 9.2901 9.8731 9.8731 10.1687 10.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2719 ( 8012 PWs) bands (ev): -22.2551 -22.2551 -22.1669 -22.1668 -21.9859 -21.9859 -21.9827 -21.9827 -15.8240 -15.8239 -12.4225 -12.4225 -12.4041 -12.4039 -12.3280 -12.3271 -7.2147 -7.2050 -7.1840 -7.1614 -6.9350 -6.8908 -6.7550 -6.7223 -6.4567 -6.3980 -6.3477 -6.2628 -6.0611 -6.0054 -5.9958 -5.9374 -5.9078 -5.8763 -5.7815 -5.7132 -5.5812 -5.5022 -5.4195 -5.4021 -2.9139 -2.8990 -0.6279 -0.6228 -0.5528 -0.5527 -0.4998 -0.4832 2.5260 2.5262 2.7142 2.7207 3.2508 3.2712 3.4737 3.4741 3.5991 3.6070 4.4592 4.4651 4.5094 4.5157 4.5843 4.5897 5.8436 5.8440 8.5338 8.5433 8.8371 8.8373 9.5151 9.5255 9.6008 9.6022 10.2702 10.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5437 ( 8014 PWs) bands (ev): -22.2242 -22.2242 -22.2008 -22.2008 -21.9859 -21.9859 -21.9798 -21.9798 -15.8330 -15.8330 -12.4221 -12.4221 -12.3852 -12.3852 -12.3162 -12.3162 -7.1956 -7.1956 -7.1773 -7.1773 -6.9012 -6.9012 -6.7846 -6.7846 -6.4196 -6.4196 -6.2841 -6.2841 -6.0546 -6.0546 -5.9578 -5.9578 -5.9552 -5.9552 -5.7525 -5.7525 -5.5863 -5.5863 -5.3995 -5.3995 -2.8404 -2.8404 -0.5664 -0.5664 -0.5465 -0.5465 -0.4232 -0.4232 2.5712 2.5712 2.6346 2.6346 3.0838 3.0838 3.4818 3.4818 3.6190 3.6190 4.4282 4.4282 4.4708 4.4708 4.6640 4.6640 6.4017 6.4017 7.7309 7.7309 8.7009 8.7009 9.5034 9.5034 9.8272 9.8272 10.1355 10.1356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2768 0.1087 ( 8019 PWs) bands (ev): -22.2423 -22.2423 -22.1362 -22.1362 -22.0106 -22.0106 -22.0007 -22.0007 -15.8282 -15.8282 -12.4296 -12.4290 -12.4276 -12.4269 -12.3345 -12.3339 -7.1543 -7.1462 -7.1261 -7.1100 -6.9606 -6.9145 -6.7489 -6.7316 -6.4466 -6.4187 -6.3654 -6.2391 -6.0842 -6.0397 -6.0143 -5.9459 -5.9264 -5.8760 -5.6981 -5.6496 -5.6141 -5.5239 -5.3784 -5.3657 -2.9205 -2.9111 -0.6158 -0.6134 -0.5384 -0.5306 -0.5089 -0.4993 2.4704 2.4707 2.7339 2.7375 3.3243 3.3340 3.4330 3.4438 3.5183 3.5239 4.4634 4.4656 4.4785 4.4805 4.5564 4.5597 5.8316 5.8327 8.5658 8.5694 8.9834 8.9915 9.2043 9.2168 9.6243 9.6271 10.2124 10.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2768 0.3806 ( 8004 PWs) bands (ev): -22.2181 -22.2181 -22.1640 -22.1639 -22.0177 -22.0177 -21.9902 -21.9902 -15.8389 -15.8388 -12.4279 -12.4278 -12.4061 -12.4058 -12.3202 -12.3196 -7.1852 -7.1742 -7.1216 -7.0932 -6.9546 -6.9019 -6.8005 -6.7679 -6.4689 -6.4260 -6.3249 -6.1941 -6.1503 -6.1116 -6.0437 -6.0039 -5.8639 -5.8113 -5.7233 -5.6684 -5.5813 -5.4775 -5.4426 -5.3998 -2.8469 -2.8372 -0.5872 -0.5834 -0.5225 -0.5119 -0.4602 -0.4518 2.5217 2.5221 2.6365 2.6409 3.2047 3.2133 3.4003 3.4131 3.5465 3.5538 4.4281 4.4338 4.5050 4.5097 4.5695 4.5740 6.3262 6.3282 8.2135 8.2239 8.3846 8.3911 9.4266 9.4355 9.5311 9.5369 10.0495 10.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2768-0.4350 ( 8003 PWs) bands (ev): -22.2115 -22.2115 -22.1711 -22.1711 -22.0183 -22.0183 -21.9891 -21.9891 -15.8405 -15.8405 -12.4278 -12.4277 -12.4022 -12.4020 -12.3183 -12.3178 -7.1882 -7.1788 -7.1207 -7.0925 -6.9493 -6.9085 -6.8079 -6.7696 -6.4745 -6.4305 -6.2999 -6.2051 -6.1581 -6.1166 -6.0483 -6.0100 -5.8570 -5.8011 -5.7245 -5.6747 -5.5679 -5.4919 -5.4404 -5.4082 -2.8341 -2.8263 -0.5723 -0.5699 -0.5158 -0.5061 -0.4648 -0.4588 2.5302 2.5306 2.6238 2.6277 3.1887 3.1949 3.3969 3.4100 3.5473 3.5548 4.4247 4.4299 4.4964 4.5000 4.5831 4.5864 6.4356 6.4376 8.0884 8.0961 8.3259 8.3307 9.4434 9.4518 9.5642 9.5697 10.0527 10.0578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2768-0.1631 ( 8017 PWs) bands (ev): -22.2394 -22.2394 -22.1397 -22.1397 -22.0126 -22.0126 -21.9982 -21.9982 -15.8299 -15.8298 -12.4287 -12.4283 -12.4249 -12.4244 -12.3321 -12.3314 -7.1614 -7.1509 -7.1256 -7.1047 -6.9624 -6.9068 -6.7597 -6.7382 -6.4484 -6.4094 -6.3774 -6.2233 -6.1002 -6.0529 -6.0220 -5.9550 -5.9137 -5.8636 -5.7045 -5.6487 -5.6142 -5.5101 -5.3880 -5.3705 -2.9098 -2.8988 -0.6186 -0.6169 -0.5355 -0.5262 -0.4952 -0.4836 2.4783 2.4786 2.7174 2.7217 3.2990 3.3096 3.4241 3.4354 3.5315 3.5372 4.4592 4.4640 4.4860 4.4915 4.5514 4.5553 5.8976 5.8989 8.5143 8.5191 8.9102 8.9188 9.2349 9.2491 9.5854 9.5886 10.1548 10.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5536 0.2175 ( 8015 PWs) bands (ev): -22.1740 -22.1740 -22.1044 -22.1044 -22.0716 -22.0716 -22.0389 -22.0389 -15.8507 -15.8507 -12.4391 -12.4385 -12.4343 -12.4336 -12.3212 -12.3208 -7.1344 -7.1029 -7.0361 -7.0134 -6.9760 -6.9223 -6.8599 -6.8360 -6.4573 -6.3807 -6.3120 -6.2431 -6.2205 -6.1569 -6.0742 -6.0262 -5.8041 -5.7236 -5.6621 -5.5725 -5.5190 -5.4654 -5.4452 -5.4049 -2.8365 -2.8321 -0.6045 -0.6026 -0.5400 -0.5330 -0.4030 -0.3966 2.4579 2.4583 2.6058 2.6066 3.2234 3.2281 3.4229 3.4366 3.4705 3.4794 4.4105 4.4129 4.4230 4.4258 4.5637 4.5659 6.6439 6.6485 7.6049 7.6125 8.8354 8.8397 9.1433 9.1544 9.4232 9.4274 9.7075 9.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5536 0.4893 ( 8033 PWs) bands (ev): -22.1558 -22.1558 -22.1250 -22.1250 -22.0785 -22.0785 -22.0296 -22.0296 -15.8546 -15.8546 -12.4362 -12.4362 -12.4259 -12.4258 -12.3178 -12.3175 -7.1527 -7.1367 -7.0260 -7.0135 -6.9689 -6.9521 -6.8560 -6.8412 -6.4457 -6.4210 -6.3162 -6.2607 -6.1782 -6.1457 -6.1165 -6.0321 -5.7857 -5.7057 -5.6232 -5.5752 -5.5261 -5.5086 -5.4116 -5.3984 -2.8136 -2.8115 -0.5788 -0.5776 -0.5510 -0.5487 -0.4124 -0.4079 2.4770 2.4773 2.5895 2.5913 3.2763 3.2832 3.3427 3.3512 3.4700 3.4721 4.4135 4.4169 4.4495 4.4505 4.5433 4.5444 6.9746 6.9785 7.4131 7.4186 8.5339 8.5450 9.1774 9.1877 9.5090 9.5216 9.6563 9.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5536-0.3262 ( 8030 PWs) bands (ev): -22.1669 -22.1669 -22.1124 -22.1124 -22.0759 -22.0759 -22.0337 -22.0337 -15.8526 -15.8526 -12.4375 -12.4373 -12.4312 -12.4309 -12.3185 -12.3182 -7.1481 -7.1175 -7.0337 -7.0114 -6.9722 -6.9226 -6.8656 -6.8451 -6.4594 -6.3829 -6.3291 -6.2383 -6.2149 -6.1491 -6.0884 -6.0275 -5.7998 -5.7160 -5.6450 -5.5714 -5.5161 -5.4757 -5.4371 -5.4050 -2.8260 -2.8222 -0.6044 -0.6031 -0.5412 -0.5349 -0.3985 -0.3938 2.4672 2.4677 2.5935 2.5951 3.2285 3.2346 3.4058 3.4190 3.4727 3.4799 4.4084 4.4119 4.4325 4.4356 4.5568 4.5586 6.7847 6.7901 7.5096 7.5171 8.7663 8.7747 9.2089 9.2135 9.3358 9.3573 9.6500 9.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5536-0.0544 ( 8015 PWs) bands (ev): -22.1800 -22.1800 -22.0986 -22.0986 -22.0616 -22.0616 -22.0487 -22.0487 -15.8487 -15.8487 -12.4395 -12.4388 -12.4365 -12.4359 -12.3258 -12.3256 -7.1108 -7.0847 -7.0382 -7.0226 -6.9879 -6.9376 -6.8333 -6.8235 -6.4500 -6.3862 -6.2911 -6.2558 -6.2151 -6.1639 -6.0636 -6.0350 -5.7855 -5.7485 -5.6610 -5.5972 -5.5222 -5.4933 -5.4226 -5.3965 -2.8458 -2.8419 -0.5838 -0.5811 -0.5402 -0.5364 -0.4268 -0.4198 2.4483 2.4485 2.6256 2.6257 3.2496 3.2518 3.4205 3.4275 3.4511 3.4580 4.4067 4.4095 4.4327 4.4357 4.5635 4.5662 6.5198 6.5224 7.7231 7.7271 8.7467 8.7555 9.0714 9.0764 9.6542 9.6618 9.7606 9.7677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1913 0.1087 ( 8019 PWs) bands (ev): -22.2423 -22.2423 -22.1362 -22.1362 -22.0106 -22.0106 -22.0007 -22.0007 -15.8282 -15.8282 -12.4296 -12.4290 -12.4276 -12.4269 -12.3345 -12.3339 -7.1543 -7.1462 -7.1261 -7.1100 -6.9606 -6.9145 -6.7489 -6.7316 -6.4466 -6.4187 -6.3654 -6.2391 -6.0842 -6.0397 -6.0143 -5.9459 -5.9264 -5.8760 -5.6981 -5.6496 -5.6141 -5.5239 -5.3784 -5.3657 -2.9205 -2.9111 -0.6158 -0.6134 -0.5384 -0.5306 -0.5089 -0.4993 2.4704 2.4707 2.7339 2.7375 3.3243 3.3340 3.4330 3.4438 3.5183 3.5239 4.4634 4.4656 4.4785 4.4805 4.5564 4.5597 5.8316 5.8327 8.5658 8.5694 8.9834 8.9915 9.2043 9.2168 9.6243 9.6271 10.2124 10.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1913 0.3806 ( 8004 PWs) bands (ev): -22.2181 -22.2181 -22.1640 -22.1639 -22.0177 -22.0177 -21.9902 -21.9902 -15.8389 -15.8388 -12.4279 -12.4278 -12.4061 -12.4058 -12.3202 -12.3196 -7.1852 -7.1742 -7.1216 -7.0932 -6.9546 -6.9019 -6.8005 -6.7679 -6.4689 -6.4260 -6.3249 -6.1941 -6.1503 -6.1116 -6.0437 -6.0039 -5.8639 -5.8113 -5.7233 -5.6684 -5.5813 -5.4775 -5.4426 -5.3998 -2.8469 -2.8372 -0.5872 -0.5834 -0.5225 -0.5119 -0.4602 -0.4518 2.5217 2.5221 2.6365 2.6409 3.2047 3.2133 3.4003 3.4131 3.5465 3.5538 4.4281 4.4338 4.5050 4.5097 4.5695 4.5740 6.3262 6.3282 8.2135 8.2239 8.3846 8.3911 9.4266 9.4355 9.5311 9.5369 10.0495 10.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1913-0.4350 ( 8003 PWs) bands (ev): -22.2115 -22.2115 -22.1711 -22.1711 -22.0183 -22.0183 -21.9891 -21.9891 -15.8405 -15.8405 -12.4278 -12.4277 -12.4022 -12.4020 -12.3183 -12.3178 -7.1882 -7.1788 -7.1207 -7.0925 -6.9493 -6.9085 -6.8079 -6.7696 -6.4745 -6.4305 -6.2999 -6.2051 -6.1581 -6.1166 -6.0483 -6.0100 -5.8570 -5.8011 -5.7245 -5.6747 -5.5679 -5.4919 -5.4404 -5.4082 -2.8341 -2.8263 -0.5723 -0.5699 -0.5158 -0.5061 -0.4648 -0.4588 2.5302 2.5306 2.6238 2.6277 3.1887 3.1949 3.3969 3.4100 3.5473 3.5548 4.4247 4.4299 4.4964 4.5000 4.5831 4.5864 6.4356 6.4376 8.0884 8.0961 8.3259 8.3307 9.4434 9.4518 9.5642 9.5697 10.0527 10.0578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1913-0.1631 ( 8017 PWs) bands (ev): -22.2394 -22.2394 -22.1397 -22.1397 -22.0126 -22.0126 -21.9982 -21.9982 -15.8299 -15.8298 -12.4287 -12.4283 -12.4249 -12.4244 -12.3321 -12.3314 -7.1614 -7.1509 -7.1256 -7.1047 -6.9624 -6.9068 -6.7597 -6.7382 -6.4484 -6.4094 -6.3774 -6.2233 -6.1002 -6.0529 -6.0220 -5.9550 -5.9137 -5.8636 -5.7045 -5.6487 -5.6142 -5.5101 -5.3880 -5.3705 -2.9098 -2.8988 -0.6186 -0.6169 -0.5355 -0.5262 -0.4952 -0.4836 2.4783 2.4786 2.7174 2.7217 3.2990 3.3096 3.4241 3.4354 3.5315 3.5372 4.4592 4.4640 4.4860 4.4915 4.5514 4.5553 5.8976 5.8989 8.5143 8.5191 8.9102 8.9188 9.2349 9.2491 9.5854 9.5886 10.1549 10.1635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4681 0.2175 ( 8011 PWs) bands (ev): -22.1804 -22.1804 -22.0982 -22.0982 -22.0599 -22.0599 -22.0504 -22.0503 -15.8486 -15.8486 -12.4391 -12.4390 -12.4365 -12.4363 -12.3262 -12.3260 -7.1083 -7.0832 -7.0383 -7.0241 -6.9889 -6.9391 -6.8287 -6.8245 -6.4492 -6.3866 -6.2899 -6.2567 -6.2140 -6.1647 -6.0623 -6.0367 -5.7800 -5.7547 -5.6582 -5.6020 -5.5213 -5.4963 -5.4209 -5.3956 -2.8464 -2.8426 -0.5799 -0.5792 -0.5389 -0.5384 -0.4297 -0.4228 2.4476 2.4477 2.6273 2.6275 3.2542 3.2555 3.4200 3.4217 3.4505 3.4556 4.4065 4.4092 4.4341 4.4371 4.5631 4.5659 6.5110 6.5134 7.7337 7.7367 8.7358 8.7453 9.0666 9.0701 9.7101 9.7121 9.7269 9.7280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4681 0.4893 ( 8016 PWs) bands (ev): -22.1627 -22.1627 -22.1249 -22.1249 -22.0599 -22.0599 -22.0413 -22.0413 -15.8524 -15.8524 -12.4387 -12.4387 -12.4260 -12.4260 -12.3231 -12.3231 -7.1285 -7.1183 -7.0293 -7.0263 -6.9696 -6.9510 -6.8390 -6.8381 -6.4358 -6.4085 -6.2709 -6.2424 -6.2128 -6.2066 -6.0774 -6.0714 -5.7269 -5.7205 -5.6348 -5.6245 -5.5250 -5.5108 -5.4105 -5.4013 -2.8177 -2.8167 -0.5615 -0.5591 -0.5364 -0.5363 -0.4493 -0.4491 2.4709 2.4709 2.6192 2.6197 3.3032 3.3037 3.3552 3.3556 3.4113 3.4119 4.4094 4.4107 4.4749 4.4757 4.5353 4.5364 6.8625 6.8634 7.4887 7.4894 8.3953 8.3976 9.5061 9.5067 9.6344 9.6355 9.7904 9.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4681-0.3262 ( 8030 PWs) bands (ev): -22.1733 -22.1733 -22.1104 -22.1103 -22.0599 -22.0599 -22.0453 -22.0453 -15.8505 -15.8504 -12.4389 -12.4388 -12.4325 -12.4323 -12.3236 -12.3235 -7.1248 -7.0966 -7.0355 -7.0272 -6.9792 -6.9275 -6.8404 -6.8392 -6.4527 -6.3715 -6.3077 -6.2439 -6.2148 -6.1769 -6.0728 -6.0495 -5.7576 -5.7353 -5.6573 -5.6138 -5.5177 -5.4700 -5.4395 -5.3999 -2.8334 -2.8299 -0.5842 -0.5808 -0.5376 -0.5374 -0.4261 -0.4219 2.4590 2.4591 2.6181 2.6187 3.2588 3.2588 3.4134 3.4163 3.4298 3.4361 4.4028 4.4059 4.4512 4.4540 4.5532 4.5561 6.6644 6.6669 7.5992 7.6015 8.6241 8.6329 9.2887 9.2914 9.6300 9.6340 9.6657 9.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4681-0.0544 ( 8011 PWs) bands (ev): -22.1863 -22.1863 -22.0838 -22.0838 -22.0599 -22.0599 -22.0589 -22.0589 -15.8466 -15.8466 -12.4398 -12.4397 -12.4381 -12.4380 -12.3309 -12.3309 -7.0756 -7.0690 -7.0374 -7.0234 -7.0014 -6.9787 -6.8046 -6.8016 -6.4325 -6.4177 -6.2739 -6.2718 -6.1901 -6.1704 -6.0440 -6.0360 -5.7941 -5.7847 -5.6186 -5.5789 -5.5661 -5.5503 -5.3910 -5.3865 -2.8574 -2.8561 -0.5503 -0.5478 -0.5389 -0.5381 -0.4619 -0.4575 2.4357 2.4358 2.6453 2.6456 3.2796 3.2809 3.4203 3.4212 3.4359 3.4383 4.4170 4.4172 4.4274 4.4275 4.5669 4.5678 6.3732 6.3740 7.9364 7.9379 8.7635 8.7662 8.7899 8.7918 9.8326 9.8352 9.9661 9.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7449 0.3262 ( 8023 PWs) bands (ev): -22.1589 -22.1589 -22.1215 -22.1215 -22.0781 -22.0780 -22.0304 -22.0304 -15.8542 -15.8541 -12.4365 -12.4364 -12.4273 -12.4272 -12.3177 -12.3175 -7.1532 -7.1312 -7.0288 -7.0122 -6.9720 -6.9411 -6.8591 -6.8431 -6.4531 -6.4067 -6.3224 -6.2536 -6.1902 -6.1439 -6.1087 -6.0310 -5.7894 -5.7083 -5.6286 -5.5740 -5.5228 -5.5005 -5.4175 -5.4001 -2.8165 -2.8139 -0.5887 -0.5878 -0.5465 -0.5423 -0.4074 -0.4032 2.4749 2.4751 2.5895 2.5914 3.2565 3.2637 3.3661 3.3768 3.4703 3.4740 4.4112 4.4147 4.4458 4.4473 4.5469 4.5481 6.9262 6.9310 7.4356 7.4419 8.5954 8.6058 9.1860 9.1953 9.4552 9.4734 9.6505 9.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7449 0.5981 ( 8023 PWs) bands (ev): -22.1652 -22.1652 -22.1213 -22.1213 -22.0618 -22.0618 -22.0407 -22.0407 -15.8521 -15.8521 -12.4387 -12.4387 -12.4277 -12.4275 -12.3226 -12.3225 -7.1321 -7.1130 -7.0316 -7.0240 -6.9743 -6.9399 -6.8458 -6.8367 -6.4455 -6.3936 -6.2912 -6.2405 -6.2131 -6.1899 -6.0845 -6.0581 -5.7485 -5.7115 -5.6471 -5.6128 -5.5242 -5.4966 -5.4196 -5.4004 -2.8212 -2.8191 -0.5722 -0.5685 -0.5392 -0.5373 -0.4373 -0.4346 2.4687 2.4688 2.6156 2.6165 3.2788 3.2821 3.3740 3.3813 3.4216 3.4259 4.4066 4.4092 4.4667 4.4683 4.5412 4.5431 6.8207 6.8228 7.5046 7.5070 8.4684 8.4735 9.4541 9.4564 9.5956 9.6044 9.7173 9.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7449-0.2175 ( 8018 PWs) bands (ev): -22.1512 -22.1512 -22.1220 -22.1220 -22.0909 -22.0909 -22.0248 -22.0248 -15.8561 -15.8561 -12.4326 -12.4323 -12.4271 -12.4268 -12.3148 -12.3147 -7.1678 -7.1445 -7.0268 -7.0109 -6.9782 -6.9451 -6.8555 -6.8489 -6.4599 -6.4174 -6.3407 -6.2637 -6.1736 -6.1225 -6.1076 -6.0256 -5.7939 -5.7181 -5.6079 -5.5669 -5.5241 -5.5127 -5.4045 -5.3926 -2.8105 -2.8084 -0.5898 -0.5874 -0.5470 -0.5431 -0.4011 -0.3990 2.4807 2.4810 2.5717 2.5741 3.2643 3.2731 3.3668 3.3797 3.4693 3.4738 4.4205 4.4232 4.4392 4.4418 4.5407 4.5418 7.0517 7.0579 7.3836 7.3904 8.6152 8.6263 8.8947 8.9026 9.4850 9.4949 9.7233 9.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7449 0.0544 ( 8020 PWs) bands (ev): -22.1377 -22.1376 -22.1252 -22.1252 -22.1057 -22.1057 -22.0204 -22.0204 -15.8582 -15.8581 -12.4278 -12.4273 -12.4258 -12.4254 -12.3138 -12.3138 -7.1754 -7.1610 -7.0211 -7.0149 -6.9857 -6.9632 -6.8463 -6.8428 -6.4615 -6.4405 -6.3367 -6.2902 -6.1472 -6.1323 -6.0788 -6.0337 -5.7769 -5.7308 -5.5913 -5.5733 -5.5322 -5.5297 -5.3840 -5.3796 -2.8029 -2.8020 -0.5683 -0.5652 -0.5491 -0.5477 -0.4165 -0.4160 2.4866 2.4868 2.5623 2.5641 3.3083 3.3191 3.3495 3.3633 3.4400 3.4434 4.4336 4.4345 4.4470 4.4490 4.5237 4.5245 7.2346 7.2405 7.3299 7.3352 8.5142 8.5230 8.6002 8.6081 9.6849 9.6898 9.8084 9.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3622-0.1087 ( 8014 PWs) bands (ev): -22.2245 -22.2245 -22.1569 -22.1569 -22.0169 -22.0169 -21.9917 -21.9917 -15.8368 -15.8367 -12.4280 -12.4279 -12.4108 -12.4105 -12.3228 -12.3221 -7.1808 -7.1687 -7.1226 -7.0945 -6.9588 -6.8977 -6.7914 -6.7639 -6.4622 -6.4198 -6.3478 -6.1914 -6.1411 -6.1016 -6.0377 -5.9950 -5.8729 -5.8239 -5.7204 -5.6619 -5.5926 -5.4762 -5.4331 -5.3915 -2.8626 -2.8513 -0.6014 -0.5971 -0.5269 -0.5161 -0.4617 -0.4509 2.5112 2.5117 2.6540 2.6587 3.2248 3.2350 3.4051 3.4174 3.5455 3.5524 4.4338 4.4397 4.5131 4.5190 4.5537 4.5588 6.2068 6.2088 8.3162 8.3257 8.4996 8.5059 9.3817 9.3924 9.5253 9.5308 10.0493 10.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3622 0.1631 ( 8016 PWs) bands (ev): -22.2219 -22.2219 -22.1581 -22.1581 -22.0233 -22.0233 -21.9867 -21.9867 -15.8385 -15.8384 -12.4247 -12.4245 -12.4107 -12.4104 -12.3203 -12.3196 -7.1928 -7.1821 -7.1120 -7.0797 -6.9640 -6.9032 -6.7965 -6.7645 -6.4674 -6.4215 -6.3386 -6.1873 -6.1566 -6.1114 -6.0333 -5.9798 -5.8910 -5.8241 -5.7245 -5.6599 -5.5851 -5.4711 -5.4367 -5.3954 -2.8533 -2.8412 -0.6039 -0.6005 -0.5182 -0.5057 -0.4512 -0.4413 2.5183 2.5189 2.6385 2.6441 3.2203 3.2319 3.3728 3.3862 3.5628 3.5689 4.4461 4.4532 4.5051 4.5119 4.5512 4.5566 6.2565 6.2591 8.3008 8.3115 8.5503 8.5564 9.3000 9.3162 9.4518 9.4554 10.0510 10.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3622-0.6525 ( 8004 PWs) bands (ev): -22.1980 -22.1980 -22.1734 -22.1733 -22.0481 -22.0481 -21.9706 -21.9706 -15.8491 -15.8490 -12.4103 -12.4100 -12.4018 -12.4016 -12.3063 -12.3056 -7.2368 -7.2331 -7.0682 -7.0381 -6.9756 -6.9523 -6.8192 -6.7845 -6.4749 -6.4340 -6.2727 -6.2302 -6.1751 -6.1529 -6.0157 -5.9680 -5.9172 -5.8453 -5.7163 -5.6733 -5.5511 -5.4884 -5.4394 -5.4141 -2.7892 -2.7805 -0.5587 -0.5533 -0.4915 -0.4821 -0.4178 -0.4105 2.5464 2.5514 2.5655 2.5658 3.1941 3.2066 3.2671 3.2809 3.5861 3.5901 4.4540 4.4565 4.5073 4.5138 4.5573 4.5614 6.6608 6.6649 8.1877 8.1998 8.5158 8.5295 8.8163 8.8325 9.5126 9.5154 9.8734 9.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3622-0.3806 ( 8017 PWs) bands (ev): -22.2036 -22.2036 -22.1692 -22.1691 -22.0449 -22.0449 -21.9725 -21.9725 -15.8474 -15.8473 -12.4104 -12.4102 -12.4056 -12.4053 -12.3083 -12.3075 -7.2316 -7.2263 -7.0738 -7.0413 -6.9765 -6.9444 -6.8102 -6.7852 -6.4730 -6.4347 -6.2870 -6.2218 -6.1643 -6.1540 -6.0170 -5.9595 -5.9243 -5.8418 -5.7205 -5.6686 -5.5572 -5.4774 -5.4432 -5.4112 -2.8000 -2.7898 -0.5721 -0.5675 -0.4961 -0.4844 -0.4168 -0.4093 2.5559 2.5581 2.5610 2.5658 3.1984 3.2142 3.2787 3.2934 3.5851 3.5891 4.4569 4.4602 4.5130 4.5211 4.5454 4.5515 6.5801 6.5843 8.2525 8.2658 8.5220 8.5373 8.8780 8.8978 9.4382 9.4408 9.9361 9.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0854 0.0000 ( 8032 PWs) bands (ev): -22.2606 -22.2606 -22.1603 -22.1603 -21.9859 -21.9859 -21.9837 -21.9837 -15.8212 -15.8211 -12.4227 -12.4227 -12.4099 -12.4096 -12.3315 -12.3306 -7.2168 -7.2053 -7.1837 -7.1647 -6.9376 -6.8977 -6.7414 -6.7047 -6.4519 -6.4113 -6.3469 -6.2869 -6.0485 -5.9919 -5.9863 -5.9349 -5.8961 -5.8658 -5.7825 -5.7065 -5.5695 -5.4829 -5.4285 -5.4058 -2.9348 -2.9202 -0.6449 -0.6405 -0.5547 -0.5546 -0.5206 -0.5042 2.5126 2.5127 2.7426 2.7494 3.3059 3.3285 3.4712 3.4717 3.5932 3.6033 4.4702 4.4757 4.5208 4.5274 4.5599 4.5643 5.7172 5.7174 8.7508 8.7608 8.8819 8.8824 9.4470 9.4554 9.6540 9.6546 10.3027 10.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0854 0.2719 ( 7995 PWs) bands (ev): -22.2458 -22.2458 -22.1734 -22.1734 -22.0077 -22.0077 -21.9638 -21.9638 -15.8303 -15.8302 -12.4097 -12.4094 -12.4039 -12.4036 -12.3201 -12.3189 -7.2460 -7.2087 -7.1679 -7.1216 -6.9518 -6.9027 -6.7630 -6.7327 -6.4674 -6.4103 -6.2793 -6.2571 -6.0937 -6.0596 -5.9646 -5.9520 -5.9160 -5.8856 -5.8207 -5.7282 -5.5820 -5.4951 -5.4384 -5.4234 -2.8707 -2.8524 -0.5873 -0.5820 -0.5151 -0.5006 -0.4935 -0.4778 2.5538 2.5541 2.6500 2.6596 3.2592 3.2796 3.3183 3.3413 3.6205 3.6356 4.4793 4.4842 4.5252 4.5330 4.5648 4.5707 6.0418 6.0433 8.5690 8.5793 8.8186 8.8270 9.0958 9.1016 9.5813 9.5857 10.2430 10.2486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0854-0.5437 ( 8014 PWs) bands (ev): -22.2169 -22.2169 -22.2007 -22.2007 -22.0173 -22.0173 -21.9558 -21.9558 -15.8393 -15.8392 -12.4093 -12.4090 -12.3849 -12.3849 -12.3084 -12.3075 -7.2427 -7.2279 -7.1393 -7.1068 -6.9528 -6.9284 -6.8045 -6.7346 -6.4829 -6.3307 -6.2873 -6.2683 -6.1211 -6.0888 -5.9834 -5.9636 -5.9177 -5.9142 -5.7974 -5.7779 -5.5984 -5.5462 -5.4408 -5.4270 -2.8041 -2.7935 -0.5242 -0.5224 -0.5077 -0.4911 -0.4183 -0.4177 2.5695 2.5764 2.5973 2.5975 3.0953 3.0962 3.3300 3.3544 3.6330 3.6462 4.4457 4.4458 4.4935 4.4995 4.6440 4.6448 6.5020 6.5043 7.9047 7.9073 8.8732 8.8748 9.0814 9.0936 9.6145 9.6166 10.1090 10.1186 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 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 0.3827 0.2175 ( 8015 PWs) bands (ev): -22.1740 -22.1740 -22.1044 -22.1044 -22.0716 -22.0716 -22.0389 -22.0389 -15.8507 -15.8507 -12.4391 -12.4385 -12.4343 -12.4336 -12.3212 -12.3208 -7.1344 -7.1029 -7.0361 -7.0134 -6.9760 -6.9223 -6.8599 -6.8360 -6.4573 -6.3807 -6.3120 -6.2431 -6.2205 -6.1569 -6.0742 -6.0262 -5.8041 -5.7236 -5.6621 -5.5725 -5.5190 -5.4654 -5.4452 -5.4049 -2.8365 -2.8321 -0.6045 -0.6026 -0.5400 -0.5330 -0.4030 -0.3966 2.4579 2.4583 2.6058 2.6066 3.2234 3.2281 3.4229 3.4366 3.4705 3.4794 4.4105 4.4129 4.4230 4.4258 4.5637 4.5659 6.6439 6.6485 7.6049 7.6125 8.8354 8.8397 9.1433 9.1544 9.4232 9.4274 9.7075 9.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3827 0.4893 ( 8033 PWs) bands (ev): -22.1558 -22.1558 -22.1250 -22.1250 -22.0785 -22.0785 -22.0296 -22.0296 -15.8546 -15.8546 -12.4362 -12.4362 -12.4259 -12.4258 -12.3178 -12.3175 -7.1527 -7.1367 -7.0260 -7.0135 -6.9689 -6.9521 -6.8560 -6.8412 -6.4457 -6.4210 -6.3162 -6.2607 -6.1782 -6.1457 -6.1165 -6.0321 -5.7857 -5.7057 -5.6232 -5.5752 -5.5261 -5.5086 -5.4116 -5.3984 -2.8136 -2.8115 -0.5788 -0.5776 -0.5510 -0.5487 -0.4124 -0.4079 2.4770 2.4773 2.5895 2.5913 3.2763 3.2832 3.3427 3.3512 3.4700 3.4721 4.4135 4.4169 4.4495 4.4505 4.5433 4.5444 6.9746 6.9785 7.4131 7.4186 8.5339 8.5450 9.1774 9.1877 9.5090 9.5216 9.6563 9.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3827-0.3262 ( 8030 PWs) bands (ev): -22.1669 -22.1669 -22.1124 -22.1124 -22.0759 -22.0759 -22.0337 -22.0337 -15.8526 -15.8526 -12.4375 -12.4373 -12.4312 -12.4309 -12.3185 -12.3182 -7.1481 -7.1175 -7.0337 -7.0114 -6.9722 -6.9226 -6.8656 -6.8451 -6.4594 -6.3829 -6.3291 -6.2383 -6.2149 -6.1491 -6.0884 -6.0275 -5.7998 -5.7160 -5.6450 -5.5714 -5.5161 -5.4757 -5.4371 -5.4050 -2.8260 -2.8222 -0.6044 -0.6031 -0.5412 -0.5349 -0.3985 -0.3938 2.4672 2.4677 2.5935 2.5951 3.2285 3.2346 3.4058 3.4190 3.4727 3.4799 4.4084 4.4119 4.4325 4.4356 4.5568 4.5586 6.7847 6.7901 7.5096 7.5171 8.7663 8.7747 9.2089 9.2135 9.3358 9.3573 9.6500 9.6583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3827-0.0544 ( 8015 PWs) bands (ev): -22.1800 -22.1800 -22.0986 -22.0986 -22.0616 -22.0616 -22.0487 -22.0487 -15.8487 -15.8487 -12.4395 -12.4388 -12.4365 -12.4359 -12.3258 -12.3256 -7.1108 -7.0847 -7.0382 -7.0226 -6.9879 -6.9376 -6.8333 -6.8235 -6.4500 -6.3862 -6.2911 -6.2558 -6.2151 -6.1639 -6.0636 -6.0350 -5.7855 -5.7485 -5.6610 -5.5972 -5.5222 -5.4933 -5.4226 -5.3965 -2.8458 -2.8419 -0.5838 -0.5811 -0.5402 -0.5364 -0.4268 -0.4198 2.4483 2.4485 2.6256 2.6257 3.2496 3.2518 3.4205 3.4275 3.4511 3.4580 4.4067 4.4095 4.4327 4.4357 4.5635 4.5662 6.5198 6.5224 7.7231 7.7271 8.7467 8.7555 9.0714 9.0764 9.6542 9.6618 9.7606 9.7677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6595 0.3262 ( 8023 PWs) bands (ev): -22.1589 -22.1589 -22.1215 -22.1215 -22.0781 -22.0780 -22.0304 -22.0304 -15.8542 -15.8541 -12.4365 -12.4364 -12.4273 -12.4272 -12.3177 -12.3175 -7.1532 -7.1312 -7.0288 -7.0122 -6.9720 -6.9411 -6.8591 -6.8431 -6.4531 -6.4067 -6.3224 -6.2536 -6.1902 -6.1439 -6.1087 -6.0310 -5.7894 -5.7083 -5.6286 -5.5740 -5.5228 -5.5005 -5.4175 -5.4001 -2.8165 -2.8139 -0.5887 -0.5878 -0.5465 -0.5423 -0.4074 -0.4032 2.4749 2.4751 2.5895 2.5914 3.2565 3.2637 3.3661 3.3768 3.4703 3.4740 4.4112 4.4147 4.4458 4.4473 4.5469 4.5481 6.9262 6.9310 7.4356 7.4419 8.5954 8.6058 9.1860 9.1953 9.4552 9.4734 9.6505 9.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6595 0.5981 ( 8023 PWs) bands (ev): -22.1652 -22.1652 -22.1213 -22.1213 -22.0618 -22.0618 -22.0407 -22.0407 -15.8521 -15.8521 -12.4387 -12.4387 -12.4277 -12.4275 -12.3226 -12.3225 -7.1321 -7.1130 -7.0316 -7.0240 -6.9743 -6.9399 -6.8458 -6.8367 -6.4455 -6.3936 -6.2912 -6.2405 -6.2131 -6.1899 -6.0845 -6.0581 -5.7485 -5.7115 -5.6471 -5.6128 -5.5242 -5.4966 -5.4196 -5.4004 -2.8212 -2.8191 -0.5722 -0.5685 -0.5392 -0.5373 -0.4373 -0.4346 2.4687 2.4688 2.6156 2.6165 3.2788 3.2821 3.3740 3.3813 3.4216 3.4259 4.4066 4.4092 4.4667 4.4683 4.5412 4.5431 6.8207 6.8228 7.5046 7.5070 8.4684 8.4735 9.4541 9.4564 9.5956 9.6044 9.7173 9.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6595-0.2175 ( 8018 PWs) bands (ev): -22.1512 -22.1512 -22.1220 -22.1220 -22.0909 -22.0909 -22.0248 -22.0248 -15.8561 -15.8561 -12.4326 -12.4323 -12.4271 -12.4268 -12.3148 -12.3147 -7.1678 -7.1445 -7.0268 -7.0109 -6.9782 -6.9451 -6.8555 -6.8489 -6.4599 -6.4174 -6.3407 -6.2637 -6.1736 -6.1225 -6.1076 -6.0256 -5.7939 -5.7181 -5.6079 -5.5669 -5.5241 -5.5127 -5.4045 -5.3926 -2.8105 -2.8084 -0.5898 -0.5874 -0.5470 -0.5431 -0.4011 -0.3990 2.4807 2.4810 2.5717 2.5741 3.2643 3.2731 3.3668 3.3797 3.4693 3.4738 4.4205 4.4232 4.4392 4.4418 4.5407 4.5418 7.0517 7.0579 7.3836 7.3904 8.6152 8.6263 8.8947 8.9026 9.4850 9.4949 9.7233 9.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6595 0.0544 ( 8020 PWs) bands (ev): -22.1377 -22.1376 -22.1252 -22.1252 -22.1057 -22.1057 -22.0204 -22.0204 -15.8582 -15.8581 -12.4278 -12.4273 -12.4258 -12.4254 -12.3138 -12.3138 -7.1754 -7.1610 -7.0211 -7.0149 -6.9857 -6.9632 -6.8463 -6.8428 -6.4615 -6.4405 -6.3367 -6.2902 -6.1472 -6.1323 -6.0788 -6.0337 -5.7769 -5.7308 -5.5913 -5.5733 -5.5322 -5.5297 -5.3840 -5.3796 -2.8029 -2.8020 -0.5683 -0.5652 -0.5491 -0.5477 -0.4165 -0.4160 2.4866 2.4868 2.5623 2.5641 3.3083 3.3191 3.3495 3.3633 3.4400 3.4434 4.4336 4.4345 4.4470 4.4490 4.5237 4.5245 7.2346 7.2405 7.3299 7.3352 8.5142 8.5230 8.6002 8.6081 9.6849 9.6898 9.8084 9.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9363 0.4350 ( 7987 PWs) bands (ev): -22.2028 -22.2028 -22.1802 -22.1802 -22.0188 -22.0188 -21.9882 -21.9882 -15.8420 -15.8419 -12.4277 -12.4276 -12.3986 -12.3986 -12.3167 -12.3163 -7.1904 -7.1830 -7.1198 -7.0923 -6.9408 -6.9189 -6.8141 -6.7701 -6.4794 -6.4342 -6.2549 -6.2401 -6.1653 -6.1188 -6.0517 -6.0148 -5.8512 -5.7924 -5.7241 -5.6814 -5.5416 -5.5234 -5.4275 -5.4232 -2.8224 -2.8175 -0.5572 -0.5565 -0.4938 -0.4914 -0.4856 -0.4783 2.5376 2.5379 2.6137 2.6171 3.1760 3.1765 3.3942 3.4077 3.5480 3.5558 4.4231 4.4272 4.4887 4.4895 4.5956 4.5964 6.5467 6.5483 7.9518 7.9559 8.2889 8.2925 9.4438 9.4535 9.6159 9.6221 10.0525 10.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9363 0.7068 ( 8007 PWs) bands (ev): -22.2005 -22.2005 -22.1802 -22.1802 -22.0269 -22.0269 -21.9824 -21.9824 -15.8437 -15.8436 -12.4244 -12.4242 -12.3985 -12.3985 -12.3142 -12.3137 -7.2036 -7.1990 -7.1066 -7.0748 -6.9501 -6.9235 -6.8223 -6.7667 -6.4856 -6.4287 -6.2522 -6.2363 -6.1816 -6.1262 -6.0440 -6.0007 -5.8703 -5.7980 -5.7262 -5.6774 -5.5428 -5.5148 -5.4298 -5.4216 -2.8147 -2.8081 -0.5640 -0.5606 -0.4886 -0.4885 -0.4683 -0.4575 2.5443 2.5446 2.5978 2.6023 3.1794 3.1801 3.3550 3.3695 3.5667 3.5737 4.4374 4.4432 4.4815 4.4826 4.5910 4.5920 6.5796 6.5820 7.9726 7.9783 8.3483 8.3535 9.2939 9.3074 9.6036 9.6070 9.9869 9.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9363-0.1087 ( 8031 PWs) bands (ev): -22.1831 -22.1831 -22.1801 -22.1801 -22.0627 -22.0627 -21.9642 -21.9642 -15.8544 -15.8543 -12.4016 -12.4014 -12.3981 -12.3981 -12.2997 -12.2993 -7.2568 -7.2558 -7.0382 -7.0252 -6.9843 -6.9819 -6.8247 -6.8024 -6.4612 -6.4404 -6.2630 -6.2476 -6.1758 -6.1573 -6.0013 -5.9790 -5.9133 -5.8796 -5.7010 -5.6849 -5.5379 -5.5099 -5.4318 -5.4189 -2.7582 -2.7540 -0.5090 -0.5029 -0.4796 -0.4790 -0.4207 -0.4172 2.5048 2.5074 2.5876 2.5879 3.1981 3.1988 3.2224 3.2280 3.5884 3.5904 4.4413 4.4419 4.5300 4.5333 4.5561 4.5574 6.8612 6.8640 8.2301 8.2396 8.4406 8.4481 8.5815 8.5906 9.7129 9.7140 9.7529 9.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9363 0.1631 ( 8027 PWs) bands (ev): -22.1862 -22.1862 -22.1801 -22.1801 -22.0575 -22.0575 -21.9663 -21.9663 -15.8527 -15.8526 -12.4054 -12.4052 -12.3982 -12.3982 -12.3018 -12.3013 -7.2499 -7.2487 -7.0501 -7.0295 -6.9793 -6.9716 -6.8269 -6.7931 -6.4691 -6.4366 -6.2595 -6.2426 -6.1827 -6.1551 -6.0076 -5.9752 -5.9144 -5.8651 -5.7056 -5.6817 -5.5418 -5.5037 -5.4345 -5.4175 -2.7679 -2.7621 -0.5284 -0.5209 -0.4811 -0.4808 -0.4189 -0.4127 2.5181 2.5217 2.5806 2.5810 3.1968 3.1970 3.2375 3.2466 3.5879 3.5909 4.4462 4.4468 4.5174 4.5223 4.5615 4.5626 6.8039 6.8073 8.1628 8.1722 8.5633 8.5797 8.5949 8.5976 9.7009 9.7032 9.7232 9.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1709 0.0000 ( 8022 PWs) bands (ev): -22.2341 -22.2341 -22.1903 -22.1903 -21.9859 -21.9859 -21.9803 -21.9803 -15.8313 -15.8312 -12.4222 -12.4222 -12.3889 -12.3887 -12.3186 -12.3181 -7.2006 -7.1968 -7.1877 -7.1645 -6.9178 -6.8878 -6.7819 -6.7711 -6.4455 -6.3857 -6.3344 -6.2456 -6.0669 -6.0395 -5.9904 -5.9516 -5.9435 -5.9227 -5.7640 -5.7391 -5.5951 -5.5606 -5.4041 -5.3978 -2.8568 -2.8487 -0.5800 -0.5761 -0.5477 -0.5477 -0.4407 -0.4319 2.5623 2.5625 2.6473 2.6506 3.1134 3.1227 3.4802 3.4803 3.6143 3.6169 4.4326 4.4365 4.4773 4.4812 4.6482 4.6517 6.2609 6.2618 7.9130 7.9180 8.7260 8.7262 9.5146 9.5150 9.7437 9.7529 10.1557 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1709 0.2719 ( 8019 PWs) bands (ev): -22.2227 -22.2227 -22.1922 -22.1922 -22.0234 -22.0234 -21.9525 -21.9525 -15.8404 -15.8403 -12.4035 -12.4032 -12.3885 -12.3883 -12.3070 -12.3060 -7.2534 -7.2301 -7.1316 -7.0937 -6.9646 -6.9418 -6.7882 -6.7399 -6.4743 -6.3598 -6.2747 -6.2428 -6.1339 -6.1034 -5.9752 -5.9583 -5.9245 -5.9057 -5.8198 -5.7729 -5.5932 -5.5273 -5.4609 -5.4369 -2.7986 -2.7856 -0.5177 -0.5139 -0.4877 -0.4713 -0.4332 -0.4244 2.5566 2.5641 2.6009 2.6012 3.1296 3.1391 3.2751 3.2970 3.6341 3.6454 4.4423 4.4436 4.5261 4.5327 4.6195 4.6234 6.4555 6.4584 8.1259 8.1323 8.7869 8.7973 9.0545 9.0600 9.5778 9.5792 10.1030 10.1109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1709-0.5437 ( 8042 PWs) bands (ev): -22.2033 -22.2033 -22.2007 -22.2007 -22.0452 -22.0452 -21.9416 -21.9416 -15.8494 -15.8493 -12.3881 -12.3880 -12.3845 -12.3845 -12.2950 -12.2944 -7.2630 -7.2527 -7.0747 -7.0568 -7.0065 -7.0044 -6.7830 -6.7590 -6.4230 -6.3564 -6.2541 -6.2325 -6.1901 -6.1783 -5.9527 -5.9352 -5.9204 -5.8890 -5.8541 -5.8329 -5.5797 -5.5355 -5.5048 -5.4757 -2.7376 -2.7319 -0.4544 -0.4517 -0.4228 -0.4153 -0.4080 -0.4067 2.4763 2.4796 2.6415 2.6418 3.1134 3.1135 3.1487 3.1581 3.6457 3.6496 4.4093 4.4095 4.5843 4.5875 4.6146 4.6159 6.7258 6.7280 8.2211 8.2234 8.4012 8.4064 9.3551 9.3590 9.6901 9.6914 9.8488 9.8532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1059 0.1087 ( 8014 PWs) bands (ev): -22.2245 -22.2245 -22.1569 -22.1569 -22.0169 -22.0169 -21.9917 -21.9917 -15.8368 -15.8367 -12.4280 -12.4279 -12.4108 -12.4105 -12.3228 -12.3221 -7.1808 -7.1687 -7.1226 -7.0945 -6.9588 -6.8977 -6.7914 -6.7639 -6.4622 -6.4198 -6.3478 -6.1914 -6.1411 -6.1016 -6.0377 -5.9950 -5.8729 -5.8239 -5.7204 -5.6619 -5.5926 -5.4762 -5.4331 -5.3915 -2.8626 -2.8513 -0.6014 -0.5971 -0.5269 -0.5161 -0.4617 -0.4509 2.5112 2.5117 2.6540 2.6587 3.2248 3.2350 3.4051 3.4174 3.5455 3.5524 4.4338 4.4397 4.5131 4.5190 4.5537 4.5588 6.2068 6.2088 8.3162 8.3257 8.4996 8.5059 9.3817 9.3924 9.5253 9.5308 10.0493 10.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1059 0.3806 ( 8017 PWs) bands (ev): -22.2036 -22.2036 -22.1692 -22.1691 -22.0449 -22.0449 -21.9725 -21.9725 -15.8474 -15.8473 -12.4104 -12.4102 -12.4056 -12.4053 -12.3083 -12.3075 -7.2316 -7.2263 -7.0738 -7.0413 -6.9765 -6.9444 -6.8102 -6.7852 -6.4730 -6.4347 -6.2870 -6.2218 -6.1643 -6.1540 -6.0170 -5.9595 -5.9243 -5.8418 -5.7205 -5.6686 -5.5572 -5.4774 -5.4432 -5.4112 -2.8000 -2.7898 -0.5721 -0.5675 -0.4961 -0.4844 -0.4168 -0.4093 2.5559 2.5581 2.5610 2.5658 3.1984 3.2142 3.2787 3.2934 3.5851 3.5891 4.4569 4.4602 4.5130 4.5211 4.5454 4.5515 6.5801 6.5843 8.2525 8.2658 8.5220 8.5373 8.8780 8.8978 9.4382 9.4408 9.9361 9.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1059-0.4350 ( 8004 PWs) bands (ev): -22.1980 -22.1980 -22.1734 -22.1733 -22.0481 -22.0481 -21.9706 -21.9706 -15.8491 -15.8490 -12.4103 -12.4100 -12.4018 -12.4016 -12.3063 -12.3056 -7.2368 -7.2331 -7.0682 -7.0381 -6.9756 -6.9523 -6.8192 -6.7845 -6.4749 -6.4340 -6.2727 -6.2302 -6.1751 -6.1529 -6.0157 -5.9680 -5.9172 -5.8453 -5.7163 -5.6733 -5.5511 -5.4884 -5.4394 -5.4141 -2.7892 -2.7805 -0.5587 -0.5533 -0.4915 -0.4821 -0.4178 -0.4105 2.5464 2.5514 2.5655 2.5658 3.1941 3.2066 3.2671 3.2809 3.5861 3.5901 4.4540 4.4565 4.5073 4.5138 4.5573 4.5614 6.6608 6.6649 8.1877 8.1998 8.5158 8.5295 8.8163 8.8325 9.5126 9.5154 9.8733 9.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1059-0.1631 ( 8016 PWs) bands (ev): -22.2219 -22.2219 -22.1581 -22.1581 -22.0233 -22.0233 -21.9867 -21.9867 -15.8385 -15.8384 -12.4247 -12.4245 -12.4107 -12.4104 -12.3203 -12.3196 -7.1928 -7.1821 -7.1120 -7.0797 -6.9640 -6.9032 -6.7965 -6.7645 -6.4674 -6.4215 -6.3386 -6.1873 -6.1566 -6.1114 -6.0333 -5.9798 -5.8910 -5.8241 -5.7245 -5.6599 -5.5851 -5.4711 -5.4367 -5.3954 -2.8533 -2.8412 -0.6039 -0.6005 -0.5182 -0.5057 -0.4512 -0.4413 2.5183 2.5189 2.6385 2.6441 3.2203 3.2319 3.3728 3.3862 3.5628 3.5689 4.4461 4.4532 4.5051 4.5119 4.5512 4.5566 6.2565 6.2591 8.3008 8.3115 8.5503 8.5564 9.3000 9.3162 9.4518 9.4554 10.0510 10.0544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9860 ev ! total energy = -379.06042452 Ry Harris-Foulkes estimate = -379.06042452 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.99511793 Ry hartree contribution = 148.35081743 Ry xc contribution = -112.29258636 Ry ewald contribution = -175.12353765 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Rb4CO4.save init_run : 20.26s CPU 36.71s WALL ( 1 calls) electrons : 807.08s CPU 821.35s WALL ( 1 calls) Called by init_run: wfcinit : 13.42s CPU 13.82s WALL ( 1 calls) potinit : 0.54s CPU 2.62s WALL ( 1 calls) Called by electrons: c_bands : 694.78s CPU 705.38s WALL ( 21 calls) sum_band : 100.73s CPU 102.04s WALL ( 21 calls) v_of_rho : 0.57s CPU 2.19s WALL ( 22 calls) v_h : 0.03s CPU 0.05s WALL ( 22 calls) v_xc : 0.53s CPU 1.45s WALL ( 22 calls) newd : 10.27s CPU 10.39s WALL ( 22 calls) mix_rho : 0.82s CPU 1.77s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.07s CPU 1.51s WALL ( 2107 calls) cegterg : 672.38s CPU 682.60s WALL ( 1029 calls) Called by sum_band: sum_band:bec : 7.29s CPU 7.55s WALL ( 1029 calls) addusdens : 3.87s CPU 3.91s WALL ( 21 calls) Called by *egterg: h_psi : 392.21s CPU 395.62s WALL ( 4664 calls) s_psi : 35.83s CPU 35.99s WALL ( 4664 calls) g_psi : 0.61s CPU 0.63s WALL ( 3586 calls) cdiaghg : 156.79s CPU 156.21s WALL ( 4615 calls) cegterg:over : 42.78s CPU 41.87s WALL ( 3586 calls) cegterg:upda : 12.95s CPU 14.01s WALL ( 3586 calls) cegterg:last : 6.16s CPU 6.44s WALL ( 1029 calls) Called by h_psi: h_psi:vloc : 319.26s CPU 321.91s WALL ( 4664 calls) h_psi:vnl : 72.32s CPU 72.81s WALL ( 4664 calls) add_vuspsi : 28.23s CPU 29.74s WALL ( 4664 calls) General routines calbec : 60.72s CPU 59.61s WALL ( 5693 calls) fft : 1.53s CPU 2.71s WALL ( 666 calls) ffts : 0.11s CPU 0.11s WALL ( 172 calls) fftw : 360.24s CPU 362.21s WALL ( 970140 calls) interpolate : 0.35s CPU 0.37s WALL ( 172 calls) Parallel routines fft_scatter : 191.87s CPU 192.15s WALL ( 970978 calls) PWSCF : 14m 1.16s CPU 15m14.56s WALL This run was terminated on: 8:11:45 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=