Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:51:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 26 7 2079 910 137 Max 46 27 8 2086 927 146 Sum 2185 1263 361 99905 44095 6753 bravais-lattice index = 14 lattice parameter (alat) = 9.1886 a.u. unit-cell volume = 1014.3366 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.188557 celldm(2)= 1.000000 celldm(3)= 1.308208 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.033007 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.033007 0.999455 0.000000 ) a(3) = ( 0.000000 0.000000 1.308208 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.033025 -0.000000 ) b(2) = ( 0.000000 1.000545 -0.000000 ) b(3) = ( 0.000000 0.000000 0.764404 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4834966 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4997276 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6541042 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5165034 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4997276 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6541042 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 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 0.1911010), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3822021), wk = 0.0100000 k( 4) = ( 0.0000000 0.2001090 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2001090 0.1911010), wk = 0.0400000 k( 6) = ( 0.0000000 0.2001090 -0.3822021), wk = 0.0200000 k( 7) = ( 0.0000000 0.4002181 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4002181 0.1911010), wk = 0.0400000 k( 9) = ( 0.0000000 0.4002181 -0.3822021), wk = 0.0200000 k( 10) = ( 0.2000000 0.0066050 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0066050 0.1911010), wk = 0.0400000 k( 12) = ( 0.2000000 0.0066050 -0.3822021), wk = 0.0200000 k( 13) = ( 0.2000000 0.2067140 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2067140 0.1911010), wk = 0.0400000 k( 15) = ( 0.2000000 0.2067140 -0.3822021), wk = 0.0200000 k( 16) = ( 0.2000000 0.4068230 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4068230 0.1911010), wk = 0.0400000 k( 18) = ( 0.2000000 0.4068230 -0.3822021), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3936131 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3936131 0.1911010), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3936131 -0.3822021), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1935041 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1935041 0.1911010), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1935041 -0.3822021), wk = 0.0200000 k( 25) = ( 0.4000000 0.0132099 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0132099 0.1911010), wk = 0.0400000 k( 27) = ( 0.4000000 0.0132099 -0.3822021), wk = 0.0200000 k( 28) = ( 0.4000000 0.2133189 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2133189 0.1911010), wk = 0.0400000 k( 30) = ( 0.4000000 0.2133189 -0.3822021), wk = 0.0200000 k( 31) = ( 0.4000000 0.4134280 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4134280 0.1911010), wk = 0.0400000 k( 33) = ( 0.4000000 0.4134280 -0.3822021), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3870082 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3870082 0.1911010), wk = 0.0400000 k( 36) = ( 0.4000000 -0.3870082 -0.3822021), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1868991 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1868991 0.1911010), wk = 0.0400000 k( 39) = ( 0.4000000 -0.1868991 -0.3822021), 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: 99905 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 44095 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 244, 72) NL pseudopotentials 0.36 Mb ( 122, 192) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2081) G-vector shells 0.01 Mb ( 1063) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 244, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 59.92466, renormalised to 60.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 57.0 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 84.1 secs total energy = -364.49766709 Ry Harris-Foulkes estimate = -365.10910425 Ry estimated scf accuracy < 1.49937796 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 103.9 secs total energy = -364.76283193 Ry Harris-Foulkes estimate = -364.79394926 Ry estimated scf accuracy < 0.13560821 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 7.8 total cpu time spent up to now is 133.6 secs total energy = -364.76401344 Ry Harris-Foulkes estimate = -364.77570695 Ry estimated scf accuracy < 0.04680208 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-05, avg # of iterations = 2.5 total cpu time spent up to now is 150.1 secs total energy = -364.76675344 Ry Harris-Foulkes estimate = -364.76649076 Ry estimated scf accuracy < 0.00121968 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 8.0 total cpu time spent up to now is 193.0 secs total energy = -364.76846960 Ry Harris-Foulkes estimate = -364.76893378 Ry estimated scf accuracy < 0.00078829 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.7 total cpu time spent up to now is 214.1 secs total energy = -364.76867074 Ry Harris-Foulkes estimate = -364.76869336 Ry estimated scf accuracy < 0.00013348 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.7 total cpu time spent up to now is 235.9 secs total energy = -364.76871467 Ry Harris-Foulkes estimate = -364.76871576 Ry estimated scf accuracy < 0.00002698 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 253.9 secs total energy = -364.76871697 Ry Harris-Foulkes estimate = -364.76871928 Ry estimated scf accuracy < 0.00000795 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.2 total cpu time spent up to now is 272.9 secs total energy = -364.76871892 Ry Harris-Foulkes estimate = -364.76871878 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 298.7 secs total energy = -364.76871920 Ry Harris-Foulkes estimate = -364.76871904 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 317.1 secs total energy = -364.76871921 Ry Harris-Foulkes estimate = -364.76871921 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.2 total cpu time spent up to now is 335.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5485 PWs) bands (ev): -24.3042 -24.3042 -24.2065 -24.2065 -24.1382 -24.1382 -24.0966 -24.0966 -14.4634 -14.4634 -14.3108 -14.3108 -9.2975 -9.2975 -9.1044 -9.1044 -8.2118 -8.2118 -8.0795 -8.0795 -7.9957 -7.9957 -7.8812 -7.8812 -7.8183 -7.8183 -7.7272 -7.7272 -7.6836 -7.6836 -7.5540 -7.5540 -7.5183 -7.5183 -7.4127 -7.4127 -7.3843 -7.3843 -7.3423 -7.3423 0.2504 0.2504 0.4679 0.4679 1.5792 1.5792 1.9988 1.9988 2.0471 2.0471 2.2268 2.2268 4.5788 4.5788 4.9214 4.9214 4.9428 4.9428 4.9998 4.9998 7.9678 7.9678 8.4963 8.4963 8.5676 8.5676 10.3426 10.3426 10.6501 10.6501 10.7566 10.7566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1911 ( 5510 PWs) bands (ev): -24.2901 -24.2901 -24.2210 -24.2210 -24.1321 -24.1321 -24.1027 -24.1027 -14.4407 -14.4407 -14.3328 -14.3328 -9.2706 -9.2706 -9.1344 -9.1344 -8.1764 -8.1764 -8.1104 -8.1104 -8.0089 -8.0089 -7.9032 -7.9032 -7.7908 -7.7908 -7.7216 -7.7216 -7.6837 -7.6837 -7.5540 -7.5540 -7.5004 -7.5004 -7.4323 -7.4323 -7.3810 -7.3810 -7.3450 -7.3450 0.2917 0.2917 0.4456 0.4456 1.6643 1.6643 1.9958 1.9958 2.0282 2.0282 2.1196 2.1196 4.6288 4.6288 4.8855 4.8855 4.9413 4.9413 4.9913 4.9913 7.8801 7.8801 8.3089 8.3089 9.0262 9.0262 10.2002 10.2002 10.9174 10.9174 10.9700 10.9700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3822 ( 5494 PWs) bands (ev): -24.2558 -24.2558 -24.2558 -24.2558 -24.1174 -24.1174 -24.1174 -24.1174 -14.3864 -14.3864 -14.3864 -14.3864 -9.2039 -9.2039 -9.2039 -9.2039 -8.1399 -8.1399 -8.1399 -8.1399 -7.9649 -7.9649 -7.9649 -7.9649 -7.7784 -7.7784 -7.7784 -7.7784 -7.5839 -7.5839 -7.5839 -7.5839 -7.4751 -7.4751 -7.4751 -7.4751 -7.3608 -7.3608 -7.3608 -7.3608 0.3781 0.3781 0.3781 0.3781 1.8804 1.8804 1.8804 1.8804 2.0019 2.0019 2.0019 2.0019 4.7568 4.7568 4.7568 4.7568 4.9685 4.9685 4.9685 4.9685 7.9945 7.9945 7.9945 7.9945 9.7749 9.7749 9.7749 9.7749 11.3379 11.3379 11.3379 11.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001-0.0000 ( 5517 PWs) bands (ev): -24.2877 -24.2877 -24.1953 -24.1953 -24.1534 -24.1534 -24.1064 -24.1064 -14.4605 -14.4605 -14.3369 -14.3369 -9.3458 -9.3458 -9.1908 -9.1908 -8.1646 -8.1646 -8.0431 -8.0431 -7.9885 -7.9885 -7.8657 -7.8657 -7.7438 -7.7438 -7.7055 -7.7055 -7.6707 -7.6707 -7.5477 -7.5477 -7.5036 -7.5036 -7.4207 -7.4207 -7.4032 -7.4032 -7.3704 -7.3704 0.2860 0.2860 0.4623 0.4623 1.6665 1.6665 1.9680 1.9680 2.0049 2.0049 2.1850 2.1850 4.6320 4.6320 4.9118 4.9118 4.9339 4.9339 4.9670 4.9670 7.9292 7.9292 8.5855 8.5855 8.9297 8.9297 10.1661 10.1661 10.8607 10.8607 10.9396 10.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001 0.1911 ( 5507 PWs) bands (ev): -24.2744 -24.2744 -24.2091 -24.2091 -24.1465 -24.1465 -24.1133 -24.1133 -14.4421 -14.4421 -14.3547 -14.3547 -9.3247 -9.3247 -9.2153 -9.2153 -8.1492 -8.1492 -8.0399 -8.0399 -7.9844 -7.9844 -7.8502 -7.8502 -7.7615 -7.7615 -7.7120 -7.7120 -7.6779 -7.6779 -7.5526 -7.5526 -7.4966 -7.4966 -7.4511 -7.4511 -7.3856 -7.3856 -7.3650 -7.3650 0.3178 0.3178 0.4430 0.4430 1.7147 1.7147 1.9414 1.9414 1.9947 1.9947 2.1481 2.1481 4.6771 4.6771 4.8786 4.8786 4.9403 4.9403 4.9627 4.9627 7.9334 7.9334 8.4052 8.4052 9.2438 9.2438 10.1145 10.1145 11.0138 11.0138 11.0666 11.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2001-0.3822 ( 5506 PWs) bands (ev): -24.2419 -24.2419 -24.2419 -24.2419 -24.1299 -24.1299 -24.1299 -24.1299 -14.3983 -14.3983 -14.3979 -14.3979 -9.2774 -9.2774 -9.2659 -9.2659 -8.1255 -8.1255 -8.0616 -8.0616 -7.9302 -7.9302 -7.8687 -7.8687 -7.7841 -7.7841 -7.7634 -7.7634 -7.5919 -7.5919 -7.5917 -7.5917 -7.4990 -7.4990 -7.4643 -7.4643 -7.3836 -7.3836 -7.3604 -7.3604 0.3858 0.3858 0.3876 0.3876 1.8234 1.8234 1.8297 1.8297 2.0563 2.0563 2.0643 2.0643 4.7830 4.7830 4.7866 4.7866 4.9492 4.9492 4.9533 4.9533 8.0935 8.0935 8.0961 8.0961 9.8117 9.8117 9.8146 9.8146 11.2654 11.2654 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002-0.0000 ( 5507 PWs) bands (ev): -24.2451 -24.2451 -24.1937 -24.1937 -24.1668 -24.1668 -24.1328 -24.1328 -14.4411 -14.4411 -14.3938 -14.3938 -9.3941 -9.3941 -9.3354 -9.3354 -8.0728 -8.0728 -8.0048 -8.0048 -7.9225 -7.9225 -7.8233 -7.8233 -7.7749 -7.7749 -7.6775 -7.6775 -7.6019 -7.6019 -7.5654 -7.5654 -7.5055 -7.5055 -7.4321 -7.4321 -7.3991 -7.3991 -7.3795 -7.3795 0.3751 0.3751 0.4409 0.4409 1.8339 1.8339 1.9074 1.9074 1.9555 1.9555 2.0661 2.0661 4.7578 4.7578 4.8725 4.8725 4.9005 4.9005 4.9111 4.9111 8.1812 8.1812 8.4954 8.4954 9.5216 9.5216 9.8583 9.8583 11.0701 11.0701 11.5434 11.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002 0.1911 ( 5516 PWs) bands (ev): -24.2338 -24.2338 -24.1851 -24.1851 -24.1782 -24.1782 -24.1418 -24.1418 -14.4339 -14.4339 -14.4005 -14.4005 -9.3877 -9.3877 -9.3455 -9.3455 -8.0479 -8.0479 -7.9744 -7.9744 -7.9299 -7.9299 -7.8207 -7.8207 -7.7756 -7.7756 -7.6785 -7.6785 -7.6200 -7.6200 -7.5650 -7.5650 -7.4965 -7.4965 -7.4549 -7.4549 -7.4045 -7.4045 -7.3905 -7.3905 0.3861 0.3861 0.4330 0.4330 1.7775 1.7775 1.8348 1.8348 2.0356 2.0356 2.1180 2.1180 4.7796 4.7796 4.8454 4.8454 4.9181 4.9181 4.9350 4.9350 8.1849 8.1849 8.4155 8.4155 9.6011 9.6011 9.8618 9.8618 11.0598 11.0598 11.4630 11.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4002-0.3822 ( 5520 PWs) bands (ev): -24.2063 -24.2063 -24.2063 -24.2063 -24.1633 -24.1633 -24.1633 -24.1633 -14.4173 -14.4173 -14.4167 -14.4167 -9.3746 -9.3746 -9.3621 -9.3621 -8.0083 -8.0083 -7.9926 -7.9926 -7.8818 -7.8818 -7.8553 -7.8553 -7.7107 -7.7107 -7.7091 -7.7091 -7.6193 -7.6193 -7.6131 -7.6131 -7.4895 -7.4895 -7.4752 -7.4752 -7.4054 -7.4054 -7.3978 -7.3978 0.4095 0.4095 0.4128 0.4128 1.7600 1.7600 1.7673 1.7673 2.1154 2.1154 2.1261 2.1261 4.8108 4.8108 4.8207 4.8207 4.9361 4.9361 4.9471 4.9471 8.2564 8.2564 8.2611 8.2611 9.7906 9.7906 9.7946 9.7946 11.1615 11.1615 11.1629 11.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0066-0.0000 ( 5517 PWs) bands (ev): -24.2877 -24.2877 -24.1953 -24.1953 -24.1534 -24.1534 -24.1064 -24.1064 -14.4605 -14.4605 -14.3369 -14.3369 -9.3458 -9.3458 -9.1908 -9.1908 -8.1646 -8.1646 -8.0431 -8.0431 -7.9885 -7.9885 -7.8657 -7.8657 -7.7438 -7.7438 -7.7055 -7.7055 -7.6707 -7.6707 -7.5477 -7.5477 -7.5036 -7.5036 -7.4207 -7.4207 -7.4032 -7.4032 -7.3704 -7.3704 0.2860 0.2860 0.4623 0.4623 1.6665 1.6665 1.9680 1.9680 2.0049 2.0049 2.1850 2.1850 4.6320 4.6320 4.9118 4.9118 4.9339 4.9339 4.9670 4.9670 7.9292 7.9292 8.5855 8.5855 8.9297 8.9297 10.1661 10.1661 10.8607 10.8607 10.9396 10.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0066 0.1911 ( 5507 PWs) bands (ev): -24.2744 -24.2744 -24.2091 -24.2091 -24.1465 -24.1465 -24.1133 -24.1133 -14.4421 -14.4421 -14.3547 -14.3547 -9.3247 -9.3247 -9.2153 -9.2153 -8.1492 -8.1492 -8.0399 -8.0399 -7.9844 -7.9844 -7.8502 -7.8502 -7.7615 -7.7615 -7.7120 -7.7120 -7.6779 -7.6779 -7.5526 -7.5526 -7.4966 -7.4966 -7.4511 -7.4511 -7.3856 -7.3856 -7.3650 -7.3650 0.3178 0.3178 0.4430 0.4430 1.7147 1.7147 1.9414 1.9414 1.9947 1.9947 2.1481 2.1481 4.6771 4.6771 4.8786 4.8786 4.9403 4.9403 4.9627 4.9627 7.9334 7.9334 8.4052 8.4052 9.2438 9.2438 10.1145 10.1145 11.0138 11.0138 11.0666 11.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0066-0.3822 ( 5506 PWs) bands (ev): -24.2419 -24.2419 -24.2419 -24.2419 -24.1299 -24.1299 -24.1299 -24.1299 -14.3983 -14.3983 -14.3979 -14.3979 -9.2774 -9.2774 -9.2659 -9.2659 -8.1255 -8.1255 -8.0616 -8.0616 -7.9302 -7.9302 -7.8687 -7.8687 -7.7841 -7.7841 -7.7634 -7.7634 -7.5919 -7.5919 -7.5917 -7.5917 -7.4990 -7.4990 -7.4643 -7.4643 -7.3836 -7.3836 -7.3604 -7.3604 0.3858 0.3858 0.3876 0.3876 1.8234 1.8234 1.8297 1.8297 2.0563 2.0563 2.0643 2.0643 4.7830 4.7830 4.7866 4.7866 4.9492 4.9492 4.9533 4.9533 8.0935 8.0935 8.0961 8.0961 9.8117 9.8117 9.8146 9.8146 11.2654 11.2654 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2067-0.0000 ( 5540 PWs) bands (ev): -24.2717 -24.2717 -24.1802 -24.1802 -24.1649 -24.1649 -24.1232 -24.1232 -14.4459 -14.4459 -14.3753 -14.3753 -9.4109 -9.4109 -9.2479 -9.2479 -8.1763 -8.1763 -8.0105 -8.0105 -7.9689 -7.9689 -7.7871 -7.7871 -7.7768 -7.7768 -7.6712 -7.6712 -7.5711 -7.5711 -7.5634 -7.5634 -7.5024 -7.5024 -7.4619 -7.4619 -7.4015 -7.4015 -7.3566 -7.3566 0.3124 0.3124 0.4648 0.4648 1.8096 1.8096 1.8500 1.8500 2.0342 2.0342 2.0796 2.0796 4.6019 4.6019 4.8635 4.8635 4.9632 4.9632 4.9909 4.9909 8.5281 8.5281 8.6445 8.6445 8.6793 8.6793 10.1379 10.1379 10.5868 10.5868 11.0764 11.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2067 0.1911 ( 5537 PWs) bands (ev): -24.2586 -24.2586 -24.1938 -24.1938 -24.1588 -24.1588 -24.1293 -24.1293 -14.4352 -14.4352 -14.3853 -14.3853 -9.3946 -9.3946 -9.2809 -9.2809 -8.1329 -8.1329 -7.9910 -7.9910 -7.9389 -7.9389 -7.7983 -7.7983 -7.7511 -7.7511 -7.6837 -7.6837 -7.6166 -7.6166 -7.5815 -7.5815 -7.5290 -7.5290 -7.4503 -7.4503 -7.4097 -7.4097 -7.3517 -7.3517 0.3391 0.3391 0.4472 0.4472 1.7849 1.7849 1.8024 1.8024 2.0708 2.0708 2.1164 2.1164 4.6601 4.6601 4.8773 4.8773 4.9083 4.9083 4.9814 4.9814 8.2632 8.2632 8.5522 8.5522 9.1923 9.1923 10.0446 10.0446 10.6002 10.6002 11.1512 11.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2067-0.3822 ( 5524 PWs) bands (ev): -24.2264 -24.2264 -24.2264 -24.2264 -24.1440 -24.1440 -24.1440 -24.1440 -14.4102 -14.4102 -14.4096 -14.4096 -9.3534 -9.3534 -9.3380 -9.3380 -8.0691 -8.0691 -7.9895 -7.9895 -7.8687 -7.8687 -7.8392 -7.8392 -7.7510 -7.7510 -7.7238 -7.7238 -7.6190 -7.6190 -7.6086 -7.6086 -7.5204 -7.5204 -7.4607 -7.4607 -7.4071 -7.4071 -7.3653 -7.3653 0.3963 0.3963 0.3991 0.3991 1.7615 1.7615 1.7686 1.7686 2.1176 2.1176 2.1275 2.1275 4.7914 4.7914 4.7968 4.7968 4.9193 4.9193 4.9254 4.9254 8.3141 8.3141 8.3188 8.3188 9.7548 9.7548 9.7613 9.7613 10.8413 10.8413 10.8419 10.8419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4068-0.0000 ( 5527 PWs) bands (ev): -24.2355 -24.2355 -24.1977 -24.1977 -24.1529 -24.1529 -24.1487 -24.1487 -14.4347 -14.4347 -14.4252 -14.4252 -9.4882 -9.4882 -9.3706 -9.3706 -8.1543 -8.1543 -7.9575 -7.9575 -7.9086 -7.9086 -7.8556 -7.8556 -7.7267 -7.7267 -7.6929 -7.6929 -7.5371 -7.5371 -7.5199 -7.5199 -7.4475 -7.4475 -7.4215 -7.4215 -7.3770 -7.3770 -7.3429 -7.3429 0.3831 0.3831 0.4472 0.4472 1.7159 1.7159 1.9208 1.9208 2.0162 2.0162 2.0624 2.0624 4.6556 4.6556 4.7765 4.7765 4.9793 4.9793 5.0014 5.0014 8.3739 8.3739 8.6797 8.6797 9.3451 9.3451 9.8975 9.8975 10.5212 10.5212 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4068 0.1911 ( 5518 PWs) bands (ev): -24.2236 -24.2236 -24.1906 -24.1906 -24.1652 -24.1652 -24.1558 -24.1558 -14.4333 -14.4333 -14.4266 -14.4266 -9.4792 -9.4792 -9.3965 -9.3965 -8.0908 -8.0908 -7.9486 -7.9486 -7.8764 -7.8764 -7.8277 -7.8277 -7.7358 -7.7358 -7.6823 -7.6823 -7.5738 -7.5738 -7.5260 -7.5260 -7.4792 -7.4792 -7.4404 -7.4404 -7.3966 -7.3966 -7.3529 -7.3529 0.3924 0.3924 0.4382 0.4382 1.7055 1.7055 1.8827 1.8827 2.0146 2.0146 2.1288 2.1288 4.7130 4.7130 4.8089 4.8089 4.9189 4.9189 4.9965 4.9965 8.3656 8.3656 8.6163 8.6163 9.4260 9.4260 9.7708 9.7708 10.5769 10.5769 11.5895 11.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4068-0.3822 ( 5540 PWs) bands (ev): -24.1946 -24.1946 -24.1946 -24.1946 -24.1731 -24.1731 -24.1731 -24.1731 -14.4301 -14.4301 -14.4296 -14.4296 -9.4516 -9.4516 -9.4407 -9.4407 -7.9648 -7.9648 -7.9634 -7.9634 -7.8775 -7.8775 -7.8256 -7.8256 -7.7004 -7.7004 -7.6822 -7.6822 -7.5906 -7.5906 -7.5736 -7.5736 -7.5062 -7.5062 -7.4582 -7.4582 -7.3938 -7.3938 -7.3841 -7.3841 0.4139 0.4139 0.4171 0.4171 1.7539 1.7539 1.7621 1.7621 2.1101 2.1101 2.1217 2.1217 4.8194 4.8194 4.8299 4.8299 4.9000 4.9000 4.9112 4.9112 8.4523 8.4523 8.4575 8.4575 9.5732 9.5732 9.5778 9.5778 10.9614 10.9614 10.9630 10.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936 0.0000 ( 5523 PWs) bands (ev): -24.2408 -24.2408 -24.1946 -24.1946 -24.1746 -24.1746 -24.1245 -24.1245 -14.4732 -14.4732 -14.3871 -14.3871 -9.4491 -9.4491 -9.4230 -9.4230 -8.1523 -8.1523 -8.0193 -8.0193 -7.8699 -7.8699 -7.8249 -7.8249 -7.7648 -7.7648 -7.6314 -7.6314 -7.5641 -7.5641 -7.5318 -7.5318 -7.4700 -7.4700 -7.3957 -7.3957 -7.3651 -7.3651 -7.3313 -7.3313 0.3898 0.3898 0.4352 0.4352 1.7191 1.7191 1.7657 1.7657 2.0801 2.0801 2.1710 2.1710 4.7541 4.7541 4.7784 4.7784 4.9045 4.9045 5.0011 5.0011 7.9449 7.9449 8.7452 8.7452 9.5922 9.5922 9.7367 9.7367 11.1025 11.1025 11.4353 11.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936 0.1911 ( 5513 PWs) bands (ev): -24.2312 -24.2312 -24.1852 -24.1852 -24.1836 -24.1836 -24.1348 -24.1348 -14.4608 -14.4608 -14.3999 -14.3999 -9.4522 -9.4522 -9.4269 -9.4269 -8.1084 -8.1084 -7.9897 -7.9897 -7.8743 -7.8743 -7.8141 -7.8141 -7.7600 -7.7600 -7.6423 -7.6423 -7.5706 -7.5706 -7.5210 -7.5210 -7.4802 -7.4802 -7.4368 -7.4368 -7.3738 -7.3738 -7.3473 -7.3473 0.3941 0.3941 0.4276 0.4276 1.7235 1.7235 1.8679 1.8679 1.9928 1.9928 2.1541 2.1541 4.7780 4.7780 4.8240 4.8240 4.8941 4.8941 4.9788 4.9788 8.0531 8.0531 8.6051 8.6051 9.4582 9.4582 9.7396 9.7396 11.2050 11.2050 11.5927 11.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3936-0.3822 ( 5536 PWs) bands (ev): -24.2079 -24.2079 -24.2079 -24.2079 -24.1597 -24.1597 -24.1597 -24.1597 -14.4307 -14.4307 -14.4303 -14.4303 -9.4463 -9.4463 -9.4400 -9.4400 -8.0187 -8.0187 -8.0144 -8.0144 -7.8425 -7.8425 -7.8212 -7.8212 -7.7143 -7.7143 -7.7106 -7.7106 -7.5602 -7.5602 -7.5379 -7.5379 -7.4854 -7.4854 -7.4593 -7.4593 -7.3812 -7.3812 -7.3707 -7.3707 0.4082 0.4082 0.4102 0.4102 1.8191 1.8191 1.8277 1.8277 2.0416 2.0416 2.0524 2.0524 4.8371 4.8371 4.8476 4.8476 4.9079 4.9079 4.9191 4.9191 8.3054 8.3054 8.3083 8.3083 9.5405 9.5405 9.5421 9.5421 11.5035 11.5035 11.5066 11.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1935-0.0000 ( 5515 PWs) bands (ev): -24.2758 -24.2758 -24.1927 -24.1927 -24.1643 -24.1643 -24.1067 -24.1067 -14.4757 -14.4757 -14.3460 -14.3460 -9.3879 -9.3879 -9.2971 -9.2971 -8.1866 -8.1866 -7.9784 -7.9784 -7.9068 -7.9068 -7.8339 -7.8339 -7.7741 -7.7741 -7.7373 -7.7373 -7.6527 -7.6527 -7.5244 -7.5244 -7.4865 -7.4865 -7.4273 -7.4273 -7.3831 -7.3831 -7.3175 -7.3175 0.3149 0.3149 0.4510 0.4510 1.6648 1.6648 1.8427 1.8427 2.0812 2.0812 2.2242 2.2242 4.7497 4.7497 4.8381 4.8381 4.8598 4.8598 5.0135 5.0135 7.6588 7.6588 8.7013 8.7013 9.3999 9.3999 9.8749 9.8749 11.0732 11.0732 11.2810 11.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1935 0.1911 ( 5500 PWs) bands (ev): -24.2637 -24.2637 -24.2050 -24.2050 -24.1559 -24.1559 -24.1152 -24.1152 -14.4568 -14.4568 -14.3650 -14.3650 -9.3741 -9.3741 -9.3087 -9.3087 -8.1578 -8.1578 -7.9906 -7.9906 -7.9169 -7.9169 -7.8426 -7.8426 -7.7784 -7.7784 -7.7002 -7.7002 -7.6708 -7.6708 -7.5011 -7.5011 -7.4944 -7.4944 -7.4502 -7.4502 -7.3803 -7.3803 -7.3294 -7.3294 0.3365 0.3365 0.4339 0.4339 1.7384 1.7384 1.8751 1.8751 2.0437 2.0437 2.1311 2.1311 4.7705 4.7705 4.8523 4.8523 4.8742 4.8742 4.9915 4.9915 7.7880 7.7880 8.4945 8.4945 9.4499 9.4499 9.9027 9.9027 11.2196 11.2196 11.4171 11.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1935-0.3822 ( 5518 PWs) bands (ev): -24.2345 -24.2345 -24.2345 -24.2345 -24.1356 -24.1356 -24.1356 -24.1356 -14.4109 -14.4109 -14.4109 -14.4109 -9.3404 -9.3404 -9.3404 -9.3404 -8.0732 -8.0732 -8.0732 -8.0732 -7.8912 -7.8912 -7.8912 -7.8912 -7.7368 -7.7368 -7.7368 -7.7368 -7.5765 -7.5765 -7.5765 -7.5765 -7.4728 -7.4728 -7.4728 -7.4728 -7.3580 -7.3580 -7.3580 -7.3580 0.3874 0.3874 0.3874 0.3874 1.9237 1.9237 1.9237 1.9237 1.9585 1.9585 1.9585 1.9585 4.8236 4.8236 4.8236 4.8236 4.9344 4.9344 4.9344 4.9344 8.1010 8.1010 8.1010 8.1010 9.7141 9.7141 9.7141 9.7141 11.5545 11.5545 11.5545 11.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0132-0.0000 ( 5507 PWs) bands (ev): -24.2451 -24.2451 -24.1937 -24.1937 -24.1668 -24.1668 -24.1328 -24.1328 -14.4411 -14.4411 -14.3938 -14.3938 -9.3941 -9.3941 -9.3354 -9.3354 -8.0728 -8.0728 -8.0048 -8.0048 -7.9225 -7.9225 -7.8233 -7.8233 -7.7749 -7.7749 -7.6775 -7.6775 -7.6019 -7.6019 -7.5654 -7.5654 -7.5055 -7.5055 -7.4321 -7.4321 -7.3991 -7.3991 -7.3795 -7.3795 0.3751 0.3751 0.4409 0.4409 1.8339 1.8339 1.9074 1.9074 1.9555 1.9555 2.0661 2.0661 4.7578 4.7578 4.8725 4.8725 4.9005 4.9005 4.9111 4.9111 8.1812 8.1812 8.4954 8.4954 9.5216 9.5216 9.8583 9.8583 11.0701 11.0701 11.5434 11.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0132 0.1911 ( 5516 PWs) bands (ev): -24.2338 -24.2338 -24.1851 -24.1851 -24.1782 -24.1782 -24.1418 -24.1418 -14.4339 -14.4339 -14.4005 -14.4005 -9.3877 -9.3877 -9.3455 -9.3455 -8.0479 -8.0479 -7.9744 -7.9744 -7.9299 -7.9299 -7.8207 -7.8207 -7.7756 -7.7756 -7.6785 -7.6785 -7.6200 -7.6200 -7.5650 -7.5650 -7.4965 -7.4965 -7.4549 -7.4549 -7.4045 -7.4045 -7.3905 -7.3905 0.3861 0.3861 0.4330 0.4330 1.7775 1.7775 1.8348 1.8348 2.0356 2.0356 2.1180 2.1180 4.7796 4.7796 4.8454 4.8454 4.9181 4.9181 4.9350 4.9350 8.1849 8.1849 8.4155 8.4155 9.6011 9.6011 9.8618 9.8618 11.0598 11.0598 11.4630 11.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0132-0.3822 ( 5520 PWs) bands (ev): -24.2063 -24.2063 -24.2063 -24.2063 -24.1633 -24.1633 -24.1633 -24.1633 -14.4173 -14.4173 -14.4167 -14.4167 -9.3746 -9.3746 -9.3621 -9.3621 -8.0083 -8.0083 -7.9926 -7.9926 -7.8818 -7.8818 -7.8553 -7.8553 -7.7107 -7.7107 -7.7091 -7.7091 -7.6193 -7.6193 -7.6131 -7.6131 -7.4895 -7.4895 -7.4752 -7.4752 -7.4054 -7.4054 -7.3978 -7.3978 0.4095 0.4095 0.4128 0.4128 1.7600 1.7600 1.7673 1.7673 2.1154 2.1154 2.1261 2.1261 4.8108 4.8108 4.8207 4.8207 4.9361 4.9361 4.9471 4.9471 8.2564 8.2564 8.2611 8.2611 9.7906 9.7906 9.7946 9.7946 11.1615 11.1615 11.1629 11.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2133-0.0000 ( 5527 PWs) bands (ev): -24.2355 -24.2355 -24.1977 -24.1977 -24.1529 -24.1529 -24.1487 -24.1487 -14.4347 -14.4347 -14.4252 -14.4252 -9.4882 -9.4882 -9.3706 -9.3706 -8.1543 -8.1543 -7.9575 -7.9575 -7.9086 -7.9086 -7.8556 -7.8556 -7.7267 -7.7267 -7.6929 -7.6929 -7.5371 -7.5371 -7.5199 -7.5199 -7.4475 -7.4475 -7.4215 -7.4215 -7.3770 -7.3770 -7.3429 -7.3429 0.3831 0.3831 0.4472 0.4472 1.7159 1.7159 1.9208 1.9208 2.0162 2.0162 2.0624 2.0624 4.6556 4.6556 4.7765 4.7765 4.9793 4.9793 5.0014 5.0014 8.3739 8.3739 8.6797 8.6797 9.3451 9.3451 9.8975 9.8975 10.5212 10.5212 11.6214 11.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2133 0.1911 ( 5518 PWs) bands (ev): -24.2236 -24.2236 -24.1906 -24.1906 -24.1652 -24.1652 -24.1558 -24.1558 -14.4333 -14.4333 -14.4266 -14.4266 -9.4792 -9.4792 -9.3965 -9.3965 -8.0908 -8.0908 -7.9486 -7.9486 -7.8764 -7.8764 -7.8277 -7.8277 -7.7358 -7.7358 -7.6823 -7.6823 -7.5738 -7.5738 -7.5260 -7.5260 -7.4792 -7.4792 -7.4404 -7.4404 -7.3966 -7.3966 -7.3529 -7.3529 0.3924 0.3924 0.4382 0.4382 1.7055 1.7055 1.8827 1.8827 2.0146 2.0146 2.1288 2.1288 4.7130 4.7130 4.8089 4.8089 4.9189 4.9189 4.9965 4.9965 8.3656 8.3656 8.6163 8.6163 9.4260 9.4260 9.7708 9.7708 10.5769 10.5769 11.5895 11.5896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2133-0.3822 ( 5540 PWs) bands (ev): -24.1946 -24.1946 -24.1946 -24.1946 -24.1731 -24.1731 -24.1731 -24.1731 -14.4301 -14.4301 -14.4296 -14.4296 -9.4516 -9.4516 -9.4407 -9.4407 -7.9648 -7.9648 -7.9634 -7.9634 -7.8775 -7.8775 -7.8256 -7.8256 -7.7004 -7.7004 -7.6822 -7.6822 -7.5906 -7.5906 -7.5736 -7.5736 -7.5062 -7.5062 -7.4582 -7.4582 -7.3938 -7.3938 -7.3841 -7.3841 0.4139 0.4139 0.4171 0.4171 1.7539 1.7539 1.7621 1.7621 2.1101 2.1101 2.1217 2.1217 4.8194 4.8194 4.8299 4.8299 4.9000 4.9000 4.9112 4.9112 8.4523 8.4523 8.4575 8.4575 9.5732 9.5732 9.5778 9.5778 10.9614 10.9614 10.9630 10.9630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4134-0.0000 ( 5520 PWs) bands (ev): -24.2183 -24.2183 -24.2076 -24.2076 -24.1655 -24.1655 -24.1372 -24.1372 -14.4817 -14.4817 -14.4190 -14.4190 -9.5974 -9.5974 -9.4592 -9.4592 -8.1721 -8.1721 -8.0266 -8.0266 -7.9672 -7.9672 -7.8994 -7.8994 -7.6518 -7.6518 -7.5877 -7.5877 -7.4658 -7.4658 -7.4387 -7.4387 -7.3982 -7.3982 -7.3764 -7.3764 -7.3276 -7.3276 -7.2812 -7.2812 0.4196 0.4196 0.4438 0.4438 1.5528 1.5528 1.8177 1.8177 2.1159 2.1159 2.1590 2.1590 4.6165 4.6165 4.6763 4.6763 5.0156 5.0156 5.0735 5.0735 8.3934 8.3934 8.8499 8.8499 9.3562 9.3562 9.6861 9.6861 10.5947 10.5947 11.6742 11.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4134 0.1911 ( 5533 PWs) bands (ev): -24.2067 -24.2067 -24.2013 -24.2013 -24.1717 -24.1717 -24.1492 -24.1492 -14.4729 -14.4729 -14.4287 -14.4287 -9.5898 -9.5898 -9.4935 -9.4935 -8.0987 -8.0987 -7.9843 -7.9843 -7.9042 -7.9042 -7.8558 -7.8558 -7.6822 -7.6822 -7.6139 -7.6139 -7.4961 -7.4961 -7.4648 -7.4648 -7.4232 -7.4232 -7.3940 -7.3940 -7.3457 -7.3457 -7.3139 -7.3139 0.4200 0.4200 0.4376 0.4376 1.6229 1.6229 1.8912 1.8912 1.9960 1.9960 2.1566 2.1566 4.6954 4.6954 4.7246 4.7246 4.9559 4.9559 5.0321 5.0321 8.4624 8.4624 8.7876 8.7876 9.2442 9.2442 9.4776 9.4776 10.7592 10.7592 11.6133 11.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4134-0.3822 ( 5546 PWs) bands (ev): -24.1867 -24.1867 -24.1867 -24.1867 -24.1779 -24.1779 -24.1779 -24.1779 -14.4514 -14.4514 -14.4510 -14.4510 -9.5572 -9.5572 -9.5519 -9.5519 -7.9707 -7.9707 -7.9593 -7.9593 -7.8270 -7.8270 -7.7910 -7.7910 -7.7094 -7.7094 -7.7037 -7.7037 -7.5397 -7.5397 -7.5295 -7.5295 -7.4185 -7.4185 -7.3943 -7.3943 -7.3594 -7.3594 -7.3590 -7.3590 0.4249 0.4249 0.4269 0.4269 1.7928 1.7928 1.8019 1.8019 2.0411 2.0411 2.0523 2.0523 4.8277 4.8277 4.8342 4.8342 4.8826 4.8826 4.8895 4.8895 8.6260 8.6260 8.6294 8.6294 9.2156 9.2156 9.2178 9.2178 11.2283 11.2283 11.2316 11.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870 0.0000 ( 5526 PWs) bands (ev): -24.2248 -24.2248 -24.2027 -24.2027 -24.1745 -24.1745 -24.1262 -24.1262 -14.4965 -14.4965 -14.4045 -14.4045 -9.5823 -9.5823 -9.4812 -9.4812 -8.1798 -8.1798 -8.0676 -8.0676 -7.9416 -7.9416 -7.8767 -7.8767 -7.6521 -7.6521 -7.5677 -7.5677 -7.4904 -7.4904 -7.4244 -7.4244 -7.4150 -7.4150 -7.3703 -7.3703 -7.3115 -7.3115 -7.2842 -7.2842 0.4212 0.4212 0.4401 0.4401 1.5558 1.5558 1.7556 1.7556 2.1270 2.1270 2.2173 2.2173 4.6549 4.6549 4.6813 4.6813 5.0192 5.0192 5.0426 5.0426 8.1607 8.1607 8.8525 8.8525 9.3752 9.3752 9.6930 9.6930 10.9431 10.9431 11.5343 11.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870 0.1911 ( 5525 PWs) bands (ev): -24.2175 -24.2175 -24.1916 -24.1916 -24.1819 -24.1819 -24.1376 -24.1376 -14.4835 -14.4835 -14.4185 -14.4185 -9.5786 -9.5786 -9.5062 -9.5062 -8.1130 -8.1130 -8.0198 -8.0198 -7.8985 -7.8985 -7.8365 -7.8365 -7.6747 -7.6747 -7.6067 -7.6067 -7.4784 -7.4784 -7.4682 -7.4682 -7.4383 -7.4383 -7.4000 -7.4000 -7.3283 -7.3283 -7.3075 -7.3075 0.4193 0.4193 0.4333 0.4333 1.6498 1.6498 1.8209 1.8209 2.0528 2.0528 2.1460 2.1460 4.7196 4.7196 4.7369 4.7369 4.9682 4.9682 5.0066 5.0066 8.2687 8.2687 8.7601 8.7601 9.2305 9.2305 9.5009 9.5009 11.1703 11.1703 11.6550 11.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3870-0.3822 ( 5558 PWs) bands (ev): -24.1997 -24.1997 -24.1997 -24.1997 -24.1648 -24.1648 -24.1648 -24.1648 -14.4516 -14.4516 -14.4516 -14.4516 -9.5530 -9.5530 -9.5530 -9.5530 -7.9949 -7.9949 -7.9949 -7.9949 -7.8052 -7.8052 -7.8052 -7.8052 -7.7057 -7.7057 -7.7057 -7.7057 -7.5057 -7.5057 -7.5057 -7.5057 -7.4309 -7.4309 -7.4309 -7.4309 -7.3369 -7.3369 -7.3369 -7.3369 0.4220 0.4220 0.4220 0.4220 1.8610 1.8610 1.8610 1.8610 1.9807 1.9807 1.9807 1.9807 4.8431 4.8431 4.8431 4.8431 4.8895 4.8895 4.8895 4.8895 8.5136 8.5136 8.5136 8.5136 9.2256 9.2256 9.2256 9.2256 11.7117 11.7117 11.7117 11.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1869-0.0000 ( 5523 PWs) bands (ev): -24.2408 -24.2408 -24.1946 -24.1946 -24.1746 -24.1746 -24.1245 -24.1245 -14.4732 -14.4732 -14.3871 -14.3871 -9.4491 -9.4491 -9.4230 -9.4230 -8.1523 -8.1523 -8.0193 -8.0193 -7.8699 -7.8699 -7.8249 -7.8249 -7.7648 -7.7648 -7.6314 -7.6314 -7.5641 -7.5641 -7.5318 -7.5318 -7.4700 -7.4700 -7.3957 -7.3957 -7.3651 -7.3651 -7.3313 -7.3313 0.3898 0.3898 0.4352 0.4352 1.7191 1.7191 1.7657 1.7657 2.0801 2.0801 2.1710 2.1710 4.7541 4.7541 4.7784 4.7784 4.9045 4.9045 5.0011 5.0011 7.9449 7.9449 8.7452 8.7452 9.5922 9.5922 9.7367 9.7367 11.1025 11.1025 11.4353 11.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1869 0.1911 ( 5513 PWs) bands (ev): -24.2312 -24.2312 -24.1852 -24.1852 -24.1836 -24.1836 -24.1348 -24.1348 -14.4608 -14.4608 -14.3999 -14.3999 -9.4522 -9.4522 -9.4269 -9.4269 -8.1084 -8.1084 -7.9897 -7.9897 -7.8743 -7.8743 -7.8141 -7.8141 -7.7600 -7.7600 -7.6423 -7.6423 -7.5706 -7.5706 -7.5210 -7.5210 -7.4802 -7.4802 -7.4368 -7.4368 -7.3738 -7.3738 -7.3473 -7.3473 0.3941 0.3941 0.4276 0.4276 1.7235 1.7235 1.8679 1.8679 1.9928 1.9928 2.1541 2.1541 4.7780 4.7780 4.8240 4.8240 4.8941 4.8941 4.9788 4.9788 8.0531 8.0531 8.6051 8.6051 9.4582 9.4582 9.7396 9.7396 11.2050 11.2050 11.5927 11.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1869-0.3822 ( 5536 PWs) bands (ev): -24.2079 -24.2079 -24.2079 -24.2079 -24.1597 -24.1597 -24.1597 -24.1597 -14.4307 -14.4307 -14.4303 -14.4303 -9.4463 -9.4463 -9.4400 -9.4400 -8.0187 -8.0187 -8.0144 -8.0144 -7.8425 -7.8425 -7.8212 -7.8212 -7.7143 -7.7143 -7.7106 -7.7106 -7.5602 -7.5602 -7.5379 -7.5379 -7.4854 -7.4854 -7.4593 -7.4593 -7.3812 -7.3812 -7.3707 -7.3707 0.4082 0.4082 0.4102 0.4102 1.8191 1.8191 1.8277 1.8277 2.0416 2.0416 2.0524 2.0524 4.8371 4.8371 4.8476 4.8476 4.9079 4.9079 4.9191 4.9191 8.3054 8.3054 8.3083 8.3083 9.5405 9.5405 9.5421 9.5421 11.5035 11.5035 11.5066 11.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3005 ev ! total energy = -364.76871926 Ry Harris-Foulkes estimate = -364.76871922 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.45325136 Ry hartree contribution = 97.30268648 Ry xc contribution = -74.99997336 Ry ewald contribution = -245.61818103 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file K2O2.save init_run : 10.08s CPU 27.90s WALL ( 1 calls) electrons : 273.54s CPU 279.03s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 7.72s WALL ( 1 calls) potinit : 0.49s CPU 2.86s WALL ( 1 calls) Called by electrons: c_bands : 240.71s CPU 243.06s WALL ( 12 calls) sum_band : 27.91s CPU 28.89s WALL ( 12 calls) v_of_rho : 0.47s CPU 1.44s WALL ( 13 calls) v_h : 0.10s CPU 0.13s WALL ( 13 calls) v_xc : 0.37s CPU 0.81s WALL ( 13 calls) newd : 4.31s CPU 4.83s WALL ( 13 calls) mix_rho : 0.42s CPU 1.67s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.46s WALL ( 975 calls) cegterg : 233.31s CPU 235.39s WALL ( 468 calls) Called by sum_band: sum_band:bec : 2.99s CPU 3.13s WALL ( 468 calls) addusdens : 1.43s CPU 1.44s WALL ( 12 calls) Called by *egterg: h_psi : 112.27s CPU 114.38s WALL ( 2490 calls) s_psi : 12.90s CPU 13.09s WALL ( 2490 calls) g_psi : 0.17s CPU 0.35s WALL ( 1983 calls) cdiaghg : 75.39s CPU 75.12s WALL ( 2451 calls) cegterg:over : 16.18s CPU 15.64s WALL ( 1983 calls) cegterg:upda : 4.05s CPU 4.62s WALL ( 1983 calls) cegterg:last : 1.73s CPU 1.89s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 86.79s CPU 88.13s WALL ( 2490 calls) h_psi:vnl : 25.33s CPU 25.99s WALL ( 2490 calls) add_vuspsi : 9.56s CPU 10.39s WALL ( 2490 calls) General routines calbec : 21.29s CPU 20.92s WALL ( 2958 calls) fft : 0.74s CPU 2.35s WALL ( 387 calls) ffts : 0.04s CPU 0.11s WALL ( 100 calls) fftw : 98.11s CPU 98.83s WALL ( 430660 calls) interpolate : 0.12s CPU 0.48s WALL ( 100 calls) Parallel routines fft_scatter : 53.94s CPU 55.26s WALL ( 431147 calls) PWSCF : 4m53.21s CPU 5m57.57s WALL This run was terminated on: 15:57:38 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=