Program PWSCF v.5.1.1 starts on 9Nov2015 at 23: 2:53 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 65 37 10 2219 957 149 Max 66 38 11 2223 980 155 Sum 3161 1807 521 106617 46431 7299 bravais-lattice index = 14 lattice parameter (alat) = 11.0171 a.u. unit-cell volume = 1067.7850 (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)= 11.017099 celldm(2)= 1.000000 celldm(3)= 0.811256 celldm(4)= 0.123725 celldm(5)= 0.123725 celldm(6)= -0.012741 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.012741 0.999919 0.000000 ) a(3) = ( 0.100372 0.101660 0.798578 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.012742 -0.127311 ) b(2) = ( 0.000000 1.000081 -0.127311 ) b(3) = ( 0.000000 0.000000 1.252226 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2504452), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5008904), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500203 -0.0318278), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500203 0.2186174), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500203 0.4690626), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500203 -0.5327181), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500203 -0.2822729), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000406 0.0636555), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000406 0.3141007), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000406 0.5645459), wk = 0.0250000 k( 12) = ( 0.2500000 0.0031855 -0.0318278), wk = 0.0250000 k( 13) = ( 0.2500000 0.0031855 0.2186174), wk = 0.0250000 k( 14) = ( 0.2500000 0.0031855 0.4690626), wk = 0.0250000 k( 15) = ( 0.2500000 0.0031855 -0.5327181), wk = 0.0250000 k( 16) = ( 0.2500000 0.0031855 -0.2822729), wk = 0.0250000 k( 17) = ( 0.2500000 0.2532058 -0.0636555), wk = 0.0250000 k( 18) = ( 0.2500000 0.2532058 0.1867897), wk = 0.0250000 k( 19) = ( 0.2500000 0.2532058 0.4372348), wk = 0.0250000 k( 20) = ( 0.2500000 0.2532058 -0.5645459), wk = 0.0250000 k( 21) = ( 0.2500000 0.2532058 -0.3141007), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4968551 0.0318278), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4968551 0.2822729), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4968551 0.5327181), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4968551 -0.4690626), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4968551 -0.2186174), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2468348 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2468348 0.2504452), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2468348 0.5008904), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2468348 -0.5008904), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2468348 -0.2504452), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0063710 0.0636555), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0063710 0.3141007), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0063710 0.5645459), wk = 0.0250000 k( 35) = ( -0.5000000 0.2436493 0.0318278), wk = 0.0250000 k( 36) = ( -0.5000000 0.2436493 0.2822729), wk = 0.0250000 k( 37) = ( -0.5000000 0.2436493 0.5327181), wk = 0.0250000 k( 38) = ( -0.5000000 0.2436493 -0.4690626), wk = 0.0250000 k( 39) = ( -0.5000000 0.2436493 -0.2186174), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5064116 0.1273110), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5064116 0.3777562), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5064116 0.6282014), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 106617 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 46431 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 254, 76) NL pseudopotentials 0.40 Mb ( 127, 206) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2221) G-vector shells 0.02 Mb ( 2196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 254, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.48 Mb ( 206, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.92462, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 58.7 secs per-process dynamical memory: 58.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 97.0 secs total energy = -376.93475164 Ry Harris-Foulkes estimate = -377.93010330 Ry estimated scf accuracy < 2.27740974 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 3.0 total cpu time spent up to now is 119.3 secs total energy = -377.20497486 Ry Harris-Foulkes estimate = -377.27027704 Ry estimated scf accuracy < 0.18775819 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 7.0 total cpu time spent up to now is 160.1 secs total energy = -377.27902362 Ry Harris-Foulkes estimate = -377.30607936 Ry estimated scf accuracy < 0.10211917 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 175.4 secs total energy = -377.26160683 Ry Harris-Foulkes estimate = -377.28234768 Ry estimated scf accuracy < 0.04527261 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 4.5 total cpu time spent up to now is 206.4 secs total energy = -377.29687672 Ry Harris-Foulkes estimate = -377.32731714 Ry estimated scf accuracy < 0.15160366 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 221.6 secs total energy = -377.25232366 Ry Harris-Foulkes estimate = -377.29800348 Ry estimated scf accuracy < 0.09835421 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 4.0 total cpu time spent up to now is 248.8 secs total energy = -377.28429956 Ry Harris-Foulkes estimate = -377.28676704 Ry estimated scf accuracy < 0.00713544 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 3.0 total cpu time spent up to now is 269.5 secs total energy = -377.28408278 Ry Harris-Foulkes estimate = -377.28502906 Ry estimated scf accuracy < 0.00200013 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 7.4 total cpu time spent up to now is 312.9 secs total energy = -377.28472829 Ry Harris-Foulkes estimate = -377.28480761 Ry estimated scf accuracy < 0.00015224 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 4.0 total cpu time spent up to now is 341.7 secs total energy = -377.28480015 Ry Harris-Foulkes estimate = -377.28494854 Ry estimated scf accuracy < 0.00057774 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 4.0 total cpu time spent up to now is 363.8 secs total energy = -377.28474604 Ry Harris-Foulkes estimate = -377.28482649 Ry estimated scf accuracy < 0.00015852 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 3.7 total cpu time spent up to now is 388.2 secs total energy = -377.28478384 Ry Harris-Foulkes estimate = -377.28478680 Ry estimated scf accuracy < 0.00000420 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 4.0 total cpu time spent up to now is 415.5 secs total energy = -377.28478501 Ry Harris-Foulkes estimate = -377.28478778 Ry estimated scf accuracy < 0.00000673 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 4.0 total cpu time spent up to now is 437.7 secs total energy = -377.28478581 Ry Harris-Foulkes estimate = -377.28478590 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 464.8 secs total energy = -377.28478593 Ry Harris-Foulkes estimate = -377.28478595 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 3.1 total cpu time spent up to now is 483.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5779 PWs) bands (ev): -25.0943 -25.0943 -24.9145 -24.9145 -24.6939 -24.6939 -24.6807 -24.6807 -14.7154 -14.7154 -11.7017 -11.7017 -11.3597 -11.3597 -10.9725 -10.9725 -9.1500 -9.1500 -9.0467 -9.0467 -8.9520 -8.9520 -8.5969 -8.5969 -8.4726 -8.4726 -8.3992 -8.3992 -8.2352 -8.2352 -8.1296 -8.1296 -7.9297 -7.9297 -7.8217 -7.8217 -7.7754 -7.7754 -7.6564 -7.6564 -1.9590 -1.9590 0.4872 0.4872 0.5282 0.5282 0.6920 0.6920 3.4668 3.4668 3.6389 3.6389 4.3876 4.3876 4.5805 4.5805 4.9419 4.9419 5.3419 5.3419 5.6182 5.6182 5.7097 5.7097 6.5055 6.5055 9.1443 9.1443 10.3065 10.3065 10.7604 10.7604 11.0102 11.0102 11.3303 11.3303 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 0.2504 ( 5784 PWs) bands (ev): -25.0632 -25.0632 -24.8955 -24.8955 -24.7137 -24.7137 -24.7123 -24.7123 -14.7097 -14.7096 -11.7027 -11.7026 -11.3561 -11.3561 -10.9890 -10.9888 -9.1322 -9.1148 -9.0441 -9.0420 -8.9917 -8.9432 -8.8228 -8.8028 -8.4664 -8.4451 -8.3008 -8.2998 -8.1612 -8.1532 -8.1212 -8.1188 -7.9416 -7.9237 -7.8847 -7.8595 -7.7800 -7.7438 -7.6549 -7.6309 -1.9004 -1.8996 0.4696 0.4702 0.4983 0.4994 0.7179 0.7191 3.5136 3.5139 3.7457 3.7457 4.3256 4.3259 4.5234 4.5238 4.7544 4.7562 5.3677 5.3699 5.6351 5.6367 5.7515 5.7532 6.8617 6.8621 8.7974 8.7982 10.8505 10.8513 10.8666 10.8697 11.0244 11.0247 11.4597 11.4600 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 0.5009 ( 5780 PWs) bands (ev): -24.9935 -24.9935 -24.8512 -24.8512 -24.7863 -24.7863 -24.7558 -24.7558 -14.7003 -14.7003 -11.7038 -11.7038 -11.3483 -11.3482 -11.0174 -11.0171 -9.1719 -9.1621 -9.0934 -9.0724 -8.9579 -8.9502 -8.8516 -8.8077 -8.4952 -8.4538 -8.3140 -8.2961 -8.2200 -8.1941 -8.0911 -8.0880 -7.9179 -7.9056 -7.8528 -7.8382 -7.7481 -7.7088 -7.6449 -7.6198 -1.8066 -1.8061 0.4425 0.4429 0.4742 0.4747 0.7379 0.7385 3.5920 3.5923 3.9291 3.9293 4.2394 4.2401 4.4488 4.4492 4.5273 4.5284 5.3771 5.3783 5.6633 5.6640 5.8354 5.8362 7.4731 7.4734 8.4346 8.4357 10.4412 10.4419 11.0642 11.0663 11.2927 11.2934 11.7250 11.7750 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 0.2500-0.0318 ( 5812 PWs) bands (ev): -25.0732 -25.0732 -24.9465 -24.9465 -24.6902 -24.6901 -24.6734 -24.6734 -14.7325 -14.7324 -11.6872 -11.6867 -11.3258 -11.3245 -10.9752 -10.9747 -9.1387 -9.1118 -9.0530 -9.0436 -8.9711 -8.9387 -8.7452 -8.7204 -8.4903 -8.4739 -8.3481 -8.3253 -8.2175 -8.1952 -8.1251 -8.0742 -7.9415 -7.8981 -7.8372 -7.8138 -7.8067 -7.7636 -7.7057 -7.6689 -1.8877 -1.8873 0.4506 0.4522 0.5336 0.5357 0.6576 0.6596 3.4541 3.4549 3.6904 3.6908 4.1947 4.1972 4.5302 4.5317 4.9039 4.9061 5.3309 5.3347 5.6450 5.6487 5.6898 5.6949 6.9219 6.9226 9.2927 9.2937 10.1603 10.1625 10.5605 10.5636 10.9619 10.9637 11.3197 11.3220 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 0.2500 0.2186 ( 5806 PWs) bands (ev): -25.0536 -25.0536 -24.9095 -24.9095 -24.7260 -24.7260 -24.6955 -24.6955 -14.7245 -14.7244 -11.6947 -11.6942 -11.3345 -11.3330 -10.9848 -10.9840 -9.1918 -9.1511 -9.0617 -9.0395 -8.9828 -8.9311 -8.7342 -8.7098 -8.4831 -8.4718 -8.3662 -8.3185 -8.2607 -8.2291 -8.0923 -8.0371 -7.9158 -7.8831 -7.8497 -7.8117 -7.7965 -7.7603 -7.6872 -7.6596 -1.8414 -1.8409 0.4326 0.4338 0.5026 0.5048 0.6851 0.6877 3.4941 3.4950 3.8004 3.8009 4.2868 4.2908 4.4387 4.4431 4.7328 4.7352 5.3562 5.3573 5.6401 5.6411 5.7393 5.7411 7.0943 7.0956 9.1007 9.1030 10.3350 10.3378 10.8189 10.8202 11.0842 11.0867 11.2872 11.2880 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 0.2500 0.4691 ( 5791 PWs) bands (ev): -24.9898 -24.9897 -24.8560 -24.8560 -24.7878 -24.7877 -24.7531 -24.7531 -14.7132 -14.7131 -11.6950 -11.6945 -11.3333 -11.3315 -11.0244 -11.0233 -9.1711 -9.1554 -9.0701 -9.0385 -8.9968 -8.9844 -8.9049 -8.8542 -8.4798 -8.4498 -8.3299 -8.2593 -8.1714 -8.0905 -8.0719 -8.0396 -7.9387 -7.9115 -7.8493 -7.8270 -7.7704 -7.7221 -7.6929 -7.6661 -1.7780 -1.7776 0.4045 0.4054 0.4788 0.4803 0.6899 0.6918 3.5590 3.5599 4.0441 4.0471 4.2477 4.2499 4.3428 4.3497 4.5286 4.5331 5.3671 5.3690 5.6697 5.6713 5.8660 5.8688 7.5796 7.5812 8.6165 8.6184 10.4919 10.4935 10.8454 10.8479 11.2399 11.2436 11.4950 11.4967 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 0.2500-0.5327 ( 5809 PWs) bands (ev): -24.9703 -24.9703 -24.8893 -24.8893 -24.7932 -24.7932 -24.7339 -24.7339 -14.7143 -14.7142 -11.6873 -11.6867 -11.3241 -11.3218 -11.0396 -11.0385 -9.2140 -9.1978 -9.0814 -9.0675 -9.0061 -8.9743 -8.7607 -8.7381 -8.4915 -8.4672 -8.3905 -8.3376 -8.2053 -8.1660 -8.0508 -8.0054 -7.8942 -7.8719 -7.8523 -7.8252 -7.7686 -7.7351 -7.6906 -7.6507 -1.7854 -1.7847 0.4011 0.4024 0.4841 0.4849 0.6813 0.6822 3.5593 3.5600 3.9683 3.9727 4.1868 4.1893 4.4083 4.4159 4.5787 4.5833 5.3766 5.3805 5.6994 5.7026 5.8786 5.8836 7.6566 7.6581 8.5118 8.5145 10.4618 10.4633 10.8620 10.8630 11.3399 11.3438 11.4728 11.4759 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 0.2500-0.2823 ( 5806 PWs) bands (ev): -25.0341 -25.0341 -24.9390 -24.9390 -24.7227 -24.7227 -24.6887 -24.6887 -14.7263 -14.7261 -11.6825 -11.6820 -11.3198 -11.3181 -11.0093 -11.0086 -9.1738 -9.1494 -9.0599 -9.0383 -8.9470 -8.8986 -8.8382 -8.7963 -8.5015 -8.4717 -8.3633 -8.3344 -8.1639 -8.1347 -8.0568 -8.0274 -7.9478 -7.9141 -7.8650 -7.8326 -7.8016 -7.7345 -7.7127 -7.6544 -1.8524 -1.8516 0.4325 0.4339 0.5121 0.5133 0.6641 0.6648 3.4946 3.4954 3.7830 3.7839 4.1275 4.1321 4.4988 4.5027 4.8056 4.8087 5.3567 5.3624 5.6827 5.6881 5.7698 5.7772 7.2143 7.2153 8.8597 8.8615 10.3477 10.3505 10.7971 10.7999 11.1911 11.1938 11.3708 11.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0637 ( 5812 PWs) bands (ev): -25.0306 -25.0306 -24.9986 -24.9986 -24.6888 -24.6888 -24.6650 -24.6650 -14.7492 -14.7492 -11.6746 -11.6746 -11.2873 -11.2873 -10.9774 -10.9774 -9.1013 -9.1013 -9.0491 -9.0491 -8.9485 -8.9485 -8.8313 -8.8313 -8.4916 -8.4916 -8.3329 -8.3329 -8.1680 -8.1680 -8.0853 -8.0853 -7.9051 -7.9051 -7.8321 -7.8321 -7.7807 -7.7807 -7.7162 -7.7162 -1.8149 -1.8149 0.4080 0.4080 0.5388 0.5388 0.6374 0.6374 3.4533 3.4533 3.7639 3.7639 3.9304 3.9304 4.5503 4.5503 4.8833 4.8833 5.3310 5.3310 5.6546 5.6546 5.6891 5.6891 7.4143 7.4143 9.2387 9.2387 9.9364 9.9364 10.3717 10.3717 10.9650 10.9650 11.3645 11.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3141 ( 5804 PWs) bands (ev): -25.0128 -25.0128 -24.9639 -24.9639 -24.7264 -24.7264 -24.6812 -24.6812 -14.7407 -14.7407 -11.6754 -11.6753 -11.2962 -11.2951 -11.0044 -11.0038 -9.2090 -9.1727 -9.0605 -9.0452 -8.9825 -8.9183 -8.7197 -8.6764 -8.5489 -8.5077 -8.4031 -8.3702 -8.2200 -8.2075 -8.0192 -7.9956 -7.9032 -7.8703 -7.8387 -7.8083 -7.7940 -7.7681 -7.7252 -7.6982 -1.7927 -1.7919 0.3900 0.3907 0.5128 0.5141 0.6437 0.6458 3.4817 3.4825 3.8309 3.8330 4.0334 4.0352 4.4986 4.5016 4.7749 4.7774 5.3535 5.3563 5.6692 5.6761 5.7673 5.7740 7.5082 7.5105 9.1205 9.1241 9.9504 9.9541 10.6812 10.6840 10.9404 10.9434 11.4145 11.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5645 ( 5815 PWs) bands (ev): -24.9634 -24.9634 -24.8970 -24.8970 -24.7933 -24.7933 -24.7328 -24.7328 -14.7269 -14.7269 -11.6773 -11.6773 -11.3087 -11.3081 -11.0454 -11.0451 -9.2119 -9.1945 -9.0839 -9.0613 -9.0226 -8.9587 -8.8241 -8.8001 -8.4970 -8.4808 -8.3142 -8.2824 -8.1617 -8.1283 -8.0192 -7.9522 -7.9218 -7.8911 -7.8304 -7.8166 -7.7765 -7.7629 -7.7333 -7.7065 -1.7564 -1.7560 0.3561 0.3564 0.4874 0.4880 0.6470 0.6480 3.5292 3.5296 4.0668 4.0733 4.1563 4.1591 4.3617 4.3697 4.5794 4.5843 5.3796 5.3811 5.6941 5.6959 5.9165 5.9182 7.7920 7.7947 8.6695 8.6726 10.5338 10.5358 10.7249 10.7270 10.9772 10.9788 11.3114 11.3120 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 = 0.2500 0.0032-0.0318 ( 5812 PWs) bands (ev): -25.0732 -25.0732 -24.9465 -24.9465 -24.6902 -24.6901 -24.6734 -24.6734 -14.7325 -14.7324 -11.6872 -11.6867 -11.3258 -11.3245 -10.9752 -10.9747 -9.1387 -9.1118 -9.0530 -9.0436 -8.9711 -8.9387 -8.7452 -8.7204 -8.4903 -8.4739 -8.3481 -8.3253 -8.2175 -8.1952 -8.1251 -8.0742 -7.9415 -7.8981 -7.8372 -7.8138 -7.8067 -7.7636 -7.7057 -7.6689 -1.8877 -1.8873 0.4506 0.4522 0.5336 0.5357 0.6576 0.6596 3.4541 3.4549 3.6904 3.6908 4.1947 4.1972 4.5302 4.5317 4.9039 4.9061 5.3309 5.3347 5.6450 5.6487 5.6898 5.6949 6.9219 6.9226 9.2927 9.2937 10.1603 10.1625 10.5605 10.5636 10.9619 10.9637 11.3197 11.3220 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 = 0.2500 0.0032 0.2186 ( 5806 PWs) bands (ev): -25.0536 -25.0536 -24.9095 -24.9095 -24.7260 -24.7260 -24.6955 -24.6955 -14.7245 -14.7244 -11.6947 -11.6942 -11.3345 -11.3330 -10.9848 -10.9840 -9.1918 -9.1511 -9.0617 -9.0395 -8.9828 -8.9311 -8.7342 -8.7098 -8.4831 -8.4718 -8.3662 -8.3185 -8.2607 -8.2291 -8.0923 -8.0371 -7.9158 -7.8831 -7.8497 -7.8117 -7.7965 -7.7603 -7.6872 -7.6596 -1.8414 -1.8409 0.4326 0.4338 0.5026 0.5048 0.6851 0.6877 3.4941 3.4950 3.8004 3.8009 4.2868 4.2908 4.4387 4.4431 4.7328 4.7352 5.3562 5.3573 5.6401 5.6411 5.7393 5.7411 7.0943 7.0956 9.1007 9.1030 10.3350 10.3378 10.8189 10.8202 11.0842 11.0867 11.2872 11.2880 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 = 0.2500 0.0032 0.4691 ( 5791 PWs) bands (ev): -24.9898 -24.9897 -24.8560 -24.8560 -24.7878 -24.7877 -24.7531 -24.7531 -14.7132 -14.7131 -11.6950 -11.6945 -11.3333 -11.3315 -11.0244 -11.0233 -9.1711 -9.1554 -9.0701 -9.0385 -8.9968 -8.9844 -8.9049 -8.8542 -8.4798 -8.4498 -8.3299 -8.2593 -8.1714 -8.0905 -8.0719 -8.0396 -7.9387 -7.9115 -7.8493 -7.8270 -7.7704 -7.7221 -7.6929 -7.6661 -1.7780 -1.7776 0.4045 0.4054 0.4788 0.4803 0.6899 0.6918 3.5590 3.5599 4.0441 4.0471 4.2477 4.2499 4.3428 4.3497 4.5286 4.5331 5.3671 5.3690 5.6697 5.6713 5.8660 5.8688 7.5796 7.5812 8.6165 8.6184 10.4919 10.4935 10.8454 10.8479 11.2399 11.2436 11.4950 11.4967 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 = 0.2500 0.0032-0.5327 ( 5809 PWs) bands (ev): -24.9703 -24.9703 -24.8893 -24.8893 -24.7932 -24.7932 -24.7339 -24.7339 -14.7143 -14.7142 -11.6873 -11.6867 -11.3241 -11.3218 -11.0396 -11.0385 -9.2140 -9.1978 -9.0814 -9.0675 -9.0061 -8.9743 -8.7607 -8.7381 -8.4915 -8.4672 -8.3905 -8.3376 -8.2053 -8.1660 -8.0508 -8.0054 -7.8942 -7.8719 -7.8523 -7.8252 -7.7686 -7.7351 -7.6906 -7.6507 -1.7854 -1.7847 0.4011 0.4024 0.4841 0.4849 0.6813 0.6822 3.5593 3.5600 3.9683 3.9727 4.1868 4.1893 4.4083 4.4159 4.5787 4.5833 5.3766 5.3805 5.6994 5.7026 5.8786 5.8836 7.6566 7.6581 8.5118 8.5145 10.4618 10.4633 10.8620 10.8630 11.3399 11.3438 11.4728 11.4759 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 = 0.2500 0.0032-0.2823 ( 5806 PWs) bands (ev): -25.0341 -25.0341 -24.9390 -24.9390 -24.7227 -24.7227 -24.6887 -24.6887 -14.7263 -14.7261 -11.6825 -11.6820 -11.3198 -11.3181 -11.0093 -11.0086 -9.1738 -9.1494 -9.0599 -9.0383 -8.9470 -8.8986 -8.8382 -8.7963 -8.5015 -8.4717 -8.3633 -8.3344 -8.1639 -8.1347 -8.0568 -8.0274 -7.9478 -7.9141 -7.8650 -7.8326 -7.8016 -7.7345 -7.7127 -7.6544 -1.8524 -1.8516 0.4325 0.4339 0.5121 0.5133 0.6641 0.6648 3.4946 3.4954 3.7830 3.7839 4.1275 4.1321 4.4988 4.5027 4.8056 4.8087 5.3567 5.3624 5.6827 5.6881 5.7698 5.7772 7.2143 7.2153 8.8597 8.8615 10.3477 10.3505 10.7971 10.7999 11.1911 11.1938 11.3708 11.3743 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 = 0.2500 0.2532-0.0637 ( 5817 PWs) bands (ev): -25.0506 -25.0506 -24.9709 -24.9709 -24.7197 -24.7197 -24.6419 -24.6419 -14.7513 -14.7512 -11.6576 -11.6566 -11.3044 -11.3021 -10.9819 -10.9818 -9.1347 -9.0914 -9.0550 -9.0422 -8.9565 -8.9347 -8.7816 -8.7398 -8.5095 -8.5050 -8.3569 -8.3341 -8.1472 -8.1292 -8.1047 -8.0708 -7.9624 -7.9469 -7.8586 -7.8457 -7.8113 -7.8053 -7.6932 -7.6670 -1.8253 -1.8247 0.4469 0.4474 0.4827 0.4855 0.6548 0.6582 3.4604 3.4612 3.7531 3.7540 4.1787 4.1829 4.3812 4.3829 4.8585 4.8615 5.3252 5.3320 5.6605 5.6616 5.7148 5.7219 7.1952 7.1963 9.3185 9.3194 10.2386 10.2389 10.4230 10.4240 10.8966 10.8979 11.1531 11.1556 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 = 0.2500 0.2532 0.1868 ( 5828 PWs) bands (ev): -25.0409 -25.0409 -24.9274 -24.9274 -24.7285 -24.7285 -24.6874 -24.6874 -14.7400 -14.7400 -11.6693 -11.6684 -11.3316 -11.3288 -10.9844 -10.9843 -9.2602 -9.2089 -9.0563 -9.0127 -8.9468 -8.9423 -8.6057 -8.5759 -8.5288 -8.4870 -8.3769 -8.3713 -8.2341 -8.2239 -8.1290 -8.0806 -7.9371 -7.9306 -7.8276 -7.8248 -7.7900 -7.7747 -7.6719 -7.6628 -1.7865 -1.7857 0.4354 0.4354 0.4618 0.4645 0.6646 0.6682 3.4692 3.4697 3.8682 3.8683 4.2778 4.2791 4.3677 4.3692 4.6841 4.6854 5.3458 5.3497 5.6248 5.6252 5.7544 5.7592 7.2826 7.2840 9.3985 9.4022 10.3912 10.3938 10.4238 10.4250 11.0071 11.0075 11.1729 11.1742 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 = 0.2500 0.2532 0.4372 ( 5813 PWs) bands (ev): -24.9840 -24.9840 -24.8662 -24.8662 -24.7868 -24.7868 -24.7493 -24.7493 -14.7270 -14.7269 -11.6715 -11.6707 -11.3323 -11.3300 -11.0400 -11.0393 -9.2626 -9.2273 -9.0245 -8.9802 -8.9555 -8.9552 -8.8094 -8.8088 -8.4699 -8.4547 -8.3106 -8.2689 -8.2245 -8.1806 -8.0557 -8.0108 -7.9489 -7.9043 -7.8415 -7.8165 -7.7741 -7.7515 -7.6989 -7.6891 -1.7530 -1.7518 0.4020 0.4022 0.4602 0.4629 0.6398 0.6431 3.5313 3.5315 4.1294 4.1338 4.3061 4.3182 4.3358 4.3379 4.4269 4.4304 5.3626 5.3660 5.6862 5.6862 5.8987 5.9028 7.6652 7.6682 8.6988 8.7014 10.6103 10.6110 10.7204 10.7230 11.1021 11.1025 11.4191 11.4204 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 = 0.2500 0.2532-0.5645 ( 5795 PWs) bands (ev): -24.9466 -24.9466 -24.9032 -24.9032 -24.8259 -24.8259 -24.7106 -24.7106 -14.7303 -14.7303 -11.6610 -11.6602 -11.3048 -11.3032 -11.0713 -11.0702 -9.1720 -9.1648 -9.0682 -9.0465 -8.9404 -8.8954 -8.8842 -8.8837 -8.5073 -8.4895 -8.3041 -8.2999 -8.1396 -8.1015 -8.0668 -8.0287 -7.9092 -7.8890 -7.8665 -7.8303 -7.7676 -7.7514 -7.7296 -7.6931 -1.7720 -1.7710 0.3923 0.3931 0.4764 0.4792 0.6214 0.6241 3.5701 3.5704 3.9957 3.9977 4.2544 4.2612 4.3135 4.3152 4.6213 4.6266 5.3836 5.3894 5.7588 5.7597 5.9246 5.9303 7.7332 7.7354 8.5107 8.5150 10.4018 10.4043 10.6240 10.6246 11.2234 11.2245 11.4314 11.4317 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 = 0.2500 0.2532-0.3141 ( 5797 PWs) bands (ev): -25.0067 -25.0067 -24.9606 -24.9606 -24.7655 -24.7655 -24.6515 -24.6515 -14.7453 -14.7453 -11.6524 -11.6515 -11.2873 -11.2859 -11.0368 -11.0363 -9.1514 -9.1350 -9.0723 -9.0685 -8.8807 -8.8468 -8.7738 -8.7140 -8.6216 -8.5767 -8.4339 -8.4251 -8.0996 -8.0573 -8.0305 -8.0178 -7.9540 -7.9191 -7.8842 -7.8296 -7.8030 -7.7758 -7.7259 -7.6668 -1.8163 -1.8156 0.4197 0.4208 0.4958 0.4984 0.6249 0.6275 3.5278 3.5285 3.8042 3.8057 4.1902 4.1959 4.3362 4.3380 4.8210 4.8258 5.3547 5.3624 5.7379 5.7394 5.8194 5.8271 7.4048 7.4074 8.8411 8.8451 10.3436 10.3447 10.4316 10.4326 11.0460 11.0480 11.1984 11.2003 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 = 0.2500-0.4969 0.0318 ( 5807 PWs) bands (ev): -25.0216 -25.0216 -24.9965 -24.9965 -24.7414 -24.7414 -24.6232 -24.6232 -14.7688 -14.7687 -11.6455 -11.6449 -11.2660 -11.2647 -10.9847 -10.9844 -9.1142 -9.0910 -9.0544 -9.0212 -8.9220 -8.8995 -8.8002 -8.7773 -8.5782 -8.5339 -8.4421 -8.4052 -8.1549 -8.1281 -8.0319 -8.0106 -7.9458 -7.9176 -7.8594 -7.8414 -7.8034 -7.7842 -7.7404 -7.7047 -1.7627 -1.7623 0.4055 0.4066 0.4694 0.4710 0.6506 0.6523 3.5082 3.5091 3.7875 3.7883 4.0392 4.0413 4.3594 4.3630 4.8499 4.8522 5.3454 5.3495 5.6571 5.6668 5.6890 5.6979 7.5193 7.5213 9.3084 9.3104 9.9460 9.9485 10.4149 10.4174 10.7601 10.7616 11.2907 11.2922 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 = 0.2500-0.4969 0.2823 ( 5808 PWs) bands (ev): -25.0022 -25.0022 -24.9702 -24.9702 -24.7469 -24.7469 -24.6646 -24.6646 -14.7564 -14.7563 -11.6496 -11.6490 -11.2953 -11.2929 -11.0043 -11.0038 -9.2456 -9.2022 -9.0487 -9.0193 -8.9480 -8.9155 -8.7404 -8.7187 -8.4932 -8.4705 -8.3604 -8.3007 -8.2058 -8.1738 -8.0916 -8.0619 -7.9253 -7.9144 -7.8460 -7.8325 -7.7950 -7.7738 -7.7167 -7.6941 -1.7439 -1.7431 0.3957 0.3967 0.4554 0.4571 0.6351 0.6379 3.4791 3.4799 3.8981 3.8988 4.0676 4.0723 4.3946 4.3972 4.7437 4.7452 5.3572 5.3582 5.6666 5.6696 5.7529 5.7561 7.6096 7.6117 9.3655 9.3689 10.0493 10.0533 10.4164 10.4210 10.7876 10.7913 11.2824 11.2838 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 = 0.2500-0.4969 0.5327 ( 5830 PWs) bands (ev): -24.9579 -24.9579 -24.9015 -24.9015 -24.7961 -24.7961 -24.7306 -24.7306 -14.7398 -14.7396 -11.6513 -11.6508 -11.3144 -11.3120 -11.0609 -11.0603 -9.3198 -9.2958 -9.0561 -9.0337 -8.9580 -8.9333 -8.6624 -8.6404 -8.4721 -8.4231 -8.3943 -8.3509 -8.2189 -8.2091 -8.0101 -7.9795 -7.9172 -7.8919 -7.8331 -7.8068 -7.7826 -7.7760 -7.7321 -7.7017 -1.7321 -1.7312 0.3569 0.3584 0.4602 0.4619 0.5975 0.6000 3.4881 3.4887 4.1424 4.1481 4.1697 4.1744 4.3917 4.4052 4.4887 4.4984 5.3695 5.3711 5.7250 5.7281 5.9212 5.9241 7.9093 7.9125 8.7368 8.7396 10.3725 10.3757 10.6456 10.6479 10.9851 10.9858 11.4053 11.4085 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 = 0.2500-0.4969-0.4691 ( 5823 PWs) bands (ev): -24.9447 -24.9447 -24.9006 -24.9006 -24.8303 -24.8303 -24.7104 -24.7104 -14.7420 -14.7419 -11.6484 -11.6479 -11.2961 -11.2946 -11.0774 -11.0767 -9.2507 -9.2442 -9.0260 -9.0185 -8.9675 -8.9241 -8.8500 -8.7967 -8.4999 -8.4880 -8.2643 -8.2517 -8.1315 -8.1079 -8.0330 -8.0063 -7.9303 -7.9016 -7.8693 -7.8444 -7.7840 -7.7635 -7.7370 -7.7165 -1.7438 -1.7433 0.3490 0.3506 0.4742 0.4755 0.5880 0.5890 3.5269 3.5277 4.0795 4.0847 4.1847 4.1915 4.3280 4.3385 4.6056 4.6128 5.3819 5.3857 5.7644 5.7670 5.9363 5.9389 7.9062 7.9091 8.6046 8.6087 10.3524 10.3538 10.6716 10.6741 10.9252 10.9264 11.1759 11.1773 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 = 0.2500-0.4969-0.2186 ( 5805 PWs) bands (ev): -25.0000 -25.0000 -24.9613 -24.9612 -24.7791 -24.7791 -24.6436 -24.6436 -14.7600 -14.7599 -11.6446 -11.6441 -11.2656 -11.2648 -11.0325 -11.0321 -9.1546 -9.1361 -9.0556 -9.0284 -8.9265 -8.8603 -8.8186 -8.7552 -8.5737 -8.5588 -8.4316 -8.4144 -8.1246 -8.1036 -8.0127 -7.9602 -7.9331 -7.9157 -7.8674 -7.8390 -7.7955 -7.7665 -7.7428 -7.7295 -1.7628 -1.7622 0.3786 0.3802 0.4815 0.4825 0.6190 0.6196 3.5433 3.5444 3.8421 3.8443 4.1338 4.1368 4.3202 4.3261 4.7997 4.8044 5.3622 5.3681 5.7197 5.7263 5.7979 5.8044 7.6032 7.6064 9.0404 9.0447 10.0186 10.0205 10.4636 10.4656 10.7070 10.7094 11.4341 11.4378 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 = 0.2500-0.2468 0.0000 ( 5815 PWs) bands (ev): -25.0598 -25.0598 -24.9561 -24.9561 -24.7297 -24.7297 -24.6374 -24.6374 -14.7504 -14.7501 -11.6717 -11.6714 -11.2921 -11.2904 -10.9780 -10.9774 -9.1095 -9.0917 -9.0646 -9.0459 -8.9569 -8.9197 -8.7241 -8.6924 -8.6271 -8.5640 -8.4051 -8.3497 -8.2172 -8.1824 -8.0669 -7.9947 -7.9430 -7.8722 -7.8450 -7.7919 -7.7842 -7.7697 -7.7505 -7.7159 -1.8260 -1.8254 0.4298 0.4305 0.5115 0.5132 0.6386 0.6398 3.4866 3.4879 3.7124 3.7131 4.2558 4.2662 4.3286 4.3384 4.8755 4.8774 5.3461 5.3480 5.6454 5.6567 5.6647 5.6745 7.1849 7.1867 9.4225 9.4259 10.0981 10.1002 10.3980 10.3989 10.8334 10.8352 11.2388 11.2416 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 = 0.2500-0.2468 0.2504 ( 5808 PWs) bands (ev): -25.0302 -25.0302 -24.9370 -24.9370 -24.7481 -24.7481 -24.6690 -24.6690 -14.7412 -14.7410 -11.6730 -11.6726 -11.3003 -11.2980 -11.0055 -11.0045 -9.1714 -9.1502 -9.0509 -9.0200 -8.9585 -8.9088 -8.8718 -8.8248 -8.4702 -8.4445 -8.3861 -8.3327 -8.1653 -8.1297 -8.0836 -8.0282 -7.9236 -7.8778 -7.8428 -7.8318 -7.7948 -7.7617 -7.7320 -7.6974 -1.7993 -1.7989 0.4058 0.4067 0.5021 0.5034 0.6349 0.6368 3.4992 3.5007 3.8230 3.8240 4.1757 4.1841 4.3826 4.3891 4.7815 4.7845 5.3585 5.3622 5.6845 5.6866 5.7403 5.7425 7.3739 7.3760 9.1285 9.1309 10.1589 10.1625 10.5161 10.5202 11.1023 11.1057 11.4552 11.4592 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 = 0.2500-0.2468 0.5009 ( 5816 PWs) bands (ev): -24.9689 -24.9689 -24.8870 -24.8870 -24.7978 -24.7978 -24.7328 -24.7328 -14.7262 -14.7259 -11.6750 -11.6745 -11.3152 -11.3119 -11.0463 -11.0449 -9.2704 -9.2574 -9.0730 -9.0631 -9.0065 -8.9664 -8.7470 -8.6947 -8.4745 -8.4334 -8.3639 -8.3070 -8.2020 -8.1803 -8.0212 -7.9748 -7.9084 -7.8742 -7.8528 -7.8275 -7.7909 -7.7459 -7.7079 -7.6770 -1.7573 -1.7571 0.3688 0.3709 0.4866 0.4874 0.6273 0.6285 3.5140 3.5154 4.0665 4.0708 4.1677 4.1746 4.3801 4.3920 4.5462 4.5540 5.3621 5.3650 5.7235 5.7284 5.8790 5.8840 7.8024 7.8046 8.6499 8.6523 10.3365 10.3384 10.8210 10.8227 11.1474 11.1490 11.4112 11.4147 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 = 0.2500-0.2468-0.5009 ( 5816 PWs) bands (ev): -24.9689 -24.9689 -24.8870 -24.8870 -24.7978 -24.7978 -24.7328 -24.7328 -14.7262 -14.7259 -11.6750 -11.6745 -11.3152 -11.3119 -11.0463 -11.0449 -9.2704 -9.2574 -9.0730 -9.0631 -9.0065 -8.9664 -8.7470 -8.6947 -8.4745 -8.4334 -8.3639 -8.3070 -8.2020 -8.1803 -8.0212 -7.9748 -7.9084 -7.8742 -7.8528 -7.8275 -7.7909 -7.7459 -7.7079 -7.6770 -1.7573 -1.7571 0.3688 0.3709 0.4866 0.4874 0.6273 0.6285 3.5140 3.5154 4.0665 4.0708 4.1677 4.1746 4.3801 4.3920 4.5462 4.5540 5.3621 5.3650 5.7235 5.7284 5.8790 5.8840 7.8024 7.8046 8.6499 8.6523 10.3365 10.3384 10.8210 10.8227 11.1474 11.1490 11.4112 11.4147 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 = 0.2500-0.2468-0.2504 ( 5808 PWs) bands (ev): -25.0302 -25.0302 -24.9370 -24.9370 -24.7481 -24.7481 -24.6690 -24.6690 -14.7412 -14.7410 -11.6730 -11.6726 -11.3003 -11.2980 -11.0055 -11.0045 -9.1714 -9.1502 -9.0509 -9.0200 -8.9585 -8.9088 -8.8718 -8.8248 -8.4702 -8.4445 -8.3861 -8.3327 -8.1653 -8.1297 -8.0836 -8.0282 -7.9236 -7.8778 -7.8428 -7.8318 -7.7948 -7.7617 -7.7320 -7.6974 -1.7993 -1.7989 0.4058 0.4067 0.5021 0.5034 0.6349 0.6368 3.4992 3.5007 3.8230 3.8240 4.1757 4.1841 4.3826 4.3891 4.7815 4.7845 5.3585 5.3622 5.6845 5.6866 5.7403 5.7425 7.3739 7.3760 9.1285 9.1309 10.1589 10.1625 10.5161 10.5202 11.1023 11.1057 11.4552 11.4591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0064 0.0637 ( 5812 PWs) bands (ev): -25.0306 -25.0306 -24.9986 -24.9986 -24.6888 -24.6888 -24.6650 -24.6650 -14.7492 -14.7492 -11.6746 -11.6746 -11.2873 -11.2873 -10.9774 -10.9774 -9.1013 -9.1013 -9.0491 -9.0491 -8.9485 -8.9485 -8.8313 -8.8313 -8.4916 -8.4916 -8.3329 -8.3329 -8.1680 -8.1680 -8.0853 -8.0853 -7.9051 -7.9051 -7.8321 -7.8321 -7.7807 -7.7807 -7.7162 -7.7162 -1.8149 -1.8149 0.4080 0.4080 0.5388 0.5388 0.6374 0.6374 3.4533 3.4533 3.7639 3.7639 3.9304 3.9304 4.5503 4.5503 4.8833 4.8833 5.3310 5.3310 5.6546 5.6546 5.6891 5.6891 7.4143 7.4143 9.2387 9.2387 9.9364 9.9364 10.3717 10.3717 10.9650 10.9650 11.3645 11.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0064 0.3141 ( 5804 PWs) bands (ev): -25.0128 -25.0128 -24.9639 -24.9639 -24.7264 -24.7264 -24.6812 -24.6812 -14.7407 -14.7407 -11.6754 -11.6753 -11.2962 -11.2951 -11.0044 -11.0038 -9.2090 -9.1727 -9.0605 -9.0452 -8.9825 -8.9183 -8.7197 -8.6764 -8.5489 -8.5077 -8.4031 -8.3702 -8.2200 -8.2075 -8.0192 -7.9956 -7.9032 -7.8703 -7.8387 -7.8083 -7.7940 -7.7681 -7.7252 -7.6982 -1.7927 -1.7919 0.3900 0.3907 0.5128 0.5141 0.6437 0.6458 3.4817 3.4825 3.8309 3.8330 4.0334 4.0352 4.4986 4.5016 4.7749 4.7774 5.3535 5.3563 5.6692 5.6761 5.7673 5.7740 7.5082 7.5105 9.1205 9.1241 9.9504 9.9541 10.6812 10.6840 10.9404 10.9434 11.4145 11.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0064 0.5645 ( 5815 PWs) bands (ev): -24.9634 -24.9634 -24.8970 -24.8970 -24.7933 -24.7933 -24.7328 -24.7328 -14.7269 -14.7269 -11.6773 -11.6773 -11.3087 -11.3081 -11.0454 -11.0451 -9.2119 -9.1945 -9.0839 -9.0613 -9.0226 -8.9587 -8.8241 -8.8001 -8.4970 -8.4808 -8.3142 -8.2824 -8.1617 -8.1283 -8.0192 -7.9522 -7.9218 -7.8911 -7.8304 -7.8166 -7.7765 -7.7630 -7.7333 -7.7065 -1.7564 -1.7560 0.3561 0.3564 0.4874 0.4880 0.6470 0.6480 3.5292 3.5296 4.0668 4.0733 4.1563 4.1591 4.3617 4.3697 4.5794 4.5843 5.3796 5.3811 5.6941 5.6959 5.9165 5.9182 7.7920 7.7947 8.6695 8.6726 10.5338 10.5358 10.7249 10.7270 10.9773 10.9788 11.3113 11.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2436 0.0318 ( 5807 PWs) bands (ev): -25.0216 -25.0216 -24.9965 -24.9965 -24.7414 -24.7414 -24.6232 -24.6232 -14.7688 -14.7687 -11.6455 -11.6449 -11.2660 -11.2647 -10.9847 -10.9844 -9.1142 -9.0910 -9.0544 -9.0212 -8.9220 -8.8995 -8.8002 -8.7773 -8.5782 -8.5339 -8.4421 -8.4052 -8.1549 -8.1281 -8.0319 -8.0106 -7.9458 -7.9176 -7.8594 -7.8414 -7.8034 -7.7842 -7.7404 -7.7047 -1.7627 -1.7623 0.4055 0.4066 0.4694 0.4710 0.6506 0.6523 3.5082 3.5091 3.7875 3.7883 4.0392 4.0413 4.3594 4.3630 4.8499 4.8522 5.3454 5.3495 5.6571 5.6668 5.6890 5.6979 7.5193 7.5213 9.3084 9.3104 9.9460 9.9485 10.4149 10.4174 10.7601 10.7616 11.2907 11.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2436 0.2823 ( 5808 PWs) bands (ev): -25.0022 -25.0022 -24.9702 -24.9702 -24.7469 -24.7469 -24.6646 -24.6646 -14.7564 -14.7563 -11.6496 -11.6490 -11.2953 -11.2929 -11.0043 -11.0038 -9.2456 -9.2022 -9.0487 -9.0193 -8.9480 -8.9155 -8.7404 -8.7187 -8.4932 -8.4705 -8.3604 -8.3007 -8.2058 -8.1738 -8.0916 -8.0619 -7.9253 -7.9144 -7.8460 -7.8325 -7.7950 -7.7738 -7.7167 -7.6941 -1.7439 -1.7431 0.3957 0.3967 0.4554 0.4571 0.6351 0.6379 3.4791 3.4799 3.8981 3.8988 4.0676 4.0723 4.3946 4.3972 4.7437 4.7452 5.3572 5.3582 5.6666 5.6696 5.7529 5.7561 7.6096 7.6117 9.3655 9.3689 10.0493 10.0533 10.4164 10.4210 10.7876 10.7912 11.2824 11.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2436 0.5327 ( 5830 PWs) bands (ev): -24.9579 -24.9579 -24.9015 -24.9015 -24.7961 -24.7961 -24.7306 -24.7306 -14.7398 -14.7396 -11.6513 -11.6508 -11.3144 -11.3120 -11.0609 -11.0603 -9.3198 -9.2958 -9.0561 -9.0337 -8.9580 -8.9333 -8.6624 -8.6404 -8.4721 -8.4231 -8.3943 -8.3509 -8.2189 -8.2091 -8.0101 -7.9795 -7.9172 -7.8919 -7.8331 -7.8068 -7.7826 -7.7760 -7.7321 -7.7017 -1.7321 -1.7312 0.3569 0.3584 0.4602 0.4619 0.5975 0.6000 3.4881 3.4887 4.1424 4.1481 4.1697 4.1744 4.3917 4.4052 4.4887 4.4984 5.3695 5.3711 5.7250 5.7281 5.9212 5.9241 7.9093 7.9125 8.7368 8.7396 10.3725 10.3757 10.6456 10.6479 10.9851 10.9858 11.4054 11.4085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2436-0.4691 ( 5823 PWs) bands (ev): -24.9447 -24.9447 -24.9006 -24.9006 -24.8303 -24.8303 -24.7104 -24.7104 -14.7420 -14.7419 -11.6484 -11.6479 -11.2961 -11.2946 -11.0774 -11.0767 -9.2507 -9.2442 -9.0260 -9.0185 -8.9675 -8.9241 -8.8500 -8.7967 -8.4999 -8.4880 -8.2643 -8.2517 -8.1315 -8.1079 -8.0330 -8.0063 -7.9303 -7.9016 -7.8693 -7.8444 -7.7840 -7.7635 -7.7370 -7.7165 -1.7438 -1.7433 0.3490 0.3506 0.4742 0.4755 0.5880 0.5890 3.5269 3.5277 4.0795 4.0847 4.1847 4.1915 4.3280 4.3385 4.6056 4.6128 5.3819 5.3857 5.7644 5.7670 5.9363 5.9389 7.9062 7.9091 8.6046 8.6087 10.3524 10.3538 10.6716 10.6741 10.9252 10.9264 11.1759 11.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2436-0.2186 ( 5805 PWs) bands (ev): -25.0000 -25.0000 -24.9613 -24.9612 -24.7791 -24.7791 -24.6436 -24.6436 -14.7600 -14.7599 -11.6446 -11.6441 -11.2656 -11.2648 -11.0325 -11.0321 -9.1546 -9.1361 -9.0556 -9.0284 -8.9265 -8.8603 -8.8186 -8.7552 -8.5737 -8.5588 -8.4316 -8.4144 -8.1246 -8.1036 -8.0127 -7.9602 -7.9331 -7.9157 -7.8674 -7.8390 -7.7955 -7.7665 -7.7428 -7.7295 -1.7628 -1.7622 0.3786 0.3802 0.4815 0.4825 0.6190 0.6196 3.5433 3.5444 3.8421 3.8443 4.1338 4.1368 4.3202 4.3261 4.7997 4.8044 5.3622 5.3681 5.7197 5.7263 5.7979 5.8044 7.6032 7.6064 9.0404 9.0447 10.0186 10.0205 10.4636 10.4656 10.7070 10.7094 11.4341 11.4378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5064 0.1273 ( 5794 PWs) bands (ev): -25.0133 -25.0133 -24.9921 -24.9921 -24.7732 -24.7732 -24.6038 -24.6038 -14.7879 -14.7879 -11.6193 -11.6193 -11.2395 -11.2395 -10.9914 -10.9914 -9.1140 -9.1140 -9.0119 -9.0119 -8.8386 -8.8386 -8.7616 -8.7616 -8.6424 -8.6424 -8.4966 -8.4966 -8.0911 -8.0911 -8.0071 -8.0071 -7.9807 -7.9807 -7.8443 -7.8443 -7.8018 -7.8018 -7.7301 -7.7301 -1.7096 -1.7096 0.4026 0.4026 0.4055 0.4055 0.6663 0.6663 3.5988 3.5988 3.8233 3.8233 4.0744 4.0744 4.1899 4.1899 4.8394 4.8394 5.3732 5.3732 5.6735 5.6735 5.6845 5.6845 7.6601 7.6601 9.3273 9.3273 9.7661 9.7661 10.5079 10.5079 10.6576 10.6576 11.3393 11.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5064 0.3778 ( 5815 PWs) bands (ev): -24.9824 -24.9824 -24.9738 -24.9738 -24.7908 -24.7908 -24.6367 -24.6367 -14.7753 -14.7753 -11.6202 -11.6202 -11.2629 -11.2620 -11.0314 -11.0313 -9.2103 -9.1764 -9.0054 -8.9785 -8.9305 -8.8935 -8.7846 -8.7536 -8.5727 -8.5651 -8.3483 -8.3415 -8.0937 -8.0921 -8.0440 -8.0371 -7.9967 -7.9793 -7.8713 -7.8355 -7.7924 -7.7841 -7.7345 -7.7152 -1.7138 -1.7131 0.3827 0.3831 0.4128 0.4129 0.6275 0.6287 3.5532 3.5532 3.9035 3.9045 4.1247 4.1252 4.2518 4.2546 4.7763 4.7793 5.3741 5.3769 5.7108 5.7116 5.7853 5.7868 7.7266 7.7284 9.2202 9.2233 10.0013 10.0019 10.4614 10.4615 10.5418 10.5426 11.2071 11.2095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5064 0.6282 ( 5822 PWs) bands (ev): -24.9322 -24.9322 -24.9130 -24.9130 -24.8312 -24.8312 -24.7093 -24.7093 -14.7545 -14.7545 -11.6217 -11.6217 -11.3012 -11.3007 -11.0914 -11.0914 -9.3383 -9.3282 -9.0025 -8.9890 -8.9277 -8.9180 -8.6814 -8.6488 -8.4821 -8.4769 -8.3057 -8.2804 -8.2037 -8.1946 -8.0237 -8.0088 -7.9414 -7.9312 -7.8355 -7.8300 -7.7924 -7.7911 -7.7258 -7.7171 -1.7191 -1.7187 0.3495 0.3498 0.4261 0.4262 0.5659 0.5667 3.4866 3.4867 4.1366 4.1435 4.1972 4.1989 4.3350 4.3477 4.5592 4.5669 5.3868 5.3880 5.7751 5.7754 5.9554 5.9558 8.0294 8.0320 8.6872 8.6904 10.2536 10.2537 10.4742 10.4750 10.8975 10.8999 11.2744 11.2756 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 6.2402 ev ! total energy = -377.28478593 Ry Harris-Foulkes estimate = -377.28478593 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.84905003 Ry hartree contribution = 114.87197056 Ry xc contribution = -79.96402710 Ry ewald contribution = -240.34367936 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file K4CO4.save init_run : 12.94s CPU 29.02s WALL ( 1 calls) electrons : 413.36s CPU 425.24s WALL ( 1 calls) Called by init_run: wfcinit : 7.01s CPU 8.22s WALL ( 1 calls) potinit : 0.78s CPU 2.97s WALL ( 1 calls) Called by electrons: c_bands : 366.17s CPU 374.07s WALL ( 16 calls) sum_band : 39.95s CPU 40.98s WALL ( 16 calls) v_of_rho : 0.54s CPU 1.77s WALL ( 17 calls) v_h : 0.02s CPU 0.08s WALL ( 17 calls) v_xc : 0.51s CPU 1.01s WALL ( 17 calls) newd : 6.78s CPU 7.24s WALL ( 17 calls) mix_rho : 0.24s CPU 1.76s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.79s WALL ( 1386 calls) cegterg : 355.21s CPU 362.66s WALL ( 672 calls) Called by sum_band: sum_band:bec : 4.85s CPU 5.00s WALL ( 672 calls) addusdens : 2.43s CPU 2.51s WALL ( 16 calls) Called by *egterg: h_psi : 152.25s CPU 155.58s WALL ( 3457 calls) s_psi : 21.64s CPU 21.82s WALL ( 3457 calls) g_psi : 0.36s CPU 0.33s WALL ( 2743 calls) cdiaghg : 125.45s CPU 125.34s WALL ( 3415 calls) cegterg:over : 26.66s CPU 25.98s WALL ( 2743 calls) cegterg:upda : 7.18s CPU 7.96s WALL ( 2743 calls) cegterg:last : 3.12s CPU 3.32s WALL ( 672 calls) Called by h_psi: h_psi:vloc : 109.15s CPU 111.23s WALL ( 3457 calls) h_psi:vnl : 42.91s CPU 43.98s WALL ( 3457 calls) add_vuspsi : 16.35s CPU 17.73s WALL ( 3457 calls) General routines calbec : 35.86s CPU 35.33s WALL ( 4129 calls) fft : 0.93s CPU 2.34s WALL ( 511 calls) ffts : 0.03s CPU 0.04s WALL ( 132 calls) fftw : 121.22s CPU 122.43s WALL ( 658276 calls) interpolate : 0.18s CPU 0.22s WALL ( 132 calls) Parallel routines fft_scatter : 83.71s CPU 79.92s WALL ( 658919 calls) PWSCF : 7m17.45s CPU 8m32.75s WALL This run was terminated on: 23:11:22 9Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=