Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:24:28 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 42 12 3403 1640 252 Max 70 43 13 3408 1662 254 Sum 2485 1541 439 122543 59465 9093 bravais-lattice index = 14 lattice parameter (alat) = 11.2533 a.u. unit-cell volume = 1244.5340 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.253318 celldm(2)= 0.760873 celldm(3)= 1.203862 celldm(4)= 0.301704 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.760873 0.000000 ) a(3) = ( 0.000000 0.363211 1.147764 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.314279 -0.415904 ) b(3) = ( 0.000000 0.000000 0.871259 ) PseudoPot. # 1 for O read from file: /users/gautes/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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 4 for K read from file: /users/gautes/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) F 7.00 18.99840 F( 1.00) Se 6.00 78.96000 Se( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2178148), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.4356296), wk = 0.0083333 k( 4) = ( 0.0000000 0.2190466 -0.0693174), wk = 0.0166667 k( 5) = ( 0.0000000 0.2190466 0.1484974), wk = 0.0166667 k( 6) = ( 0.0000000 0.2190466 -0.5049470), wk = 0.0166667 k( 7) = ( 0.0000000 0.2190466 -0.2871322), wk = 0.0166667 k( 8) = ( 0.0000000 0.4380931 -0.1386348), wk = 0.0166667 k( 9) = ( 0.0000000 0.4380931 0.0791800), wk = 0.0166667 k( 10) = ( 0.0000000 0.4380931 -0.5742643), wk = 0.0166667 k( 11) = ( 0.0000000 0.4380931 -0.3564496), wk = 0.0166667 k( 12) = ( 0.0000000 -0.6571397 0.2079522), wk = 0.0083333 k( 13) = ( 0.0000000 -0.6571397 0.4257670), wk = 0.0166667 k( 14) = ( 0.0000000 -0.6571397 -0.2276774), wk = 0.0083333 k( 15) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 16) = ( 0.2000000 -0.0000000 0.2178148), wk = 0.0333333 k( 17) = ( 0.2000000 -0.0000000 -0.4356296), wk = 0.0166667 k( 18) = ( 0.2000000 0.2190466 -0.0693174), wk = 0.0333333 k( 19) = ( 0.2000000 0.2190466 0.1484974), wk = 0.0333333 k( 20) = ( 0.2000000 0.2190466 -0.5049470), wk = 0.0333333 k( 21) = ( 0.2000000 0.2190466 -0.2871322), wk = 0.0333333 k( 22) = ( 0.2000000 0.4380931 -0.1386348), wk = 0.0333333 k( 23) = ( 0.2000000 0.4380931 0.0791800), wk = 0.0333333 k( 24) = ( 0.2000000 0.4380931 -0.5742643), wk = 0.0333333 k( 25) = ( 0.2000000 0.4380931 -0.3564496), wk = 0.0333333 k( 26) = ( 0.2000000 -0.6571397 0.2079522), wk = 0.0166667 k( 27) = ( 0.2000000 -0.6571397 0.4257670), wk = 0.0333333 k( 28) = ( 0.2000000 -0.6571397 -0.2276774), wk = 0.0166667 k( 29) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 30) = ( 0.4000000 -0.0000000 0.2178148), wk = 0.0333333 k( 31) = ( 0.4000000 -0.0000000 -0.4356296), wk = 0.0166667 k( 32) = ( 0.4000000 0.2190466 -0.0693174), wk = 0.0333333 k( 33) = ( 0.4000000 0.2190466 0.1484974), wk = 0.0333333 k( 34) = ( 0.4000000 0.2190466 -0.5049470), wk = 0.0333333 k( 35) = ( 0.4000000 0.2190466 -0.2871322), wk = 0.0333333 k( 36) = ( 0.4000000 0.4380931 -0.1386348), wk = 0.0333333 k( 37) = ( 0.4000000 0.4380931 0.0791800), wk = 0.0333333 k( 38) = ( 0.4000000 0.4380931 -0.5742643), wk = 0.0333333 k( 39) = ( 0.4000000 0.4380931 -0.3564496), wk = 0.0333333 k( 40) = ( 0.4000000 -0.6571397 0.2079522), wk = 0.0166667 k( 41) = ( 0.4000000 -0.6571397 0.4257670), wk = 0.0333333 k( 42) = ( 0.4000000 -0.6571397 -0.2276774), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0166667 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0166667 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0166667 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0166667 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0083333 k( 15) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0166667 k( 16) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0333333 k( 17) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0166667 k( 18) = ( 0.2000000 0.1666667 -0.0000000), wk = 0.0333333 k( 19) = ( 0.2000000 0.1666667 0.2500000), wk = 0.0333333 k( 20) = ( 0.2000000 0.1666667 -0.5000000), wk = 0.0333333 k( 21) = ( 0.2000000 0.1666667 -0.2500000), wk = 0.0333333 k( 22) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0333333 k( 23) = ( 0.2000000 0.3333333 0.2500000), wk = 0.0333333 k( 24) = ( 0.2000000 0.3333333 -0.5000000), wk = 0.0333333 k( 25) = ( 0.2000000 0.3333333 -0.2500000), wk = 0.0333333 k( 26) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 27) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0333333 k( 28) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0166667 k( 29) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0166667 k( 30) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0333333 k( 31) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0166667 k( 32) = ( 0.4000000 0.1666667 -0.0000000), wk = 0.0333333 k( 33) = ( 0.4000000 0.1666667 0.2500000), wk = 0.0333333 k( 34) = ( 0.4000000 0.1666667 -0.5000000), wk = 0.0333333 k( 35) = ( 0.4000000 0.1666667 -0.2500000), wk = 0.0333333 k( 36) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0333333 k( 37) = ( 0.4000000 0.3333333 0.2500000), wk = 0.0333333 k( 38) = ( 0.4000000 0.3333333 -0.5000000), wk = 0.0333333 k( 39) = ( 0.4000000 0.3333333 -0.2500000), wk = 0.0333333 k( 40) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0166667 k( 41) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0333333 k( 42) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0166667 Dense grid: 122543 G-vectors FFT dimensions: ( 72, 50, 80) Smooth grid: 59465 G-vectors FFT dimensions: ( 54, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 428, 82) NL pseudopotentials 0.59 Mb ( 214, 180) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3404) G-vector shells 0.03 Mb ( 3367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 428, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.45 Mb ( 180, 2, 82) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.96218, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 17.2 secs total energy = -384.74549185 Ry Harris-Foulkes estimate = -387.08159721 Ry estimated scf accuracy < 2.98621407 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 4.0 total cpu time spent up to now is 30.7 secs total energy = -384.49597423 Ry Harris-Foulkes estimate = -388.27047959 Ry estimated scf accuracy < 9.68723193 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 3.5 total cpu time spent up to now is 42.3 secs total energy = -386.36320914 Ry Harris-Foulkes estimate = -386.50680471 Ry estimated scf accuracy < 0.41640331 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 2.1 total cpu time spent up to now is 50.8 secs total energy = -386.40574419 Ry Harris-Foulkes estimate = -386.41933021 Ry estimated scf accuracy < 0.04155594 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-05, avg # of iterations = 4.8 total cpu time spent up to now is 61.7 secs total energy = -386.40893655 Ry Harris-Foulkes estimate = -386.41136513 Ry estimated scf accuracy < 0.00601586 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-06, avg # of iterations = 5.5 total cpu time spent up to now is 74.5 secs total energy = -386.41053835 Ry Harris-Foulkes estimate = -386.41120239 Ry estimated scf accuracy < 0.00170316 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 2.1 total cpu time spent up to now is 82.9 secs total energy = -386.41077476 Ry Harris-Foulkes estimate = -386.41078700 Ry estimated scf accuracy < 0.00002962 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 4.3 total cpu time spent up to now is 97.4 secs total energy = -386.41079419 Ry Harris-Foulkes estimate = -386.41079567 Ry estimated scf accuracy < 0.00000406 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 2.3 total cpu time spent up to now is 105.8 secs total energy = -386.41079428 Ry Harris-Foulkes estimate = -386.41079453 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 116.9 secs total energy = -386.41079455 Ry Harris-Foulkes estimate = -386.41079457 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.5 total cpu time spent up to now is 124.5 secs total energy = -386.41079454 Ry Harris-Foulkes estimate = -386.41079455 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 135.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7417 PWs) bands (ev): -25.0079 -25.0079 -24.9980 -24.9980 -21.4197 -21.4197 -21.3784 -21.3784 -17.0862 -17.0862 -17.0430 -17.0430 -15.0009 -15.0009 -14.9239 -14.9239 -8.7175 -8.7175 -8.6732 -8.6732 -8.4746 -8.4746 -8.4278 -8.4278 -8.4067 -8.4067 -8.3762 -8.3762 -7.7291 -7.7291 -7.6175 -7.6175 -4.2864 -4.2864 -4.2641 -4.2641 -2.8905 -2.8905 -2.8070 -2.8070 -2.3395 -2.3395 -2.2520 -2.2520 -1.1312 -1.1312 -1.0278 -1.0278 -0.9666 -0.9666 -0.8716 -0.8716 0.4786 0.4786 0.6561 0.6561 1.1030 1.1030 1.3007 1.3007 1.6828 1.6828 1.7007 1.7007 1.7603 1.7603 2.0106 2.0106 7.4167 7.4167 7.7930 7.7930 7.8388 7.8388 8.5151 8.5151 8.9703 8.9703 9.5278 9.5278 10.0425 10.0425 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2178 ( 7437 PWs) bands (ev): -25.0071 -25.0071 -24.9985 -24.9985 -21.4205 -21.4205 -21.3787 -21.3787 -17.0814 -17.0814 -17.0457 -17.0457 -14.9898 -14.9898 -14.9353 -14.9353 -8.7180 -8.7180 -8.6781 -8.6781 -8.4750 -8.4750 -8.4354 -8.4354 -8.4051 -8.4051 -8.3776 -8.3776 -7.7035 -7.7035 -7.6241 -7.6241 -4.2968 -4.2968 -4.2629 -4.2629 -2.9009 -2.9009 -2.7925 -2.7925 -2.3658 -2.3658 -2.2626 -2.2626 -1.1105 -1.1105 -1.0275 -1.0275 -0.9847 -0.9847 -0.8399 -0.8399 0.4839 0.4839 0.6136 0.6136 1.1148 1.1148 1.2900 1.2900 1.5276 1.5276 1.7814 1.7814 1.9382 1.9382 1.9724 1.9724 7.5003 7.5003 7.6937 7.6937 7.8577 7.8577 8.3079 8.3079 9.3110 9.3110 9.3910 9.3910 10.1358 10.1358 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.4356 ( 7446 PWs) bands (ev): -25.0062 -25.0062 -24.9992 -24.9992 -21.4212 -21.4212 -21.3791 -21.3791 -17.0756 -17.0756 -17.0496 -17.0496 -14.9646 -14.9646 -14.9607 -14.9607 -8.7184 -8.7184 -8.6831 -8.6831 -8.4753 -8.4753 -8.4420 -8.4420 -8.4049 -8.4049 -8.3784 -8.3784 -7.6663 -7.6663 -7.6425 -7.6425 -4.3054 -4.3054 -4.2639 -4.2639 -2.9258 -2.9258 -2.7551 -2.7551 -2.4009 -2.4009 -2.2713 -2.2713 -1.0659 -1.0659 -1.0494 -1.0494 -1.0066 -1.0066 -0.8074 -0.8074 0.4789 0.4789 0.5869 0.5869 1.1280 1.1280 1.2782 1.2782 1.4756 1.4756 1.8173 1.8173 1.9198 1.9198 2.0674 2.0674 7.5878 7.5878 7.5926 7.5926 7.8830 7.8830 8.2213 8.2213 9.2277 9.2277 9.6043 9.6043 9.9239 9.9239 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 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 0.0000 0.0000 k = 0.0000 0.2190-0.0693 ( 7428 PWs) bands (ev): -25.0061 -25.0061 -24.9976 -24.9976 -21.4079 -21.4079 -21.3715 -21.3715 -17.1066 -17.1066 -17.0653 -17.0653 -14.9932 -14.9932 -14.9244 -14.9244 -8.7388 -8.7388 -8.6976 -8.6976 -8.5039 -8.5039 -8.4631 -8.4631 -8.4279 -8.4279 -8.4101 -8.4101 -7.7678 -7.7678 -7.6489 -7.6489 -4.0522 -4.0522 -4.0186 -4.0186 -2.8498 -2.8498 -2.7647 -2.7647 -2.3637 -2.3637 -2.2756 -2.2756 -1.1534 -1.1534 -1.0521 -1.0521 -1.0059 -1.0059 -0.8121 -0.8121 0.4036 0.4036 0.5341 0.5341 1.1674 1.1674 1.3236 1.3236 1.7340 1.7340 1.7638 1.7638 1.8060 1.8060 1.9932 1.9932 7.3586 7.3586 7.4081 7.4081 7.5026 7.5026 8.7004 8.7004 8.9599 8.9599 9.5088 9.5088 10.2327 10.2327 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 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 0.0000 0.0000 k = 0.0000 0.2190 0.1485 ( 7439 PWs) bands (ev): -25.0059 -25.0059 -24.9978 -24.9978 -21.4078 -21.4078 -21.3714 -21.3714 -17.1066 -17.1066 -17.0666 -17.0666 -14.9899 -14.9899 -14.9278 -14.9278 -8.7262 -8.7262 -8.6884 -8.6884 -8.4895 -8.4895 -8.4527 -8.4527 -8.4273 -8.4273 -8.4117 -8.4117 -7.7905 -7.7905 -7.6793 -7.6793 -4.0591 -4.0591 -4.0044 -4.0044 -2.8529 -2.8529 -2.7673 -2.7673 -2.3528 -2.3528 -2.2631 -2.2631 -1.1898 -1.1898 -1.0782 -1.0782 -0.9778 -0.9778 -0.8232 -0.8232 0.4032 0.4032 0.5907 0.5907 1.1563 1.1563 1.3379 1.3379 1.5631 1.5631 1.7650 1.7650 1.9701 1.9701 1.9858 1.9858 7.3621 7.3621 7.4068 7.4068 7.5163 7.5163 8.3568 8.3568 9.1768 9.1768 9.6955 9.6955 10.0874 10.0875 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 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 0.0000 0.0000 k = 0.0000 0.2190-0.5049 ( 7422 PWs) bands (ev): -25.0048 -25.0048 -24.9986 -24.9986 -21.4088 -21.4088 -21.3718 -21.3718 -17.0999 -17.0999 -17.0704 -17.0704 -14.9684 -14.9684 -14.9495 -14.9495 -8.7270 -8.7270 -8.7013 -8.7013 -8.4893 -8.4893 -8.4669 -8.4669 -8.4272 -8.4272 -8.4112 -8.4112 -7.7483 -7.7483 -7.6869 -7.6869 -4.0654 -4.0654 -4.0092 -4.0092 -2.8777 -2.8777 -2.7320 -2.7320 -2.3875 -2.3875 -2.2738 -2.2738 -1.1765 -1.1765 -1.0794 -1.0794 -0.9984 -0.9984 -0.7824 -0.7824 0.3912 0.3912 0.5609 0.5609 1.1741 1.1741 1.3210 1.3210 1.5415 1.5415 1.7972 1.7972 1.9325 1.9325 2.0912 2.0912 7.3153 7.3153 7.4669 7.4669 7.5879 7.5879 8.1320 8.1320 9.2327 9.2327 9.8135 9.8135 9.8814 9.8814 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 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 0.0000 0.0000 k = 0.0000 0.2190-0.2871 ( 7430 PWs) bands (ev): -25.0050 -25.0050 -24.9984 -24.9984 -21.4089 -21.4089 -21.3720 -21.3720 -17.1001 -17.1001 -17.0689 -17.0689 -14.9766 -14.9766 -14.9413 -14.9413 -8.7406 -8.7406 -8.7099 -8.7099 -8.5032 -8.5032 -8.4768 -8.4768 -8.4227 -8.4227 -8.4135 -8.4135 -7.7310 -7.7310 -7.6527 -7.6527 -4.0592 -4.0592 -4.0227 -4.0227 -2.8729 -2.8729 -2.7300 -2.7300 -2.3985 -2.3985 -2.2866 -2.2866 -1.1229 -1.1229 -1.0758 -1.0758 -1.0233 -1.0233 -0.7694 -0.7694 0.3809 0.3809 0.5168 0.5168 1.1887 1.1887 1.3034 1.3034 1.6414 1.6414 1.7947 1.7947 1.9430 1.9430 1.9932 1.9932 7.3208 7.3208 7.4605 7.4605 7.5709 7.5709 8.2988 8.2988 9.2243 9.2243 9.6561 9.6561 9.9923 9.9923 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 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 0.0000 0.0000 k = 0.0000 0.4381-0.1386 ( 7430 PWs) bands (ev): -25.0021 -25.0021 -24.9973 -24.9973 -21.3822 -21.3822 -21.3595 -21.3595 -17.1475 -17.1475 -17.1101 -17.1101 -14.9759 -14.9759 -14.9272 -14.9272 -8.8114 -8.8114 -8.7700 -8.7700 -8.5655 -8.5655 -8.5433 -8.5433 -8.4472 -8.4472 -8.4395 -8.4395 -7.8140 -7.8140 -7.6782 -7.6782 -3.5785 -3.5785 -3.5430 -3.5430 -2.8243 -2.8243 -2.6498 -2.6498 -2.4293 -2.4293 -2.3581 -2.3581 -1.2457 -1.2457 -1.1092 -1.1092 -0.9372 -0.9372 -0.6385 -0.6385 0.1682 0.1682 0.3832 0.3832 1.3023 1.3023 1.3772 1.3772 1.7633 1.7633 1.8358 1.8358 1.9536 1.9536 1.9603 1.9603 6.5603 6.5603 6.7573 6.7573 7.3747 7.3747 8.7601 8.7601 9.0808 9.0808 9.9540 9.9540 10.0233 10.0233 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 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 0.0000 0.0000 k = 0.0000 0.4381 0.0792 ( 7432 PWs) bands (ev): -25.0024 -25.0024 -24.9971 -24.9971 -21.3814 -21.3814 -21.3590 -21.3590 -17.1506 -17.1506 -17.1108 -17.1108 -14.9788 -14.9788 -14.9242 -14.9242 -8.7842 -8.7842 -8.7456 -8.7456 -8.5595 -8.5595 -8.5250 -8.5250 -8.4529 -8.4529 -8.4387 -8.4387 -7.8560 -7.8560 -7.7194 -7.7194 -3.5916 -3.5916 -3.5171 -3.5171 -2.8182 -2.8182 -2.6720 -2.6720 -2.4060 -2.4060 -2.3328 -2.3328 -1.2667 -1.2667 -1.0806 -1.0806 -0.9712 -0.9712 -0.6828 -0.6828 0.2024 0.2024 0.4207 0.4207 1.2813 1.2813 1.4002 1.4002 1.6756 1.6756 1.7513 1.7513 1.9674 1.9674 2.0927 2.0927 6.5690 6.5690 6.7343 6.7343 7.3502 7.3502 8.8014 8.8014 8.9931 8.9931 9.8984 9.8984 10.1009 10.1009 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 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 0.0000 0.0000 k = 0.0000 0.4381-0.5743 ( 7435 PWs) bands (ev): -25.0017 -25.0017 -24.9978 -24.9978 -21.3818 -21.3818 -21.3591 -21.3591 -17.1478 -17.1478 -17.1131 -17.1131 -14.9675 -14.9675 -14.9357 -14.9357 -8.7696 -8.7696 -8.7530 -8.7530 -8.5459 -8.5459 -8.5310 -8.5310 -8.4541 -8.4541 -8.4373 -8.4373 -7.8533 -7.8533 -7.7387 -7.7387 -3.5953 -3.5953 -3.5116 -3.5116 -2.8366 -2.8366 -2.6549 -2.6549 -2.4063 -2.4063 -2.3247 -2.3247 -1.2918 -1.2918 -1.0740 -1.0740 -1.0038 -1.0038 -0.6743 -0.6743 0.2346 0.2346 0.4135 0.4135 1.2894 1.2894 1.3935 1.3935 1.6488 1.6488 1.7601 1.7601 1.9444 1.9444 2.1681 2.1681 6.5398 6.5398 6.7446 6.7446 7.4184 7.4184 8.4849 8.4849 9.0970 9.0970 9.7223 9.7223 10.3010 10.3010 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 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 0.0000 0.0000 k = 0.0000 0.4381-0.3564 ( 7449 PWs) bands (ev): -25.0012 -25.0012 -24.9981 -24.9981 -21.3826 -21.3826 -21.3596 -21.3596 -17.1446 -17.1446 -17.1127 -17.1127 -14.9618 -14.9618 -14.9415 -14.9415 -8.8009 -8.8009 -8.7721 -8.7721 -8.5570 -8.5570 -8.5465 -8.5465 -8.4482 -8.4482 -8.4386 -8.4386 -7.8120 -7.8120 -7.6955 -7.6955 -3.5846 -3.5846 -3.5352 -3.5352 -2.8439 -2.8439 -2.6297 -2.6297 -2.4300 -2.4300 -2.3509 -2.3509 -1.2762 -1.2762 -1.0943 -1.0943 -0.9762 -0.9762 -0.6305 -0.6305 0.2078 0.2078 0.3727 0.3727 1.3157 1.3157 1.3652 1.3652 1.7609 1.7609 1.7748 1.7748 1.9299 1.9299 2.0805 2.0805 6.5307 6.5307 6.7674 6.7674 7.4418 7.4418 8.4980 8.4980 9.0997 9.0997 9.8028 9.8028 10.3652 10.3652 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 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 0.0000 0.0000 k = 0.0000-0.6571 0.2080 ( 7430 PWs) bands (ev): -24.9990 -24.9990 -24.9982 -24.9982 -21.3660 -21.3660 -21.3566 -21.3566 -17.1681 -17.1681 -17.1326 -17.1326 -14.9653 -14.9653 -14.9306 -14.9306 -8.8637 -8.8637 -8.8163 -8.8163 -8.5854 -8.5854 -8.5748 -8.5748 -8.4518 -8.4518 -8.4497 -8.4497 -7.8276 -7.8276 -7.6825 -7.6825 -3.3053 -3.3053 -3.2903 -3.2903 -2.8832 -2.8832 -2.5456 -2.5456 -2.5020 -2.5020 -2.4307 -2.4307 -1.3219 -1.3219 -1.1348 -1.1348 -0.7638 -0.7638 -0.5513 -0.5513 0.0456 0.0456 0.2713 0.2713 1.3783 1.3783 1.4063 1.4063 1.7520 1.7520 1.9188 1.9188 1.9382 1.9382 1.9978 1.9978 6.1415 6.1415 6.3831 6.3831 7.3599 7.3599 8.8086 8.8086 9.0477 9.0478 9.8672 9.8672 10.5598 10.5598 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 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 0.0000 0.0000 k = 0.0000-0.6571 0.4258 ( 7440 PWs) bands (ev): -24.9992 -24.9992 -24.9981 -24.9981 -21.3654 -21.3654 -21.3563 -21.3563 -17.1698 -17.1698 -17.1338 -17.1338 -14.9657 -14.9657 -14.9301 -14.9301 -8.8398 -8.8398 -8.7976 -8.7976 -8.5840 -8.5840 -8.5645 -8.5645 -8.4531 -8.4531 -8.4498 -8.4498 -7.8564 -7.8564 -7.7154 -7.7154 -3.3214 -3.3214 -3.2656 -3.2656 -2.8858 -2.8858 -2.5528 -2.5528 -2.4883 -2.4883 -2.4154 -2.4154 -1.3210 -1.3210 -1.1243 -1.1243 -0.7979 -0.7979 -0.5930 -0.5930 0.0938 0.0938 0.2826 0.2826 1.3759 1.3759 1.4090 1.4090 1.7454 1.7454 1.7704 1.7704 1.9395 1.9395 2.1505 2.1505 6.1461 6.1461 6.3628 6.3628 7.3533 7.3533 8.7867 8.7867 9.0426 9.0426 9.7695 9.7695 10.5979 10.5980 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 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 0.0000 0.0000 k = 0.0000-0.6571-0.2277 ( 7438 PWs) bands (ev): -24.9994 -24.9994 -24.9980 -24.9980 -21.3649 -21.3649 -21.3559 -21.3559 -17.1714 -17.1714 -17.1349 -17.1349 -14.9661 -14.9661 -14.9297 -14.9297 -8.8118 -8.8118 -8.7835 -8.7835 -8.5736 -8.5736 -8.5589 -8.5589 -8.4539 -8.4539 -8.4506 -8.4506 -7.8860 -7.8860 -7.7509 -7.7509 -3.3281 -3.3281 -3.2511 -3.2511 -2.8858 -2.8858 -2.5596 -2.5596 -2.4803 -2.4803 -2.3961 -2.3961 -1.3199 -1.3199 -1.1140 -1.1140 -0.8248 -0.8248 -0.6367 -0.6367 0.1174 0.1174 0.3147 0.3147 1.3740 1.3740 1.4111 1.4111 1.6941 1.6941 1.7389 1.7389 1.9445 1.9445 2.2258 2.2258 6.1516 6.1516 6.3438 6.3438 7.3487 7.3487 8.8229 8.8229 8.9542 8.9542 9.6673 9.6673 10.5339 10.5339 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 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 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 7451 PWs) bands (ev): -25.0068 -25.0068 -24.9988 -24.9988 -21.4160 -21.4160 -21.3826 -21.3826 -17.0805 -17.0805 -17.0455 -17.0455 -14.9975 -14.9975 -14.9351 -14.9351 -8.7229 -8.7229 -8.6895 -8.6895 -8.4844 -8.4844 -8.4536 -8.4536 -8.4092 -8.4092 -8.3849 -8.3849 -7.6678 -7.6678 -7.5772 -7.5772 -4.2768 -4.2768 -4.2614 -4.2614 -2.8743 -2.8743 -2.7670 -2.7670 -2.3766 -2.3766 -2.2594 -2.2594 -1.1789 -1.1789 -1.0714 -1.0714 -0.9428 -0.9428 -0.8061 -0.8061 0.4668 0.4668 0.6117 0.6117 1.1724 1.1724 1.3281 1.3281 1.5209 1.5209 1.6454 1.6454 1.8227 1.8227 1.9349 1.9349 7.4356 7.4356 7.7831 7.7831 7.9350 7.9350 8.6115 8.6115 9.2691 9.2691 9.4179 9.4179 10.2528 10.2528 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 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 0.0000 0.0000 k = 0.2000-0.0000 0.2178 ( 7440 PWs) bands (ev): -25.0062 -25.0062 -24.9992 -24.9992 -21.4167 -21.4167 -21.3830 -21.3830 -17.0764 -17.0764 -17.0475 -17.0475 -14.9886 -14.9886 -14.9444 -14.9444 -8.7239 -8.7239 -8.6940 -8.6940 -8.4845 -8.4845 -8.4593 -8.4593 -8.4074 -8.4074 -8.3856 -8.3856 -7.6471 -7.6471 -7.5814 -7.5814 -4.2868 -4.2868 -4.2614 -4.2614 -2.8575 -2.8575 -2.7821 -2.7821 -2.4033 -2.4033 -2.2663 -2.2663 -1.1639 -1.1639 -1.0819 -1.0819 -0.9420 -0.9420 -0.7784 -0.7784 0.4722 0.4722 0.5688 0.5688 1.1867 1.1867 1.3191 1.3191 1.4540 1.4540 1.7306 1.7306 1.7780 1.7780 2.0240 2.0240 7.4396 7.4396 7.8032 7.8032 7.9350 7.9350 8.5191 8.5191 9.2867 9.2867 9.5671 9.5671 9.9651 9.9651 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 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 0.0000 0.0000 k = 0.2000-0.0000-0.4356 ( 7446 PWs) bands (ev): -25.0054 -25.0054 -24.9998 -24.9998 -21.4174 -21.4174 -21.3834 -21.3834 -17.0714 -17.0714 -17.0503 -17.0503 -14.9683 -14.9683 -14.9652 -14.9652 -8.7247 -8.7247 -8.6986 -8.6986 -8.4846 -8.4846 -8.4644 -8.4644 -8.4064 -8.4064 -8.3860 -8.3860 -7.6184 -7.6184 -7.5937 -7.5937 -4.2950 -4.2950 -4.2635 -4.2635 -2.8601 -2.8601 -2.7716 -2.7716 -2.4353 -2.4353 -2.2726 -2.2726 -1.1386 -1.1386 -1.1046 -1.1046 -0.9400 -0.9400 -0.7513 -0.7513 0.4749 0.4749 0.5321 0.5321 1.2036 1.2036 1.3079 1.3079 1.4229 1.4229 1.7252 1.7252 1.7964 1.7964 2.1014 2.1014 7.4235 7.4235 7.8211 7.8211 7.9590 7.9590 8.5070 8.5070 9.1620 9.1620 9.7392 9.7392 9.8314 9.8314 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 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 0.0000 0.0000 k = 0.2000 0.2190-0.0693 ( 7430 PWs) bands (ev): -25.0052 -25.0052 -24.9983 -24.9983 -21.4046 -21.4046 -21.3752 -21.3752 -17.1001 -17.1001 -17.0665 -17.0665 -14.9935 -14.9935 -14.9377 -14.9377 -8.7403 -8.7403 -8.7084 -8.7084 -8.5045 -8.5045 -8.4778 -8.4778 -8.4237 -8.4237 -8.4008 -8.4008 -7.7336 -7.7336 -7.6358 -7.6358 -4.0453 -4.0453 -4.0168 -4.0168 -2.8257 -2.8257 -2.7385 -2.7385 -2.3951 -2.3951 -2.2752 -2.2752 -1.2027 -1.2027 -1.1043 -1.1043 -0.9517 -0.9517 -0.7684 -0.7684 0.4140 0.4140 0.5135 0.5135 1.1954 1.1954 1.3346 1.3346 1.5279 1.5279 1.7190 1.7190 1.8773 1.8773 1.9574 1.9574 7.2891 7.2891 7.4414 7.4414 7.6336 7.6336 8.8591 8.8591 9.2010 9.2010 9.3219 9.3219 10.2918 10.2918 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 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 0.0000 0.0000 k = 0.2000 0.2190 0.1485 ( 7448 PWs) bands (ev): -25.0050 -25.0050 -24.9984 -24.9984 -21.4045 -21.4045 -21.3751 -21.3751 -17.1002 -17.1002 -17.0677 -17.0677 -14.9908 -14.9908 -14.9405 -14.9405 -8.7266 -8.7266 -8.6982 -8.6982 -8.4914 -8.4914 -8.4672 -8.4672 -8.4286 -8.4286 -8.3994 -8.3994 -7.7565 -7.7565 -7.6649 -7.6649 -4.0502 -4.0502 -4.0047 -4.0047 -2.8238 -2.8238 -2.7396 -2.7396 -2.3906 -2.3906 -2.2700 -2.2700 -1.2375 -1.2375 -1.0747 -1.0747 -0.9720 -0.9720 -0.7830 -0.7830 0.4108 0.4108 0.5661 0.5661 1.1851 1.1851 1.3424 1.3424 1.4754 1.4754 1.7576 1.7576 1.8157 1.8157 2.0361 2.0361 7.2642 7.2642 7.4375 7.4375 7.6586 7.6586 8.5881 8.5881 9.2836 9.2836 9.5106 9.5106 10.1438 10.1438 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 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 0.0000 0.0000 k = 0.2000 0.2190-0.5049 ( 7445 PWs) bands (ev): -25.0041 -25.0041 -24.9991 -24.9991 -21.4055 -21.4055 -21.3756 -21.3756 -17.0944 -17.0944 -17.0704 -17.0704 -14.9736 -14.9736 -14.9582 -14.9582 -8.7287 -8.7287 -8.7094 -8.7094 -8.4915 -8.4915 -8.4799 -8.4799 -8.4244 -8.4244 -8.4014 -8.4014 -7.7202 -7.7202 -7.6693 -7.6693 -4.0565 -4.0565 -4.0105 -4.0105 -2.8195 -2.8195 -2.7388 -2.7388 -2.4224 -2.4224 -2.2779 -2.2779 -1.2357 -1.2357 -1.0786 -1.0786 -0.9713 -0.9713 -0.7468 -0.7468 0.3991 0.3991 0.5340 0.5340 1.2007 1.2007 1.3249 1.3249 1.4709 1.4709 1.7520 1.7520 1.8218 1.8218 2.1205 2.1205 7.2415 7.2415 7.4634 7.4634 7.7068 7.7068 8.5013 8.5013 9.1687 9.1687 9.7118 9.7118 10.0031 10.0031 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 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 0.0000 0.0000 k = 0.2000 0.2190-0.2871 ( 7433 PWs) bands (ev): -25.0043 -25.0043 -24.9989 -24.9989 -21.4056 -21.4056 -21.3757 -21.3757 -17.0945 -17.0945 -17.0691 -17.0691 -14.9801 -14.9801 -14.9515 -14.9515 -8.7434 -8.7434 -8.7189 -8.7189 -8.5045 -8.5045 -8.4885 -8.4885 -8.4190 -8.4190 -8.4039 -8.4039 -7.7016 -7.7016 -7.6372 -7.6372 -4.0520 -4.0520 -4.0223 -4.0223 -2.8186 -2.8186 -2.7409 -2.7409 -2.4258 -2.4258 -2.2834 -2.2834 -1.1980 -1.1980 -1.1137 -1.1137 -0.9494 -0.9494 -0.7315 -0.7315 0.3939 0.3939 0.4906 0.4906 1.2146 1.2146 1.3124 1.3124 1.5158 1.5158 1.7424 1.7424 1.8398 1.8398 2.0633 2.0633 7.2608 7.2608 7.4749 7.4749 7.6836 7.6836 8.6422 8.6422 9.1860 9.1860 9.6478 9.6478 9.9802 9.9802 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 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 0.0000 0.0000 k = 0.2000 0.4381-0.1386 ( 7430 PWs) bands (ev): -25.0016 -25.0016 -24.9976 -24.9976 -21.3801 -21.3801 -21.3618 -21.3618 -17.1394 -17.1394 -17.1089 -17.1089 -14.9840 -14.9840 -14.9442 -14.9442 -8.7876 -8.7876 -8.7547 -8.7547 -8.5494 -8.5494 -8.5287 -8.5287 -8.4436 -8.4436 -8.4296 -8.4296 -7.8287 -7.8287 -7.7151 -7.7151 -3.5732 -3.5732 -3.5394 -3.5394 -2.7762 -2.7762 -2.6756 -2.6756 -2.4370 -2.4370 -2.3490 -2.3490 -1.2754 -1.2754 -1.1599 -1.1599 -0.8732 -0.8732 -0.6208 -0.6208 0.2092 0.2092 0.3820 0.3820 1.2694 1.2694 1.3383 1.3383 1.5509 1.5509 1.7762 1.7762 1.9907 1.9907 2.0388 2.0388 6.5807 6.5807 6.7495 6.7495 7.4900 7.4900 9.0054 9.0054 9.1449 9.1449 9.4775 9.4775 10.3856 10.3856 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 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 0.0000 0.0000 k = 0.2000 0.4381 0.0792 ( 7420 PWs) bands (ev): -25.0018 -25.0018 -24.9975 -24.9975 -21.3794 -21.3794 -21.3612 -21.3612 -17.1423 -17.1423 -17.1098 -17.1098 -14.9863 -14.9863 -14.9418 -14.9418 -8.7598 -8.7598 -8.7312 -8.7312 -8.5370 -8.5370 -8.5088 -8.5088 -8.4496 -8.4496 -8.4303 -8.4303 -7.8747 -7.8747 -7.7583 -7.7583 -3.5818 -3.5818 -3.5174 -3.5174 -2.7691 -2.7691 -2.6790 -2.6790 -2.4277 -2.4277 -2.3360 -2.3360 -1.2903 -1.2903 -1.1391 -1.1391 -0.9063 -0.9063 -0.6642 -0.6642 0.2446 0.2446 0.4188 0.4188 1.2453 1.2453 1.3541 1.3541 1.5232 1.5232 1.7971 1.7971 1.9001 1.9001 2.1309 2.1309 6.5692 6.5692 6.7208 6.7208 7.4869 7.4869 9.0013 9.0013 9.1069 9.1069 9.3952 9.3952 10.4235 10.4235 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 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 0.0000 0.0000 k = 0.2000 0.4381-0.5743 ( 7425 PWs) bands (ev): -25.0012 -25.0012 -24.9981 -24.9981 -21.3797 -21.3797 -21.3613 -21.3613 -17.1399 -17.1399 -17.1116 -17.1116 -14.9772 -14.9772 -14.9512 -14.9512 -8.7482 -8.7482 -8.7338 -8.7338 -8.5252 -8.5252 -8.5089 -8.5089 -8.4527 -8.4527 -8.4309 -8.4309 -7.8729 -7.8729 -7.7786 -7.7786 -3.5845 -3.5845 -3.5136 -3.5136 -2.7812 -2.7812 -2.6650 -2.6650 -2.4378 -2.4378 -2.3287 -2.3287 -1.3114 -1.3114 -1.1253 -1.1253 -0.9353 -0.9353 -0.6591 -0.6591 0.2666 0.2666 0.4171 0.4171 1.2456 1.2456 1.3447 1.3447 1.5272 1.5272 1.7958 1.7958 1.8826 1.8826 2.1921 2.1921 6.5417 6.5417 6.7252 6.7252 7.5411 7.5411 8.7520 8.7520 9.0870 9.0870 9.5206 9.5206 10.3828 10.3828 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 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 0.0000 0.0000 k = 0.2000 0.4381-0.3564 ( 7430 PWs) bands (ev): -25.0008 -25.0008 -24.9983 -24.9983 -21.3805 -21.3805 -21.3619 -21.3619 -17.1369 -17.1369 -17.1109 -17.1109 -14.9725 -14.9725 -14.9559 -14.9559 -8.7789 -8.7789 -8.7532 -8.7532 -8.5446 -8.5446 -8.5263 -8.5263 -8.4440 -8.4440 -8.4310 -8.4310 -7.8277 -7.8277 -7.7331 -7.7331 -3.5772 -3.5772 -3.5344 -3.5344 -2.7910 -2.7910 -2.6566 -2.6566 -2.4514 -2.4514 -2.3391 -2.3391 -1.3015 -1.3015 -1.1410 -1.1410 -0.9048 -0.9048 -0.6162 -0.6162 0.2358 0.2358 0.3787 0.3787 1.2730 1.2730 1.3256 1.3256 1.5564 1.5564 1.7738 1.7738 1.9343 1.9343 2.1378 2.1378 6.5526 6.5526 6.7535 6.7535 7.5413 7.5413 8.8091 8.8091 9.0803 9.0803 9.5794 9.5794 10.5016 10.5016 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 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 0.0000 0.0000 k = 0.2000-0.6571 0.2080 ( 7412 PWs) bands (ev): -24.9989 -24.9989 -24.9982 -24.9982 -21.3651 -21.3651 -21.3575 -21.3575 -17.1592 -17.1592 -17.1302 -17.1302 -14.9776 -14.9776 -14.9491 -14.9491 -8.8186 -8.8186 -8.7818 -8.7818 -8.5720 -8.5720 -8.5520 -8.5520 -8.4504 -8.4504 -8.4422 -8.4422 -7.8628 -7.8628 -7.7413 -7.7413 -3.2946 -3.2946 -3.2818 -3.2818 -2.8396 -2.8396 -2.6356 -2.6356 -2.4728 -2.4728 -2.3993 -2.3993 -1.3314 -1.3314 -1.1801 -1.1801 -0.7228 -0.7228 -0.5237 -0.5237 0.0843 0.0843 0.2817 0.2817 1.3212 1.3212 1.3272 1.3272 1.5690 1.5690 1.7842 1.7842 2.0519 2.0519 2.0880 2.0880 6.1850 6.1850 6.3841 6.3841 7.4735 7.4735 9.0254 9.0254 9.0746 9.0746 9.5696 9.5696 10.6824 10.6824 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 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 0.0000 0.0000 k = 0.2000-0.6571 0.4258 ( 7421 PWs) bands (ev): -24.9991 -24.9991 -24.9981 -24.9981 -21.3646 -21.3646 -21.3572 -21.3572 -17.1608 -17.1608 -17.1314 -17.1314 -14.9779 -14.9779 -14.9488 -14.9488 -8.7945 -8.7945 -8.7614 -8.7614 -8.5653 -8.5653 -8.5392 -8.5392 -8.4520 -8.4520 -8.4448 -8.4448 -7.8956 -7.8956 -7.7770 -7.7770 -3.3067 -3.3067 -3.2607 -3.2607 -2.8387 -2.8387 -2.6189 -2.6189 -2.4796 -2.4796 -2.3951 -2.3951 -1.3327 -1.3327 -1.1734 -1.1734 -0.7526 -0.7526 -0.5629 -0.5629 0.1313 0.1313 0.2943 0.2943 1.2965 1.2965 1.3428 1.3428 1.5571 1.5571 1.7946 1.7946 1.9633 1.9633 2.1940 2.1940 6.1777 6.1777 6.3589 6.3589 7.4780 7.4780 8.9764 8.9764 9.0992 9.0992 9.4647 9.4647 10.6478 10.6478 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 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 0.0000 0.0000 k = 0.2000-0.6571-0.2277 ( 7420 PWs) bands (ev): -24.9992 -24.9992 -24.9981 -24.9981 -21.3640 -21.3640 -21.3568 -21.3568 -17.1624 -17.1624 -17.1325 -17.1325 -14.9783 -14.9783 -14.9484 -14.9484 -8.7670 -8.7670 -8.7460 -8.7460 -8.5491 -8.5491 -8.5272 -8.5272 -8.4545 -8.4545 -8.4488 -8.4488 -7.9299 -7.9299 -7.8160 -7.8160 -3.3113 -3.3113 -3.2477 -3.2477 -2.8350 -2.8350 -2.6066 -2.6066 -2.4832 -2.4832 -2.3911 -2.3911 -1.3341 -1.3341 -1.1672 -1.1672 -0.7773 -0.7773 -0.6027 -0.6027 0.1569 0.1569 0.3246 0.3246 1.2821 1.2821 1.3470 1.3470 1.5466 1.5466 1.8097 1.8097 1.9202 1.9202 2.2485 2.2485 6.1680 6.1680 6.3368 6.3368 7.4849 7.4849 9.0054 9.0054 9.0443 9.0443 9.3522 9.3522 10.5860 10.5860 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 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 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7452 PWs) bands (ev): -25.0041 -25.0041 -25.0011 -25.0011 -21.4061 -21.4061 -21.3933 -21.3933 -17.0672 -17.0672 -17.0537 -17.0537 -14.9846 -14.9846 -14.9607 -14.9607 -8.7310 -8.7310 -8.7198 -8.7198 -8.4983 -8.4983 -8.4880 -8.4880 -8.4068 -8.4068 -8.3964 -8.3964 -7.5653 -7.5653 -7.5300 -7.5300 -4.2612 -4.2612 -4.2571 -4.2571 -2.8229 -2.8229 -2.7224 -2.7224 -2.4033 -2.4033 -2.3050 -2.3050 -1.2075 -1.2075 -1.1614 -1.1614 -0.8600 -0.8600 -0.7754 -0.7754 0.4664 0.4664 0.5255 0.5255 1.2867 1.2867 1.3488 1.3488 1.3711 1.3711 1.4753 1.4753 1.8605 1.8605 1.8758 1.8758 7.5770 7.5770 7.7194 7.7194 8.1252 8.1252 8.4817 8.4817 9.5274 9.5274 9.7320 9.7320 10.8245 10.8263 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 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 0.0000 0.0000 k = 0.4000-0.0000 0.2178 ( 7432 PWs) bands (ev): -25.0038 -25.0038 -25.0012 -25.0012 -21.4067 -21.4067 -21.3938 -21.3938 -17.0648 -17.0648 -17.0537 -17.0537 -14.9814 -14.9814 -14.9645 -14.9645 -8.7333 -8.7333 -8.7231 -8.7231 -8.4988 -8.4988 -8.4903 -8.4903 -8.4057 -8.4057 -8.3960 -8.3960 -7.5540 -7.5540 -7.5277 -7.5277 -4.2688 -4.2688 -4.2605 -4.2605 -2.8105 -2.8105 -2.7327 -2.7327 -2.4240 -2.4240 -2.3160 -2.3160 -1.2029 -1.2029 -1.1692 -1.1692 -0.8460 -0.8460 -0.7578 -0.7578 0.4600 0.4600 0.4976 0.4976 1.2924 1.2924 1.3242 1.3242 1.3675 1.3675 1.4646 1.4646 1.8630 1.8630 1.9759 1.9759 7.5501 7.5501 7.7132 7.7132 8.1580 8.1580 8.5322 8.5322 9.4477 9.4477 9.8586 9.8586 10.4885 10.4885 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 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 0.0000 0.0000 k = 0.4000-0.0000-0.4356 ( 7422 PWs) bands (ev): -25.0035 -25.0035 -25.0013 -25.0013 -21.4073 -21.4073 -21.3943 -21.3943 -17.0622 -17.0622 -17.0541 -17.0541 -14.9739 -14.9739 -14.9727 -14.9727 -8.7351 -8.7351 -8.7266 -8.7266 -8.4993 -8.4993 -8.4924 -8.4924 -8.4046 -8.4046 -8.3958 -8.3958 -7.5402 -7.5402 -7.5277 -7.5277 -4.2754 -4.2754 -4.2649 -4.2649 -2.7975 -2.7975 -2.7429 -2.7429 -2.4452 -2.4452 -2.3264 -2.3264 -1.1941 -1.1941 -1.1812 -1.1812 -0.8327 -0.8327 -0.7404 -0.7404 0.4592 0.4592 0.4654 0.4654 1.2936 1.2936 1.3089 1.3089 1.3722 1.3722 1.4452 1.4452 1.8966 1.8966 2.0395 2.0395 7.5251 7.5251 7.7079 7.7079 8.1831 8.1831 8.6003 8.6003 9.3679 9.3679 9.9704 9.9704 10.4154 10.4154 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 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 0.0000 0.0000 k = 0.4000 0.2190-0.0693 ( 7442 PWs) bands (ev): -25.0029 -25.0029 -25.0002 -25.0002 -21.3959 -21.3959 -21.3846 -21.3846 -17.0855 -17.0855 -17.0726 -17.0726 -14.9873 -14.9873 -14.9659 -14.9659 -8.7403 -8.7403 -8.7281 -8.7281 -8.5046 -8.5046 -8.4956 -8.4956 -8.4100 -8.4100 -8.3985 -8.3985 -7.6665 -7.6665 -7.6279 -7.6279 -4.0331 -4.0331 -4.0156 -4.0156 -2.7816 -2.7816 -2.7002 -2.7002 -2.4047 -2.4047 -2.3099 -2.3099 -1.2396 -1.2396 -1.1973 -1.1973 -0.8457 -0.8457 -0.7538 -0.7538 0.4337 0.4337 0.4696 0.4696 1.2540 1.2540 1.3084 1.3084 1.3954 1.3954 1.5057 1.5057 1.9331 1.9331 1.9494 1.9494 7.3131 7.3131 7.3924 7.3924 7.9749 7.9749 8.5175 8.5175 9.4853 9.4853 9.6709 9.6709 10.8105 10.8105 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 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 0.0000 0.0000 k = 0.4000 0.2190 0.1485 ( 7443 PWs) bands (ev): -25.0028 -25.0028 -25.0003 -25.0003 -21.3957 -21.3957 -21.3845 -21.3845 -17.0859 -17.0859 -17.0734 -17.0734 -14.9863 -14.9863 -14.9670 -14.9670 -8.7255 -8.7255 -8.7157 -8.7157 -8.4940 -8.4940 -8.4864 -8.4864 -8.4140 -8.4140 -8.3990 -8.3990 -7.6905 -7.6905 -7.6542 -7.6542 -4.0321 -4.0321 -4.0096 -4.0096 -2.7733 -2.7733 -2.6905 -2.6905 -2.4163 -2.4163 -2.3178 -2.3178 -1.2516 -1.2516 -1.1806 -1.1806 -0.8624 -0.8624 -0.7699 -0.7699 0.4363 0.4363 0.4990 0.4990 1.2383 1.2383 1.2909 1.2909 1.4136 1.4136 1.5228 1.5228 1.9022 1.9022 2.0006 2.0006 7.2778 7.2778 7.3682 7.3682 7.9888 7.9888 8.4800 8.4800 9.4351 9.4351 9.7633 9.7633 10.5890 10.5890 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 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 0.0000 0.0000 k = 0.4000 0.2190-0.5049 ( 7437 PWs) bands (ev): -25.0024 -25.0024 -25.0005 -25.0005 -21.3965 -21.3965 -21.3851 -21.3851 -17.0826 -17.0826 -17.0734 -17.0734 -14.9800 -14.9800 -14.9741 -14.9741 -8.7317 -8.7317 -8.7221 -8.7221 -8.5000 -8.5000 -8.4903 -8.4903 -8.4111 -8.4111 -8.3986 -8.3986 -7.6686 -7.6686 -7.6481 -7.6481 -4.0385 -4.0385 -4.0164 -4.0164 -2.7594 -2.7594 -2.7039 -2.7039 -2.4387 -2.4387 -2.3312 -2.3312 -1.2534 -1.2534 -1.1817 -1.1817 -0.8471 -0.8471 -0.7457 -0.7457 0.4201 0.4201 0.4716 0.4716 1.2568 1.2568 1.2968 1.2968 1.3879 1.3879 1.4837 1.4837 1.9468 1.9468 2.0740 2.0740 7.2635 7.2635 7.3735 7.3735 8.0063 8.0063 8.5143 8.5143 9.3946 9.3946 10.0127 10.0127 10.3721 10.3721 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 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 0.0000 0.0000 k = 0.4000 0.2190-0.2871 ( 7424 PWs) bands (ev): -25.0024 -25.0024 -25.0004 -25.0004 -21.3967 -21.3967 -21.3853 -21.3853 -17.0823 -17.0823 -17.0725 -17.0725 -14.9824 -14.9824 -14.9714 -14.9714 -8.7469 -8.7469 -8.7342 -8.7342 -8.5100 -8.5100 -8.4982 -8.4982 -8.4073 -8.4073 -8.3988 -8.3988 -7.6464 -7.6464 -7.6209 -7.6209 -4.0395 -4.0395 -4.0224 -4.0224 -2.7680 -2.7680 -2.7145 -2.7145 -2.4259 -2.4259 -2.3227 -2.3227 -1.2425 -1.2425 -1.1980 -1.1980 -0.8301 -0.8301 -0.7297 -0.7297 0.4150 0.4150 0.4440 0.4440 1.2773 1.2773 1.3152 1.3152 1.3637 1.3637 1.4717 1.4717 1.9514 1.9514 2.0450 2.0450 7.2944 7.2944 7.3992 7.3992 7.9964 7.9964 8.5344 8.5344 9.4684 9.4684 9.9358 9.9358 10.4338 10.4338 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 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 0.0000 0.0000 k = 0.4000 0.4381-0.1386 ( 7415 PWs) bands (ev): -25.0002 -25.0002 -24.9987 -24.9987 -21.3745 -21.3745 -21.3675 -21.3675 -17.1224 -17.1224 -17.1106 -17.1106 -14.9920 -14.9920 -14.9767 -14.9767 -8.7521 -8.7521 -8.7388 -8.7388 -8.5195 -8.5195 -8.5071 -8.5071 -8.4212 -8.4212 -8.4071 -8.4071 -7.8437 -7.8437 -7.7966 -7.7966 -3.5632 -3.5632 -3.5356 -3.5356 -2.7164 -2.7164 -2.6811 -2.6811 -2.4318 -2.4318 -2.3646 -2.3646 -1.2999 -1.2999 -1.2501 -1.2501 -0.7446 -0.7446 -0.6346 -0.6346 0.2940 0.2940 0.3602 0.3602 1.2191 1.2191 1.2566 1.2566 1.4186 1.4186 1.5394 1.5394 2.0789 2.0789 2.0920 2.0920 6.6357 6.6357 6.7124 6.7124 7.8778 7.8778 8.5217 8.5217 9.4658 9.4658 9.6237 9.6237 10.8453 10.8453 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 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 0.0000 0.0000 k = 0.4000 0.4381 0.0792 ( 7418 PWs) bands (ev): -25.0004 -25.0004 -24.9987 -24.9987 -21.3739 -21.3739 -21.3669 -21.3669 -17.1247 -17.1247 -17.1121 -17.1121 -14.9929 -14.9929 -14.9757 -14.9757 -8.7258 -8.7258 -8.7163 -8.7163 -8.4931 -8.4931 -8.4881 -8.4881 -8.4271 -8.4271 -8.4054 -8.4054 -7.8967 -7.8967 -7.8460 -7.8460 -3.5601 -3.5601 -3.5246 -3.5246 -2.7025 -2.7025 -2.6586 -2.6586 -2.4447 -2.4447 -2.3716 -2.3716 -1.3052 -1.3052 -1.2452 -1.2452 -0.7748 -0.7748 -0.6704 -0.6704 0.3281 0.3281 0.3927 0.3927 1.1973 1.1973 1.2414 1.2414 1.4465 1.4465 1.5652 1.5652 2.0365 2.0365 2.1226 2.1226 6.5996 6.5996 6.6731 6.6731 7.8923 7.8923 8.5220 8.5220 9.3915 9.3915 9.5168 9.5168 10.7710 10.7710 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 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 0.0000 0.0000 k = 0.4000 0.4381-0.5743 ( 7423 PWs) bands (ev): -25.0001 -25.0001 -24.9989 -24.9989 -21.3741 -21.3741 -21.3671 -21.3671 -17.1235 -17.1235 -17.1126 -17.1126 -14.9896 -14.9896 -14.9795 -14.9795 -8.7202 -8.7202 -8.7107 -8.7107 -8.4910 -8.4910 -8.4770 -8.4770 -8.4259 -8.4259 -8.4080 -8.4080 -7.9026 -7.9026 -7.8644 -7.8644 -3.5608 -3.5608 -3.5237 -3.5237 -2.6954 -2.6954 -2.6538 -2.6538 -2.4626 -2.4626 -2.3796 -2.3796 -1.3103 -1.3103 -1.2342 -1.2342 -0.7895 -0.7895 -0.6734 -0.6734 0.3336 0.3336 0.3955 0.3955 1.2044 1.2044 1.2463 1.2463 1.4351 1.4351 1.5481 1.5481 2.0536 2.0536 2.1676 2.1676 6.5783 6.5783 6.6641 6.6641 7.9090 7.9090 8.4855 8.4855 9.3597 9.3597 9.6805 9.6805 10.5757 10.5757 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 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 0.0000 0.0000 k = 0.4000 0.4381-0.3564 ( 7410 PWs) bands (ev): -24.9999 -24.9999 -24.9989 -24.9989 -21.3748 -21.3748 -21.3677 -21.3677 -17.1212 -17.1212 -17.1111 -17.1111 -14.9878 -14.9878 -14.9813 -14.9813 -8.7471 -8.7471 -8.7312 -8.7312 -8.5197 -8.5197 -8.4991 -8.4991 -8.4187 -8.4187 -8.4097 -8.4097 -7.8492 -7.8492 -7.8124 -7.8124 -3.5639 -3.5639 -3.5347 -3.5347 -2.7132 -2.7132 -2.6741 -2.6741 -2.4502 -2.4502 -2.3702 -2.3702 -1.3068 -1.3068 -1.2374 -1.2374 -0.7605 -0.7605 -0.6382 -0.6382 0.3011 0.3011 0.3633 0.3633 1.2282 1.2282 1.2579 1.2579 1.4106 1.4106 1.5234 1.5234 2.0768 2.0768 2.1531 2.1531 6.6147 6.6147 6.7036 6.7036 7.8896 7.8896 8.4840 8.4840 9.4817 9.4817 9.7652 9.7652 10.6800 10.6800 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 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 0.0000 0.0000 k = 0.4000-0.6571 0.2080 ( 7414 PWs) bands (ev): -24.9986 -24.9986 -24.9983 -24.9983 -21.3628 -21.3628 -21.3599 -21.3599 -17.1410 -17.1410 -17.1297 -17.1297 -14.9938 -14.9938 -14.9827 -14.9827 -8.7528 -8.7528 -8.7407 -8.7407 -8.5285 -8.5285 -8.5128 -8.5128 -8.4273 -8.4273 -8.4164 -8.4164 -7.9227 -7.9227 -7.8705 -7.8705 -3.2750 -3.2750 -3.2697 -3.2697 -2.7614 -2.7614 -2.7096 -2.7096 -2.4535 -2.4535 -2.4004 -2.4004 -1.3268 -1.3268 -1.2685 -1.2685 -0.6180 -0.6180 -0.5224 -0.5224 0.1820 0.1820 0.2710 0.2710 1.2065 1.2065 1.2320 1.2320 1.4312 1.4312 1.5503 1.5503 2.1552 2.1552 2.1630 2.1630 6.2801 6.2801 6.3586 6.3586 7.8589 7.8589 8.4982 8.4982 9.4960 9.4960 9.5959 9.5959 10.8548 10.8549 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 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 0.0000 0.0000 k = 0.4000-0.6571 0.4258 ( 7413 PWs) bands (ev): -24.9987 -24.9987 -24.9983 -24.9983 -21.3623 -21.3623 -21.3595 -21.3595 -17.1425 -17.1425 -17.1311 -17.1311 -14.9940 -14.9940 -14.9826 -14.9826 -8.7327 -8.7327 -8.7195 -8.7195 -8.5092 -8.5092 -8.4906 -8.4906 -8.4299 -8.4299 -8.4167 -8.4167 -7.9675 -7.9675 -7.9147 -7.9147 -3.2767 -3.2767 -3.2586 -3.2586 -2.7476 -2.7476 -2.6863 -2.6863 -2.4689 -2.4689 -2.4130 -2.4130 -1.3306 -1.3306 -1.2691 -1.2691 -0.6427 -0.6427 -0.5529 -0.5529 0.2193 0.2193 0.2898 0.2898 1.1925 1.1925 1.2271 1.2271 1.4447 1.4447 1.5615 1.5615 2.1256 2.1256 2.2061 2.2061 6.2533 6.2533 6.3266 6.3266 7.8727 7.8727 8.5033 8.5033 9.4167 9.4167 9.5186 9.5186 10.7585 10.7585 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 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 0.0000 0.0000 k = 0.4000-0.6571-0.2277 ( 7442 PWs) bands (ev): -24.9988 -24.9988 -24.9984 -24.9984 -21.3618 -21.3618 -21.3590 -21.3590 -17.1440 -17.1440 -17.1324 -17.1324 -14.9941 -14.9941 -14.9825 -14.9825 -8.7108 -8.7108 -8.7043 -8.7043 -8.4735 -8.4735 -8.4590 -8.4590 -8.4395 -8.4395 -8.4192 -8.4192 -8.0181 -8.0181 -7.9654 -7.9654 -3.2756 -3.2756 -3.2505 -3.2505 -2.7301 -2.7301 -2.6631 -2.6631 -2.4843 -2.4843 -2.4279 -2.4279 -1.3346 -1.3346 -1.2699 -1.2699 -0.6656 -0.6656 -0.5831 -0.5831 0.2468 0.2468 0.3152 0.3152 1.1814 1.1814 1.2213 1.2213 1.4574 1.4574 1.5743 1.5743 2.1143 2.1143 2.2291 2.2291 6.2232 6.2232 6.2958 6.2958 7.8892 7.8892 8.5078 8.5078 9.3883 9.3883 9.4164 9.4164 10.7403 10.7403 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 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 0.0000 0.0000 the Fermi energy is 4.1476 ev ! total energy = -386.41079455 Ry Harris-Foulkes estimate = -386.41079455 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.14486864 Ry hartree contribution = 120.55367448 Ry xc contribution = -84.63184606 Ry ewald contribution = -243.18775433 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KSeO2F.save init_run : 3.50s CPU 4.42s WALL ( 1 calls) electrons : 127.37s CPU 129.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 3.01s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 110.18s CPU 111.57s WALL ( 12 calls) sum_band : 15.90s CPU 16.08s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.08s WALL ( 13 calls) newd : 1.14s CPU 1.17s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.43s WALL ( 1050 calls) cegterg : 106.39s CPU 107.58s WALL ( 504 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.61s WALL ( 504 calls) addusdens : 1.02s CPU 1.02s WALL ( 12 calls) Called by *egterg: h_psi : 65.28s CPU 66.17s WALL ( 2241 calls) s_psi : 4.14s CPU 4.00s WALL ( 2241 calls) g_psi : 0.19s CPU 0.18s WALL ( 1695 calls) cdiaghg : 24.67s CPU 25.08s WALL ( 2199 calls) cegterg:over : 4.86s CPU 4.85s WALL ( 1695 calls) cegterg:upda : 4.20s CPU 4.21s WALL ( 1695 calls) cegterg:last : 1.36s CPU 1.42s WALL ( 504 calls) cdiaghg:chol : 1.46s CPU 1.47s WALL ( 2199 calls) cdiaghg:inve : 1.04s CPU 1.03s WALL ( 2199 calls) cdiaghg:para : 1.78s CPU 1.85s WALL ( 4398 calls) Called by h_psi: h_psi:vloc : 55.80s CPU 56.55s WALL ( 2241 calls) h_psi:vnl : 9.09s CPU 9.25s WALL ( 2241 calls) add_vuspsi : 4.31s CPU 4.49s WALL ( 2241 calls) General routines calbec : 6.47s CPU 6.47s WALL ( 2745 calls) fft : 0.19s CPU 0.18s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 61.06s CPU 61.90s WALL ( 534240 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 21.50s CPU 22.14s WALL ( 534727 calls) PWSCF : 2m16.80s CPU 2m21.61s WALL This run was terminated on: 18:26:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=