Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:54 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 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 73 42 12 3184 1397 214 Max 74 43 13 3188 1416 217 Sum 2635 1527 437 114663 50683 7761 bravais-lattice index = 14 lattice parameter (alat) = 9.4543 a.u. unit-cell volume = 1164.4191 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 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)= 9.454299 celldm(2)= 1.144513 celldm(3)= 1.344993 celldm(4)= -0.324743 celldm(5)= -0.297542 celldm(6)= -0.022164 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.025367 1.144232 0.000000 ) a(3) = ( -0.400191 -0.445756 1.204224 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.022169 0.340529 ) b(2) = ( 0.000000 0.873949 0.323501 ) b(3) = ( 0.000000 0.000000 0.830411 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2076026), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4152053), wk = 0.0125000 k( 4) = ( 0.0000000 0.2184871 0.0808753), wk = 0.0250000 k( 5) = ( 0.0000000 0.2184871 0.2884780), wk = 0.0250000 k( 6) = ( 0.0000000 0.2184871 -0.3343299), wk = 0.0250000 k( 7) = ( 0.0000000 0.2184871 -0.1267273), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4369743 -0.1617507), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4369743 0.0458519), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4369743 -0.5769560), wk = 0.0125000 k( 11) = ( 0.2000000 0.0044339 0.0681058), wk = 0.0250000 k( 12) = ( 0.2000000 0.0044339 0.2757085), wk = 0.0250000 k( 13) = ( 0.2000000 0.0044339 -0.3470994), wk = 0.0250000 k( 14) = ( 0.2000000 0.0044339 -0.1394968), wk = 0.0250000 k( 15) = ( 0.2000000 0.2229210 0.1489812), wk = 0.0250000 k( 16) = ( 0.2000000 0.2229210 0.3565838), wk = 0.0250000 k( 17) = ( 0.2000000 0.2229210 -0.2662241), wk = 0.0250000 k( 18) = ( 0.2000000 0.2229210 -0.0586214), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4325404 -0.0936448), wk = 0.0250000 k( 20) = ( 0.2000000 -0.4325404 0.1139578), wk = 0.0250000 k( 21) = ( 0.2000000 -0.4325404 -0.5088501), wk = 0.0250000 k( 22) = ( 0.2000000 -0.4325404 -0.3012475), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2140533 -0.0127695), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2140533 0.1948331), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2140533 -0.4279748), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2140533 -0.2203721), wk = 0.0250000 k( 27) = ( 0.4000000 0.0088677 0.1362117), wk = 0.0250000 k( 28) = ( 0.4000000 0.0088677 0.3438143), wk = 0.0250000 k( 29) = ( 0.4000000 0.0088677 -0.2789936), wk = 0.0250000 k( 30) = ( 0.4000000 0.0088677 -0.0713909), wk = 0.0250000 k( 31) = ( 0.4000000 0.2273549 0.2170870), wk = 0.0250000 k( 32) = ( 0.4000000 0.2273549 0.4246897), wk = 0.0250000 k( 33) = ( 0.4000000 0.2273549 -0.1981182), wk = 0.0250000 k( 34) = ( 0.4000000 0.2273549 0.0094844), wk = 0.0250000 k( 35) = ( 0.4000000 -0.4281065 -0.0255390), wk = 0.0250000 k( 36) = ( 0.4000000 -0.4281065 0.1820636), wk = 0.0250000 k( 37) = ( 0.4000000 -0.4281065 -0.4407443), wk = 0.0250000 k( 38) = ( 0.4000000 -0.4281065 -0.2331416), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2096194 0.0553364), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2096194 0.2629390), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2096194 -0.3598689), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2096194 -0.1522663), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 114663 G-vectors FFT dimensions: ( 60, 64, 75) Smooth grid: 50683 G-vectors FFT dimensions: ( 45, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 364, 82) NL pseudopotentials 0.51 Mb ( 182, 184) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 3185) G-vector shells 0.02 Mb ( 3153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 364, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.46 Mb ( 184, 2, 82) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 67.96216, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 15.8 secs total energy = -354.41855978 Ry Harris-Foulkes estimate = -356.80854560 Ry estimated scf accuracy < 3.12077381 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-03, avg # of iterations = 3.2 total cpu time spent up to now is 28.0 secs total energy = -354.88369828 Ry Harris-Foulkes estimate = -357.56365310 Ry estimated scf accuracy < 6.17399287 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-03, avg # of iterations = 4.3 total cpu time spent up to now is 39.2 secs total energy = -356.05384229 Ry Harris-Foulkes estimate = -356.11627034 Ry estimated scf accuracy < 0.15128016 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 3.8 total cpu time spent up to now is 49.8 secs total energy = -356.10121568 Ry Harris-Foulkes estimate = -356.10765692 Ry estimated scf accuracy < 0.01636384 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 4.7 total cpu time spent up to now is 62.7 secs total energy = -356.10609226 Ry Harris-Foulkes estimate = -356.10780752 Ry estimated scf accuracy < 0.00366604 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 3.8 total cpu time spent up to now is 73.3 secs total energy = -356.10663653 Ry Harris-Foulkes estimate = -356.10724972 Ry estimated scf accuracy < 0.00167649 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 2.2 total cpu time spent up to now is 81.0 secs total energy = -356.10675792 Ry Harris-Foulkes estimate = -356.10685330 Ry estimated scf accuracy < 0.00023966 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 3.9 total cpu time spent up to now is 92.7 secs total energy = -356.10688731 Ry Harris-Foulkes estimate = -356.10691685 Ry estimated scf accuracy < 0.00009609 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 99.8 secs total energy = -356.10688634 Ry Harris-Foulkes estimate = -356.10689391 Ry estimated scf accuracy < 0.00001662 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 4.0 total cpu time spent up to now is 111.6 secs total energy = -356.10689597 Ry Harris-Foulkes estimate = -356.10690037 Ry estimated scf accuracy < 0.00001392 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 119.0 secs total energy = -356.10689596 Ry Harris-Foulkes estimate = -356.10689691 Ry estimated scf accuracy < 0.00000230 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 131.0 secs total energy = -356.10689736 Ry Harris-Foulkes estimate = -356.10689764 Ry estimated scf accuracy < 0.00000111 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 138.1 secs total energy = -356.10689731 Ry Harris-Foulkes estimate = -356.10689741 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 3.0 total cpu time spent up to now is 148.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6345 PWs) bands (ev): -24.2494 -24.2494 -24.2160 -24.2160 -17.2452 -17.2452 -16.8388 -16.8388 -15.1303 -15.1303 -14.9316 -14.9316 -13.8961 -13.8961 -13.8759 -13.8759 -8.0338 -8.0338 -7.8827 -7.8827 -7.7986 -7.7986 -7.6920 -7.6920 -7.6326 -7.6326 -7.6022 -7.6022 -7.1730 -7.1730 -6.7008 -6.7008 -3.5375 -3.5375 -2.9646 -2.9646 -1.8899 -1.8899 -1.5816 -1.5816 -1.4002 -1.4002 -0.6871 -0.6871 -0.0636 -0.0636 0.0727 0.0727 1.1381 1.1381 1.3424 1.3424 1.7897 1.7897 2.2826 2.2826 2.2966 2.2966 2.4432 2.4432 2.5197 2.5197 2.6508 2.6508 2.7024 2.7024 3.2128 3.2128 8.1784 8.1784 8.2998 8.2998 9.1777 9.1777 9.8510 9.8510 10.3119 10.3119 10.7981 10.7981 11.1460 11.1460 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 0.2076 ( 6339 PWs) bands (ev): -24.2471 -24.2471 -24.2182 -24.2182 -17.2152 -17.2152 -16.8804 -16.8804 -15.1585 -15.1585 -14.8899 -14.8899 -13.8999 -13.8999 -13.8704 -13.8704 -8.0277 -8.0277 -7.8973 -7.8973 -7.7952 -7.7952 -7.6846 -7.6846 -7.6391 -7.6391 -7.6200 -7.6200 -7.1270 -7.1270 -6.7112 -6.7112 -3.5222 -3.5222 -2.9753 -2.9753 -1.8367 -1.8367 -1.6316 -1.6316 -1.4201 -1.4201 -0.8882 -0.8882 -0.1928 -0.1928 0.3304 0.3304 1.1849 1.1849 1.3956 1.3956 1.8035 1.8035 2.1861 2.1861 2.2878 2.2878 2.4700 2.4700 2.4833 2.4833 2.6100 2.6100 2.8027 2.8027 3.2167 3.2167 8.1855 8.1855 8.4640 8.4640 9.1690 9.1690 9.8402 9.8402 10.3422 10.3422 10.8025 10.8025 11.1252 11.1252 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 0.0000-0.4152 ( 6348 PWs) bands (ev): -24.2444 -24.2444 -24.2209 -24.2209 -17.1756 -17.1756 -16.9315 -16.9315 -15.1794 -15.1794 -14.8555 -14.8555 -13.9033 -13.9033 -13.8655 -13.8655 -8.0193 -8.0193 -7.9146 -7.9146 -7.7899 -7.7899 -7.6757 -7.6757 -7.6595 -7.6595 -7.6259 -7.6259 -7.0755 -7.0755 -6.7275 -6.7275 -3.5040 -3.5040 -2.9949 -2.9949 -1.7574 -1.7574 -1.6927 -1.6927 -1.4213 -1.4213 -1.0799 -1.0799 -0.2367 -0.2367 0.4544 0.4544 1.2409 1.2409 1.4414 1.4414 1.8658 1.8658 2.0558 2.0558 2.2842 2.2842 2.4940 2.4940 2.5139 2.5139 2.5294 2.5294 2.8709 2.8709 3.2183 3.2183 8.3712 8.3712 8.4174 8.4174 9.1892 9.1892 9.7530 9.7530 10.4559 10.4559 10.8800 10.8800 11.1188 11.1188 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 0.2185 0.0809 ( 6340 PWs) bands (ev): -24.2478 -24.2478 -24.2170 -24.2170 -17.2232 -17.2232 -16.8613 -16.8613 -15.1701 -15.1701 -14.9007 -14.9007 -13.8972 -13.8972 -13.8752 -13.8752 -8.0250 -8.0250 -7.9182 -7.9182 -7.7832 -7.7832 -7.6883 -7.6883 -7.6689 -7.6689 -7.6075 -7.6075 -7.1628 -7.1628 -6.6411 -6.6411 -3.5108 -3.5108 -2.9094 -2.9094 -1.6984 -1.6984 -1.5832 -1.5832 -1.3696 -1.3696 -0.7799 -0.7799 -0.1439 -0.1439 0.0153 0.0153 1.1287 1.1287 1.3030 1.3030 1.7300 1.7300 2.1121 2.1121 2.2979 2.2979 2.3688 2.3688 2.5625 2.5625 2.6157 2.6157 2.6709 2.6709 3.2986 3.2986 8.0418 8.0418 8.7276 8.7276 9.1021 9.1021 9.9598 9.9598 10.3888 10.3888 10.7842 10.7842 11.2981 11.2981 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 0.2185 0.2885 ( 6330 PWs) bands (ev): -24.2453 -24.2453 -24.2194 -24.2194 -17.1870 -17.1870 -16.9094 -16.9094 -15.1901 -15.1901 -14.8670 -14.8670 -13.9022 -13.9022 -13.8685 -13.8685 -8.0244 -8.0244 -7.9280 -7.9280 -7.7842 -7.7842 -7.6823 -7.6823 -7.6640 -7.6640 -7.6199 -7.6199 -7.1344 -7.1344 -6.6439 -6.6439 -3.4968 -3.4968 -2.9261 -2.9261 -1.6638 -1.6638 -1.5294 -1.5294 -1.4056 -1.4056 -1.0422 -1.0422 -0.2626 -0.2626 0.2533 0.2533 1.1985 1.1985 1.3148 1.3148 1.8003 1.8003 2.0034 2.0034 2.2840 2.2840 2.4307 2.4307 2.4653 2.4653 2.5803 2.5803 2.7670 2.7670 3.3193 3.3193 8.1480 8.1480 8.7428 8.7428 9.0454 9.0454 9.9611 9.9611 10.6672 10.6672 10.7667 10.7667 11.1618 11.1618 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 0.2185-0.3343 ( 6347 PWs) bands (ev): -24.2452 -24.2452 -24.2194 -24.2194 -17.2000 -17.2000 -16.8923 -16.8923 -15.1679 -15.1679 -14.9078 -14.9078 -13.9023 -13.9023 -13.8569 -13.8569 -8.0221 -8.0221 -7.9278 -7.9278 -7.7821 -7.7821 -7.6889 -7.6889 -7.6558 -7.6558 -7.6192 -7.6192 -6.9995 -6.9995 -6.7790 -6.7790 -3.4407 -3.4407 -2.9197 -2.9197 -1.6915 -1.6915 -1.6149 -1.6149 -1.4352 -1.4352 -1.0840 -1.0840 -0.2741 -0.2741 0.3180 0.3180 1.1870 1.1870 1.3460 1.3460 1.6562 1.6562 2.1714 2.1714 2.2639 2.2639 2.4234 2.4234 2.5271 2.5271 2.6026 2.6026 2.8534 2.8534 3.2070 3.2070 8.3663 8.3663 8.6201 8.6201 9.2043 9.2043 9.9213 9.9213 10.2551 10.2551 10.8836 10.8836 11.5158 11.5158 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 0.2185-0.1267 ( 6330 PWs) bands (ev): -24.2478 -24.2478 -24.2169 -24.2169 -17.2331 -17.2331 -16.8473 -16.8473 -15.1398 -15.1398 -14.9496 -14.9496 -13.8993 -13.8993 -13.8618 -13.8618 -8.0227 -8.0227 -7.9175 -7.9175 -7.7804 -7.7804 -7.6925 -7.6925 -7.6604 -7.6604 -7.6078 -7.6078 -7.0583 -7.0583 -6.7482 -6.7482 -3.4580 -3.4580 -2.8973 -2.8973 -1.7863 -1.7863 -1.5894 -1.5894 -1.3881 -1.3881 -0.8849 -0.8849 -0.2242 -0.2242 0.1839 0.1839 1.1283 1.1283 1.3056 1.3056 1.6585 1.6585 2.1895 2.1895 2.3011 2.3011 2.3896 2.3896 2.5755 2.5755 2.6319 2.6319 2.8075 2.8075 3.1685 3.1685 8.2574 8.2574 8.6388 8.6388 9.2329 9.2329 9.7900 9.7900 10.2316 10.2316 10.8253 10.8253 11.4350 11.4350 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 = 0.0000-0.4370-0.1618 ( 6340 PWs) bands (ev): -24.2461 -24.2461 -24.2181 -24.2181 -17.1971 -17.1971 -16.8884 -16.8884 -15.2007 -15.2007 -14.8784 -14.8784 -13.8973 -13.8973 -13.8757 -13.8757 -7.9954 -7.9954 -7.9790 -7.9790 -7.7546 -7.7546 -7.7354 -7.7354 -7.6622 -7.6622 -7.6113 -7.6113 -7.1446 -7.1446 -6.5920 -6.5920 -3.4873 -3.4873 -2.8497 -2.8497 -1.6061 -1.6061 -1.4152 -1.4152 -1.2339 -1.2339 -1.0170 -1.0170 -0.2669 -0.2669 -0.0371 -0.0371 1.1226 1.1226 1.2031 1.2031 1.7893 1.7893 1.9301 1.9301 2.2281 2.2281 2.3794 2.3794 2.4881 2.4881 2.6232 2.6232 2.6373 2.6373 3.4123 3.4123 8.2857 8.2857 8.6886 8.6886 8.9218 8.9218 10.2262 10.2262 10.6637 10.6637 10.8188 10.8188 11.5048 11.5048 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 = 0.0000-0.4370 0.0459 ( 6340 PWs) bands (ev): -24.2461 -24.2461 -24.2180 -24.2180 -17.2091 -17.2091 -16.8722 -16.8722 -15.1794 -15.1794 -14.9184 -14.9184 -13.9014 -13.9014 -13.8602 -13.8602 -7.9992 -7.9992 -7.9671 -7.9671 -7.7604 -7.7604 -7.7229 -7.7229 -7.6594 -7.6594 -7.6095 -7.6095 -7.0764 -7.0764 -6.6721 -6.6721 -3.4341 -3.4341 -2.8499 -2.8499 -1.6293 -1.6293 -1.4769 -1.4769 -1.3238 -1.3238 -1.0051 -1.0051 -0.3033 -0.3033 0.0085 0.0085 1.1064 1.1064 1.2724 1.2724 1.6268 1.6268 2.0955 2.0955 2.2685 2.2685 2.3559 2.3559 2.5437 2.5437 2.5853 2.5853 2.7601 2.7601 3.3076 3.3076 8.4275 8.4275 8.7089 8.7089 8.8811 8.8811 10.1940 10.1940 10.5840 10.5840 10.8451 10.8451 11.5575 11.5575 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 = 0.0000-0.4370-0.5770 ( 6340 PWs) bands (ev): -24.2460 -24.2460 -24.2180 -24.2180 -17.2201 -17.2201 -16.8567 -16.8567 -15.1488 -15.1488 -14.9677 -14.9677 -13.9020 -13.9020 -13.8483 -13.8483 -7.9978 -7.9978 -7.9624 -7.9624 -7.7632 -7.7632 -7.7167 -7.7167 -7.6562 -7.6562 -7.6058 -7.6058 -6.9069 -6.9069 -6.8512 -6.8512 -3.3702 -3.3702 -2.8579 -2.8579 -1.6826 -1.6826 -1.4830 -1.4830 -1.4081 -1.4081 -1.0406 -1.0406 -0.3097 -0.3097 0.0398 0.0398 1.1429 1.1429 1.2650 1.2650 1.5819 1.5819 2.1847 2.1847 2.3071 2.3071 2.3331 2.3331 2.5205 2.5205 2.6104 2.6104 2.9651 2.9651 3.1164 3.1164 8.6562 8.6562 8.6871 8.6871 8.8054 8.8054 10.1740 10.1740 10.6088 10.6088 10.7537 10.7537 11.6354 11.6354 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 0.0044 0.0681 ( 6337 PWs) bands (ev): -24.2462 -24.2462 -24.2181 -24.2181 -17.2178 -17.2178 -16.8527 -16.8527 -15.1425 -15.1425 -14.9274 -14.9274 -13.9081 -13.9081 -13.8812 -13.8812 -8.0613 -8.0613 -7.9222 -7.9222 -7.7959 -7.7959 -7.7069 -7.7069 -7.6410 -7.6410 -7.6256 -7.6256 -7.1895 -7.1895 -6.6899 -6.6899 -3.4801 -3.4801 -2.9413 -2.9413 -1.9094 -1.9094 -1.3782 -1.3782 -1.2651 -1.2651 -0.6495 -0.6495 -0.0327 -0.0327 0.0784 0.0784 1.0551 1.0551 1.3707 1.3707 1.7973 1.7973 1.9947 1.9947 2.3546 2.3546 2.3914 2.3914 2.5298 2.5298 2.7496 2.7496 2.7751 2.7751 3.2339 3.2339 8.0652 8.0652 8.2595 8.2595 9.0449 9.0449 9.6275 9.6275 10.1840 10.1840 10.7258 10.7258 10.8356 10.8356 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 0.0044 0.2757 ( 6324 PWs) bands (ev): -24.2432 -24.2432 -24.2210 -24.2210 -17.1801 -17.1801 -16.9032 -16.9032 -15.1687 -15.1687 -14.8881 -14.8881 -13.9115 -13.9115 -13.8727 -13.8727 -8.0628 -8.0628 -7.9445 -7.9445 -7.7927 -7.7927 -7.7035 -7.7035 -7.6589 -7.6589 -7.6284 -7.6284 -7.1190 -7.1190 -6.7099 -6.7099 -3.4669 -3.4669 -2.9512 -2.9512 -1.8569 -1.8569 -1.4339 -1.4339 -1.3249 -1.3249 -0.8052 -0.8052 -0.1424 -0.1424 0.3049 0.3049 1.1006 1.1006 1.4351 1.4351 1.8249 1.8249 1.9393 1.9393 2.2330 2.2330 2.4743 2.4743 2.5099 2.5099 2.7266 2.7266 2.8776 2.8776 3.2155 3.2155 8.1304 8.1304 8.3342 8.3342 9.0148 9.0148 9.5633 9.5633 10.2759 10.2759 10.4717 10.4717 11.1974 11.1974 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 0.0044-0.3471 ( 6341 PWs) bands (ev): -24.2417 -24.2417 -24.2225 -24.2225 -17.1477 -17.1477 -16.9394 -16.9394 -15.1908 -15.1908 -14.8528 -14.8528 -13.9160 -13.9160 -13.8844 -13.8844 -8.0134 -8.0134 -7.9449 -7.9449 -7.7736 -7.7736 -7.7008 -7.7008 -7.6489 -7.6489 -7.6156 -7.6156 -7.1239 -7.1239 -6.7922 -6.7922 -3.4514 -3.4514 -2.9835 -2.9835 -1.7308 -1.7308 -1.4697 -1.4697 -1.2574 -1.2574 -1.0928 -1.0928 -0.1567 -0.1567 0.4240 0.4240 1.1266 1.1266 1.4433 1.4433 1.6975 1.6975 2.1732 2.1732 2.1814 2.1814 2.4392 2.4392 2.5322 2.5322 2.6711 2.6711 2.8556 2.8556 3.2384 3.2384 8.3730 8.3730 8.4479 8.4479 8.9166 8.9166 9.3507 9.3507 10.1789 10.1789 10.4483 10.4483 11.5313 11.5314 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 0.0044-0.1395 ( 6346 PWs) bands (ev): -24.2451 -24.2451 -24.2192 -24.2192 -17.1951 -17.1951 -16.8792 -16.8792 -15.1712 -15.1712 -14.8857 -14.8857 -13.9095 -13.9095 -13.8958 -13.8958 -8.0185 -8.0185 -7.9156 -7.9156 -7.7742 -7.7742 -7.7101 -7.7101 -7.6320 -7.6320 -7.5966 -7.5966 -7.2195 -7.2195 -6.7594 -6.7594 -3.4670 -3.4670 -2.9687 -2.9687 -1.8033 -1.8033 -1.4035 -1.4035 -1.2275 -1.2275 -0.9426 -0.9426 -0.1048 -0.1048 0.3069 0.3069 1.0753 1.0753 1.3750 1.3750 1.7118 1.7118 2.1517 2.1517 2.2487 2.2487 2.4446 2.4446 2.6175 2.6175 2.6494 2.6494 2.7415 2.7415 3.2475 3.2475 8.2750 8.2750 8.4262 8.4262 8.8951 8.8951 9.3987 9.3987 10.2954 10.2954 10.4213 10.4213 11.0869 11.0869 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 0.2229 0.1490 ( 6332 PWs) bands (ev): -24.2443 -24.2443 -24.2194 -24.2194 -17.1897 -17.1897 -16.8798 -16.8798 -15.1781 -15.1781 -14.8970 -14.8970 -13.9187 -13.9187 -13.8828 -13.8828 -8.0600 -8.0600 -7.9300 -7.9300 -7.7905 -7.7905 -7.6888 -7.6888 -7.6592 -7.6592 -7.6204 -7.6204 -7.1862 -7.1862 -6.6530 -6.6530 -3.4625 -3.4625 -2.9115 -2.9115 -1.7079 -1.7079 -1.4035 -1.4035 -1.2401 -1.2401 -0.7384 -0.7384 -0.1392 -0.1392 0.0335 0.0335 0.9973 0.9973 1.3984 1.3984 1.7497 1.7497 1.8522 1.8522 2.3581 2.3581 2.4044 2.4044 2.4358 2.4358 2.7131 2.7131 2.8222 2.8222 3.3189 3.3189 7.9393 7.9393 8.5732 8.5732 8.9905 8.9905 9.7321 9.7321 10.1621 10.1621 10.5829 10.5829 11.3611 11.3611 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 0.2229 0.3566 ( 6337 PWs) bands (ev): -24.2420 -24.2420 -24.2217 -24.2217 -17.1544 -17.1544 -16.9234 -16.9234 -15.2038 -15.2038 -14.8630 -14.8630 -13.9183 -13.9183 -13.8812 -13.8812 -8.0389 -8.0389 -7.9494 -7.9494 -7.7813 -7.7813 -7.6996 -7.6996 -7.6545 -7.6545 -7.6215 -7.6215 -7.1626 -7.1626 -6.6716 -6.6716 -3.4472 -3.4472 -2.9188 -2.9188 -1.5534 -1.5534 -1.4383 -1.4383 -1.2662 -1.2662 -1.0665 -1.0665 -0.2234 -0.2234 0.2620 0.2620 1.0864 1.0864 1.4205 1.4205 1.5001 1.5001 2.0952 2.0952 2.2725 2.2725 2.3490 2.3490 2.5174 2.5174 2.7086 2.7086 2.8599 2.8599 3.3047 3.3047 8.1640 8.1640 8.6577 8.6577 8.8705 8.8705 9.4964 9.4964 10.2816 10.2816 10.6423 10.6423 11.4060 11.4060 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 0.2229-0.2662 ( 6318 PWs) bands (ev): -24.2430 -24.2430 -24.2206 -24.2206 -17.1766 -17.1766 -16.8927 -16.8927 -15.1807 -15.1807 -14.9017 -14.9017 -13.9203 -13.9203 -13.8834 -13.8834 -7.9957 -7.9957 -7.9385 -7.9385 -7.7643 -7.7643 -7.6916 -7.6916 -7.6553 -7.6553 -7.6058 -7.6058 -7.0884 -7.0884 -6.8354 -6.8354 -3.3892 -3.3892 -2.9360 -2.9360 -1.5982 -1.5982 -1.4192 -1.4192 -1.3188 -1.3188 -1.1253 -1.1253 -0.2096 -0.2096 0.3344 0.3344 1.0714 1.0714 1.3628 1.3628 1.4955 1.4955 2.0917 2.0917 2.2975 2.2975 2.3774 2.3774 2.6393 2.6393 2.7084 2.7084 2.8727 2.8727 3.2139 3.2139 8.4147 8.4147 8.6015 8.6015 9.0164 9.0164 9.4038 9.4038 10.0479 10.0479 10.3830 10.3830 11.7351 11.7351 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 0.2229-0.0586 ( 6320 PWs) bands (ev): -24.2452 -24.2452 -24.2185 -24.2185 -17.2063 -17.2063 -16.8548 -16.8548 -15.1467 -15.1467 -14.9439 -14.9439 -13.9213 -13.9213 -13.8847 -13.8847 -8.0156 -8.0156 -7.9182 -7.9182 -7.7731 -7.7731 -7.6916 -7.6916 -7.6576 -7.6576 -7.5992 -7.5992 -7.1330 -7.1330 -6.7951 -6.7951 -3.4089 -3.4089 -2.9256 -2.9256 -1.7602 -1.7602 -1.3775 -1.3775 -1.2411 -1.2411 -0.8988 -0.8988 -0.1341 -0.1341 0.1752 0.1752 0.9858 0.9858 1.3386 1.3386 1.6479 1.6479 1.9676 1.9676 2.3089 2.3089 2.4000 2.4000 2.6517 2.6517 2.7612 2.7612 2.7765 2.7765 3.2160 3.2160 8.1358 8.1358 8.5873 8.5873 9.1279 9.1279 9.5723 9.5723 9.9560 9.9560 10.3771 10.3771 11.5968 11.5969 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 = 0.2000-0.4325-0.0936 ( 6344 PWs) bands (ev): -24.2432 -24.2432 -24.2199 -24.2199 -17.1653 -17.1653 -16.8968 -16.8968 -15.2189 -15.2189 -14.8779 -14.8779 -13.9153 -13.9153 -13.8872 -13.8872 -8.0435 -8.0435 -7.9517 -7.9517 -7.7986 -7.7986 -7.6952 -7.6952 -7.6670 -7.6670 -7.6159 -7.6159 -7.1603 -7.1603 -6.6244 -6.6244 -3.4439 -3.4439 -2.8424 -2.8424 -1.4116 -1.4116 -1.3361 -1.3361 -1.1924 -1.1924 -1.0172 -1.0172 -0.2325 -0.2325 -0.0453 -0.0453 0.9991 0.9991 1.2382 1.2382 1.5684 1.5684 2.0870 2.0870 2.2337 2.2337 2.3671 2.3671 2.4823 2.4823 2.6437 2.6437 2.7384 2.7384 3.4180 3.4180 8.2722 8.2722 8.6016 8.6016 8.8141 8.8141 9.7111 9.7111 10.0485 10.0485 10.9227 10.9227 11.5209 11.5209 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 = 0.2000-0.4325 0.1140 ( 6350 PWs) bands (ev): -24.2432 -24.2432 -24.2199 -24.2199 -17.1801 -17.1801 -16.8775 -16.8775 -15.2010 -15.2010 -14.9165 -14.9165 -13.9154 -13.9154 -13.8735 -13.8735 -8.0151 -8.0151 -7.9717 -7.9717 -7.7976 -7.7976 -7.6960 -7.6960 -7.6667 -7.6667 -7.6087 -7.6087 -7.1020 -7.1020 -6.6914 -6.6914 -3.3860 -3.3860 -2.8432 -2.8432 -1.5241 -1.5241 -1.3451 -1.3451 -1.2527 -1.2527 -1.0117 -1.0117 -0.2957 -0.2957 0.0464 0.0464 1.0505 1.0505 1.2407 1.2407 1.4586 1.4586 2.1491 2.1491 2.2371 2.2371 2.3618 2.3618 2.5776 2.5776 2.6880 2.6880 2.8175 2.8175 3.2902 3.2902 8.4471 8.4471 8.5991 8.5991 8.7925 8.7925 9.6788 9.6788 10.0707 10.0707 10.8106 10.8106 11.5385 11.5385 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 = 0.2000-0.4325-0.5089 ( 6342 PWs) bands (ev): -24.2432 -24.2432 -24.2199 -24.2199 -17.1884 -17.1884 -16.8655 -16.8655 -15.1620 -15.1620 -14.9656 -14.9656 -13.9230 -13.9230 -13.8676 -13.8676 -8.0027 -8.0027 -7.9472 -7.9472 -7.7844 -7.7844 -7.6856 -7.6856 -7.6638 -7.6638 -7.6095 -7.6095 -6.9613 -6.9613 -6.8863 -6.8863 -3.3244 -3.3244 -2.8856 -2.8856 -1.6428 -1.6428 -1.3639 -1.3639 -1.2262 -1.2262 -0.9931 -0.9931 -0.2702 -0.2702 0.0370 0.0370 0.9521 0.9521 1.3124 1.3124 1.5851 1.5851 2.0116 2.0116 2.2547 2.2547 2.3586 2.3586 2.6529 2.6529 2.6845 2.6845 2.9964 2.9964 3.1363 3.1363 8.5245 8.5245 8.6409 8.6409 8.7806 8.7806 9.5802 9.5802 10.1035 10.1035 10.6941 10.6941 11.5089 11.5089 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 = 0.2000-0.4325-0.3012 ( 6337 PWs) bands (ev): -24.2432 -24.2432 -24.2199 -24.2199 -17.1747 -17.1747 -16.8838 -16.8838 -15.1891 -15.1891 -14.9179 -14.9179 -13.9253 -13.9253 -13.8789 -13.8789 -8.0149 -8.0149 -7.9438 -7.9438 -7.7917 -7.7917 -7.6896 -7.6896 -7.6628 -7.6628 -7.6057 -7.6057 -7.0978 -7.0978 -6.7417 -6.7417 -3.3959 -3.3959 -2.8712 -2.8712 -1.5509 -1.5509 -1.3661 -1.3661 -1.1613 -1.1613 -0.9571 -0.9571 -0.2233 -0.2233 -0.0595 -0.0595 0.9201 0.9201 1.3067 1.3067 1.7699 1.7699 1.8781 1.8781 2.2154 2.2154 2.3818 2.3818 2.6180 2.6180 2.6503 2.6503 2.7475 2.7475 3.3670 3.3670 8.3241 8.3241 8.6813 8.6813 8.7945 8.7945 9.6048 9.6048 10.0727 10.0727 10.8022 10.8022 11.6469 11.6470 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 = 0.2000-0.2141-0.0128 ( 6347 PWs) bands (ev): -24.2452 -24.2452 -24.2186 -24.2186 -17.1979 -17.1979 -16.8648 -16.8648 -15.1917 -15.1917 -14.9005 -14.9005 -13.9041 -13.9041 -13.8860 -13.8860 -8.0350 -8.0350 -7.9480 -7.9480 -7.8124 -7.8124 -7.7021 -7.7021 -7.6690 -7.6690 -7.6059 -7.6059 -7.1740 -7.1740 -6.6538 -6.6538 -3.4587 -3.4587 -2.8790 -2.8790 -1.7139 -1.7139 -1.3691 -1.3691 -1.1983 -1.1983 -0.7971 -0.7971 -0.1121 -0.1121 -0.0078 -0.0078 1.0625 1.0625 1.2511 1.2511 1.6592 1.6592 2.1566 2.1566 2.2460 2.2460 2.3609 2.3609 2.5791 2.5791 2.6568 2.6568 2.6976 2.6976 3.3027 3.3027 8.1214 8.1214 8.6598 8.6598 8.9262 8.9262 9.4265 9.4265 10.2425 10.2425 10.5909 10.5909 11.1469 11.1469 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 = 0.2000-0.2141 0.1948 ( 6342 PWs) bands (ev): -24.2443 -24.2443 -24.2194 -24.2194 -17.2009 -17.2009 -16.8624 -16.8624 -15.1580 -15.1580 -14.9490 -14.9490 -13.9090 -13.9090 -13.8648 -13.8648 -8.0600 -8.0600 -7.9450 -7.9450 -7.8110 -7.8110 -7.6909 -7.6909 -7.6702 -7.6702 -7.6181 -7.6181 -7.0639 -7.0639 -6.7301 -6.7301 -3.4043 -3.4043 -2.8755 -2.8755 -1.8355 -1.8355 -1.3935 -1.3935 -1.2652 -1.2652 -0.7759 -0.7759 -0.2168 -0.2168 0.1574 0.1574 1.0288 1.0288 1.2912 1.2912 1.7253 1.7253 2.0107 2.0107 2.2275 2.2275 2.4283 2.4283 2.5826 2.5826 2.7124 2.7124 2.8902 2.8902 3.1599 3.1599 8.1855 8.1855 8.5290 8.5290 9.0273 9.0273 9.6350 9.6350 10.2030 10.2030 10.3399 10.3399 11.4113 11.4113 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 = 0.2000-0.2141-0.4280 ( 6352 PWs) bands (ev): -24.2419 -24.2419 -24.2217 -24.2217 -17.1638 -17.1638 -16.9086 -16.9086 -15.1797 -15.1797 -14.9090 -14.9090 -13.9188 -13.9188 -13.8680 -13.8680 -8.0362 -8.0362 -7.9443 -7.9443 -7.7939 -7.7939 -7.6820 -7.6820 -7.6653 -7.6653 -7.6202 -7.6202 -7.0017 -7.0017 -6.8360 -6.8360 -3.3949 -3.3949 -2.9180 -2.9180 -1.6808 -1.6808 -1.4115 -1.4115 -1.3751 -1.3751 -0.9294 -0.9294 -0.2228 -0.2228 0.2580 0.2580 1.0103 1.0103 1.3803 1.3803 1.8174 1.8174 1.9549 1.9549 2.1583 2.1583 2.4449 2.4449 2.5814 2.5814 2.6666 2.6666 2.8657 2.8657 3.2374 3.2374 8.2675 8.2675 8.5614 8.5614 9.0775 9.0775 9.4272 9.4272 10.1120 10.1120 10.5485 10.5485 11.6275 11.6275 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 = 0.2000-0.2141-0.2204 ( 6353 PWs) bands (ev): -24.2430 -24.2430 -24.2207 -24.2207 -17.1599 -17.1599 -16.9117 -16.9117 -15.2061 -15.2061 -14.8676 -14.8676 -13.9172 -13.9172 -13.8860 -13.8860 -8.0142 -8.0142 -7.9415 -7.9415 -7.7979 -7.7979 -7.6908 -7.6908 -7.6663 -7.6663 -7.6041 -7.6041 -7.1589 -7.1589 -6.7172 -6.7172 -3.4508 -3.4508 -2.9144 -2.9144 -1.5256 -1.5256 -1.4113 -1.4113 -1.2623 -1.2623 -1.0340 -1.0340 -0.1820 -0.1820 0.1849 0.1849 1.0542 1.0542 1.3222 1.3222 1.7164 1.7164 2.1442 2.1442 2.1611 2.1611 2.4259 2.4259 2.5020 2.5020 2.6550 2.6550 2.6845 2.6845 3.3613 3.3613 8.1723 8.1723 8.7156 8.7156 8.9594 8.9594 9.3289 9.3289 10.1803 10.1803 10.6994 10.6994 11.1785 11.1785 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 0.0089 0.1362 ( 6292 PWs) bands (ev): -24.2394 -24.2394 -24.2230 -24.2230 -17.1654 -17.1654 -16.8831 -16.8831 -15.1621 -15.1621 -14.9215 -14.9215 -13.9251 -13.9251 -13.8911 -13.8911 -8.1087 -8.1087 -7.9953 -7.9953 -7.7919 -7.7919 -7.7544 -7.7544 -7.6423 -7.6423 -7.6315 -7.6315 -7.2116 -7.2116 -6.6779 -6.6779 -3.3823 -3.3823 -2.9171 -2.9171 -1.9272 -1.9272 -1.0761 -1.0761 -1.0078 -1.0078 -0.5714 -0.5714 0.0244 0.0244 0.0979 0.0979 0.9135 0.9135 1.3649 1.3649 1.7087 1.7087 1.8516 1.8516 2.3598 2.3598 2.4319 2.4319 2.5367 2.5367 2.7492 2.7492 2.8504 2.8504 3.2359 3.2359 7.9556 7.9556 8.0632 8.0632 8.8034 8.8034 9.1017 9.1017 9.7632 9.7632 10.5806 10.5806 11.4199 11.4199 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 0.0089 0.3438 ( 6339 PWs) bands (ev): -24.2366 -24.2366 -24.2259 -24.2259 -17.1276 -17.1276 -16.9268 -16.9268 -15.1877 -15.1877 -14.8830 -14.8830 -13.9297 -13.9297 -13.8976 -13.8976 -8.0768 -8.0768 -7.9925 -7.9925 -7.7816 -7.7816 -7.7470 -7.7470 -7.6448 -7.6448 -7.6208 -7.6208 -7.1893 -7.1893 -6.7549 -6.7549 -3.3737 -3.3737 -2.9399 -2.9399 -1.8369 -1.8369 -1.1643 -1.1643 -1.0262 -1.0262 -0.7159 -0.7159 -0.0292 -0.0292 0.2736 0.2736 0.9209 0.9209 1.3756 1.3756 1.6807 1.6807 1.9736 1.9736 2.2470 2.2470 2.4747 2.4747 2.4973 2.4973 2.7319 2.7319 2.9109 2.9109 3.2282 3.2282 8.0927 8.0927 8.2270 8.2270 8.6884 8.6884 9.0387 9.0387 9.6352 9.6352 10.4764 10.4764 11.7759 11.7760 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 0.0089-0.2790 ( 6367 PWs) bands (ev): -24.2354 -24.2354 -24.2271 -24.2271 -17.0896 -17.0896 -16.9652 -16.9652 -15.2086 -15.2086 -14.8485 -14.8485 -13.9321 -13.9321 -13.9202 -13.9202 -7.9996 -7.9996 -7.9791 -7.9791 -7.7636 -7.7636 -7.7232 -7.7232 -7.6557 -7.6557 -7.6050 -7.6050 -7.1863 -7.1863 -6.8918 -6.8918 -3.3617 -3.3617 -2.9719 -2.9719 -1.6884 -1.6884 -1.2681 -1.2681 -0.9982 -0.9982 -0.8714 -0.8714 -0.0705 -0.0705 0.4200 0.4200 0.9062 0.9062 1.4124 1.4124 1.5893 1.5893 2.0903 2.0903 2.2076 2.2076 2.3964 2.3964 2.5517 2.5517 2.7449 2.7449 2.8446 2.8446 3.2780 3.2780 8.3257 8.3257 8.4326 8.4326 8.6381 8.6381 8.8698 8.8698 9.5256 9.5256 10.3301 10.3301 11.7395 11.7395 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 0.0089-0.0714 ( 6334 PWs) bands (ev): -24.2387 -24.2387 -24.2238 -24.2238 -17.1414 -17.1414 -16.9075 -16.9075 -15.1887 -15.1887 -14.8815 -14.8815 -13.9286 -13.9286 -13.9123 -13.9123 -8.0470 -8.0470 -7.9674 -7.9674 -7.7694 -7.7694 -7.7466 -7.7466 -7.6390 -7.6390 -7.6121 -7.6121 -7.2455 -7.2455 -6.7829 -6.7829 -3.3728 -3.3728 -2.9499 -2.9499 -1.8103 -1.8103 -1.1373 -1.1373 -0.9800 -0.9800 -0.7818 -0.7818 -0.0436 -0.0436 0.3214 0.3214 0.8958 0.8958 1.3629 1.3629 1.6703 1.6703 1.9922 1.9922 2.2001 2.2001 2.4598 2.4598 2.5810 2.5810 2.6788 2.6788 2.8694 2.8694 3.2630 3.2630 8.1737 8.1737 8.2899 8.2899 8.7767 8.7767 8.8446 8.8446 9.6327 9.6327 10.5226 10.5226 11.3623 11.3623 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 0.2274 0.2171 ( 6314 PWs) bands (ev): -24.2377 -24.2377 -24.2243 -24.2243 -17.1332 -17.1332 -16.9051 -16.9051 -15.2045 -15.2045 -14.8953 -14.8953 -13.9380 -13.9380 -13.8985 -13.8985 -8.0954 -8.0954 -7.9797 -7.9797 -7.8091 -7.8091 -7.7228 -7.7228 -7.6397 -7.6397 -7.6187 -7.6187 -7.2049 -7.2049 -6.6735 -6.6735 -3.3812 -3.3812 -2.8921 -2.8921 -1.7343 -1.7343 -1.0330 -1.0330 -1.0113 -1.0113 -0.7037 -0.7037 -0.0638 -0.0638 -0.0084 -0.0084 0.8582 0.8582 1.3536 1.3536 1.6069 1.6069 1.9096 1.9096 2.3277 2.3277 2.3958 2.3958 2.4745 2.4745 2.7995 2.7995 2.8346 2.8346 3.3053 3.3053 7.9040 7.9040 8.3320 8.3320 8.7467 8.7467 9.1192 9.1192 9.7216 9.7216 10.6500 10.6500 11.5777 11.5777 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 0.2274 0.4247 ( 6339 PWs) bands (ev): -24.2354 -24.2354 -24.2265 -24.2265 -17.0937 -17.0937 -16.9475 -16.9475 -15.2282 -15.2282 -14.8615 -14.8615 -13.9382 -13.9382 -13.9115 -13.9115 -8.0470 -8.0470 -7.9732 -7.9732 -7.7910 -7.7910 -7.7206 -7.7206 -7.6401 -7.6401 -7.6146 -7.6146 -7.1948 -7.1948 -6.7589 -6.7589 -3.3717 -3.3717 -2.9090 -2.9090 -1.5467 -1.5467 -1.1654 -1.1654 -1.0085 -1.0085 -0.9449 -0.9449 -0.1104 -0.1104 0.2039 0.2039 0.8916 0.8916 1.3132 1.3132 1.4934 1.4934 2.1280 2.1280 2.2280 2.2280 2.3171 2.3171 2.5440 2.5440 2.7656 2.7656 2.8638 2.8638 3.3359 3.3359 8.1336 8.1336 8.5002 8.5002 8.6561 8.6561 8.9469 8.9469 9.7356 9.7356 10.3885 10.3885 11.9540 11.9540 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 0.2274-0.1981 ( 6345 PWs) bands (ev): -24.2368 -24.2368 -24.2252 -24.2252 -17.1174 -17.1174 -16.9176 -16.9176 -15.1990 -15.1990 -14.8998 -14.8998 -13.9459 -13.9459 -13.9137 -13.9137 -7.9881 -7.9881 -7.9542 -7.9542 -7.7639 -7.7639 -7.7082 -7.7082 -7.6540 -7.6540 -7.6096 -7.6096 -7.1352 -7.1352 -6.9185 -6.9185 -3.3087 -3.3087 -2.9497 -2.9497 -1.5984 -1.5984 -1.3302 -1.3302 -0.9926 -0.9926 -0.8298 -0.8298 -0.1412 -0.1412 0.3132 0.3132 0.8475 0.8475 1.3604 1.3604 1.5135 1.5135 1.9821 1.9821 2.1599 2.1599 2.3959 2.3959 2.6859 2.6859 2.8038 2.8038 2.8710 2.8710 3.2516 3.2516 8.2786 8.2786 8.4819 8.4819 8.8211 8.8211 8.8570 8.8570 9.6304 9.6304 10.1851 10.1851 11.8612 11.8613 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 0.2274 0.0095 ( 6329 PWs) bands (ev): -24.2386 -24.2386 -24.2234 -24.2234 -17.1490 -17.1490 -16.8832 -16.8832 -15.1678 -15.1678 -14.9408 -14.9408 -13.9450 -13.9450 -13.9017 -13.9017 -8.0422 -8.0422 -7.9529 -7.9529 -7.7938 -7.7938 -7.7103 -7.7103 -7.6533 -7.6533 -7.6131 -7.6131 -7.1682 -7.1682 -6.8013 -6.8013 -3.3215 -3.3215 -2.9315 -2.9315 -1.7936 -1.7936 -1.1136 -1.1136 -0.9908 -0.9908 -0.7269 -0.7269 -0.0996 -0.0996 0.1763 0.1763 0.8173 0.8173 1.3854 1.3854 1.6645 1.6645 1.7811 1.7811 2.2527 2.2527 2.3918 2.3918 2.6535 2.6535 2.7783 2.7783 2.8948 2.8948 3.2224 3.2224 8.0222 8.0222 8.3761 8.3761 8.8311 8.8311 9.0645 9.0645 9.5813 9.5813 10.4760 10.4760 11.6122 11.6122 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 = 0.4000-0.4281-0.0255 ( 6328 PWs) bands (ev): -24.2367 -24.2367 -24.2248 -24.2248 -17.1021 -17.1021 -16.9216 -16.9216 -15.2487 -15.2487 -14.8776 -14.8776 -13.9418 -13.9418 -13.9081 -13.9081 -8.0929 -8.0929 -7.9561 -7.9561 -7.8153 -7.8153 -7.7052 -7.7052 -7.6415 -7.6415 -7.6134 -7.6134 -7.1796 -7.1796 -6.6771 -6.6771 -3.3805 -3.3805 -2.8372 -2.8372 -1.3947 -1.3947 -1.0867 -1.0867 -0.9735 -0.9735 -0.9488 -0.9488 -0.1237 -0.1237 -0.0658 -0.0658 0.7999 0.7999 1.2636 1.2636 1.4011 1.4011 2.1392 2.1392 2.2413 2.2413 2.3087 2.3087 2.5182 2.5182 2.7437 2.7437 2.8026 2.8026 3.4126 3.4126 8.1692 8.1692 8.3587 8.3587 8.6910 8.6910 9.1394 9.1394 9.5939 9.5939 10.7472 10.7472 11.7643 11.7643 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 = 0.4000-0.4281 0.1821 ( 6347 PWs) bands (ev): -24.2368 -24.2368 -24.2247 -24.2247 -17.1178 -17.1178 -16.9020 -16.9020 -15.2234 -15.2234 -14.9157 -14.9157 -13.9464 -13.9464 -13.9018 -13.9018 -8.0380 -8.0380 -7.9621 -7.9621 -7.8147 -7.8147 -7.7015 -7.7015 -7.6477 -7.6477 -7.6067 -7.6067 -7.1337 -7.1337 -6.7679 -6.7679 -3.3214 -3.3214 -2.8685 -2.8685 -1.5618 -1.5618 -1.0928 -1.0928 -0.9745 -0.9745 -0.8691 -0.8691 -0.2204 -0.2204 0.0522 0.0522 0.7779 0.7779 1.2811 1.2811 1.4590 1.4590 1.9495 1.9495 2.2552 2.2552 2.3725 2.3725 2.6838 2.6838 2.7559 2.7559 2.8262 2.8262 3.3250 3.3250 8.2588 8.2588 8.4574 8.4574 8.6472 8.6472 9.0412 9.0412 9.6099 9.6099 10.6688 10.6688 11.6776 11.6777 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 = 0.4000-0.4281-0.4407 ( 6328 PWs) bands (ev): -24.2368 -24.2368 -24.2247 -24.2247 -17.1265 -17.1265 -16.8903 -16.8903 -15.1812 -15.1812 -14.9634 -14.9634 -13.9555 -13.9555 -13.9012 -13.9012 -7.9902 -7.9902 -7.9377 -7.9377 -7.7876 -7.7876 -7.6955 -7.6955 -7.6488 -7.6488 -7.6249 -7.6249 -7.0311 -7.0311 -6.9458 -6.9458 -3.2525 -3.2525 -2.9327 -2.9327 -1.6711 -1.6711 -1.1400 -1.1400 -0.9573 -0.9573 -0.7744 -0.7744 -0.2174 -0.2174 0.0526 0.0526 0.7222 0.7222 1.3353 1.3353 1.6528 1.6528 1.7555 1.7555 2.2417 2.2417 2.3250 2.3250 2.7126 2.7126 2.8076 2.8076 3.0309 3.0309 3.1539 3.1539 8.3740 8.3740 8.5141 8.5141 8.7128 8.7128 8.8216 8.8216 9.5180 9.5180 10.6998 10.6998 11.6451 11.6451 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 = 0.4000-0.4281-0.2331 ( 6345 PWs) bands (ev): -24.2368 -24.2368 -24.2248 -24.2248 -17.1126 -17.1126 -16.9081 -16.9081 -15.2157 -15.2157 -14.9164 -14.9164 -13.9521 -13.9521 -13.9060 -13.9060 -8.0389 -8.0389 -7.9351 -7.9351 -7.8139 -7.8139 -7.6891 -7.6891 -7.6543 -7.6543 -7.6120 -7.6120 -7.1312 -7.1312 -6.7969 -6.7969 -3.3273 -3.3273 -2.8836 -2.8836 -1.5703 -1.5703 -1.0799 -1.0799 -0.9594 -0.9594 -0.8244 -0.8244 -0.1926 -0.1926 -0.0152 -0.0152 0.7473 0.7473 1.3120 1.3120 1.5741 1.5741 1.9051 1.9051 2.2116 2.2116 2.3584 2.3584 2.6712 2.6712 2.7061 2.7061 2.8226 2.8226 3.3782 3.3782 8.2212 8.2212 8.5050 8.5050 8.6710 8.6710 8.9790 8.9790 9.5078 9.5078 10.7854 10.7854 11.7312 11.7312 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 = 0.4000-0.2096 0.0553 ( 6331 PWs) bands (ev): -24.2386 -24.2386 -24.2234 -24.2234 -17.1410 -17.1410 -16.8929 -16.8929 -15.2131 -15.2131 -14.8974 -14.8974 -13.9291 -13.9291 -13.9005 -13.9005 -8.0770 -8.0770 -7.9949 -7.9949 -7.8314 -7.8314 -7.7166 -7.7166 -7.6491 -7.6491 -7.6104 -7.6104 -7.1961 -7.1961 -6.6750 -6.6750 -3.3801 -3.3801 -2.8710 -2.8710 -1.7447 -1.7447 -1.0203 -1.0203 -0.9735 -0.9735 -0.7278 -0.7278 -0.0647 -0.0647 0.0136 0.0136 0.8367 0.8367 1.2631 1.2631 1.6214 1.6214 1.9634 1.9634 2.2843 2.2843 2.4292 2.4292 2.5528 2.5528 2.7076 2.7076 2.8122 2.8122 3.3099 3.3099 8.0016 8.0016 8.4009 8.4009 8.6810 8.6810 9.0635 9.0635 9.7626 9.7626 10.4784 10.4784 11.5832 11.5832 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 = 0.4000-0.2096 0.2629 ( 6324 PWs) bands (ev): -24.2377 -24.2377 -24.2243 -24.2243 -17.1444 -17.1444 -16.8890 -16.8890 -15.1755 -15.1755 -14.9439 -14.9439 -13.9372 -13.9372 -13.8891 -13.8891 -8.0682 -8.0682 -7.9762 -7.9762 -7.8239 -7.8239 -7.7081 -7.7081 -7.6544 -7.6544 -7.6177 -7.6177 -7.1251 -7.1251 -6.7659 -6.7659 -3.3203 -3.3203 -2.9019 -2.9019 -1.8339 -1.8339 -1.1380 -1.1380 -1.0001 -1.0001 -0.6271 -0.6271 -0.1440 -0.1440 0.1625 0.1625 0.8022 0.8022 1.3455 1.3455 1.7311 1.7311 1.7568 1.7568 2.2545 2.2545 2.4305 2.4305 2.6567 2.6567 2.7546 2.7546 2.9132 2.9132 3.1820 3.1820 8.0462 8.0462 8.3735 8.3735 8.6672 8.6672 9.1802 9.1802 9.5993 9.5993 10.5286 10.5286 11.5570 11.5570 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 = 0.4000-0.2096-0.3599 ( 6340 PWs) bands (ev): -24.2355 -24.2355 -24.2265 -24.2265 -17.1052 -17.1052 -16.9319 -16.9319 -15.1987 -15.1987 -14.9041 -14.9041 -13.9469 -13.9469 -13.9022 -13.9022 -8.0161 -8.0161 -7.9546 -7.9546 -7.7937 -7.7937 -7.6964 -7.6964 -7.6532 -7.6532 -7.6222 -7.6222 -7.0794 -7.0794 -6.9192 -6.9192 -3.3151 -3.3151 -2.9358 -2.9358 -1.6404 -1.6404 -1.3363 -1.3363 -0.9906 -0.9906 -0.7352 -0.7352 -0.1549 -0.1549 0.2713 0.2713 0.8149 0.8149 1.3922 1.3922 1.5989 1.5989 1.9609 1.9609 2.1390 2.1390 2.4206 2.4206 2.6515 2.6515 2.7153 2.7153 2.8980 2.8980 3.2642 3.2642 8.2436 8.2436 8.4950 8.4950 8.6443 8.6443 9.0152 9.0152 9.4746 9.4746 10.4523 10.4523 11.7640 11.7640 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 = 0.4000-0.2096-0.1523 ( 6339 PWs) bands (ev): -24.2368 -24.2368 -24.2253 -24.2253 -17.0999 -17.0999 -16.9375 -16.9375 -15.2294 -15.2294 -14.8642 -14.8642 -13.9373 -13.9373 -13.9153 -13.9153 -8.0345 -8.0345 -7.9542 -7.9542 -7.8140 -7.8140 -7.7041 -7.7041 -7.6480 -7.6480 -7.6153 -7.6153 -7.1914 -7.1914 -6.7849 -6.7849 -3.3740 -3.3740 -2.9046 -2.9046 -1.5311 -1.5311 -1.2205 -1.2205 -0.9682 -0.9682 -0.8764 -0.8764 -0.1145 -0.1145 0.1997 0.1997 0.8496 0.8496 1.3111 1.3111 1.5464 1.5464 2.1012 2.1012 2.2036 2.2036 2.3668 2.3668 2.5354 2.5354 2.7170 2.7170 2.7823 2.7823 3.3832 3.3832 8.1684 8.1684 8.5854 8.5854 8.7141 8.7141 8.8065 8.8065 9.6079 9.6079 10.4991 10.4991 11.5266 11.5266 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 7.4490 ev ! total energy = -356.10689740 Ry Harris-Foulkes estimate = -356.10689740 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.54960739 Ry hartree contribution = 98.56495338 Ry xc contribution = -81.90174574 Ry ewald contribution = -240.22049764 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file KHSeO3.save init_run : 3.49s CPU 3.64s WALL ( 1 calls) electrons : 140.92s CPU 142.78s WALL ( 1 calls) Called by init_run: wfcinit : 3.01s CPU 3.08s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 121.56s CPU 123.17s WALL ( 14 calls) sum_band : 18.00s CPU 18.20s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.10s WALL ( 15 calls) newd : 1.18s CPU 1.21s WALL ( 15 calls) mix_rho : 0.06s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.45s WALL ( 1218 calls) cegterg : 117.75s CPU 119.12s WALL ( 588 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.93s WALL ( 588 calls) addusdens : 1.00s CPU 1.01s WALL ( 14 calls) Called by *egterg: h_psi : 73.53s CPU 74.55s WALL ( 2473 calls) s_psi : 4.99s CPU 4.96s WALL ( 2473 calls) g_psi : 0.16s CPU 0.18s WALL ( 1843 calls) cdiaghg : 26.88s CPU 27.24s WALL ( 2431 calls) cegterg:over : 5.01s CPU 4.96s WALL ( 1843 calls) cegterg:upda : 4.07s CPU 4.13s WALL ( 1843 calls) cegterg:last : 1.37s CPU 1.40s WALL ( 588 calls) cdiaghg:chol : 1.63s CPU 1.62s WALL ( 2431 calls) cdiaghg:inve : 1.02s CPU 1.11s WALL ( 2431 calls) cdiaghg:para : 1.83s CPU 1.98s WALL ( 4862 calls) Called by h_psi: h_psi:vloc : 62.97s CPU 64.03s WALL ( 2473 calls) h_psi:vnl : 10.19s CPU 10.18s WALL ( 2473 calls) add_vuspsi : 4.88s CPU 4.93s WALL ( 2473 calls) General routines calbec : 7.26s CPU 7.14s WALL ( 3061 calls) fft : 0.24s CPU 0.21s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 68.68s CPU 69.86s WALL ( 617192 calls) interpolate : 0.09s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 25.60s CPU 25.37s WALL ( 617757 calls) PWSCF : 2m29.64s CPU 2m33.37s WALL This run was terminated on: 19:48:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=