Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:37:17 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 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 77 44 12 3444 1513 230 Max 78 45 13 3448 1534 234 Sum 2787 1617 465 124051 54861 8385 bravais-lattice index = 14 lattice parameter (alat) = 9.5734 a.u. unit-cell volume = 1259.2269 (a.u.)^3 number of atoms/cell = 20 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)= 9.573352 celldm(2)= 1.176214 celldm(3)= 1.368674 celldm(4)= -0.334251 celldm(5)= -0.306958 celldm(6)= 0.003648 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.004291 1.176206 0.000000 ) a(3) = ( -0.420125 -0.455951 1.220193 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.003648 0.342947 ) b(2) = ( 0.000000 0.850191 0.317692 ) b(3) = ( 0.000000 0.000000 0.819543 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) N 5.00 14.00670 N( 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 0.2048856), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4097713), wk = 0.0125000 k( 4) = ( 0.0000000 0.2125478 0.0794230), wk = 0.0250000 k( 5) = ( 0.0000000 0.2125478 0.2843087), wk = 0.0250000 k( 6) = ( 0.0000000 0.2125478 -0.3303483), wk = 0.0250000 k( 7) = ( 0.0000000 0.2125478 -0.1254626), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4250955 -0.1588460), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4250955 0.0460396), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4250955 -0.5686173), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0007296 0.0685895), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0007296 0.2734751), wk = 0.0250000 k( 13) = ( 0.2000000 -0.0007296 -0.3411818), wk = 0.0250000 k( 14) = ( 0.2000000 -0.0007296 -0.1362961), wk = 0.0250000 k( 15) = ( 0.2000000 0.2118182 0.1480125), wk = 0.0250000 k( 16) = ( 0.2000000 0.2118182 0.3528982), wk = 0.0250000 k( 17) = ( 0.2000000 0.2118182 -0.2617588), wk = 0.0250000 k( 18) = ( 0.2000000 0.2118182 -0.0568731), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4258251 -0.0902565), wk = 0.0250000 k( 20) = ( 0.2000000 -0.4258251 0.1146291), wk = 0.0250000 k( 21) = ( 0.2000000 -0.4258251 -0.5000278), wk = 0.0250000 k( 22) = ( 0.2000000 -0.4258251 -0.2951422), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2132773 -0.0108335), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2132773 0.1940521), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2132773 -0.4206048), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2132773 -0.2157192), wk = 0.0250000 k( 27) = ( 0.4000000 -0.0014591 0.1371790), wk = 0.0250000 k( 28) = ( 0.4000000 -0.0014591 0.3420646), wk = 0.0250000 k( 29) = ( 0.4000000 -0.0014591 -0.2725923), wk = 0.0250000 k( 30) = ( 0.4000000 -0.0014591 -0.0677067), wk = 0.0250000 k( 31) = ( 0.4000000 0.2110887 0.2166020), wk = 0.0250000 k( 32) = ( 0.4000000 0.2110887 0.4214876), wk = 0.0250000 k( 33) = ( 0.4000000 0.2110887 -0.1931693), wk = 0.0250000 k( 34) = ( 0.4000000 0.2110887 0.0117164), wk = 0.0250000 k( 35) = ( 0.4000000 -0.4265547 -0.0216670), wk = 0.0250000 k( 36) = ( 0.4000000 -0.4265547 0.1832186), wk = 0.0250000 k( 37) = ( 0.4000000 -0.4265547 -0.4314383), wk = 0.0250000 k( 38) = ( 0.4000000 -0.4265547 -0.2265527), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2140069 0.0577560), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2140069 0.2626416), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2140069 -0.3520153), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2140069 -0.1471297), 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: 124051 G-vectors FFT dimensions: ( 60, 72, 75) Smooth grid: 54861 G-vectors FFT dimensions: ( 45, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 382, 82) NL pseudopotentials 0.47 Mb ( 191, 160) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 3445) G-vector shells 0.03 Mb ( 3412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 382, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.40 Mb ( 160, 2, 82) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.99974, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 39.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 15.7 secs total energy = -286.42867096 Ry Harris-Foulkes estimate = -289.54752413 Ry estimated scf accuracy < 4.34525349 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.6 secs total energy = -287.10555600 Ry Harris-Foulkes estimate = -289.78274502 Ry estimated scf accuracy < 5.68168130 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-03, avg # of iterations = 3.2 total cpu time spent up to now is 36.2 secs total energy = -288.03705581 Ry Harris-Foulkes estimate = -288.12682605 Ry estimated scf accuracy < 0.19446141 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 4.4 total cpu time spent up to now is 52.3 secs total energy = -288.35707314 Ry Harris-Foulkes estimate = -288.41492621 Ry estimated scf accuracy < 0.16355004 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 59.3 secs total energy = -288.35317288 Ry Harris-Foulkes estimate = -288.36984214 Ry estimated scf accuracy < 0.04230042 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-05, avg # of iterations = 3.4 total cpu time spent up to now is 70.6 secs total energy = -288.37109793 Ry Harris-Foulkes estimate = -288.37282340 Ry estimated scf accuracy < 0.00482790 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 3.6 total cpu time spent up to now is 79.6 secs total energy = -288.37099029 Ry Harris-Foulkes estimate = -288.37171515 Ry estimated scf accuracy < 0.00211477 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.0 total cpu time spent up to now is 89.9 secs total energy = -288.37139843 Ry Harris-Foulkes estimate = -288.37148586 Ry estimated scf accuracy < 0.00017250 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 99.7 secs total energy = -288.37143633 Ry Harris-Foulkes estimate = -288.37145735 Ry estimated scf accuracy < 0.00004174 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 109.6 secs total energy = -288.37144573 Ry Harris-Foulkes estimate = -288.37144765 Ry estimated scf accuracy < 0.00000613 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 116.6 secs total energy = -288.37144583 Ry Harris-Foulkes estimate = -288.37144621 Ry estimated scf accuracy < 0.00000101 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.0 total cpu time spent up to now is 127.4 secs total energy = -288.37144641 Ry Harris-Foulkes estimate = -288.37144649 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 134.4 secs total energy = -288.37144640 Ry Harris-Foulkes estimate = -288.37144643 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 144.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6865 PWs) bands (ev): -19.3016 -19.3016 -18.9419 -18.9419 -18.3869 -18.3869 -18.3350 -18.3350 -16.9375 -16.9375 -16.7771 -16.7771 -15.1953 -15.1953 -15.1772 -15.1772 -9.0623 -9.0623 -8.6850 -8.6850 -7.9502 -7.9502 -7.7465 -7.7465 -7.0623 -7.0623 -7.0528 -7.0528 -6.5827 -6.5827 -6.4065 -6.4065 -5.1663 -5.1663 -4.7813 -4.7813 -3.2290 -3.2290 -2.8872 -2.8872 -2.7278 -2.7278 -2.3379 -2.3379 -1.4554 -1.4554 -1.4449 -1.4449 -0.3767 -0.3767 -0.1482 -0.1482 0.2922 0.2922 0.7613 0.7613 1.0098 1.0098 1.0526 1.0526 1.1109 1.1109 1.2959 1.2959 1.3538 1.3538 1.7588 1.7588 6.8321 6.8321 6.8973 6.8973 7.7944 7.7944 8.2337 8.2337 8.8122 8.8122 9.1611 9.1611 9.5626 9.5627 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 0.2049 ( 6860 PWs) bands (ev): -19.2814 -19.2814 -18.9597 -18.9597 -18.3881 -18.3881 -18.3408 -18.3408 -16.9742 -16.9742 -16.7395 -16.7395 -15.2043 -15.2043 -15.1624 -15.1624 -9.0287 -9.0287 -8.7076 -8.7076 -7.9578 -7.9578 -7.7478 -7.7478 -7.0826 -7.0826 -7.0239 -7.0239 -6.5534 -6.5534 -6.4274 -6.4274 -5.1438 -5.1438 -4.8204 -4.8204 -3.1950 -3.1950 -2.9446 -2.9446 -2.7350 -2.7350 -2.4409 -2.4409 -1.6074 -1.6074 -1.2002 -1.2002 -0.3638 -0.3638 -0.1235 -0.1235 0.3089 0.3089 0.6809 0.6809 1.0192 1.0192 1.0513 1.0513 1.1606 1.1606 1.2671 1.2671 1.4034 1.4034 1.7430 1.7430 6.8298 6.8298 7.0969 7.0969 7.7647 7.7647 8.2865 8.2865 8.7558 8.7558 9.1976 9.1976 9.5050 9.5050 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 0.0000-0.4098 ( 6884 PWs) bands (ev): -19.2583 -19.2583 -18.9805 -18.9805 -18.3892 -18.3892 -18.3468 -18.3468 -17.0016 -17.0016 -16.7111 -16.7111 -15.2090 -15.2090 -15.1521 -15.1521 -8.9896 -8.9896 -8.7356 -8.7356 -7.9655 -7.9655 -7.7494 -7.7494 -7.0920 -7.0920 -7.0053 -7.0053 -6.5147 -6.5147 -6.4578 -6.4578 -5.1045 -5.1045 -4.8807 -4.8807 -3.1482 -3.1482 -2.9948 -2.9948 -2.7335 -2.7335 -2.5602 -2.5602 -1.6445 -1.6445 -1.0816 -1.0816 -0.3484 -0.3484 -0.0989 -0.0989 0.3489 0.3489 0.5736 0.5736 1.0335 1.0335 1.0725 1.0725 1.1841 1.1841 1.2457 1.2457 1.4559 1.4559 1.7201 1.7201 6.9462 6.9462 7.1469 7.1469 7.7422 7.7422 8.3677 8.3677 8.7540 8.7540 9.1910 9.1910 9.4319 9.4319 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 0.2125 0.0794 ( 6865 PWs) bands (ev): -19.2714 -19.2714 -18.9452 -18.9452 -18.4205 -18.4205 -18.3385 -18.3385 -16.9604 -16.9604 -16.7583 -16.7583 -15.1853 -15.1853 -15.1717 -15.1717 -9.1285 -9.1285 -8.6341 -8.6341 -7.9624 -7.9624 -7.7599 -7.7599 -7.0759 -7.0759 -7.0141 -7.0141 -6.5787 -6.5787 -6.4094 -6.4094 -5.1132 -5.1132 -4.7486 -4.7486 -3.0778 -3.0778 -2.8996 -2.8996 -2.7071 -2.7071 -2.4089 -2.4089 -1.5149 -1.5149 -1.4536 -1.4536 -0.3963 -0.3963 -0.1999 -0.1999 0.2760 0.2760 0.6103 0.6103 0.9043 0.9043 1.1024 1.1024 1.2007 1.2007 1.2557 1.2557 1.3079 1.3079 1.7966 1.7966 6.7213 6.7213 7.3258 7.3258 7.6717 7.6717 8.2675 8.2675 8.9033 8.9033 9.2325 9.2325 9.6792 9.6792 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 0.2125 0.2843 ( 6848 PWs) bands (ev): -19.2489 -19.2489 -18.9646 -18.9646 -18.4228 -18.4228 -18.3441 -18.3441 -16.9906 -16.9906 -16.7272 -16.7272 -15.1912 -15.1912 -15.1599 -15.1599 -9.0959 -9.0959 -8.6587 -8.6587 -7.9734 -7.9734 -7.7598 -7.7598 -7.0706 -7.0706 -7.0037 -7.0037 -6.5481 -6.5481 -6.4330 -6.4330 -5.0826 -5.0826 -4.7985 -4.7985 -3.0057 -3.0057 -2.9466 -2.9466 -2.7352 -2.7352 -2.5440 -2.5440 -1.6379 -1.6379 -1.2338 -1.2338 -0.3818 -0.3818 -0.1793 -0.1793 0.3013 0.3013 0.5259 0.5259 0.9502 0.9502 1.1199 1.1199 1.2035 1.2035 1.2189 1.2189 1.3563 1.3563 1.7835 1.7835 6.8169 6.8169 7.3568 7.3568 7.5990 7.5990 8.5205 8.5205 8.9834 8.9834 9.2059 9.2059 9.5194 9.5194 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 0.2125-0.3303 ( 6861 PWs) bands (ev): -19.2489 -19.2489 -18.9647 -18.9647 -18.4171 -18.4171 -18.3448 -18.3448 -16.9787 -16.9787 -16.7554 -16.7554 -15.1902 -15.1902 -15.1508 -15.1508 -8.9908 -8.9908 -8.7608 -8.7608 -7.9813 -7.9813 -7.7524 -7.7524 -7.0558 -7.0558 -7.0161 -7.0161 -6.5515 -6.5515 -6.4152 -6.4152 -5.0772 -5.0772 -4.7859 -4.7859 -3.0535 -3.0535 -2.9832 -2.9832 -2.7785 -2.7785 -2.5431 -2.5431 -1.6587 -1.6587 -1.1713 -1.1713 -0.4023 -0.4023 -0.1548 -0.1548 0.1974 0.1974 0.6689 0.6689 0.9894 0.9894 1.0939 1.0939 1.1829 1.1829 1.2675 1.2675 1.4174 1.4174 1.7114 1.7114 6.9702 6.9702 7.2967 7.2967 7.7011 7.7011 8.4212 8.4212 8.6275 8.6275 9.3987 9.3987 9.7483 9.7483 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 0.2125-0.1255 ( 6861 PWs) bands (ev): -19.2713 -19.2713 -18.9455 -18.9455 -18.4149 -18.4149 -18.3390 -18.3390 -16.9406 -16.9406 -16.7946 -16.7946 -15.1872 -15.1872 -15.1598 -15.1598 -9.0425 -9.0425 -8.7170 -8.7170 -7.9710 -7.9710 -7.7523 -7.7523 -7.0607 -7.0607 -7.0269 -7.0269 -6.5781 -6.5781 -6.3946 -6.3946 -5.1108 -5.1108 -4.7320 -4.7320 -3.1296 -3.1296 -2.9239 -2.9239 -2.7391 -2.7391 -2.4384 -2.4384 -1.6170 -1.6170 -1.2981 -1.2981 -0.4172 -0.4172 -0.1771 -0.1771 0.2004 0.2004 0.7243 0.7243 0.9404 0.9404 1.0725 1.0725 1.2062 1.2062 1.2766 1.2766 1.3744 1.3744 1.7270 1.7270 6.8893 6.8893 7.2929 7.2929 7.7323 7.7323 8.0675 8.0675 8.7546 8.7546 9.3497 9.3497 9.8893 9.8893 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 = 0.0000-0.4251-0.1588 ( 6884 PWs) bands (ev): -19.2380 -19.2380 -18.9492 -18.9492 -18.4566 -18.4566 -18.3422 -18.3422 -16.9790 -16.9790 -16.7434 -16.7434 -15.1735 -15.1735 -15.1683 -15.1683 -9.1854 -9.1854 -8.5926 -8.5926 -7.9744 -7.9744 -7.7733 -7.7733 -7.0310 -7.0310 -7.0292 -7.0292 -6.5803 -6.5803 -6.4135 -6.4135 -5.0599 -5.0599 -4.7134 -4.7134 -2.9633 -2.9633 -2.7502 -2.7502 -2.7100 -2.7100 -2.5645 -2.5645 -1.5588 -1.5588 -1.4961 -1.4961 -0.4312 -0.4312 -0.2623 -0.2623 0.2958 0.2958 0.4644 0.4644 0.8494 0.8494 1.1292 1.1292 1.2145 1.2145 1.2480 1.2480 1.2549 1.2549 1.8495 1.8495 6.9923 6.9923 7.2214 7.2214 7.4772 7.4772 8.6065 8.6065 9.1136 9.1136 9.3271 9.3271 9.7654 9.7654 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 = 0.0000-0.4251 0.0460 ( 6869 PWs) bands (ev): -19.2381 -19.2381 -18.9495 -18.9495 -18.4508 -18.4508 -18.3425 -18.3425 -16.9643 -16.9643 -16.7748 -16.7748 -15.1691 -15.1691 -15.1623 -15.1623 -9.1095 -9.1095 -8.6676 -8.6676 -7.9871 -7.9871 -7.7639 -7.7639 -7.0338 -7.0338 -7.0192 -7.0192 -6.5780 -6.5780 -6.4000 -6.4000 -5.0490 -5.0490 -4.7082 -4.7082 -3.0164 -3.0164 -2.7951 -2.7951 -2.7232 -2.7232 -2.5851 -2.5851 -1.6449 -1.6449 -1.3804 -1.3804 -0.4393 -0.4393 -0.2360 -0.2360 0.1866 0.1866 0.6105 0.6105 0.9031 0.9031 1.1109 1.1109 1.2134 1.2134 1.2472 1.2472 1.3282 1.3282 1.7781 1.7781 7.1080 7.1080 7.2265 7.2265 7.4527 7.4527 8.6269 8.6269 8.9651 8.9651 9.3664 9.3664 9.9050 9.9050 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 = 0.0000-0.4251-0.5686 ( 6854 PWs) bands (ev): -19.2380 -19.2380 -18.9502 -18.9502 -18.4446 -18.4446 -18.3430 -18.3430 -16.9415 -16.9415 -16.8144 -16.8144 -15.1646 -15.1646 -15.1566 -15.1566 -8.9859 -8.9859 -8.7907 -8.7907 -7.9981 -7.9981 -7.7556 -7.7556 -7.0357 -7.0357 -7.0099 -7.0099 -6.5738 -6.5738 -6.3893 -6.3893 -5.0338 -5.0338 -4.7052 -4.7052 -3.0804 -3.0804 -2.7829 -2.7829 -2.7827 -2.7827 -2.6060 -2.6060 -1.6729 -1.6729 -1.3241 -1.3241 -0.4453 -0.4453 -0.2167 -0.2167 0.1424 0.1424 0.7055 0.7055 0.9558 0.9558 1.0980 1.0980 1.2015 1.2015 1.2621 1.2621 1.4086 1.4086 1.6805 1.6805 7.2120 7.2120 7.3168 7.3168 7.3667 7.3667 8.6518 8.6518 8.8686 8.8686 9.3767 9.3767 9.9108 9.9108 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 = 0.2000-0.0007 0.0686 ( 6857 PWs) bands (ev): -19.2649 -19.2649 -18.9591 -18.9591 -18.3887 -18.3887 -18.3417 -18.3417 -16.9350 -16.9350 -16.7865 -16.7865 -15.2044 -15.2044 -15.1808 -15.1808 -9.1096 -9.1096 -8.7974 -8.7974 -7.8844 -7.8844 -7.7440 -7.7440 -7.0892 -7.0892 -7.0737 -7.0737 -6.5618 -6.5618 -6.4008 -6.4008 -5.1197 -5.1197 -4.7362 -4.7362 -3.2475 -3.2475 -2.7375 -2.7375 -2.6073 -2.6073 -2.2926 -2.2926 -1.4542 -1.4542 -1.3697 -1.3697 -0.5211 -0.5211 -0.0960 -0.0960 0.3039 0.3039 0.5961 0.5961 0.9127 0.9127 1.0636 1.0636 1.1759 1.1759 1.3557 1.3557 1.3840 1.3840 1.7780 1.7780 6.7306 6.7306 6.9373 6.9373 7.6735 7.6735 8.1059 8.1059 8.6694 8.6694 9.0624 9.0624 9.2018 9.2018 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 = 0.2000-0.0007 0.2735 ( 6863 PWs) bands (ev): -19.2394 -19.2394 -18.9804 -18.9804 -18.3903 -18.3903 -18.3500 -18.3500 -16.9745 -16.9745 -16.7468 -16.7468 -15.2107 -15.2107 -15.1660 -15.1660 -9.0907 -9.0907 -8.8021 -8.8021 -7.9169 -7.9169 -7.7265 -7.7265 -7.1080 -7.1080 -7.0454 -7.0454 -6.5324 -6.5324 -6.4191 -6.4191 -5.1019 -5.1019 -4.7727 -4.7727 -3.2217 -3.2217 -2.7963 -2.7963 -2.6564 -2.6564 -2.3358 -2.3358 -1.5711 -1.5711 -1.1846 -1.1846 -0.4936 -0.4936 -0.0695 -0.0695 0.3602 0.3602 0.4729 0.4729 0.8808 0.8808 1.1012 1.1012 1.2139 1.2139 1.3656 1.3656 1.4400 1.4400 1.7399 1.7399 6.8258 6.8258 7.0113 7.0113 7.6834 7.6834 8.0564 8.0564 8.6700 8.6700 8.8463 8.8463 9.5245 9.5245 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 = 0.2000-0.0007-0.3412 ( 6854 PWs) bands (ev): -19.2302 -19.2302 -18.9904 -18.9904 -18.3843 -18.3843 -18.3546 -18.3546 -17.0035 -17.0035 -16.7133 -16.7133 -15.2154 -15.2154 -15.1711 -15.1711 -9.0430 -9.0430 -8.7932 -8.7932 -7.9455 -7.9455 -7.7402 -7.7402 -7.1210 -7.1210 -7.0302 -7.0302 -6.5618 -6.5618 -6.3936 -6.3936 -5.0693 -5.0693 -4.8401 -4.8401 -3.1106 -3.1106 -2.8001 -2.8001 -2.6585 -2.6585 -2.5229 -2.5229 -1.5562 -1.5562 -1.0913 -1.0913 -0.5110 -0.5110 -0.0764 -0.0764 0.2280 0.2280 0.6610 0.6610 0.8998 0.8998 1.0505 1.0505 1.2366 1.2366 1.3303 1.3303 1.4418 1.4418 1.7466 1.7466 6.9797 6.9797 7.1253 7.1253 7.5484 7.5484 7.8730 7.8730 8.6031 8.6031 8.9040 8.9040 9.9485 9.9485 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 = 0.2000-0.0007-0.1363 ( 6849 PWs) bands (ev): -19.2573 -19.2573 -18.9675 -18.9675 -18.3837 -18.3837 -18.3453 -18.3453 -16.9751 -16.9751 -16.7419 -16.7419 -15.2087 -15.2087 -15.1862 -15.1862 -9.0649 -9.0649 -8.7858 -8.7858 -7.9160 -7.9160 -7.7545 -7.7545 -7.1131 -7.1131 -7.0475 -7.0475 -6.5865 -6.5865 -6.3801 -6.3801 -5.0981 -5.0981 -4.7909 -4.7909 -3.1527 -3.1527 -2.7355 -2.7355 -2.5978 -2.5978 -2.4906 -2.4906 -1.4977 -1.4977 -1.2075 -1.2075 -0.5415 -0.5415 -0.1015 -0.1015 0.2273 0.2273 0.7292 0.7292 0.9186 0.9186 1.0211 1.0211 1.2476 1.2476 1.2929 1.2929 1.3653 1.3653 1.7859 1.7859 6.9248 6.9248 6.9876 6.9876 7.5220 7.5220 7.9529 7.9529 8.7329 8.7329 8.8873 8.8873 9.5771 9.5771 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 0.2118 0.1480 ( 6838 PWs) bands (ev): -19.2348 -19.2348 -18.9656 -18.9656 -18.4176 -18.4176 -18.3461 -18.3461 -16.9600 -16.9600 -16.7526 -16.7526 -15.2126 -15.2126 -15.1796 -15.1796 -9.1856 -9.1856 -8.6953 -8.6953 -7.9116 -7.9116 -7.7538 -7.7538 -7.0677 -7.0677 -7.0392 -7.0392 -6.5780 -6.5780 -6.4013 -6.4013 -5.0610 -5.0610 -4.7550 -4.7550 -3.0989 -3.0989 -2.7719 -2.7719 -2.5884 -2.5884 -2.3603 -2.3603 -1.5657 -1.5657 -1.3673 -1.3673 -0.5340 -0.5340 -0.1186 -0.1186 0.2971 0.2971 0.3965 0.3965 0.9691 0.9691 1.0354 1.0354 1.2011 1.2011 1.3424 1.3424 1.4184 1.4184 1.8196 1.8196 6.6536 6.6536 7.1973 7.1973 7.5960 7.5960 8.2043 8.2043 8.6199 8.6199 8.8582 8.8582 9.6846 9.6846 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 0.2118 0.3529 ( 6855 PWs) bands (ev): -19.2161 -19.2161 -18.9822 -18.9822 -18.4133 -18.4133 -18.3523 -18.3523 -16.9987 -16.9987 -16.7204 -16.7204 -15.2156 -15.2156 -15.1690 -15.1690 -9.1479 -9.1479 -8.7220 -8.7220 -7.9330 -7.9330 -7.7431 -7.7431 -7.0702 -7.0702 -7.0293 -7.0293 -6.5743 -6.5743 -6.3895 -6.3895 -5.0364 -5.0364 -4.7988 -4.7988 -2.9976 -2.9976 -2.8264 -2.8264 -2.6139 -2.6139 -2.5300 -2.5300 -1.6275 -1.6275 -1.1943 -1.1943 -0.5242 -0.5242 -0.0926 -0.0926 0.0759 0.0759 0.5969 0.5969 0.9284 0.9284 1.0433 1.0433 1.2626 1.2626 1.3693 1.3693 1.4446 1.4446 1.7576 1.7576 6.8853 6.8853 7.2452 7.2452 7.5128 7.5128 7.9823 7.9823 8.6877 8.6877 8.9796 8.9796 9.6772 9.6772 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 0.2118-0.2618 ( 6854 PWs) bands (ev): -19.2262 -19.2262 -18.9750 -18.9750 -18.4074 -18.4074 -18.3490 -18.3490 -16.9824 -16.9824 -16.7451 -16.7451 -15.2155 -15.2155 -15.1739 -15.1739 -9.0208 -9.0208 -8.8167 -8.8167 -7.9495 -7.9495 -7.7386 -7.7386 -7.0672 -7.0672 -7.0369 -7.0369 -6.5975 -6.5975 -6.3708 -6.3708 -5.0318 -5.0318 -4.8020 -4.8020 -2.9900 -2.9900 -2.8207 -2.8207 -2.6640 -2.6640 -2.5778 -2.5778 -1.5931 -1.5931 -1.1536 -1.1536 -0.5570 -0.5570 -0.1201 -0.1201 0.0645 0.0645 0.6732 0.6732 0.9479 0.9479 1.0214 1.0214 1.3123 1.3123 1.3548 1.3548 1.4580 1.4580 1.7266 1.7266 7.0199 7.0199 7.2804 7.2804 7.5764 7.5764 7.8132 7.8132 8.4382 8.4382 8.9122 8.9122 10.2932 10.2933 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 0.2118-0.0569 ( 6852 PWs) bands (ev): -19.2438 -19.2438 -18.9595 -18.9595 -18.4119 -18.4119 -18.3427 -18.3427 -16.9347 -16.9347 -16.7863 -16.7863 -15.2118 -15.2118 -15.1852 -15.1852 -9.0847 -9.0847 -8.7637 -8.7637 -7.9297 -7.9297 -7.7481 -7.7481 -7.0625 -7.0625 -7.0489 -7.0489 -6.6010 -6.6010 -6.3816 -6.3816 -5.0591 -5.0591 -4.7571 -4.7571 -3.1046 -3.1046 -2.7478 -2.7478 -2.6027 -2.6027 -2.4674 -2.4674 -1.5238 -1.5238 -1.3122 -1.3122 -0.5614 -0.5614 -0.1469 -0.1469 0.1961 0.1961 0.5521 0.5521 0.9553 0.9553 1.0416 1.0416 1.2922 1.2922 1.3257 1.3257 1.3955 1.3955 1.7929 1.7929 6.7563 6.7563 7.2549 7.2549 7.6470 7.6470 7.9904 7.9904 8.4018 8.4018 8.8567 8.8567 10.1161 10.1161 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 = 0.2000-0.4258-0.0903 ( 6867 PWs) bands (ev): -19.2119 -19.2119 -18.9667 -18.9667 -18.4373 -18.4373 -18.3465 -18.3465 -16.9920 -16.9920 -16.7412 -16.7412 -15.1978 -15.1978 -15.1759 -15.1759 -9.2417 -9.2417 -8.6525 -8.6525 -7.9415 -7.9415 -7.7580 -7.7580 -7.0598 -7.0598 -7.0169 -7.0169 -6.5753 -6.5753 -6.3780 -6.3780 -5.0270 -5.0270 -4.7142 -4.7142 -2.8672 -2.8672 -2.7588 -2.7588 -2.5965 -2.5965 -2.5047 -2.5047 -1.6068 -1.6068 -1.4155 -1.4155 -0.5731 -0.5731 -0.2187 -0.2187 0.1237 0.1237 0.5745 0.5745 0.8563 0.8563 1.0753 1.0753 1.2355 1.2355 1.3075 1.3075 1.3488 1.3488 1.8517 1.8517 6.9837 6.9837 7.1675 7.1675 7.3827 7.3827 8.1690 8.1690 8.5545 8.5545 9.2157 9.2157 9.9619 9.9619 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 = 0.2000-0.4258 0.1146 ( 6850 PWs) bands (ev): -19.2122 -19.2122 -18.9668 -18.9668 -18.4313 -18.4313 -18.3460 -18.3460 -16.9806 -16.9806 -16.7724 -16.7724 -15.1909 -15.1909 -15.1700 -15.1700 -9.1562 -9.1562 -8.7465 -8.7465 -7.9593 -7.9593 -7.7351 -7.7351 -7.0592 -7.0592 -7.0102 -7.0102 -6.5646 -6.5646 -6.3693 -6.3693 -5.0132 -5.0132 -4.7116 -4.7116 -2.9564 -2.9564 -2.7638 -2.7638 -2.6239 -2.6239 -2.5281 -2.5281 -1.6579 -1.6579 -1.3223 -1.3223 -0.5766 -0.5766 -0.1971 -0.1971 0.0524 0.0524 0.6669 0.6669 0.8865 0.8865 1.0839 1.0839 1.2581 1.2581 1.3488 1.3488 1.4078 1.4078 1.7376 1.7376 7.1056 7.1056 7.1956 7.1956 7.3670 7.3670 8.1641 8.1641 8.5230 8.5230 9.1451 9.1451 9.9910 9.9910 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 = 0.2000-0.4258-0.5000 ( 6866 PWs) bands (ev): -19.2127 -19.2127 -18.9663 -18.9663 -18.4319 -18.4319 -18.3454 -18.3454 -16.9415 -16.9415 -16.8131 -16.8131 -15.1931 -15.1931 -15.1715 -15.1715 -9.0287 -9.0287 -8.8501 -8.8501 -7.9768 -7.9768 -7.7259 -7.7259 -7.0552 -7.0552 -7.0074 -7.0074 -6.5693 -6.5693 -6.3777 -6.3777 -5.0048 -5.0048 -4.7236 -4.7236 -3.0240 -3.0240 -2.7580 -2.7580 -2.6417 -2.6417 -2.5073 -2.5073 -1.6219 -1.6219 -1.3396 -1.3396 -0.6028 -0.6028 -0.1801 -0.1801 0.1574 0.1574 0.5697 0.5697 0.9012 0.9012 1.0999 1.0999 1.2745 1.2745 1.3293 1.3293 1.4647 1.4647 1.7136 1.7136 7.1191 7.1191 7.2282 7.2282 7.3573 7.3573 8.1000 8.1000 8.6093 8.6093 9.0488 9.0488 10.1380 10.1380 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 = 0.2000-0.4258-0.2951 ( 6858 PWs) bands (ev): -19.2125 -19.2125 -18.9661 -18.9661 -18.4378 -18.4378 -18.3461 -18.3461 -16.9625 -16.9625 -16.7723 -16.7723 -15.2001 -15.2001 -15.1773 -15.1773 -9.1663 -9.1663 -8.7037 -8.7037 -7.9602 -7.9602 -7.7477 -7.7477 -7.0556 -7.0556 -7.0145 -7.0145 -6.5763 -6.5763 -6.3899 -6.3899 -5.0226 -5.0226 -4.7227 -4.7227 -2.9477 -2.9477 -2.7482 -2.7482 -2.6064 -2.6064 -2.4852 -2.4852 -1.5421 -1.5421 -1.4601 -1.4601 -0.5980 -0.5980 -0.2004 -0.2004 0.2898 0.2898 0.4260 0.4260 0.8525 0.8525 1.1166 1.1166 1.2529 1.2529 1.3010 1.3010 1.3498 1.3498 1.8507 1.8507 6.9938 6.9938 7.2043 7.2043 7.3782 7.3782 8.1044 8.1044 8.6296 8.6296 9.0981 9.0981 10.2519 10.2520 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 = 0.2000-0.2133-0.0108 ( 6846 PWs) bands (ev): -19.2441 -19.2441 -18.9597 -18.9597 -18.4064 -18.4064 -18.3421 -18.3421 -16.9734 -16.9734 -16.7691 -16.7691 -15.1845 -15.1845 -15.1820 -15.1820 -9.1802 -9.1802 -8.7435 -8.7435 -7.9116 -7.9116 -7.7479 -7.7479 -7.1069 -7.1069 -7.0264 -7.0264 -6.5569 -6.5569 -6.3773 -6.3773 -5.0849 -5.0849 -4.6993 -4.6993 -3.0951 -3.0951 -2.7389 -2.7389 -2.5679 -2.5679 -2.3985 -2.3985 -1.4954 -1.4954 -1.4130 -1.4130 -0.5583 -0.5583 -0.1780 -0.1780 0.2084 0.2084 0.7120 0.7120 0.7974 0.7974 1.0732 1.0732 1.2135 1.2135 1.3099 1.3099 1.3345 1.3345 1.7932 1.7932 6.8155 6.8155 7.2550 7.2550 7.5348 7.5348 7.8641 7.8641 8.7668 8.7668 9.0091 9.0091 9.5593 9.5593 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 = 0.2000-0.2133 0.1941 ( 6867 PWs) bands (ev): -19.2357 -19.2357 -18.9652 -18.9652 -18.4069 -18.4069 -18.3449 -18.3449 -16.9430 -16.9430 -16.8118 -16.8118 -15.1859 -15.1859 -15.1673 -15.1673 -9.0928 -9.0928 -8.8345 -8.8345 -7.9417 -7.9417 -7.7188 -7.7188 -7.0896 -7.0896 -7.0329 -7.0329 -6.5246 -6.5246 -6.3960 -6.3960 -5.0746 -5.0746 -4.6917 -4.6917 -3.1776 -3.1776 -2.7980 -2.7980 -2.6358 -2.6358 -2.3116 -2.3116 -1.6044 -1.6044 -1.2859 -1.2859 -0.5581 -0.5581 -0.1590 -0.1590 0.2697 0.2697 0.6065 0.6065 0.8318 0.8318 1.1408 1.1408 1.1888 1.1888 1.3233 1.3233 1.4468 1.4468 1.7091 1.7091 6.8407 6.8407 7.1991 7.1991 7.6204 7.6204 8.0376 8.0376 8.6643 8.6643 8.8092 8.8092 9.8566 9.8566 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 = 0.2000-0.2133-0.4206 ( 6850 PWs) bands (ev): -19.2175 -19.2175 -18.9812 -18.9812 -18.4080 -18.4080 -18.3516 -18.3516 -16.9775 -16.9775 -16.7660 -16.7660 -15.1936 -15.1936 -15.1682 -15.1682 -9.0581 -9.0581 -8.8203 -8.8203 -7.9716 -7.9716 -7.7272 -7.7272 -7.0950 -7.0950 -7.0163 -7.0163 -6.5268 -6.5268 -6.4057 -6.4057 -5.0502 -5.0502 -4.7551 -4.7551 -3.0633 -3.0633 -2.8242 -2.8242 -2.7177 -2.7177 -2.3900 -2.3900 -1.5867 -1.5867 -1.2230 -1.2230 -0.5561 -0.5561 -0.1388 -0.1388 0.3309 0.3309 0.5134 0.5134 0.8636 0.8636 1.1462 1.1462 1.1687 1.1687 1.3095 1.3095 1.4342 1.4342 1.7525 1.7525 6.8722 6.8722 7.2566 7.2566 7.5981 7.5981 7.9787 7.9787 8.7165 8.7165 8.8900 8.8900 10.1910 10.1910 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 = 0.2000-0.2133-0.2157 ( 6848 PWs) bands (ev): -19.2268 -19.2268 -18.9748 -18.9748 -18.4078 -18.4078 -18.3485 -18.3485 -16.9970 -16.9970 -16.7342 -16.7342 -15.1961 -15.1961 -15.1791 -15.1791 -9.1532 -9.1532 -8.7200 -8.7200 -7.9451 -7.9451 -7.7544 -7.7544 -7.1095 -7.1095 -7.0129 -7.0129 -6.5592 -6.5592 -6.3870 -6.3870 -5.0628 -5.0628 -4.7576 -4.7576 -2.9507 -2.9507 -2.7527 -2.7527 -2.7057 -2.7057 -2.4699 -2.4699 -1.5224 -1.5224 -1.2982 -1.2982 -0.5542 -0.5542 -0.1605 -0.1605 0.2375 0.2375 0.6421 0.6421 0.8206 0.8206 1.0992 1.0992 1.2194 1.2194 1.2882 1.2882 1.2988 1.2988 1.8352 1.8352 6.8285 6.8285 7.3458 7.3458 7.4841 7.4841 7.8790 7.8790 8.7930 8.7930 9.0341 9.0341 9.6903 9.6903 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 = 0.4000-0.0015 0.1372 ( 6869 PWs) bands (ev): -19.1890 -19.1890 -19.0016 -19.0016 -18.3936 -18.3936 -18.3528 -18.3528 -16.9308 -16.9308 -16.8020 -16.8020 -15.2136 -15.2136 -15.1913 -15.1913 -9.1810 -9.1810 -8.9529 -8.9529 -7.7972 -7.7972 -7.7408 -7.7408 -7.1329 -7.1329 -7.1090 -7.1090 -6.5496 -6.5496 -6.3780 -6.3780 -5.0360 -5.0360 -4.6728 -4.6728 -3.2666 -3.2666 -2.4658 -2.4658 -2.4303 -2.4303 -2.2263 -2.2263 -1.3766 -1.3766 -1.2947 -1.2947 -0.7245 -0.7245 -0.0910 -0.0910 0.3230 0.3230 0.4008 0.4008 0.9320 0.9320 1.0787 1.0787 1.1839 1.1839 1.3158 1.3158 1.4570 1.4570 1.7886 1.7886 6.6655 6.6655 6.8098 6.8098 7.4601 7.4601 7.6521 7.6521 8.3368 8.3368 8.9103 8.9103 9.6537 9.6537 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 = 0.4000-0.0015 0.3421 ( 6848 PWs) bands (ev): -19.1703 -19.1703 -19.0195 -19.0195 -18.3891 -18.3891 -18.3587 -18.3587 -16.9758 -16.9758 -16.7536 -16.7536 -15.2194 -15.2194 -15.1912 -15.1912 -9.1621 -9.1621 -8.9206 -8.9206 -7.8662 -7.8662 -7.7135 -7.7135 -7.1555 -7.1555 -7.0825 -7.0825 -6.5592 -6.5592 -6.3680 -6.3680 -5.0236 -5.0236 -4.7177 -4.7177 -3.1972 -3.1972 -2.5625 -2.5625 -2.4394 -2.4394 -2.2629 -2.2629 -1.4030 -1.4030 -1.1956 -1.1956 -0.7311 -0.7311 -0.0897 -0.0897 0.2330 0.2330 0.5197 0.5197 0.9239 0.9239 1.0282 1.0282 1.2045 1.2045 1.3410 1.3410 1.4870 1.4870 1.7683 1.7683 6.8129 6.8129 6.9036 6.9036 7.3514 7.3514 7.5856 7.5856 8.2631 8.2631 8.8014 8.8014 10.2360 10.2361 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 = 0.4000-0.0015-0.2726 ( 6833 PWs) bands (ev): -19.1650 -19.1650 -19.0287 -19.0287 -18.3769 -18.3769 -18.3635 -18.3635 -17.0062 -17.0062 -16.7175 -16.7175 -15.2251 -15.2251 -15.2026 -15.2026 -9.1252 -9.1252 -8.8801 -8.8801 -7.9158 -7.9158 -7.7229 -7.7229 -7.1691 -7.1691 -7.0696 -7.0696 -6.5856 -6.5856 -6.3503 -6.3503 -5.0029 -5.0029 -4.7757 -4.7757 -3.0393 -3.0393 -2.7255 -2.7255 -2.4098 -2.4098 -2.3235 -2.3235 -1.3868 -1.3868 -1.0997 -1.0997 -0.7891 -0.7891 -0.0834 -0.0834 0.1504 0.1504 0.6626 0.6626 0.8647 0.8647 0.9952 0.9952 1.2401 1.2401 1.3556 1.3556 1.4480 1.4480 1.7906 1.7906 7.0017 7.0017 7.0294 7.0294 7.2474 7.2474 7.4554 7.4554 8.2466 8.2466 8.7049 8.7049 10.2224 10.2224 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 = 0.4000-0.0015-0.0677 ( 6843 PWs) bands (ev): -19.1852 -19.1852 -19.0093 -19.0093 -18.3847 -18.3847 -18.3543 -18.3543 -16.9759 -16.9759 -16.7511 -16.7511 -15.2186 -15.2186 -15.2035 -15.2035 -9.1458 -9.1458 -8.9136 -8.9136 -7.8623 -7.8623 -7.7315 -7.7315 -7.1588 -7.1588 -7.0838 -7.0838 -6.5767 -6.5767 -6.3595 -6.3595 -5.0202 -5.0202 -4.7277 -4.7277 -3.1565 -3.1565 -2.5672 -2.5672 -2.3935 -2.3935 -2.3201 -2.3201 -1.3690 -1.3690 -1.1793 -1.1793 -0.7789 -0.7789 -0.0971 -0.0971 0.2036 0.2036 0.5897 0.5897 0.8857 0.8857 1.0391 1.0391 1.2062 1.2062 1.3087 1.3087 1.4533 1.4533 1.8038 1.8038 6.8293 6.8293 6.9468 6.9468 7.3665 7.3665 7.4863 7.4863 8.2965 8.2965 8.8694 8.8694 9.6969 9.6969 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 0.2111 0.2166 ( 6858 PWs) bands (ev): -19.1695 -19.1695 -19.0069 -19.0069 -18.3979 -18.3979 -18.3599 -18.3599 -16.9731 -16.9731 -16.7597 -16.7597 -15.2294 -15.2294 -15.1936 -15.1936 -9.2671 -9.2671 -8.8296 -8.8296 -7.8359 -7.8359 -7.7394 -7.7394 -7.0956 -7.0956 -7.0693 -7.0693 -6.5607 -6.5607 -6.3625 -6.3625 -5.0002 -5.0002 -4.7168 -4.7168 -3.1276 -3.1276 -2.4789 -2.4789 -2.4110 -2.4110 -2.3207 -2.3207 -1.5112 -1.5112 -1.3252 -1.3252 -0.7444 -0.7444 -0.1018 -0.1018 0.1642 0.1642 0.4640 0.4640 0.9857 0.9857 0.9973 0.9973 1.2163 1.2163 1.3982 1.3982 1.4510 1.4510 1.8006 1.8006 6.6468 6.6468 6.9805 6.9805 7.4089 7.4089 7.6395 7.6395 8.2285 8.2285 8.9537 8.9537 9.9398 9.9398 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 0.2111 0.4215 ( 6852 PWs) bands (ev): -19.1567 -19.1567 -19.0212 -19.0212 -18.3883 -18.3883 -18.3644 -18.3644 -17.0107 -17.0107 -16.7234 -16.7234 -15.2329 -15.2329 -15.1963 -15.1963 -9.2317 -9.2317 -8.8163 -8.8163 -7.8812 -7.8812 -7.7268 -7.7268 -7.1159 -7.1159 -7.0511 -7.0511 -6.5746 -6.5746 -6.3471 -6.3471 -4.9880 -4.9880 -4.7616 -4.7616 -2.9795 -2.9795 -2.6489 -2.6489 -2.4307 -2.4307 -2.3679 -2.3679 -1.4872 -1.4872 -1.2270 -1.2270 -0.7716 -0.7716 -0.1246 -0.1246 0.0574 0.0574 0.6319 0.6319 0.9207 0.9207 0.9594 0.9594 1.2866 1.2866 1.3983 1.3983 1.4674 1.4674 1.7912 1.7912 6.8578 6.8578 7.1079 7.1079 7.3263 7.3263 7.4563 7.4563 8.3241 8.3241 8.6728 8.6728 10.3861 10.3862 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 0.2111-0.1932 ( 6843 PWs) bands (ev): -19.1655 -19.1655 -19.0149 -19.0149 -18.3909 -18.3909 -18.3579 -18.3579 -16.9830 -16.9830 -16.7494 -16.7494 -15.2348 -15.2348 -15.2057 -15.2057 -9.1022 -9.1022 -8.9056 -8.9056 -7.9199 -7.9199 -7.7052 -7.7052 -7.1187 -7.1187 -7.0473 -7.0473 -6.5925 -6.5925 -6.3477 -6.3477 -4.9655 -4.9655 -4.7874 -4.7874 -2.9753 -2.9753 -2.7669 -2.7669 -2.4009 -2.4009 -2.3291 -2.3291 -1.4649 -1.4649 -1.1833 -1.1833 -0.7963 -0.7963 -0.1161 -0.1161 0.0946 0.0946 0.5646 0.5646 0.8935 0.8935 0.9657 0.9657 1.3329 1.3329 1.4127 1.4127 1.4886 1.4886 1.7740 1.7740 6.8679 6.8679 7.1797 7.1797 7.3608 7.3608 7.4480 7.4480 8.2419 8.2419 8.5500 8.5500 10.4098 10.4098 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 0.2111 0.0117 ( 6848 PWs) bands (ev): -19.1771 -19.1771 -19.0018 -19.0018 -18.3989 -18.3989 -18.3549 -18.3549 -16.9326 -16.9326 -16.7985 -16.7985 -15.2316 -15.2316 -15.2028 -15.2028 -9.1566 -9.1566 -8.8995 -8.8995 -7.8842 -7.8842 -7.7083 -7.7083 -7.1007 -7.1007 -7.0632 -7.0632 -6.5770 -6.5770 -6.3644 -6.3644 -4.9810 -4.9810 -4.7410 -4.7410 -3.1434 -3.1434 -2.5696 -2.5696 -2.3820 -2.3820 -2.3084 -2.3084 -1.4506 -1.4506 -1.2973 -1.2973 -0.7655 -0.7655 -0.1057 -0.1057 0.2539 0.2539 0.3733 0.3733 0.9318 0.9318 1.0131 1.0131 1.2785 1.2785 1.3556 1.3556 1.4907 1.4907 1.8004 1.8004 6.6615 6.6615 7.0598 7.0598 7.4334 7.4334 7.6233 7.6233 8.1329 8.1329 8.8136 8.8136 10.1193 10.1193 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 = 0.4000-0.4266-0.0217 ( 6823 PWs) bands (ev): -19.1568 -19.1568 -19.0078 -19.0078 -18.3973 -18.3973 -18.3615 -18.3615 -17.0140 -17.0140 -16.7379 -16.7379 -15.2290 -15.2290 -15.1960 -15.1960 -9.3255 -9.3255 -8.7486 -8.7486 -7.8843 -7.8843 -7.7360 -7.7360 -7.0795 -7.0795 -7.0253 -7.0253 -6.5489 -6.5489 -6.3408 -6.3408 -4.9781 -4.9781 -4.7264 -4.7264 -2.8914 -2.8914 -2.6014 -2.6014 -2.4327 -2.4327 -2.3611 -2.3611 -1.5464 -1.5464 -1.3802 -1.3802 -0.8079 -0.8079 -0.1631 -0.1631 -0.0003 -0.0003 0.6086 0.6086 0.9120 0.9120 1.0060 1.0060 1.2587 1.2587 1.3977 1.3977 1.4454 1.4454 1.8219 1.8219 6.8569 6.8569 6.9892 6.9892 7.2945 7.2945 7.7005 7.7005 8.0905 8.0905 9.0145 9.0145 10.2374 10.2374 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 = 0.4000-0.4266 0.1832 ( 6829 PWs) bands (ev): -19.1577 -19.1577 -19.0069 -19.0069 -18.3982 -18.3982 -18.3594 -18.3594 -16.9890 -16.9890 -16.7686 -16.7686 -15.2284 -15.2284 -15.1967 -15.1967 -9.2360 -9.2360 -8.8269 -8.8269 -7.9137 -7.9137 -7.7034 -7.7034 -7.0788 -7.0788 -7.0201 -7.0201 -6.5529 -6.5529 -6.3442 -6.3442 -4.9619 -4.9619 -4.7416 -4.7416 -2.9754 -2.9754 -2.6290 -2.6290 -2.4181 -2.4181 -2.3387 -2.3387 -1.5538 -1.5538 -1.3379 -1.3379 -0.8194 -0.8194 -0.1558 -0.1558 0.0507 0.0507 0.5352 0.5352 0.9014 0.9014 1.0354 1.0354 1.3382 1.3382 1.4049 1.4049 1.4677 1.4677 1.7693 1.7693 6.8892 6.8892 7.0802 7.0802 7.2748 7.2748 7.6000 7.6000 8.1444 8.1444 8.9444 8.9444 10.3348 10.3348 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 = 0.4000-0.4266-0.4314 ( 6850 PWs) bands (ev): -19.1585 -19.1585 -19.0061 -19.0061 -18.4004 -18.4004 -18.3601 -18.3601 -16.9394 -16.9394 -16.8116 -16.8116 -15.2338 -15.2338 -15.2022 -15.2022 -9.0901 -9.0901 -8.9429 -8.9429 -7.9382 -7.9382 -7.6841 -7.6841 -7.0799 -7.0799 -7.0135 -7.0135 -6.5674 -6.5674 -6.3567 -6.3567 -4.9450 -4.9450 -4.7660 -4.7660 -3.0413 -3.0413 -2.6410 -2.6410 -2.4089 -2.4089 -2.2885 -2.2885 -1.5237 -1.5237 -1.3593 -1.3593 -0.8209 -0.8209 -0.1515 -0.1515 0.2319 0.2319 0.3550 0.3550 0.8641 0.8641 1.0198 1.0198 1.3658 1.3658 1.4265 1.4265 1.5228 1.5228 1.7517 1.7517 6.9488 6.9488 7.1066 7.1066 7.3170 7.3170 7.4393 7.4393 8.1101 8.1101 8.9903 8.9903 10.4304 10.4304 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 = 0.4000-0.4266-0.2266 ( 6851 PWs) bands (ev): -19.1575 -19.1575 -19.0070 -19.0070 -18.4000 -18.4000 -18.3619 -18.3619 -16.9769 -16.9769 -16.7684 -16.7684 -15.2341 -15.2341 -15.2018 -15.2018 -9.2422 -9.2422 -8.8013 -8.8013 -7.9116 -7.9116 -7.7135 -7.7135 -7.0807 -7.0807 -7.0188 -7.0188 -6.5667 -6.5667 -6.3512 -6.3512 -4.9651 -4.9651 -4.7463 -4.7463 -2.9806 -2.9806 -2.5978 -2.5978 -2.4133 -2.4133 -2.3140 -2.3140 -1.5109 -1.5109 -1.4057 -1.4057 -0.8094 -0.8094 -0.1585 -0.1585 0.1402 0.1402 0.4589 0.4589 0.8591 0.8591 1.0277 1.0277 1.3274 1.3274 1.3655 1.3655 1.4517 1.4517 1.8524 1.8524 6.8640 6.8640 7.1033 7.1033 7.2700 7.2700 7.5512 7.5512 8.0812 8.0812 9.0630 9.0630 10.3904 10.3905 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 = 0.4000-0.2140 0.0578 ( 6858 PWs) bands (ev): -19.1773 -19.1773 -19.0018 -19.0018 -18.3916 -18.3916 -18.3558 -18.3558 -16.9819 -16.9819 -16.7699 -16.7699 -15.2122 -15.2122 -15.1947 -15.1947 -9.2642 -9.2642 -8.8548 -8.8548 -7.8432 -7.8432 -7.7314 -7.7314 -7.1240 -7.1240 -7.0575 -7.0575 -6.5393 -6.5393 -6.3564 -6.3564 -5.0178 -5.0178 -4.6804 -4.6804 -3.1266 -3.1266 -2.4795 -2.4795 -2.4088 -2.4088 -2.3088 -2.3088 -1.4435 -1.4435 -1.3430 -1.3430 -0.7965 -0.7965 -0.1585 -0.1585 0.1707 0.1707 0.5604 0.5604 0.8827 0.8827 1.0802 1.0802 1.2178 1.2178 1.3272 1.3272 1.4392 1.4392 1.7965 1.7965 6.7262 6.7262 7.0542 7.0542 7.3045 7.3045 7.6306 7.6306 8.2972 8.2972 8.7785 8.7785 9.9607 9.9607 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 = 0.4000-0.2140 0.2626 ( 6850 PWs) bands (ev): -19.1711 -19.1711 -19.0055 -19.0055 -18.3936 -18.3936 -18.3592 -18.3592 -16.9382 -16.9382 -16.8143 -16.8143 -15.2148 -15.2148 -15.1919 -15.1919 -9.1602 -9.1602 -8.9394 -8.9394 -7.8965 -7.8965 -7.6894 -7.6894 -7.1129 -7.1129 -7.0578 -7.0578 -6.5379 -6.5379 -6.3657 -6.3657 -4.9977 -4.9977 -4.6969 -4.6969 -3.1849 -3.1849 -2.5848 -2.5848 -2.4238 -2.4238 -2.2035 -2.2035 -1.4822 -1.4822 -1.2875 -1.2875 -0.7859 -0.7859 -0.1255 -0.1255 0.3106 0.3106 0.3652 0.3652 0.8930 0.8930 1.1178 1.1178 1.2095 1.2095 1.3556 1.3556 1.5027 1.5027 1.7448 1.7448 6.7080 6.7080 7.0707 7.0707 7.2881 7.2881 7.7304 7.7304 8.1579 8.1579 8.8549 8.8549 10.2588 10.2588 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 = 0.4000-0.2140-0.3520 ( 6827 PWs) bands (ev): -19.1584 -19.1584 -19.0198 -19.0198 -18.3863 -18.3863 -18.3653 -18.3653 -16.9800 -16.9800 -16.7623 -16.7623 -15.2245 -15.2245 -15.1989 -15.1989 -9.1251 -9.1251 -8.9053 -8.9053 -7.9346 -7.9346 -7.6996 -7.6996 -7.1312 -7.1312 -7.0381 -7.0381 -6.5630 -6.5630 -6.3567 -6.3567 -4.9827 -4.9827 -4.7512 -4.7512 -3.0279 -3.0279 -2.7495 -2.7495 -2.4084 -2.4084 -2.2482 -2.2482 -1.4490 -1.4490 -1.2333 -1.2333 -0.7973 -0.7973 -0.1160 -0.1160 0.1812 0.1812 0.5127 0.5127 0.8352 0.8352 1.0721 1.0721 1.2520 1.2520 1.3488 1.3488 1.4931 1.4931 1.7899 1.7899 6.8447 6.8447 7.1843 7.1843 7.2344 7.2344 7.5642 7.5642 8.1570 8.1570 8.8123 8.8123 10.3415 10.3415 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 = 0.4000-0.2140-0.1471 ( 6837 PWs) bands (ev): -19.1654 -19.1654 -19.0153 -19.0153 -18.3849 -18.3849 -18.3612 -18.3612 -17.0096 -17.0096 -16.7320 -16.7320 -15.2222 -15.2222 -15.2015 -15.2015 -9.2354 -9.2354 -8.8130 -8.8130 -7.8885 -7.8885 -7.7354 -7.7354 -7.1396 -7.1396 -7.0403 -7.0403 -6.5675 -6.5675 -6.3452 -6.3452 -5.0037 -5.0037 -4.7331 -4.7331 -2.9490 -2.9490 -2.6971 -2.6971 -2.4038 -2.4038 -2.3153 -2.3153 -1.4071 -1.4071 -1.2838 -1.2838 -0.8075 -0.8075 -0.1476 -0.1476 0.1137 0.1137 0.6380 0.6380 0.8227 0.8227 1.0394 1.0394 1.2510 1.2510 1.3371 1.3371 1.4000 1.4000 1.8528 1.8528 6.8606 6.8606 7.1789 7.1789 7.2855 7.2855 7.4249 7.4249 8.2625 8.2625 8.8180 8.8180 9.9434 9.9434 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 3.0110 ev ! total energy = -288.37144643 Ry Harris-Foulkes estimate = -288.37144643 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.52368774 Ry hartree contribution = 103.58883038 Ry xc contribution = -77.55937940 Ry ewald contribution = -166.87720967 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file H5SeNO3.save init_run : 3.42s CPU 3.59s WALL ( 1 calls) electrons : 137.98s CPU 139.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.10s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 120.47s CPU 122.12s WALL ( 14 calls) sum_band : 16.84s CPU 17.06s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.12s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 0.39s CPU 0.40s WALL ( 15 calls) mix_rho : 0.08s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.40s WALL ( 1218 calls) cegterg : 118.08s CPU 119.46s WALL ( 588 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.61s WALL ( 588 calls) addusdens : 0.39s CPU 0.39s WALL ( 14 calls) Called by *egterg: h_psi : 76.48s CPU 77.37s WALL ( 2276 calls) s_psi : 4.01s CPU 4.02s WALL ( 2276 calls) g_psi : 0.18s CPU 0.19s WALL ( 1646 calls) cdiaghg : 24.42s CPU 24.84s WALL ( 2234 calls) cegterg:over : 5.33s CPU 5.28s WALL ( 1646 calls) cegterg:upda : 4.32s CPU 4.27s WALL ( 1646 calls) cegterg:last : 1.48s CPU 1.55s WALL ( 591 calls) cdiaghg:chol : 1.45s CPU 1.48s WALL ( 2234 calls) cdiaghg:inve : 0.95s CPU 1.01s WALL ( 2234 calls) cdiaghg:para : 1.65s CPU 1.82s WALL ( 4468 calls) Called by h_psi: h_psi:vloc : 67.62s CPU 68.51s WALL ( 2276 calls) h_psi:vnl : 8.42s CPU 8.44s WALL ( 2276 calls) add_vuspsi : 3.66s CPU 3.67s WALL ( 2276 calls) General routines calbec : 6.43s CPU 6.44s WALL ( 2864 calls) fft : 0.22s CPU 0.23s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 73.73s CPU 74.67s WALL ( 626436 calls) interpolate : 0.09s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 24.83s CPU 25.22s WALL ( 627001 calls) PWSCF : 2m26.45s CPU 2m30.37s WALL This run was terminated on: 18:39:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=