Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:24:36 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 8 2 1337 464 71 Max 18 9 3 1358 489 92 Sum 1291 645 203 97123 34515 5967 bravais-lattice index = 14 lattice parameter (alat) = 7.7000 a.u. unit-cell volume = 973.0524 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 7.700038 celldm(2)= 1.000000 celldm(3)= 2.555290 celldm(4)= 0.045765 celldm(5)= 0.045765 celldm(6)= 0.549904 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.549904 0.835228 0.000000 ) a(3) = ( 0.116943 0.063020 2.551834 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.658387 -0.029568 ) b(2) = ( 0.000000 1.197278 -0.029568 ) b(3) = ( 0.000000 0.000000 0.391875 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 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= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1306250), wk = 0.0185185 k( 3) = ( 0.0000000 0.1995463 -0.0049280), wk = 0.0185185 k( 4) = ( 0.0000000 0.1995463 0.1256970), wk = 0.0185185 k( 5) = ( 0.0000000 0.1995463 -0.1355530), wk = 0.0185185 k( 6) = ( 0.0000000 0.3990925 -0.0098559), wk = 0.0185185 k( 7) = ( 0.0000000 0.3990925 0.1207691), wk = 0.0185185 k( 8) = ( 0.0000000 0.3990925 -0.1404809), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5986388 0.0147839), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5986388 0.1454089), wk = 0.0185185 k( 11) = ( 0.1666667 -0.1097312 -0.0049280), wk = 0.0185185 k( 12) = ( 0.1666667 -0.1097312 0.1256970), wk = 0.0185185 k( 13) = ( 0.1666667 -0.1097312 -0.1355530), wk = 0.0185185 k( 14) = ( 0.1666667 0.0898151 -0.0098559), wk = 0.0185185 k( 15) = ( 0.1666667 0.0898151 0.1207691), wk = 0.0185185 k( 16) = ( 0.1666667 0.0898151 -0.1404809), wk = 0.0185185 k( 17) = ( 0.1666667 0.2893613 -0.0147839), wk = 0.0185185 k( 18) = ( 0.1666667 0.2893613 0.1158411), wk = 0.0185185 k( 19) = ( 0.1666667 0.2893613 -0.1454089), wk = 0.0185185 k( 20) = ( 0.1666667 -0.7083700 0.0098559), wk = 0.0185185 k( 21) = ( 0.1666667 -0.7083700 0.1404809), wk = 0.0185185 k( 22) = ( 0.1666667 -0.7083700 -0.1207691), wk = 0.0185185 k( 23) = ( 0.1666667 -0.5088237 0.0049280), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5088237 0.1355530), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5088237 -0.1256970), wk = 0.0185185 k( 26) = ( 0.1666667 -0.3092775 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.3092775 0.1306250), wk = 0.0185185 k( 28) = ( 0.1666667 -0.3092775 -0.1306250), wk = 0.0185185 k( 29) = ( 0.3333333 -0.2194624 -0.0098559), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2194624 0.1207691), wk = 0.0185185 k( 31) = ( 0.3333333 -0.2194624 -0.1404809), wk = 0.0185185 k( 32) = ( 0.3333333 -0.0199161 -0.0147839), wk = 0.0185185 k( 33) = ( 0.3333333 -0.0199161 0.1158411), wk = 0.0185185 k( 34) = ( 0.3333333 -0.0199161 -0.1454089), wk = 0.0185185 k( 35) = ( 0.3333333 0.1796301 -0.0197118), wk = 0.0185185 k( 36) = ( 0.3333333 0.1796301 0.1109132), wk = 0.0185185 k( 37) = ( 0.3333333 0.1796301 -0.1503368), wk = 0.0185185 k( 38) = ( 0.3333333 -0.8181012 0.0049280), wk = 0.0185185 k( 39) = ( 0.3333333 -0.8181012 0.1355530), wk = 0.0185185 k( 40) = ( 0.3333333 -0.8181012 -0.1256970), wk = 0.0185185 k( 41) = ( 0.3333333 -0.6185549 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.6185549 0.1306250), wk = 0.0185185 k( 43) = ( 0.3333333 -0.6185549 -0.1306250), wk = 0.0185185 k( 44) = ( 0.3333333 -0.4190087 -0.0049280), wk = 0.0185185 k( 45) = ( 0.3333333 -0.4190087 0.1256970), wk = 0.0185185 k( 46) = ( 0.3333333 -0.4190087 -0.1355530), wk = 0.0185185 k( 47) = ( -0.5000000 0.3291936 0.0147839), wk = 0.0092593 k( 48) = ( -0.5000000 0.3291936 0.1454089), wk = 0.0185185 k( 49) = ( -0.5000000 0.5287399 0.0098559), wk = 0.0185185 k( 50) = ( -0.5000000 0.5287399 0.1404809), wk = 0.0185185 k( 51) = ( -0.5000000 0.5287399 -0.1207691), wk = 0.0185185 k( 52) = ( -0.5000000 0.7282861 0.0049280), wk = 0.0185185 k( 53) = ( -0.5000000 0.7282861 0.1355530), wk = 0.0185185 k( 54) = ( -0.5000000 0.7282861 -0.1256970), wk = 0.0185185 k( 55) = ( -0.5000000 -0.2694452 0.0295677), wk = 0.0092593 k( 56) = ( -0.5000000 -0.2694452 0.1601927), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 97123 G-vectors FFT dimensions: ( 45, 45, 120) Smooth grid: 34515 G-vectors FFT dimensions: ( 32, 32, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 146, 52) NL pseudopotentials 0.18 Mb ( 73, 164) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1342) G-vector shells 0.01 Mb ( 1286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 146, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.26 Mb ( 164, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.99162, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs total energy = -257.51431723 Ry Harris-Foulkes estimate = -259.39623673 Ry estimated scf accuracy < 2.25345980 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 4.9 total cpu time spent up to now is 36.4 secs total energy = -251.91177987 Ry Harris-Foulkes estimate = -263.08630827 Ry estimated scf accuracy < 56.85763696 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 5.1 total cpu time spent up to now is 57.9 secs total energy = -258.85527320 Ry Harris-Foulkes estimate = -259.26493211 Ry estimated scf accuracy < 1.51388246 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 2.1 total cpu time spent up to now is 69.0 secs total energy = -259.02051160 Ry Harris-Foulkes estimate = -259.03351658 Ry estimated scf accuracy < 0.10115360 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 4.1 total cpu time spent up to now is 82.3 secs total energy = -259.01554164 Ry Harris-Foulkes estimate = -259.02790425 Ry estimated scf accuracy < 0.05944453 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.3 total cpu time spent up to now is 92.8 secs total energy = -259.01832378 Ry Harris-Foulkes estimate = -259.01985146 Ry estimated scf accuracy < 0.01008024 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 5.8 total cpu time spent up to now is 108.3 secs total energy = -259.01859787 Ry Harris-Foulkes estimate = -259.01919696 Ry estimated scf accuracy < 0.00288594 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-06, avg # of iterations = 2.8 total cpu time spent up to now is 120.1 secs total energy = -259.01882565 Ry Harris-Foulkes estimate = -259.01888022 Ry estimated scf accuracy < 0.00027387 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-07, avg # of iterations = 4.8 total cpu time spent up to now is 135.9 secs total energy = -259.01888063 Ry Harris-Foulkes estimate = -259.01888394 Ry estimated scf accuracy < 0.00000968 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.3 total cpu time spent up to now is 149.6 secs total energy = -259.01888360 Ry Harris-Foulkes estimate = -259.01888451 Ry estimated scf accuracy < 0.00000280 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 2.1 total cpu time spent up to now is 162.6 secs total energy = -259.01888401 Ry Harris-Foulkes estimate = -259.01888402 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 178.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4301 PWs) bands (ev): -34.2689 -34.2689 -34.2364 -34.2364 -15.3462 -15.3462 -15.2116 -15.2116 -14.0241 -14.0241 -13.8057 -13.8057 -13.7893 -13.7893 -13.7358 -13.7358 -6.7236 -6.7236 -5.3276 -5.3276 -5.1734 -5.1734 1.7419 1.7419 2.9433 2.9433 3.2713 3.2713 3.7668 3.7668 4.4601 4.4601 5.4097 5.4097 5.9413 5.9413 6.3824 6.3824 6.5938 6.5938 6.9397 6.9397 8.1086 8.1086 8.4520 8.4520 9.2855 9.2855 10.2844 10.2844 10.9771 10.9772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1306 ( 4311 PWs) bands (ev): -34.2689 -34.2689 -34.2364 -34.2364 -15.3462 -15.3462 -15.2116 -15.2116 -14.0241 -14.0241 -13.8058 -13.8058 -13.7893 -13.7893 -13.7358 -13.7358 -6.7197 -6.7197 -5.3774 -5.3774 -5.1259 -5.1259 1.6787 1.6787 3.0709 3.0709 3.2770 3.2770 3.7656 3.7656 4.4984 4.4984 5.2385 5.2385 6.0238 6.0238 6.2595 6.2595 6.6679 6.6679 6.8639 6.8639 8.1163 8.1163 8.5215 8.5215 9.3241 9.3241 10.3197 10.3197 11.0768 11.0769 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1995-0.0049 ( 4313 PWs) bands (ev): -34.2638 -34.2638 -34.2341 -34.2341 -15.3509 -15.3509 -15.2386 -15.2386 -14.0246 -14.0246 -13.8590 -13.8590 -13.8085 -13.8085 -13.7531 -13.7531 -6.6398 -6.6398 -5.2271 -5.2271 -5.0527 -5.0527 1.7843 1.7843 2.8492 2.8492 3.4646 3.4646 3.9752 3.9752 4.4033 4.4033 5.0600 5.0600 5.3916 5.3916 5.8391 5.8391 6.1395 6.1395 6.3083 6.3083 7.7608 7.7608 8.7269 8.7269 9.6812 9.6812 10.7704 10.7704 11.0603 11.0603 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1995 0.1257 ( 4313 PWs) bands (ev): -34.2638 -34.2638 -34.2341 -34.2341 -15.3508 -15.3508 -15.2386 -15.2386 -14.0246 -14.0246 -13.8590 -13.8590 -13.8085 -13.8085 -13.7531 -13.7531 -6.6383 -6.6383 -5.2455 -5.2455 -5.0354 -5.0354 1.7474 1.7474 3.0135 3.0135 3.3589 3.3589 4.0067 4.0067 4.2760 4.2760 5.1066 5.1066 5.4104 5.4104 5.8484 5.8484 6.1461 6.1461 6.3316 6.3316 7.7079 7.7079 8.7287 8.7287 9.6580 9.6580 10.7860 10.7860 11.2079 11.2079 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1995-0.1356 ( 4309 PWs) bands (ev): -34.2638 -34.2638 -34.2341 -34.2341 -15.3508 -15.3508 -15.2386 -15.2386 -14.0246 -14.0246 -13.8590 -13.8590 -13.8085 -13.8085 -13.7531 -13.7531 -6.6381 -6.6381 -5.2455 -5.2455 -5.0358 -5.0358 1.7773 1.7773 2.8481 2.8481 3.4932 3.4932 3.9651 3.9651 4.3972 4.3972 5.0370 5.0370 5.4450 5.4450 5.8171 5.8171 6.1513 6.1513 6.3032 6.3032 7.6726 7.6726 8.7704 8.7704 9.7468 9.7468 10.7035 10.7035 10.9947 10.9947 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3991-0.0099 ( 4305 PWs) bands (ev): -34.2532 -34.2532 -34.2299 -34.2299 -15.3612 -15.3612 -15.2980 -15.2980 -14.0298 -14.0298 -13.9587 -13.9587 -13.8488 -13.8488 -13.7725 -13.7725 -6.5252 -6.5252 -4.9432 -4.9432 -4.7980 -4.7980 1.6729 1.6729 3.0965 3.0965 3.5382 3.5382 3.7413 3.7413 4.0930 4.0930 4.4327 4.4327 4.9268 4.9268 5.1779 5.1779 5.7139 5.7139 5.8698 5.8698 7.0247 7.0247 9.6515 9.6515 10.5634 10.5634 10.6577 10.6577 11.2793 11.2793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3991 0.1208 ( 4319 PWs) bands (ev): -34.2532 -34.2532 -34.2300 -34.2300 -15.3612 -15.3612 -15.2980 -15.2980 -14.0298 -14.0298 -13.9587 -13.9587 -13.8488 -13.8488 -13.7725 -13.7725 -6.5252 -6.5252 -4.9418 -4.9418 -4.7995 -4.7995 1.6748 1.6748 3.0992 3.0992 3.5789 3.5789 3.6802 3.6802 4.0078 4.0078 4.5397 4.5397 4.8745 4.8745 5.2942 5.2942 5.6844 5.6844 5.9220 5.9220 6.9105 6.9105 9.5257 9.5257 10.5161 10.5161 10.6177 10.6177 11.7182 11.7182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3991-0.1405 ( 4317 PWs) bands (ev): -34.2532 -34.2532 -34.2299 -34.2299 -15.3612 -15.3612 -15.2980 -15.2980 -14.0298 -14.0298 -13.9587 -13.9587 -13.8488 -13.8488 -13.7725 -13.7725 -6.5253 -6.5253 -4.9351 -4.9351 -4.8063 -4.8063 1.6745 1.6745 3.1127 3.1127 3.5509 3.5509 3.7135 3.7135 4.0913 4.0913 4.3854 4.3854 4.8989 4.8989 5.2757 5.2757 5.6732 5.6732 5.9240 5.9240 7.0086 7.0086 9.5771 9.5771 10.5051 10.5051 10.5711 10.5711 11.5091 11.5091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5986 0.0148 ( 4306 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3638 -15.3638 -15.3334 -15.3334 -14.0293 -14.0293 -14.0140 -14.0140 -13.8589 -13.8589 -13.7823 -13.7823 -6.4926 -6.4926 -4.7530 -4.7530 -4.6632 -4.6632 1.5411 1.5411 3.1658 3.1658 3.1970 3.1970 3.4916 3.4916 3.9361 3.9361 4.6977 4.6977 4.9177 4.9177 4.9649 4.9649 5.5709 5.5709 5.7028 5.7028 6.6468 6.6468 10.3745 10.3745 10.5847 10.5847 11.4638 11.4638 11.7129 11.7132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5986 0.1454 ( 4309 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3638 -15.3638 -15.3334 -15.3334 -14.0293 -14.0293 -14.0140 -14.0140 -13.8588 -13.8588 -13.7823 -13.7823 -6.4929 -6.4929 -4.7438 -4.7438 -4.6723 -4.6723 1.5279 1.5279 3.1137 3.1137 3.2946 3.2946 3.5062 3.5062 4.0009 4.0009 4.4935 4.4935 4.8915 4.8915 5.0455 5.0455 5.5167 5.5167 5.7574 5.7574 6.7273 6.7273 10.2797 10.2797 10.4146 10.4146 11.3476 11.3476 11.6905 11.6905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1097-0.0049 ( 4313 PWs) bands (ev): -34.2638 -34.2638 -34.2341 -34.2341 -15.3509 -15.3509 -15.2386 -15.2386 -14.0246 -14.0246 -13.8590 -13.8590 -13.8085 -13.8085 -13.7531 -13.7531 -6.6398 -6.6398 -5.2271 -5.2271 -5.0527 -5.0527 1.7843 1.7843 2.8492 2.8492 3.4646 3.4646 3.9752 3.9752 4.4033 4.4033 5.0600 5.0600 5.3916 5.3916 5.8391 5.8391 6.1395 6.1395 6.3083 6.3083 7.7608 7.7608 8.7269 8.7269 9.6812 9.6812 10.7704 10.7704 11.0603 11.0603 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1097 0.1257 ( 4313 PWs) bands (ev): -34.2638 -34.2638 -34.2341 -34.2341 -15.3508 -15.3508 -15.2386 -15.2386 -14.0246 -14.0246 -13.8590 -13.8590 -13.8085 -13.8085 -13.7531 -13.7531 -6.6383 -6.6383 -5.2455 -5.2455 -5.0354 -5.0354 1.7474 1.7474 3.0135 3.0135 3.3589 3.3589 4.0067 4.0067 4.2760 4.2760 5.1066 5.1066 5.4104 5.4104 5.8484 5.8484 6.1461 6.1461 6.3316 6.3316 7.7079 7.7079 8.7287 8.7287 9.6580 9.6580 10.7860 10.7860 11.2079 11.2079 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1097-0.1356 ( 4309 PWs) bands (ev): -34.2638 -34.2638 -34.2341 -34.2341 -15.3508 -15.3508 -15.2386 -15.2386 -14.0246 -14.0246 -13.8590 -13.8590 -13.8085 -13.8085 -13.7531 -13.7531 -6.6381 -6.6381 -5.2455 -5.2455 -5.0358 -5.0358 1.7773 1.7773 2.8481 2.8481 3.4932 3.4932 3.9651 3.9651 4.3972 4.3972 5.0370 5.0370 5.4450 5.4450 5.8171 5.8171 6.1513 6.1513 6.3032 6.3032 7.6726 7.6726 8.7704 8.7704 9.7468 9.7468 10.7035 10.7035 10.9947 10.9947 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0898-0.0099 ( 4306 PWs) bands (ev): -34.2643 -34.2643 -34.2360 -34.2360 -15.3488 -15.3488 -15.2343 -15.2343 -14.0235 -14.0235 -13.8452 -13.8452 -13.8041 -13.8041 -13.7551 -13.7551 -6.6538 -6.6538 -5.2439 -5.2439 -5.0772 -5.0772 1.6826 1.6826 2.7933 2.7933 3.7455 3.7455 3.8391 3.8391 4.2694 4.2694 5.1337 5.1337 5.2473 5.2473 5.9268 5.9268 6.3285 6.3285 6.6048 6.6048 8.5747 8.5747 8.6433 8.6433 9.0607 9.0607 10.7883 10.7883 11.0091 11.0091 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 0.9891 0.9891 0.3705 0.3705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0898 0.1208 ( 4303 PWs) bands (ev): -34.2643 -34.2643 -34.2360 -34.2360 -15.3488 -15.3488 -15.2343 -15.2343 -14.0234 -14.0234 -13.8452 -13.8452 -13.8041 -13.8041 -13.7551 -13.7551 -6.6525 -6.6525 -5.2598 -5.2598 -5.0623 -5.0623 1.6679 1.6679 2.8278 2.8278 3.7447 3.7447 3.8973 3.8973 4.1548 4.1548 5.1588 5.1588 5.2747 5.2747 5.9037 5.9037 6.3836 6.3836 6.5456 6.5456 8.5761 8.5761 8.6361 8.6361 9.1321 9.1321 10.7088 10.7088 10.8920 10.8920 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 0.9881 0.9881 0.4996 0.4996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0898-0.1405 ( 4311 PWs) bands (ev): -34.2643 -34.2643 -34.2360 -34.2360 -15.3488 -15.3488 -15.2343 -15.2343 -14.0234 -14.0234 -13.8452 -13.8452 -13.8041 -13.8041 -13.7551 -13.7551 -6.6514 -6.6514 -5.2756 -5.2756 -5.0471 -5.0471 1.6995 1.6995 2.6700 2.6700 3.7441 3.7441 3.9905 3.9905 4.3861 4.3861 4.9714 4.9714 5.4149 5.4149 5.7271 5.7271 6.4038 6.4038 6.5241 6.5241 8.4988 8.4988 8.6227 8.6227 9.0898 9.0898 10.8790 10.8790 11.0844 11.0844 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 0.7290 0.7290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894-0.0148 ( 4320 PWs) bands (ev): -34.2565 -34.2565 -34.2339 -34.2339 -15.3546 -15.3546 -15.2742 -15.2742 -14.0227 -14.0227 -13.9104 -13.9104 -13.8398 -13.8398 -13.7771 -13.7771 -6.5563 -6.5563 -5.0606 -5.0606 -4.9088 -4.9088 1.5870 1.5870 3.0489 3.0489 3.5784 3.5784 3.9211 3.9211 4.3017 4.3017 4.6650 4.6650 4.9233 4.9233 5.4074 5.4074 5.6866 5.6866 5.8853 5.8853 7.9966 7.9966 9.2221 9.2221 10.0754 10.0754 10.8541 10.8541 11.3103 11.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894 0.1158 ( 4314 PWs) bands (ev): -34.2565 -34.2565 -34.2339 -34.2339 -15.3546 -15.3546 -15.2742 -15.2742 -14.0227 -14.0227 -13.9104 -13.9104 -13.8398 -13.8398 -13.7771 -13.7771 -6.5562 -6.5562 -5.0626 -5.0626 -4.9070 -4.9070 1.5928 1.5928 3.0541 3.0541 3.5037 3.5037 3.9346 3.9346 4.2845 4.2845 4.7971 4.7971 4.9328 4.9328 5.3764 5.3764 5.7307 5.7307 5.8351 5.8351 7.8758 7.8758 9.1969 9.1969 10.1425 10.1425 11.0427 11.0427 11.3377 11.3377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2894-0.1454 ( 4313 PWs) bands (ev): -34.2564 -34.2564 -34.2339 -34.2339 -15.3546 -15.3546 -15.2742 -15.2742 -14.0226 -14.0226 -13.9104 -13.9104 -13.8398 -13.8398 -13.7771 -13.7771 -6.5559 -6.5559 -5.0655 -5.0655 -4.9043 -4.9043 1.5974 1.5974 3.0215 3.0215 3.5512 3.5512 3.9258 3.9258 4.2458 4.2458 4.7091 4.7091 5.0974 5.0974 5.3792 5.3792 5.6913 5.6913 5.8317 5.8317 7.8781 7.8781 9.1561 9.1561 10.1786 10.1786 11.1573 11.1573 11.3270 11.3270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7084 0.0099 ( 4297 PWs) bands (ev): -34.2476 -34.2476 -34.2304 -34.2304 -15.3620 -15.3620 -15.3227 -15.3227 -14.0331 -14.0331 -13.9827 -13.9827 -13.8640 -13.8640 -13.7990 -13.7990 -6.4854 -6.4854 -4.7881 -4.7881 -4.7049 -4.7049 1.5554 1.5554 3.2223 3.2223 3.3617 3.3617 3.6266 3.6266 3.9904 3.9904 4.6606 4.6606 4.7489 4.7489 5.0163 5.0163 5.1790 5.1790 5.4393 5.4393 7.4230 7.4230 10.1928 10.1928 10.6213 10.6213 11.0252 11.0252 11.5163 11.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7084 0.1405 ( 4309 PWs) bands (ev): -34.2476 -34.2476 -34.2305 -34.2305 -15.3620 -15.3620 -15.3227 -15.3227 -14.0331 -14.0331 -13.9827 -13.9827 -13.8640 -13.8640 -13.7990 -13.7990 -6.4855 -6.4855 -4.7879 -4.7879 -4.7051 -4.7051 1.5505 1.5505 3.2328 3.2328 3.4038 3.4038 3.6375 3.6375 3.9041 3.9041 4.5966 4.5966 4.7949 4.7949 5.0349 5.0349 5.2503 5.2503 5.4190 5.4190 7.3849 7.3849 10.2314 10.2314 10.6179 10.6179 11.0072 11.0072 11.4875 11.4876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7084-0.1208 ( 4314 PWs) bands (ev): -34.2476 -34.2476 -34.2305 -34.2305 -15.3620 -15.3620 -15.3227 -15.3227 -14.0331 -14.0331 -13.9827 -13.9827 -13.8640 -13.8640 -13.7990 -13.7990 -6.4855 -6.4855 -4.7861 -4.7861 -4.7068 -4.7068 1.5486 1.5486 3.2014 3.2014 3.3856 3.3856 3.6793 3.6793 3.9997 3.9997 4.5508 4.5508 4.7969 4.7969 4.9530 4.9530 5.2025 5.2025 5.4737 5.4737 7.4638 7.4638 10.0886 10.0886 10.6898 10.6898 10.9042 10.9042 11.8472 11.8472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5088 0.0049 ( 4290 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3655 -15.3655 -15.3290 -15.3290 -14.0411 -14.0411 -13.9960 -13.9960 -13.8598 -13.8598 -13.7924 -13.7924 -6.4863 -6.4863 -4.7545 -4.7545 -4.6717 -4.6717 1.7302 1.7302 2.8926 2.8926 3.4567 3.4567 3.5796 3.5796 3.9101 3.9101 4.5888 4.5888 4.7403 4.7403 4.8902 4.8902 5.3281 5.3281 5.5389 5.5389 7.3833 7.3833 9.0277 9.0277 11.0172 11.0172 11.3689 11.3689 11.7050 11.7050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5088 0.1356 ( 4292 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3655 -15.3655 -15.3290 -15.3290 -14.0411 -14.0411 -13.9960 -13.9960 -13.8598 -13.8598 -13.7924 -13.7924 -6.4863 -6.4863 -4.7558 -4.7558 -4.6704 -4.6704 1.7243 1.7243 2.8774 2.8774 3.4311 3.4311 3.6444 3.6444 3.9692 3.9692 4.5202 4.5202 4.7092 4.7092 4.9129 4.9129 5.2825 5.2825 5.5675 5.5675 7.4387 7.4387 8.9817 8.9817 10.8667 10.8667 11.4802 11.4803 11.7030 11.7030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5088-0.1257 ( 4308 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3655 -15.3655 -15.3290 -15.3290 -14.0411 -14.0411 -13.9960 -13.9960 -13.8598 -13.8598 -13.7924 -13.7924 -6.4864 -6.4864 -4.7518 -4.7518 -4.6743 -4.6743 1.7317 1.7317 2.8485 2.8485 3.4472 3.4472 3.6604 3.6604 3.9218 3.9218 4.5543 4.5543 4.6779 4.6779 5.0316 5.0316 5.2845 5.2845 5.4928 5.4928 7.3710 7.3710 9.0840 9.0840 10.8853 10.8854 11.3576 11.3576 11.5976 11.5976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3093-0.0000 ( 4295 PWs) bands (ev): -34.2557 -34.2557 -34.2299 -34.2299 -15.3603 -15.3603 -15.2847 -15.2847 -14.0324 -14.0324 -13.9365 -13.9365 -13.8419 -13.8419 -13.7669 -13.7669 -6.5436 -6.5436 -5.0136 -5.0136 -4.8495 -4.8495 1.9107 1.9107 2.7837 2.7837 3.5472 3.5472 3.9578 3.9578 4.2668 4.2668 4.4597 4.4597 4.8472 4.8472 5.1842 5.1842 5.7427 5.7427 5.9299 5.9299 7.7423 7.7423 8.2329 8.2329 10.6915 10.6915 11.0134 11.0134 11.2301 11.2301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3093 0.1306 ( 4303 PWs) bands (ev): -34.2557 -34.2557 -34.2299 -34.2299 -15.3603 -15.3603 -15.2847 -15.2847 -14.0324 -14.0324 -13.9365 -13.9365 -13.8418 -13.8418 -13.7669 -13.7669 -6.5436 -6.5436 -5.0096 -5.0096 -4.8539 -4.8539 1.9038 1.9038 2.8394 2.8394 3.5513 3.5513 3.8455 3.8455 4.2336 4.2336 4.4656 4.4656 4.8265 4.8265 5.3508 5.3508 5.7005 5.7005 5.9936 5.9936 7.6101 7.6101 8.2291 8.2291 10.8122 10.8122 11.0983 11.0983 11.2404 11.2404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3093-0.1306 ( 4303 PWs) bands (ev): -34.2557 -34.2557 -34.2299 -34.2299 -15.3603 -15.3603 -15.2847 -15.2847 -14.0324 -14.0324 -13.9365 -13.9365 -13.8418 -13.8418 -13.7669 -13.7669 -6.5436 -6.5436 -5.0096 -5.0096 -4.8539 -4.8539 1.9038 1.9038 2.8394 2.8394 3.5513 3.5513 3.8455 3.8455 4.2336 4.2336 4.4656 4.4656 4.8265 4.8265 5.3508 5.3508 5.7005 5.7005 5.9936 5.9936 7.6101 7.6101 8.2291 8.2291 10.8122 10.8122 11.0983 11.0983 11.2404 11.2404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2195-0.0099 ( 4305 PWs) bands (ev): -34.2532 -34.2532 -34.2299 -34.2299 -15.3612 -15.3612 -15.2980 -15.2980 -14.0298 -14.0298 -13.9587 -13.9587 -13.8488 -13.8488 -13.7725 -13.7725 -6.5252 -6.5252 -4.9432 -4.9432 -4.7980 -4.7980 1.6729 1.6729 3.0965 3.0965 3.5382 3.5382 3.7413 3.7413 4.0930 4.0930 4.4327 4.4327 4.9268 4.9268 5.1779 5.1779 5.7139 5.7139 5.8698 5.8698 7.0247 7.0247 9.6515 9.6515 10.5634 10.5634 10.6577 10.6577 11.2793 11.2793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2195 0.1208 ( 4319 PWs) bands (ev): -34.2532 -34.2532 -34.2300 -34.2300 -15.3612 -15.3612 -15.2980 -15.2980 -14.0298 -14.0298 -13.9587 -13.9587 -13.8488 -13.8488 -13.7725 -13.7725 -6.5252 -6.5252 -4.9418 -4.9418 -4.7995 -4.7995 1.6748 1.6748 3.0992 3.0992 3.5789 3.5789 3.6802 3.6802 4.0078 4.0078 4.5397 4.5397 4.8745 4.8745 5.2942 5.2942 5.6844 5.6844 5.9220 5.9220 6.9105 6.9105 9.5257 9.5257 10.5161 10.5161 10.6177 10.6177 11.7182 11.7182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2195-0.1405 ( 4317 PWs) bands (ev): -34.2532 -34.2532 -34.2299 -34.2299 -15.3612 -15.3612 -15.2980 -15.2980 -14.0298 -14.0298 -13.9587 -13.9587 -13.8488 -13.8488 -13.7725 -13.7725 -6.5253 -6.5253 -4.9351 -4.9351 -4.8063 -4.8063 1.6745 1.6745 3.1127 3.1127 3.5509 3.5509 3.7135 3.7135 4.0913 4.0913 4.3854 4.3854 4.8989 4.8989 5.2757 5.2757 5.6732 5.6732 5.9240 5.9240 7.0086 7.0086 9.5771 9.5771 10.5051 10.5051 10.5711 10.5711 11.5091 11.5091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0199-0.0148 ( 4320 PWs) bands (ev): -34.2565 -34.2565 -34.2339 -34.2339 -15.3546 -15.3546 -15.2742 -15.2742 -14.0227 -14.0227 -13.9104 -13.9104 -13.8398 -13.8398 -13.7771 -13.7771 -6.5563 -6.5563 -5.0606 -5.0606 -4.9088 -4.9088 1.5870 1.5870 3.0489 3.0489 3.5784 3.5784 3.9211 3.9211 4.3017 4.3017 4.6650 4.6650 4.9233 4.9233 5.4074 5.4074 5.6866 5.6866 5.8853 5.8853 7.9966 7.9966 9.2221 9.2221 10.0754 10.0754 10.8541 10.8541 11.3103 11.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0199 0.1158 ( 4314 PWs) bands (ev): -34.2565 -34.2565 -34.2339 -34.2339 -15.3546 -15.3546 -15.2742 -15.2742 -14.0227 -14.0227 -13.9104 -13.9104 -13.8398 -13.8398 -13.7771 -13.7771 -6.5562 -6.5562 -5.0626 -5.0626 -4.9070 -4.9070 1.5928 1.5928 3.0541 3.0541 3.5037 3.5037 3.9346 3.9346 4.2845 4.2845 4.7971 4.7971 4.9328 4.9328 5.3764 5.3764 5.7307 5.7307 5.8351 5.8351 7.8758 7.8758 9.1969 9.1969 10.1425 10.1425 11.0427 11.0427 11.3377 11.3378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0199-0.1454 ( 4313 PWs) bands (ev): -34.2564 -34.2564 -34.2339 -34.2339 -15.3546 -15.3546 -15.2742 -15.2742 -14.0226 -14.0226 -13.9104 -13.9104 -13.8398 -13.8398 -13.7771 -13.7771 -6.5559 -6.5559 -5.0655 -5.0655 -4.9043 -4.9043 1.5974 1.5974 3.0215 3.0215 3.5512 3.5512 3.9258 3.9258 4.2458 4.2458 4.7091 4.7091 5.0974 5.0974 5.3792 5.3792 5.6913 5.6913 5.8317 5.8317 7.8781 7.8781 9.1561 9.1561 10.1786 10.1786 11.1573 11.1573 11.3269 11.3270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1796-0.0197 ( 4327 PWs) bands (ev): -34.2538 -34.2538 -34.2365 -34.2365 -15.3525 -15.3525 -15.2854 -15.2854 -14.0264 -14.0264 -13.9095 -13.9095 -13.8540 -13.8540 -13.7736 -13.7736 -6.5451 -6.5451 -5.0205 -5.0205 -4.8812 -4.8812 1.4545 1.4545 2.9442 2.9442 3.6613 3.6613 3.7073 3.7073 4.0091 4.0091 4.7212 4.7212 4.8828 4.8828 5.4008 5.4008 6.0621 6.0621 6.2452 6.2452 8.1951 8.1951 9.6466 9.6466 9.9044 9.9044 10.6488 10.6488 11.5087 11.5087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1796 0.1109 ( 4332 PWs) bands (ev): -34.2538 -34.2538 -34.2365 -34.2365 -15.3525 -15.3525 -15.2854 -15.2854 -14.0264 -14.0264 -13.9095 -13.9095 -13.8540 -13.8540 -13.7736 -13.7736 -6.5456 -6.5456 -5.0095 -5.0095 -4.8920 -4.8920 1.4573 1.4573 2.9268 2.9268 3.6498 3.6498 3.7014 3.7014 4.0908 4.0908 4.5980 4.5980 5.0643 5.0643 5.2901 5.2901 6.0176 6.0176 6.2894 6.2894 8.2137 8.2137 9.6348 9.6348 9.8848 9.8848 10.5845 10.5845 11.3314 11.3314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1796-0.1503 ( 4327 PWs) bands (ev): -34.2538 -34.2538 -34.2365 -34.2365 -15.3525 -15.3525 -15.2854 -15.2854 -14.0264 -14.0264 -13.9095 -13.9095 -13.8540 -13.8540 -13.7736 -13.7736 -6.5451 -6.5451 -5.0218 -5.0218 -4.8798 -4.8798 1.4568 1.4568 2.9745 2.9745 3.6176 3.6176 3.7001 3.7001 3.9055 3.9055 4.7566 4.7566 5.1112 5.1112 5.3107 5.3107 6.0865 6.0865 6.2311 6.2311 8.1165 8.1165 9.4667 9.4667 9.8840 9.8840 10.7141 10.7141 11.6998 11.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8181 0.0049 ( 4327 PWs) bands (ev): -34.2472 -34.2472 -34.2357 -34.2357 -15.3545 -15.3545 -15.3153 -15.3153 -14.0319 -14.0319 -13.9424 -13.9424 -13.8755 -13.8755 -13.8000 -13.8000 -6.4920 -6.4920 -4.8444 -4.8444 -4.7689 -4.7689 1.4282 1.4282 3.1237 3.1237 3.3086 3.3086 3.7254 3.7254 3.9767 3.9767 4.7286 4.7286 4.8458 4.8458 5.2781 5.2781 5.3296 5.3296 5.5319 5.5319 8.6472 8.6472 9.1907 9.1907 10.7400 10.7400 11.0991 11.0991 11.6096 11.6096 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 0.3077 0.3077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8181 0.1356 ( 4318 PWs) bands (ev): -34.2472 -34.2472 -34.2357 -34.2357 -15.3545 -15.3545 -15.3153 -15.3153 -14.0319 -14.0319 -13.9424 -13.9424 -13.8755 -13.8755 -13.8000 -13.8000 -6.4921 -6.4921 -4.8435 -4.8435 -4.7696 -4.7696 1.4246 1.4246 3.0790 3.0790 3.3738 3.3738 3.7012 3.7012 4.0252 4.0252 4.6539 4.6539 4.9122 4.9122 5.2249 5.2249 5.3697 5.3697 5.5073 5.5073 8.6580 8.6580 9.1541 9.1541 10.7649 10.7649 10.9256 10.9257 11.7439 11.7439 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 0.1674 0.1674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8181-0.1257 ( 4331 PWs) bands (ev): -34.2472 -34.2472 -34.2357 -34.2357 -15.3545 -15.3545 -15.3153 -15.3153 -14.0319 -14.0319 -13.9424 -13.9424 -13.8755 -13.8755 -13.8000 -13.8000 -6.4921 -6.4921 -4.8445 -4.8445 -4.7687 -4.7687 1.4249 1.4249 3.1205 3.1205 3.3341 3.3341 3.7489 3.7489 3.9167 3.9167 4.6828 4.6828 4.9125 4.9125 5.2526 5.2526 5.3676 5.3676 5.5358 5.5358 8.5818 8.5818 9.2168 9.2168 10.6553 10.6553 11.1000 11.1000 11.6098 11.6098 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 0.9819 0.9819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6186 0.0000 ( 4332 PWs) bands (ev): -34.2444 -34.2444 -34.2313 -34.2313 -15.3618 -15.3618 -15.3340 -15.3340 -14.0463 -14.0463 -13.9772 -13.9772 -13.8698 -13.8698 -13.8225 -13.8225 -6.4640 -6.4640 -4.6886 -4.6886 -4.6786 -4.6786 1.6058 1.6058 3.0388 3.0388 3.5162 3.5162 3.7230 3.7230 3.8789 3.8789 4.3545 4.3545 4.4932 4.4932 4.9770 4.9770 5.0717 5.0717 5.3134 5.3134 8.7134 8.7134 8.8338 8.8338 9.9744 9.9744 11.5837 11.5837 11.9455 11.9455 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6186 0.1306 ( 4310 PWs) bands (ev): -34.2443 -34.2443 -34.2313 -34.2313 -15.3618 -15.3618 -15.3340 -15.3340 -14.0463 -14.0463 -13.9772 -13.9772 -13.8698 -13.8698 -13.8225 -13.8225 -6.4639 -6.4639 -4.6887 -4.6887 -4.6786 -4.6786 1.6052 1.6052 3.0357 3.0357 3.4895 3.4895 3.7859 3.7859 3.8838 3.8838 4.3418 4.3418 4.4554 4.4554 5.0131 5.0131 5.0993 5.0993 5.2448 5.2448 8.7309 8.7309 8.9145 8.9145 10.0687 10.0687 11.1514 11.1514 11.8331 11.8331 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6186-0.1306 ( 4310 PWs) bands (ev): -34.2443 -34.2443 -34.2313 -34.2313 -15.3618 -15.3618 -15.3340 -15.3340 -14.0463 -14.0463 -13.9772 -13.9772 -13.8698 -13.8698 -13.8225 -13.8225 -6.4639 -6.4639 -4.6887 -4.6887 -4.6786 -4.6786 1.6052 1.6052 3.0357 3.0357 3.4895 3.4895 3.7859 3.7859 3.8838 3.8838 4.3418 4.3418 4.4554 4.4554 5.0131 5.0131 5.0993 5.0993 5.2448 5.2448 8.7309 8.7309 8.9145 8.9145 10.0687 10.0687 11.1514 11.1514 11.8331 11.8331 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4190-0.0049 ( 4290 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3655 -15.3655 -15.3290 -15.3290 -14.0411 -14.0411 -13.9960 -13.9960 -13.8598 -13.8598 -13.7924 -13.7924 -6.4863 -6.4863 -4.7545 -4.7545 -4.6717 -4.6717 1.7302 1.7302 2.8926 2.8926 3.4567 3.4567 3.5796 3.5796 3.9101 3.9101 4.5888 4.5888 4.7403 4.7403 4.8902 4.8902 5.3281 5.3281 5.5389 5.5389 7.3833 7.3833 9.0277 9.0277 11.0172 11.0172 11.3689 11.3689 11.7050 11.7050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4190 0.1257 ( 4308 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3655 -15.3655 -15.3290 -15.3290 -14.0411 -14.0411 -13.9960 -13.9960 -13.8598 -13.8598 -13.7924 -13.7924 -6.4864 -6.4864 -4.7518 -4.7518 -4.6743 -4.6743 1.7317 1.7317 2.8485 2.8485 3.4472 3.4472 3.6604 3.6604 3.9218 3.9218 4.5543 4.5543 4.6779 4.6779 5.0316 5.0316 5.2845 5.2845 5.4928 5.4928 7.3710 7.3710 9.0840 9.0840 10.8853 10.8853 11.3576 11.3576 11.5976 11.5976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4190-0.1356 ( 4292 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3655 -15.3655 -15.3290 -15.3290 -14.0411 -14.0411 -13.9960 -13.9960 -13.8598 -13.8598 -13.7924 -13.7924 -6.4863 -6.4863 -4.7558 -4.7558 -4.6704 -4.6704 1.7243 1.7243 2.8774 2.8774 3.4311 3.4311 3.6444 3.6444 3.9692 3.9692 4.5202 4.5202 4.7092 4.7092 4.9129 4.9129 5.2825 5.2825 5.5675 5.5675 7.4387 7.4387 8.9817 8.9817 10.8667 10.8667 11.4802 11.4803 11.7030 11.7030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3292 0.0148 ( 4306 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3638 -15.3638 -15.3334 -15.3334 -14.0293 -14.0293 -14.0140 -14.0140 -13.8589 -13.8589 -13.7823 -13.7823 -6.4926 -6.4926 -4.7530 -4.7530 -4.6632 -4.6632 1.5411 1.5411 3.1658 3.1658 3.1970 3.1970 3.4916 3.4916 3.9361 3.9361 4.6977 4.6977 4.9177 4.9177 4.9649 4.9649 5.5709 5.5709 5.7028 5.7028 6.6468 6.6468 10.3745 10.3745 10.5847 10.5847 11.4637 11.4638 11.7128 11.7130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3292 0.1454 ( 4309 PWs) bands (ev): -34.2475 -34.2475 -34.2282 -34.2282 -15.3638 -15.3638 -15.3334 -15.3334 -14.0293 -14.0293 -14.0140 -14.0140 -13.8588 -13.8588 -13.7823 -13.7823 -6.4929 -6.4929 -4.7438 -4.7438 -4.6723 -4.6723 1.5279 1.5279 3.1137 3.1137 3.2946 3.2946 3.5062 3.5062 4.0009 4.0009 4.4935 4.4935 4.8915 4.8915 5.0455 5.0455 5.5167 5.5167 5.7574 5.7574 6.7273 6.7273 10.2797 10.2797 10.4146 10.4146 11.3476 11.3476 11.6905 11.6905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5287 0.0099 ( 4297 PWs) bands (ev): -34.2476 -34.2476 -34.2304 -34.2304 -15.3620 -15.3620 -15.3227 -15.3227 -14.0331 -14.0331 -13.9827 -13.9827 -13.8640 -13.8640 -13.7990 -13.7990 -6.4854 -6.4854 -4.7881 -4.7881 -4.7049 -4.7049 1.5554 1.5554 3.2223 3.2223 3.3617 3.3617 3.6266 3.6266 3.9904 3.9904 4.6606 4.6606 4.7489 4.7489 5.0163 5.0163 5.1790 5.1790 5.4393 5.4393 7.4230 7.4230 10.1928 10.1928 10.6213 10.6213 11.0252 11.0252 11.5163 11.5163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5287 0.1405 ( 4309 PWs) bands (ev): -34.2476 -34.2476 -34.2305 -34.2305 -15.3620 -15.3620 -15.3227 -15.3227 -14.0331 -14.0331 -13.9827 -13.9827 -13.8640 -13.8640 -13.7990 -13.7990 -6.4855 -6.4855 -4.7879 -4.7879 -4.7051 -4.7051 1.5505 1.5505 3.2328 3.2328 3.4038 3.4038 3.6375 3.6375 3.9041 3.9041 4.5966 4.5966 4.7949 4.7949 5.0349 5.0349 5.2503 5.2503 5.4190 5.4190 7.3849 7.3849 10.2314 10.2314 10.6179 10.6179 11.0072 11.0072 11.4875 11.4875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5287-0.1208 ( 4314 PWs) bands (ev): -34.2476 -34.2476 -34.2305 -34.2305 -15.3620 -15.3620 -15.3227 -15.3227 -14.0331 -14.0331 -13.9827 -13.9827 -13.8640 -13.8640 -13.7990 -13.7990 -6.4855 -6.4855 -4.7861 -4.7861 -4.7068 -4.7068 1.5486 1.5486 3.2014 3.2014 3.3856 3.3856 3.6793 3.6793 3.9997 3.9997 4.5508 4.5508 4.7969 4.7969 4.9530 4.9530 5.2025 5.2025 5.4737 5.4737 7.4638 7.4638 10.0886 10.0886 10.6898 10.6898 10.9042 10.9042 11.8471 11.8472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7283 0.0049 ( 4327 PWs) bands (ev): -34.2472 -34.2472 -34.2357 -34.2357 -15.3545 -15.3545 -15.3153 -15.3153 -14.0319 -14.0319 -13.9424 -13.9424 -13.8755 -13.8755 -13.8000 -13.8000 -6.4920 -6.4920 -4.8444 -4.8444 -4.7689 -4.7689 1.4282 1.4282 3.1237 3.1237 3.3086 3.3086 3.7254 3.7254 3.9767 3.9767 4.7286 4.7286 4.8458 4.8458 5.2781 5.2781 5.3296 5.3296 5.5319 5.5319 8.6472 8.6472 9.1907 9.1907 10.7400 10.7400 11.0991 11.0991 11.6096 11.6096 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 0.3077 0.3077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7283 0.1356 ( 4318 PWs) bands (ev): -34.2472 -34.2472 -34.2357 -34.2357 -15.3545 -15.3545 -15.3153 -15.3153 -14.0319 -14.0319 -13.9424 -13.9424 -13.8755 -13.8755 -13.8000 -13.8000 -6.4921 -6.4921 -4.8435 -4.8435 -4.7696 -4.7696 1.4246 1.4246 3.0790 3.0790 3.3738 3.3738 3.7012 3.7012 4.0252 4.0252 4.6539 4.6539 4.9122 4.9122 5.2249 5.2249 5.3697 5.3697 5.5073 5.5073 8.6580 8.6580 9.1541 9.1541 10.7649 10.7649 10.9257 10.9257 11.7439 11.7439 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 0.1674 0.1674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7283-0.1257 ( 4331 PWs) bands (ev): -34.2472 -34.2472 -34.2357 -34.2357 -15.3545 -15.3545 -15.3153 -15.3153 -14.0319 -14.0319 -13.9424 -13.9424 -13.8755 -13.8755 -13.8000 -13.8000 -6.4921 -6.4921 -4.8445 -4.8445 -4.7687 -4.7687 1.4249 1.4249 3.1205 3.1205 3.3341 3.3341 3.7489 3.7489 3.9167 3.9167 4.6828 4.6828 4.9125 4.9125 5.2526 5.2526 5.3676 5.3676 5.5358 5.5358 8.5818 8.5818 9.2168 9.2168 10.6553 10.6553 11.1000 11.1000 11.6098 11.6098 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 0.9819 0.9819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2694 0.0296 ( 4332 PWs) bands (ev): -34.2462 -34.2462 -34.2391 -34.2391 -15.3486 -15.3486 -15.3188 -15.3188 -14.0312 -14.0312 -13.9443 -13.9443 -13.8670 -13.8670 -13.7840 -13.7840 -6.5061 -6.5061 -4.8654 -4.8654 -4.7921 -4.7921 1.3087 1.3087 2.9473 2.9473 3.2699 3.2699 3.6499 3.6499 3.8211 3.8211 4.8530 4.8530 4.8856 4.8856 5.4080 5.4080 5.9915 5.9915 6.0901 6.0901 7.9240 7.9240 10.5837 10.5837 10.6079 10.6079 11.4858 11.4858 11.5033 11.5033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2694 0.1602 ( 4357 PWs) bands (ev): -34.2462 -34.2462 -34.2391 -34.2391 -15.3486 -15.3486 -15.3188 -15.3188 -14.0313 -14.0313 -13.9444 -13.9444 -13.8670 -13.8670 -13.7840 -13.7840 -6.5064 -6.5064 -4.8577 -4.8577 -4.7994 -4.7994 1.3026 1.3026 2.8873 2.8873 3.3422 3.3422 3.6545 3.6545 3.9109 3.9109 4.6595 4.6595 4.9685 4.9685 5.4047 5.4047 5.9093 5.9093 6.1696 6.1696 7.9900 7.9900 10.2830 10.2830 10.4463 10.4463 11.4271 11.4271 11.4301 11.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6361 ev ! total energy = -259.01888404 Ry Harris-Foulkes estimate = -259.01888404 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -134.38844729 Ry hartree contribution = 84.07055278 Ry xc contribution = -76.82706005 Ry ewald contribution = -131.87376434 Ry smearing contrib. (-TS) = -0.00016514 Ry convergence has been achieved in 12 iterations Writing output data file YCI.save init_run : 10.38s CPU 5.47s WALL ( 1 calls) electrons : 320.84s CPU 170.24s WALL ( 1 calls) Called by init_run: wfcinit : 9.16s CPU 4.75s WALL ( 1 calls) potinit : 0.23s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 278.30s CPU 147.94s WALL ( 12 calls) sum_band : 38.89s CPU 20.35s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.14s CPU 0.08s WALL ( 13 calls) newd : 3.32s CPU 1.75s WALL ( 13 calls) mix_rho : 0.20s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.18s WALL ( 1400 calls) cegterg : 274.14s CPU 145.78s WALL ( 672 calls) Called by sum_band: sum_band:bec : 9.88s CPU 5.01s WALL ( 672 calls) addusdens : 1.13s CPU 0.61s WALL ( 12 calls) Called by *egterg: h_psi : 146.62s CPU 78.18s WALL ( 3160 calls) s_psi : 7.13s CPU 3.66s WALL ( 3160 calls) g_psi : 0.12s CPU 0.05s WALL ( 2432 calls) cdiaghg : 107.12s CPU 56.91s WALL ( 3104 calls) cegterg:over : 9.42s CPU 4.95s WALL ( 2432 calls) cegterg:upda : 4.70s CPU 2.55s WALL ( 2432 calls) cegterg:last : 1.64s CPU 0.93s WALL ( 686 calls) cdiaghg:chol : 3.99s CPU 2.12s WALL ( 3104 calls) cdiaghg:inve : 1.53s CPU 0.84s WALL ( 3104 calls) cdiaghg:para : 6.53s CPU 3.48s WALL ( 6208 calls) Called by h_psi: h_psi:vloc : 129.00s CPU 68.97s WALL ( 3160 calls) h_psi:vnl : 17.50s CPU 9.14s WALL ( 3160 calls) add_vuspsi : 10.04s CPU 5.21s WALL ( 3160 calls) General routines calbec : 9.79s CPU 5.15s WALL ( 3832 calls) fft : 0.85s CPU 0.45s WALL ( 387 calls) ffts : 0.07s CPU 0.05s WALL ( 100 calls) fftw : 148.58s CPU 79.29s WALL ( 465632 calls) interpolate : 0.19s CPU 0.11s WALL ( 100 calls) Parallel routines fft_scatter : 129.36s CPU 68.66s WALL ( 466119 calls) PWSCF : 5m39.27s CPU 3m 5.69s WALL This run was terminated on: 22:27:42 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=