Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 5 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 72 processors 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 29 8 2335 1720 253 Max 37 30 9 2343 1750 261 Sum 2623 2153 601 168363 124903 18375 bravais-lattice index = 14 lattice parameter (alat) = 7.0014 a.u. unit-cell volume = 1686.1185 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 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)= 7.001435 celldm(2)= 2.089339 celldm(3)= 2.482591 celldm(4)= -0.271608 celldm(5)= 0.029492 celldm(6)= -0.176398 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.368554 2.056576 0.000000 ) a(3) = ( 0.073216 -0.671914 2.388813 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.179208 0.019757 ) b(2) = ( 0.000000 0.486245 0.136769 ) b(3) = ( 0.000000 0.000000 0.418618 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 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 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 Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 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= 43 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1395393), wk = 0.0238095 k( 3) = ( 0.0000000 0.1215613 0.0341922), wk = 0.0238095 k( 4) = ( 0.0000000 0.1215613 0.1737315), wk = 0.0238095 k( 5) = ( 0.0000000 0.1215613 -0.1053471), wk = 0.0238095 k( 6) = ( 0.0000000 -0.2431226 -0.0683843), wk = 0.0119048 k( 7) = ( 0.0000000 -0.2431226 0.0711550), wk = 0.0238095 k( 8) = ( 0.1428571 0.0256011 0.0028224), wk = 0.0238095 k( 9) = ( 0.1428571 0.0256011 0.1423617), wk = 0.0238095 k( 10) = ( 0.1428571 0.0256011 -0.1367168), wk = 0.0238095 k( 11) = ( 0.1428571 0.1471624 0.0370146), wk = 0.0238095 k( 12) = ( 0.1428571 0.1471624 0.1765539), wk = 0.0238095 k( 13) = ( 0.1428571 0.1471624 -0.1025247), wk = 0.0238095 k( 14) = ( 0.1428571 -0.2175215 -0.0655619), wk = 0.0238095 k( 15) = ( 0.1428571 -0.2175215 0.0739774), wk = 0.0238095 k( 16) = ( 0.1428571 -0.2175215 -0.2051012), wk = 0.0238095 k( 17) = ( 0.1428571 -0.0959602 -0.0313697), wk = 0.0238095 k( 18) = ( 0.1428571 -0.0959602 0.1081696), wk = 0.0238095 k( 19) = ( 0.1428571 -0.0959602 -0.1709090), wk = 0.0238095 k( 20) = ( 0.2857143 0.0512022 0.0056449), wk = 0.0238095 k( 21) = ( 0.2857143 0.0512022 0.1451842), wk = 0.0238095 k( 22) = ( 0.2857143 0.0512022 -0.1338944), wk = 0.0238095 k( 23) = ( 0.2857143 0.1727635 0.0398371), wk = 0.0238095 k( 24) = ( 0.2857143 0.1727635 0.1793764), wk = 0.0238095 k( 25) = ( 0.2857143 0.1727635 -0.0997022), wk = 0.0238095 k( 26) = ( 0.2857143 -0.1919204 -0.0627394), wk = 0.0238095 k( 27) = ( 0.2857143 -0.1919204 0.0767999), wk = 0.0238095 k( 28) = ( 0.2857143 -0.1919204 -0.2022787), wk = 0.0238095 k( 29) = ( 0.2857143 -0.0703591 -0.0285473), wk = 0.0238095 k( 30) = ( 0.2857143 -0.0703591 0.1109920), wk = 0.0238095 k( 31) = ( 0.2857143 -0.0703591 -0.1680866), wk = 0.0238095 k( 32) = ( 0.4285714 0.0768033 0.0084673), wk = 0.0238095 k( 33) = ( 0.4285714 0.0768033 0.1480066), wk = 0.0238095 k( 34) = ( 0.4285714 0.0768033 -0.1310719), wk = 0.0238095 k( 35) = ( 0.4285714 0.1983646 0.0426595), wk = 0.0238095 k( 36) = ( 0.4285714 0.1983646 0.1821988), wk = 0.0238095 k( 37) = ( 0.4285714 0.1983646 -0.0968798), wk = 0.0238095 k( 38) = ( 0.4285714 -0.1663192 -0.0599170), wk = 0.0238095 k( 39) = ( 0.4285714 -0.1663192 0.0796223), wk = 0.0238095 k( 40) = ( 0.4285714 -0.1663192 -0.1994563), wk = 0.0238095 k( 41) = ( 0.4285714 -0.0447580 -0.0257248), wk = 0.0238095 k( 42) = ( 0.4285714 -0.0447580 0.1138145), wk = 0.0238095 k( 43) = ( 0.4285714 -0.0447580 -0.1652641), wk = 0.0238095 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0238095 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0238095 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0238095 k( 9) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0238095 k( 10) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0238095 k( 11) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0238095 k( 13) = ( 0.1428571 0.2500000 -0.3333333), wk = 0.0238095 k( 14) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 15) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0238095 k( 16) = ( 0.1428571 -0.5000000 -0.3333333), wk = 0.0238095 k( 17) = ( 0.1428571 -0.2500000 0.0000000), wk = 0.0238095 k( 18) = ( 0.1428571 -0.2500000 0.3333333), wk = 0.0238095 k( 19) = ( 0.1428571 -0.2500000 -0.3333333), wk = 0.0238095 k( 20) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0238095 k( 21) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0238095 k( 22) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0238095 k( 23) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0238095 k( 25) = ( 0.2857143 0.2500000 -0.3333333), wk = 0.0238095 k( 26) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 27) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0238095 k( 28) = ( 0.2857143 -0.5000000 -0.3333333), wk = 0.0238095 k( 29) = ( 0.2857143 -0.2500000 -0.0000000), wk = 0.0238095 k( 30) = ( 0.2857143 -0.2500000 0.3333333), wk = 0.0238095 k( 31) = ( 0.2857143 -0.2500000 -0.3333333), wk = 0.0238095 k( 32) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0238095 k( 33) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0238095 k( 34) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0238095 k( 35) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0238095 k( 36) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0238095 k( 37) = ( 0.4285714 0.2500000 -0.3333333), wk = 0.0238095 k( 38) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 39) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0238095 k( 40) = ( 0.4285714 -0.5000000 -0.3333333), wk = 0.0238095 k( 41) = ( 0.4285714 -0.2500000 0.0000000), wk = 0.0238095 k( 42) = ( 0.4285714 -0.2500000 0.3333333), wk = 0.0238095 k( 43) = ( 0.4285714 -0.2500000 -0.3333333), wk = 0.0238095 Dense grid: 168363 G-vectors FFT dimensions: ( 45, 90, 108) Smooth grid: 124903 G-vectors FFT dimensions: ( 40, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 436, 96) NL pseudopotentials 0.75 Mb ( 218, 224) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2338) G-vector shells 0.02 Mb ( 2338) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 436, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.66 Mb ( 224, 2, 96) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 79.98704, renormalised to 80.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 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 29.6 secs total energy = -415.69648712 Ry Harris-Foulkes estimate = -417.59725198 Ry estimated scf accuracy < 2.73796257 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 51.0 secs total energy = -415.34860863 Ry Harris-Foulkes estimate = -417.63402921 Ry estimated scf accuracy < 5.35864033 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 70.3 secs total energy = -416.50501538 Ry Harris-Foulkes estimate = -416.85645316 Ry estimated scf accuracy < 1.00525290 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 86.5 secs total energy = -416.65015404 Ry Harris-Foulkes estimate = -416.65976547 Ry estimated scf accuracy < 0.01767681 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 4.3 total cpu time spent up to now is 110.7 secs total energy = -416.65614744 Ry Harris-Foulkes estimate = -416.66253011 Ry estimated scf accuracy < 0.01615223 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 2.3 total cpu time spent up to now is 127.5 secs total energy = -416.65890907 Ry Harris-Foulkes estimate = -416.65924760 Ry estimated scf accuracy < 0.00071563 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 4.0 total cpu time spent up to now is 149.6 secs total energy = -416.65908978 Ry Harris-Foulkes estimate = -416.65916107 Ry estimated scf accuracy < 0.00014956 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.1 total cpu time spent up to now is 167.2 secs total energy = -416.65912141 Ry Harris-Foulkes estimate = -416.65912318 Ry estimated scf accuracy < 0.00000397 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 187.4 secs total energy = -416.65912234 Ry Harris-Foulkes estimate = -416.65912400 Ry estimated scf accuracy < 0.00000433 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 2.0 total cpu time spent up to now is 204.2 secs total energy = -416.65912315 Ry Harris-Foulkes estimate = -416.65912318 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 223.9 secs total energy = -416.65912318 Ry Harris-Foulkes estimate = -416.65912318 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 243.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15599 PWs) bands (ev): -48.8084 -48.8084 -48.8076 -48.8076 -20.8662 -20.8662 -20.8606 -20.8606 -20.6975 -20.6975 -20.6918 -20.6918 -20.6739 -20.6739 -20.6673 -20.6673 -17.1188 -17.1188 -17.0370 -17.0370 -16.7400 -16.7400 -16.7241 -16.7241 -16.5458 -16.5458 -16.5353 -16.5353 -13.8933 -13.8933 -13.8872 -13.8872 -8.6067 -8.6067 -8.5717 -8.5717 -8.4772 -8.4772 -8.4386 -8.4386 -4.2591 -4.2591 -3.7690 -3.7690 -3.5687 -3.5687 -3.5645 -3.5645 -3.5499 -3.5499 -3.3237 -3.3237 -3.1798 -3.1798 -3.0200 -3.0200 -2.7033 -2.7033 -2.6968 -2.6968 -2.5357 -2.5357 -2.4255 -2.4255 -2.4198 -2.4198 -2.3272 -2.3272 -2.1947 -2.1947 -2.1858 -2.1858 -2.1039 -2.1039 -2.0475 -2.0475 0.8114 0.8114 0.9291 0.9291 4.6274 4.6274 4.7246 4.7246 5.0770 5.0770 5.0939 5.0939 5.5209 5.5209 5.6695 5.6695 5.7243 5.7243 6.3005 6.3005 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1395 ( 15588 PWs) bands (ev): -48.8084 -48.8084 -48.8076 -48.8076 -20.8662 -20.8662 -20.8606 -20.8606 -20.6975 -20.6975 -20.6918 -20.6918 -20.6739 -20.6739 -20.6673 -20.6673 -17.0981 -17.0981 -17.0570 -17.0570 -16.7403 -16.7403 -16.7246 -16.7246 -16.5450 -16.5450 -16.5373 -16.5373 -13.8932 -13.8932 -13.8855 -13.8855 -8.6008 -8.6008 -8.5830 -8.5830 -8.4684 -8.4684 -8.4433 -8.4433 -4.2464 -4.2464 -3.7954 -3.7954 -3.7018 -3.7018 -3.5811 -3.5811 -3.3073 -3.3073 -3.2649 -3.2649 -3.2017 -3.2017 -3.0606 -3.0606 -2.8740 -2.8740 -2.7404 -2.7404 -2.4520 -2.4520 -2.4290 -2.4290 -2.3940 -2.3940 -2.2629 -2.2629 -2.2153 -2.2153 -2.1925 -2.1925 -2.1221 -2.1221 -2.0281 -2.0281 0.8334 0.8334 0.9035 0.9035 4.6097 4.6097 4.7050 4.7050 5.0913 5.0913 5.1353 5.1353 5.6448 5.6448 5.6688 5.6688 5.8828 5.8828 6.2731 6.2731 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 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 0.0000 0.0000 k = 0.0000 0.1216 0.0342 ( 15612 PWs) bands (ev): -48.8084 -48.8084 -48.8076 -48.8076 -20.8662 -20.8662 -20.8606 -20.8606 -20.6975 -20.6975 -20.6919 -20.6919 -20.6739 -20.6739 -20.6673 -20.6673 -17.0996 -17.0996 -17.0390 -17.0390 -16.7597 -16.7597 -16.7316 -16.7316 -16.5462 -16.5462 -16.5282 -16.5282 -13.8920 -13.8920 -13.8830 -13.8830 -8.6080 -8.6080 -8.5784 -8.5784 -8.4692 -8.4692 -8.4422 -8.4422 -4.2411 -4.2411 -3.8368 -3.8368 -3.6589 -3.6589 -3.5350 -3.5350 -3.4672 -3.4672 -3.2542 -3.2542 -3.1700 -3.1700 -3.0025 -3.0025 -2.8952 -2.8952 -2.5439 -2.5439 -2.5022 -2.5022 -2.4608 -2.4608 -2.4156 -2.4156 -2.3631 -2.3631 -2.2177 -2.2177 -2.1642 -2.1642 -2.0932 -2.0932 -2.0460 -2.0460 0.8114 0.8114 0.9029 0.9029 4.6349 4.6349 4.7941 4.7941 4.9984 4.9984 5.1428 5.1428 5.6117 5.6117 5.6966 5.6966 5.8767 5.8767 6.2733 6.2733 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 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 0.0000 0.0000 k = 0.0000 0.1216 0.1737 ( 15593 PWs) bands (ev): -48.8084 -48.8084 -48.8076 -48.8076 -20.8662 -20.8662 -20.8606 -20.8606 -20.6975 -20.6975 -20.6919 -20.6919 -20.6739 -20.6739 -20.6673 -20.6673 -17.0731 -17.0731 -17.0630 -17.0630 -16.7645 -16.7645 -16.7294 -16.7294 -16.5461 -16.5461 -16.5294 -16.5294 -13.8931 -13.8931 -13.8800 -13.8800 -8.6049 -8.6049 -8.5858 -8.5858 -8.4602 -8.4602 -8.4482 -8.4482 -4.2396 -4.2396 -3.8755 -3.8755 -3.6848 -3.6848 -3.5446 -3.5446 -3.3107 -3.3107 -3.2502 -3.2502 -3.1442 -3.1442 -3.0395 -3.0395 -2.9498 -2.9498 -2.7073 -2.7073 -2.4678 -2.4678 -2.4402 -2.4402 -2.3733 -2.3733 -2.3134 -2.3134 -2.2555 -2.2555 -2.1499 -2.1499 -2.0850 -2.0850 -2.0311 -2.0311 0.8193 0.8193 0.8917 0.8917 4.6068 4.6068 4.7938 4.7938 5.0117 5.0117 5.1846 5.1846 5.6140 5.6140 5.7567 5.7567 6.1098 6.1098 6.2648 6.2648 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 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 0.0000 0.0000 k = 0.0000 0.1216-0.1053 ( 15594 PWs) bands (ev): -48.8084 -48.8084 -48.8076 -48.8076 -20.8662 -20.8662 -20.8606 -20.8606 -20.6975 -20.6975 -20.6919 -20.6919 -20.6739 -20.6739 -20.6673 -20.6673 -17.0934 -17.0934 -17.0413 -17.0413 -16.7626 -16.7626 -16.7304 -16.7304 -16.5526 -16.5526 -16.5255 -16.5255 -13.8891 -13.8891 -13.8838 -13.8838 -8.5993 -8.5993 -8.5888 -8.5888 -8.4685 -8.4685 -8.4426 -8.4426 -4.2381 -4.2381 -3.9174 -3.9174 -3.6182 -3.6182 -3.5400 -3.5400 -3.4124 -3.4124 -3.2636 -3.2636 -3.1246 -3.1246 -3.0058 -3.0058 -2.7704 -2.7704 -2.6986 -2.6986 -2.6147 -2.6147 -2.4526 -2.4526 -2.3896 -2.3896 -2.3697 -2.3697 -2.1963 -2.1963 -2.1319 -2.1319 -2.0956 -2.0956 -2.0255 -2.0255 0.8414 0.8414 0.8724 0.8724 4.6878 4.6878 4.7479 4.7479 4.9409 4.9409 5.1106 5.1106 5.6631 5.6631 5.7449 5.7449 5.9934 5.9934 6.2565 6.2565 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 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 0.0000 0.0000 k = 0.0000-0.2431-0.0684 ( 15586 PWs) bands (ev): -48.8084 -48.8084 -48.8076 -48.8076 -20.8662 -20.8662 -20.8607 -20.8607 -20.6975 -20.6975 -20.6919 -20.6919 -20.6738 -20.6738 -20.6673 -20.6673 -17.0661 -17.0661 -17.0545 -17.0545 -16.7786 -16.7786 -16.7400 -16.7400 -16.5453 -16.5453 -16.5232 -16.5232 -13.8904 -13.8904 -13.8792 -13.8792 -8.6078 -8.6078 -8.5864 -8.5864 -8.4563 -8.4563 -8.4510 -8.4510 -4.2263 -4.2263 -3.8891 -3.8891 -3.6708 -3.6708 -3.5201 -3.5201 -3.4015 -3.4015 -3.3052 -3.3052 -3.1446 -3.1446 -3.0650 -3.0650 -2.7186 -2.7186 -2.6737 -2.6737 -2.5495 -2.5495 -2.4737 -2.4737 -2.3611 -2.3611 -2.2977 -2.2977 -2.2823 -2.2823 -2.1524 -2.1524 -2.0838 -2.0838 -2.0446 -2.0446 0.8169 0.8169 0.8711 0.8711 4.6314 4.6314 4.8888 4.8888 4.9513 4.9513 5.1789 5.1789 5.6633 5.6633 5.7177 5.7177 6.1222 6.1222 6.2237 6.2237 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 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 0.0000 0.0000 k = 0.0000-0.2431 0.0712 ( 15592 PWs) bands (ev): -48.8084 -48.8084 -48.8076 -48.8076 -20.8662 -20.8662 -20.8606 -20.8606 -20.6975 -20.6975 -20.6919 -20.6919 -20.6739 -20.6739 -20.6672 -20.6672 -17.0728 -17.0728 -17.0413 -17.0413 -16.7834 -16.7834 -16.7395 -16.7395 -16.5513 -16.5513 -16.5205 -16.5205 -13.8896 -13.8896 -13.8778 -13.8778 -8.6034 -8.6034 -8.5917 -8.5917 -8.4587 -8.4587 -8.4490 -8.4490 -4.2288 -4.2288 -3.9709 -3.9709 -3.6004 -3.6004 -3.5260 -3.5260 -3.3858 -3.3858 -3.3051 -3.3051 -3.0813 -3.0813 -2.9789 -2.9789 -2.7988 -2.7988 -2.6868 -2.6868 -2.5770 -2.5770 -2.4731 -2.4731 -2.4649 -2.4649 -2.3757 -2.3757 -2.1880 -2.1880 -2.1211 -2.1211 -2.0657 -2.0657 -2.0295 -2.0295 0.8282 0.8282 0.8597 0.8597 4.6899 4.6899 4.8393 4.8393 4.8958 4.8958 5.1296 5.1296 5.6416 5.6416 5.8078 5.8078 6.1940 6.1940 6.2647 6.2647 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 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 0.0000 0.0000 k = 0.1429 0.0256 0.0028 ( 15623 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8617 -20.8617 -20.6974 -20.6974 -20.6927 -20.6927 -20.6762 -20.6762 -20.6698 -20.6698 -17.0952 -17.0952 -17.0206 -17.0206 -16.7321 -16.7321 -16.7177 -16.7177 -16.5357 -16.5357 -16.5254 -16.5254 -13.8805 -13.8805 -13.8746 -13.8746 -8.5984 -8.5984 -8.5657 -8.5657 -8.4730 -8.4730 -8.4373 -8.4373 -4.2235 -4.2235 -3.9395 -3.9395 -3.7707 -3.7707 -3.5313 -3.5313 -3.5094 -3.5094 -3.3570 -3.3570 -3.1936 -3.1936 -3.0217 -3.0217 -2.7253 -2.7253 -2.6650 -2.6650 -2.5482 -2.5482 -2.5157 -2.5157 -2.5006 -2.5006 -2.3739 -2.3739 -2.2528 -2.2528 -2.2239 -2.2239 -2.1524 -2.1524 -2.1001 -2.1001 0.7379 0.7379 0.8703 0.8703 4.6387 4.6387 4.7367 4.7367 5.0516 5.0516 5.1402 5.1402 5.6231 5.6231 5.7831 5.7831 5.8989 5.8989 6.2219 6.2219 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 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 0.0000 0.0000 k = 0.1429 0.0256 0.1424 ( 15585 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8616 -20.8616 -20.6973 -20.6973 -20.6926 -20.6926 -20.6761 -20.6761 -20.6698 -20.6698 -17.0765 -17.0765 -17.0380 -17.0380 -16.7323 -16.7323 -16.7182 -16.7182 -16.5333 -16.5333 -16.5295 -16.5295 -13.8811 -13.8811 -13.8722 -13.8722 -8.5918 -8.5918 -8.5766 -8.5766 -8.4678 -8.4678 -8.4395 -8.4395 -4.2127 -4.2127 -3.8823 -3.8823 -3.8519 -3.8519 -3.6790 -3.6790 -3.3234 -3.3234 -3.2964 -3.2964 -3.1926 -3.1926 -3.0488 -3.0488 -2.8553 -2.8553 -2.7047 -2.7047 -2.5414 -2.5414 -2.5019 -2.5019 -2.4357 -2.4357 -2.3216 -2.3216 -2.2642 -2.2642 -2.2320 -2.2320 -2.1635 -2.1635 -2.0910 -2.0910 0.7670 0.7670 0.8370 0.8370 4.6505 4.6505 4.7051 4.7051 5.0468 5.0468 5.1743 5.1743 5.6260 5.6260 5.7848 5.7848 6.0805 6.0805 6.1758 6.1758 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 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 0.0000 0.0000 k = 0.1429 0.0256-0.1367 ( 15601 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8616 -20.8616 -20.6974 -20.6974 -20.6926 -20.6926 -20.6762 -20.6762 -20.6698 -20.6698 -17.0756 -17.0756 -17.0391 -17.0391 -16.7324 -16.7324 -16.7179 -16.7179 -16.5366 -16.5366 -16.5263 -16.5263 -13.8791 -13.8791 -13.8742 -13.8742 -8.5937 -8.5937 -8.5753 -8.5753 -8.4633 -8.4633 -8.4434 -8.4434 -4.2072 -4.2072 -3.9503 -3.9503 -3.8078 -3.8078 -3.6646 -3.6646 -3.3138 -3.3138 -3.2290 -3.2290 -3.2117 -3.2117 -3.0635 -3.0635 -2.8745 -2.8745 -2.7490 -2.7490 -2.5482 -2.5482 -2.5013 -2.5013 -2.4346 -2.4346 -2.3142 -2.3142 -2.2820 -2.2820 -2.1827 -2.1827 -2.1608 -2.1608 -2.1053 -2.1053 0.7634 0.7634 0.8448 0.8448 4.6021 4.6021 4.7139 4.7139 5.0871 5.0871 5.1843 5.1843 5.6394 5.6394 5.7789 5.7789 6.1380 6.1380 6.1469 6.1469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.1472 0.0370 ( 15609 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8617 -20.8617 -20.6974 -20.6974 -20.6927 -20.6927 -20.6762 -20.6762 -20.6698 -20.6698 -17.0758 -17.0758 -17.0236 -17.0236 -16.7511 -16.7511 -16.7240 -16.7240 -16.5362 -16.5362 -16.5189 -16.5189 -13.8805 -13.8805 -13.8698 -13.8698 -8.5999 -8.5999 -8.5712 -8.5712 -8.4678 -8.4678 -8.4386 -8.4386 -4.2326 -4.2326 -3.9193 -3.9193 -3.7946 -3.7946 -3.6267 -3.6267 -3.4556 -3.4556 -3.2515 -3.2515 -3.1793 -3.1793 -2.9995 -2.9995 -2.8786 -2.8786 -2.6026 -2.6026 -2.5533 -2.5533 -2.5236 -2.5236 -2.4686 -2.4686 -2.3692 -2.3692 -2.2626 -2.2626 -2.2172 -2.2172 -2.1726 -2.1726 -2.0945 -2.0945 0.7504 0.7504 0.8320 0.8320 4.6615 4.6615 4.8262 4.8262 5.0204 5.0204 5.1177 5.1177 5.5969 5.5969 5.8475 5.8475 6.0836 6.0836 6.2180 6.2180 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 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 0.0000 0.0000 k = 0.1429 0.1472 0.1766 ( 15607 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8617 -20.8617 -20.6974 -20.6974 -20.6927 -20.6927 -20.6762 -20.6762 -20.6698 -20.6698 -17.0532 -17.0532 -17.0434 -17.0434 -16.7550 -16.7550 -16.7221 -16.7221 -16.5374 -16.5374 -16.5197 -16.5197 -13.8804 -13.8804 -13.8680 -13.8680 -8.5956 -8.5956 -8.5793 -8.5793 -8.4595 -8.4595 -8.4441 -8.4441 -4.2272 -4.2272 -3.9608 -3.9608 -3.8079 -3.8079 -3.6231 -3.6231 -3.3344 -3.3344 -3.2313 -3.2313 -3.1746 -3.1746 -3.0496 -3.0496 -2.9259 -2.9259 -2.6969 -2.6969 -2.5937 -2.5937 -2.4912 -2.4912 -2.3946 -2.3946 -2.3414 -2.3414 -2.2654 -2.2654 -2.2230 -2.2230 -2.1607 -2.1607 -2.0985 -2.0985 0.7655 0.7655 0.8208 0.8208 4.6482 4.6482 4.8003 4.8003 5.0350 5.0350 5.1614 5.1614 5.5998 5.5998 5.8645 5.8645 6.1181 6.1181 6.1822 6.1822 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 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 0.0000 0.0000 k = 0.1429 0.1472-0.1025 ( 15592 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8616 -20.8616 -20.6974 -20.6974 -20.6927 -20.6927 -20.6762 -20.6762 -20.6698 -20.6698 -17.0703 -17.0703 -17.0250 -17.0250 -16.7537 -16.7537 -16.7231 -16.7231 -16.5429 -16.5429 -16.5160 -16.5160 -13.8771 -13.8771 -13.8711 -13.8711 -8.5930 -8.5930 -8.5803 -8.5803 -8.4636 -8.4636 -8.4419 -8.4419 -4.2182 -4.2182 -4.0086 -4.0086 -3.7609 -3.7609 -3.6251 -3.6251 -3.4037 -3.4037 -3.2590 -3.2590 -3.1089 -3.1089 -3.0214 -3.0214 -2.7995 -2.7995 -2.6994 -2.6994 -2.6141 -2.6141 -2.5494 -2.5494 -2.5118 -2.5118 -2.3472 -2.3472 -2.2438 -2.2438 -2.2008 -2.2008 -2.1484 -2.1484 -2.0799 -2.0799 0.7774 0.7774 0.8064 0.8064 4.6929 4.6929 4.7599 4.7599 4.9994 4.9994 5.1298 5.1298 5.6271 5.6271 5.8557 5.8557 6.1364 6.1364 6.2391 6.2391 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 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 0.0000 0.0000 k = 0.1429-0.2175-0.0656 ( 15615 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8617 -20.8617 -20.6974 -20.6974 -20.6927 -20.6927 -20.6762 -20.6762 -20.6698 -20.6698 -17.0496 -17.0496 -17.0383 -17.0383 -16.7640 -16.7640 -16.7293 -16.7293 -16.5356 -16.5356 -16.5153 -16.5153 -13.8781 -13.8781 -13.8677 -13.8677 -8.6001 -8.6001 -8.5797 -8.5797 -8.4544 -8.4544 -8.4472 -8.4472 -4.2082 -4.2082 -3.9285 -3.9285 -3.8243 -3.8243 -3.6740 -3.6740 -3.3840 -3.3840 -3.3045 -3.3045 -3.1302 -3.1302 -3.0820 -3.0820 -2.7175 -2.7175 -2.6945 -2.6945 -2.5595 -2.5595 -2.5454 -2.5454 -2.4396 -2.4396 -2.3398 -2.3398 -2.2837 -2.2837 -2.2222 -2.2222 -2.1677 -2.1677 -2.0850 -2.0850 0.7520 0.7520 0.8226 0.8226 4.6575 4.6575 4.8727 4.8727 4.9650 4.9650 5.1739 5.1739 5.6684 5.6684 5.8052 5.8052 6.1367 6.1367 6.2084 6.2084 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 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 0.0000 0.0000 k = 0.1429-0.2175 0.0740 ( 15598 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8617 -20.8617 -20.6974 -20.6974 -20.6927 -20.6927 -20.6762 -20.6762 -20.6698 -20.6698 -17.0570 -17.0570 -17.0250 -17.0250 -16.7678 -16.7678 -16.7289 -16.7289 -16.5417 -16.5417 -16.5130 -16.5130 -13.8773 -13.8773 -13.8664 -13.8664 -8.5942 -8.5942 -8.5867 -8.5867 -8.4539 -8.4539 -8.4478 -8.4478 -4.1898 -4.1898 -4.0337 -4.0337 -3.7877 -3.7877 -3.6346 -3.6346 -3.3819 -3.3819 -3.3137 -3.3137 -3.0953 -3.0953 -3.0025 -3.0025 -2.7636 -2.7636 -2.6829 -2.6829 -2.6030 -2.6030 -2.5278 -2.5278 -2.5061 -2.5061 -2.4062 -2.4062 -2.2292 -2.2292 -2.2114 -2.2114 -2.1504 -2.1504 -2.0695 -2.0695 0.7804 0.7804 0.7955 0.7955 4.7031 4.7031 4.8313 4.8313 4.9169 4.9169 5.1676 5.1676 5.6414 5.6414 5.8589 5.8589 6.1369 6.1369 6.2561 6.2561 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 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 0.0000 0.0000 k = 0.1429-0.2175-0.2051 ( 15583 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8617 -20.8617 -20.6974 -20.6974 -20.6927 -20.6927 -20.6761 -20.6761 -20.6698 -20.6698 -17.0541 -17.0541 -17.0277 -17.0277 -16.7685 -16.7685 -16.7288 -16.7288 -16.5410 -16.5410 -16.5132 -16.5132 -13.8779 -13.8779 -13.8658 -13.8658 -8.5980 -8.5980 -8.5829 -8.5829 -8.4564 -8.4564 -8.4454 -8.4454 -4.2007 -4.2007 -3.9846 -3.9846 -3.8066 -3.8066 -3.6994 -3.6994 -3.3694 -3.3694 -3.2958 -3.2958 -3.0421 -3.0421 -2.9870 -2.9870 -2.7972 -2.7972 -2.7086 -2.7086 -2.5962 -2.5962 -2.5733 -2.5733 -2.4732 -2.4732 -2.4034 -2.4034 -2.2580 -2.2580 -2.2024 -2.2024 -2.1308 -2.1308 -2.0563 -2.0563 0.7557 0.7557 0.8116 0.8116 4.7138 4.7138 4.8416 4.8416 4.8923 4.8923 5.1637 5.1637 5.6267 5.6267 5.8426 5.8426 6.1286 6.1286 6.2567 6.2567 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 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 0.0000 0.0000 k = 0.1429-0.0960-0.0314 ( 15592 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8616 -20.8616 -20.6974 -20.6974 -20.6926 -20.6926 -20.6761 -20.6761 -20.6698 -20.6698 -17.0812 -17.0812 -17.0236 -17.0236 -16.7460 -16.7460 -16.7220 -16.7220 -16.5360 -16.5360 -16.5203 -16.5203 -13.8779 -13.8779 -13.8727 -13.8727 -8.5998 -8.5998 -8.5733 -8.5733 -8.4629 -8.4629 -8.4423 -8.4423 -4.1886 -4.1886 -3.9705 -3.9705 -3.7774 -3.7774 -3.6542 -3.6542 -3.4733 -3.4733 -3.2708 -3.2708 -3.1531 -3.1531 -3.0138 -3.0138 -2.8761 -2.8761 -2.5800 -2.5800 -2.5523 -2.5523 -2.5003 -2.5003 -2.4523 -2.4523 -2.3920 -2.3920 -2.2552 -2.2552 -2.2284 -2.2284 -2.1757 -2.1757 -2.0796 -2.0796 0.7373 0.7373 0.8635 0.8635 4.6483 4.6483 4.7584 4.7584 4.9985 4.9985 5.1874 5.1874 5.7176 5.7176 5.7329 5.7329 6.0057 6.0057 6.2177 6.2177 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 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 0.0000 0.0000 k = 0.1429-0.0960 0.1082 ( 15591 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8616 -20.8616 -20.6974 -20.6974 -20.6926 -20.6926 -20.6762 -20.6762 -20.6698 -20.6698 -17.0754 -17.0754 -17.0255 -17.0255 -16.7484 -16.7484 -16.7210 -16.7210 -16.5415 -16.5415 -16.5186 -16.5186 -13.8776 -13.8776 -13.8709 -13.8709 -8.5907 -8.5907 -8.5837 -8.5837 -8.4655 -8.4655 -8.4398 -8.4398 -4.1802 -4.1802 -3.9655 -3.9655 -3.8155 -3.8155 -3.7083 -3.7083 -3.4147 -3.4147 -3.2825 -3.2825 -3.1149 -3.1149 -2.9880 -2.9880 -2.7509 -2.7509 -2.6924 -2.6924 -2.6057 -2.6057 -2.5285 -2.5285 -2.4858 -2.4858 -2.3459 -2.3459 -2.2778 -2.2778 -2.2231 -2.2231 -2.1474 -2.1474 -2.0611 -2.0611 0.7724 0.7724 0.8214 0.8214 4.6964 4.6964 4.7775 4.7775 4.8826 4.8826 5.1809 5.1809 5.6868 5.6868 5.7737 5.7737 6.1117 6.1117 6.2121 6.2121 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 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 0.0000 0.0000 k = 0.1429-0.0960-0.1709 ( 15600 PWs) bands (ev): -48.8082 -48.8082 -48.8075 -48.8075 -20.8667 -20.8667 -20.8617 -20.8617 -20.6973 -20.6973 -20.6927 -20.6927 -20.6761 -20.6761 -20.6698 -20.6698 -17.0554 -17.0554 -17.0469 -17.0469 -16.7498 -16.7498 -16.7205 -16.7205 -16.5353 -16.5353 -16.5225 -16.5225 -13.8802 -13.8802 -13.8685 -13.8685 -8.5984 -8.5984 -8.5781 -8.5781 -8.4571 -8.4571 -8.4460 -8.4460 -4.1835 -4.1835 -3.9165 -3.9165 -3.8361 -3.8361 -3.7719 -3.7719 -3.3057 -3.3057 -3.2727 -3.2727 -3.1050 -3.1050 -3.0023 -3.0023 -2.9239 -2.9239 -2.7436 -2.7436 -2.5791 -2.5791 -2.4595 -2.4595 -2.4343 -2.4343 -2.3024 -2.3024 -2.2854 -2.2854 -2.2572 -2.2572 -2.1400 -2.1400 -2.0666 -2.0666 0.7482 0.7482 0.8437 0.8437 4.6058 4.6058 4.7726 4.7726 5.0067 5.0067 5.2265 5.2265 5.6626 5.6626 5.7469 5.7469 6.1254 6.1254 6.2907 6.2907 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 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 0.0000 0.0000 k = 0.2857 0.0512 0.0056 ( 15620 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8681 -20.8681 -20.8647 -20.8647 -20.6985 -20.6985 -20.6959 -20.6959 -20.6791 -20.6791 -20.6738 -20.6738 -17.0392 -17.0392 -16.9852 -16.9852 -16.7138 -16.7138 -16.7037 -16.7037 -16.5127 -16.5127 -16.5032 -16.5032 -13.8516 -13.8516 -13.8458 -13.8458 -8.5813 -8.5813 -8.5578 -8.5578 -8.4596 -8.4596 -8.4342 -8.4342 -4.3525 -4.3525 -4.3378 -4.3378 -3.9335 -3.9335 -3.4752 -3.4752 -3.3709 -3.3709 -3.3607 -3.3607 -3.2211 -3.2211 -3.0327 -3.0327 -2.8125 -2.8125 -2.7904 -2.7904 -2.7143 -2.7143 -2.6125 -2.6125 -2.5674 -2.5674 -2.4880 -2.4880 -2.3922 -2.3922 -2.3304 -2.3304 -2.1601 -2.1601 -2.1427 -2.1427 0.5617 0.5617 0.6980 0.6980 4.6538 4.6538 4.7524 4.7524 5.0172 5.0172 5.1992 5.1992 5.5548 5.5548 5.7917 5.7917 6.0238 6.0238 6.0816 6.0816 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 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 0.0000 0.0000 k = 0.2857 0.0512 0.1452 ( 15594 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8681 -20.8681 -20.8646 -20.8646 -20.6985 -20.6985 -20.6958 -20.6958 -20.6791 -20.6791 -20.6738 -20.6738 -17.0257 -17.0257 -16.9962 -16.9962 -16.7140 -16.7140 -16.7039 -16.7039 -16.5098 -16.5098 -16.5093 -16.5093 -13.8520 -13.8520 -13.8435 -13.8435 -8.5766 -8.5766 -8.5641 -8.5641 -8.4598 -8.4598 -8.4335 -8.4335 -4.3831 -4.3831 -4.2912 -4.2912 -3.9587 -3.9587 -3.5527 -3.5527 -3.3507 -3.3507 -3.3160 -3.3160 -3.1551 -3.1551 -3.0322 -3.0322 -2.8472 -2.8472 -2.8069 -2.8069 -2.7171 -2.7171 -2.6334 -2.6334 -2.5722 -2.5722 -2.4565 -2.4565 -2.3978 -2.3978 -2.3179 -2.3179 -2.1613 -2.1613 -2.1399 -2.1399 0.5988 0.5988 0.6586 0.6586 4.6787 4.6787 4.7018 4.7018 5.0133 5.0133 5.2304 5.2304 5.5500 5.5500 5.7841 5.7841 5.9694 5.9694 6.1009 6.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857 0.0512-0.1339 ( 15612 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8681 -20.8681 -20.8646 -20.8646 -20.6986 -20.6986 -20.6958 -20.6958 -20.6791 -20.6791 -20.6738 -20.6738 -17.0235 -17.0235 -16.9985 -16.9985 -16.7141 -16.7141 -16.7037 -16.7037 -16.5147 -16.5147 -16.5045 -16.5045 -13.8490 -13.8490 -13.8465 -13.8465 -8.5779 -8.5779 -8.5639 -8.5639 -8.4519 -8.4519 -8.4404 -8.4404 -4.3810 -4.3810 -4.3055 -4.3055 -3.9529 -3.9529 -3.5626 -3.5626 -3.3555 -3.3555 -3.2296 -3.2296 -3.1550 -3.1550 -3.0276 -3.0276 -2.8944 -2.8944 -2.7879 -2.7879 -2.7641 -2.7641 -2.6673 -2.6673 -2.5520 -2.5520 -2.4795 -2.4795 -2.3801 -2.3801 -2.3081 -2.3081 -2.1642 -2.1642 -2.1286 -2.1286 0.5870 0.5870 0.6805 0.6805 4.6179 4.6179 4.7177 4.7177 5.0604 5.0604 5.2382 5.2382 5.5908 5.5908 5.7925 5.7925 5.9524 5.9524 6.0716 6.0716 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 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 0.0000 0.0000 k = 0.2857 0.1728 0.0398 ( 15631 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8682 -20.8682 -20.8647 -20.8647 -20.6986 -20.6986 -20.6959 -20.6959 -20.6791 -20.6791 -20.6738 -20.6738 -17.0257 -17.0257 -16.9902 -16.9902 -16.7255 -16.7255 -16.7053 -16.7053 -16.5136 -16.5136 -16.4993 -16.4993 -13.8524 -13.8524 -13.8420 -13.8420 -8.5832 -8.5832 -8.5615 -8.5615 -8.4581 -8.4581 -8.4325 -8.4325 -4.4027 -4.4027 -4.2922 -4.2922 -3.9037 -3.9037 -3.6035 -3.6035 -3.3677 -3.3677 -3.2659 -3.2659 -3.1614 -3.1614 -3.0203 -3.0203 -2.8622 -2.8622 -2.7981 -2.7981 -2.7607 -2.7607 -2.6324 -2.6324 -2.5314 -2.5314 -2.4327 -2.4327 -2.3679 -2.3679 -2.3393 -2.3393 -2.2333 -2.2333 -2.1182 -2.1182 0.5923 0.5923 0.6571 0.6571 4.6794 4.6794 4.8367 4.8367 5.0307 5.0307 5.1075 5.1075 5.5466 5.5466 5.8303 5.8303 5.9872 5.9872 6.0865 6.0865 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 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 0.0000 0.0000 k = 0.2857 0.1728 0.1794 ( 15633 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8682 -20.8682 -20.8647 -20.8647 -20.6986 -20.6986 -20.6959 -20.6959 -20.6791 -20.6791 -20.6739 -20.6739 -17.0106 -17.0106 -17.0018 -17.0018 -16.7275 -16.7275 -16.7044 -16.7044 -16.5160 -16.5160 -16.5004 -16.5004 -13.8514 -13.8514 -13.8412 -13.8412 -8.5791 -8.5791 -8.5678 -8.5678 -8.4533 -8.4533 -8.4361 -8.4361 -4.4103 -4.4103 -4.2845 -4.2845 -3.9346 -3.9346 -3.5812 -3.5812 -3.3286 -3.3286 -3.2188 -3.2188 -3.1999 -3.1999 -3.0444 -3.0444 -2.8870 -2.8870 -2.8146 -2.8146 -2.7623 -2.7623 -2.6020 -2.6020 -2.5304 -2.5304 -2.4309 -2.4309 -2.3780 -2.3780 -2.3228 -2.3228 -2.2346 -2.2346 -2.1314 -2.1314 0.6116 0.6116 0.6485 0.6485 4.6809 4.6809 4.7936 4.7936 5.0139 5.0139 5.1674 5.1674 5.5635 5.5635 5.8397 5.8397 5.9977 5.9977 6.0330 6.0330 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 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 0.0000 0.0000 k = 0.2857 0.1728-0.0997 ( 15629 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8682 -20.8682 -20.8647 -20.8647 -20.6986 -20.6986 -20.6959 -20.6959 -20.6791 -20.6791 -20.6738 -20.6738 -17.0216 -17.0216 -16.9900 -16.9900 -16.7273 -16.7273 -16.7048 -16.7048 -16.5196 -16.5196 -16.4975 -16.4975 -13.8501 -13.8501 -13.8424 -13.8424 -8.5788 -8.5788 -8.5681 -8.5681 -8.4513 -8.4513 -8.4382 -8.4382 -4.3597 -4.3597 -4.3433 -4.3433 -3.9144 -3.9144 -3.6154 -3.6154 -3.3573 -3.3573 -3.2608 -3.2608 -3.0927 -3.0927 -3.0178 -3.0178 -2.8824 -2.8824 -2.8360 -2.8360 -2.7489 -2.7489 -2.6266 -2.6266 -2.5077 -2.5077 -2.4813 -2.4813 -2.4186 -2.4186 -2.3049 -2.3049 -2.2182 -2.2182 -2.1042 -2.1042 0.6070 0.6070 0.6398 0.6398 4.6908 4.6908 4.7891 4.7891 5.0137 5.0137 5.1835 5.1835 5.5545 5.5545 5.7996 5.7996 5.9776 5.9776 6.0654 6.0654 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 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 0.0000 0.0000 k = 0.2857-0.1919-0.0627 ( 15625 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8682 -20.8682 -20.8646 -20.8646 -20.6986 -20.6986 -20.6958 -20.6958 -20.6792 -20.6792 -20.6738 -20.6738 -17.0108 -17.0108 -17.0019 -17.0019 -16.7304 -16.7304 -16.7065 -16.7065 -16.5137 -16.5137 -16.4974 -16.4974 -13.8503 -13.8503 -13.8414 -13.8414 -8.5846 -8.5846 -8.5683 -8.5683 -8.4486 -8.4486 -8.4373 -8.4373 -4.3959 -4.3959 -4.2362 -4.2362 -3.9624 -3.9624 -3.6490 -3.6490 -3.3638 -3.3638 -3.2693 -3.2693 -3.1777 -3.1777 -3.0800 -3.0800 -2.8574 -2.8574 -2.7969 -2.7969 -2.6255 -2.6255 -2.5955 -2.5955 -2.5351 -2.5351 -2.4759 -2.4759 -2.3876 -2.3876 -2.3093 -2.3093 -2.2539 -2.2539 -2.1170 -2.1170 0.5751 0.5751 0.7018 0.7018 4.6955 4.6955 4.8487 4.8487 4.9648 4.9648 5.1435 5.1435 5.6164 5.6164 5.7357 5.7357 5.9323 5.9323 6.1523 6.1523 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 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 0.0000 0.0000 k = 0.2857-0.1919 0.0768 ( 15627 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8681 -20.8681 -20.8647 -20.8647 -20.6986 -20.6986 -20.6959 -20.6959 -20.6791 -20.6791 -20.6738 -20.6738 -17.0171 -17.0171 -16.9907 -16.9907 -16.7326 -16.7326 -16.7061 -16.7061 -16.5191 -16.5191 -16.4965 -16.4965 -13.8501 -13.8501 -13.8395 -13.8395 -8.5788 -8.5788 -8.5756 -8.5756 -8.4445 -8.4445 -8.4411 -8.4411 -4.3692 -4.3692 -4.2544 -4.2544 -4.0002 -4.0002 -3.6346 -3.6346 -3.3545 -3.3545 -3.3236 -3.3236 -3.1525 -3.1525 -3.0484 -3.0484 -2.8676 -2.8676 -2.7333 -2.7333 -2.6643 -2.6643 -2.5716 -2.5716 -2.5236 -2.5236 -2.4635 -2.4635 -2.4181 -2.4181 -2.3607 -2.3607 -2.2269 -2.2269 -2.1168 -2.1168 0.6112 0.6112 0.6591 0.6591 4.7048 4.7048 4.8446 4.8446 4.9188 4.9188 5.1921 5.1921 5.5879 5.5879 5.7401 5.7401 5.9877 5.9877 6.1225 6.1225 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 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 0.0000 0.0000 k = 0.2857-0.1919-0.2023 ( 15629 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8682 -20.8682 -20.8646 -20.8646 -20.6986 -20.6986 -20.6959 -20.6959 -20.6791 -20.6791 -20.6739 -20.6739 -17.0135 -17.0135 -16.9941 -16.9941 -16.7333 -16.7333 -16.7063 -16.7063 -16.5181 -16.5181 -16.4967 -16.4967 -13.8507 -13.8507 -13.8389 -13.8389 -8.5846 -8.5846 -8.5696 -8.5696 -8.4482 -8.4482 -8.4377 -8.4377 -4.3438 -4.3438 -4.2821 -4.2821 -3.9702 -3.9702 -3.7192 -3.7192 -3.3564 -3.3564 -3.2963 -3.2963 -3.0796 -3.0796 -3.0124 -3.0124 -2.8481 -2.8481 -2.8085 -2.8085 -2.6958 -2.6958 -2.6402 -2.6402 -2.4872 -2.4872 -2.4384 -2.4384 -2.4101 -2.4101 -2.3869 -2.3869 -2.2093 -2.2093 -2.0908 -2.0908 0.5857 0.5857 0.6705 0.6705 4.7212 4.7212 4.8265 4.8265 4.9165 4.9165 5.1954 5.1954 5.5586 5.5586 5.7533 5.7533 5.9165 5.9165 6.1620 6.1620 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 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 0.0000 0.0000 k = 0.2857-0.0704-0.0285 ( 15596 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8681 -20.8681 -20.8646 -20.8646 -20.6985 -20.6985 -20.6958 -20.6958 -20.6791 -20.6791 -20.6738 -20.6738 -17.0320 -17.0320 -16.9893 -16.9893 -16.7197 -16.7197 -16.7040 -16.7040 -16.5132 -16.5132 -16.5008 -16.5008 -13.8485 -13.8485 -13.8461 -13.8461 -8.5831 -8.5831 -8.5643 -8.5643 -8.4495 -8.4495 -8.4394 -8.4394 -4.3661 -4.3661 -4.2604 -4.2604 -3.9850 -3.9850 -3.5800 -3.5800 -3.4055 -3.4055 -3.3314 -3.3314 -3.1336 -3.1336 -3.0658 -3.0658 -2.8507 -2.8507 -2.7902 -2.7902 -2.6909 -2.6909 -2.5872 -2.5872 -2.5486 -2.5486 -2.4193 -2.4193 -2.4110 -2.4110 -2.3205 -2.3205 -2.2279 -2.2279 -2.1156 -2.1156 0.5564 0.5564 0.7312 0.7312 4.6929 4.6929 4.7313 4.7313 4.9755 4.9755 5.2137 5.2137 5.6196 5.6196 5.7081 5.7081 5.9824 5.9824 6.1307 6.1307 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 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 0.0000 0.0000 k = 0.2857-0.0704 0.1110 ( 15617 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8681 -20.8681 -20.8647 -20.8647 -20.6985 -20.6985 -20.6959 -20.6959 -20.6791 -20.6791 -20.6738 -20.6738 -17.0281 -17.0281 -16.9893 -16.9893 -16.7212 -16.7212 -16.7035 -16.7035 -16.5173 -16.5173 -16.5010 -16.5010 -13.8507 -13.8507 -13.8418 -13.8418 -8.5776 -8.5776 -8.5706 -8.5706 -8.4546 -8.4546 -8.4347 -8.4347 -4.3277 -4.3277 -4.2738 -4.2738 -4.0130 -4.0130 -3.6495 -3.6495 -3.3807 -3.3807 -3.3565 -3.3565 -3.1105 -3.1105 -3.0019 -3.0019 -2.8666 -2.8666 -2.7527 -2.7527 -2.6749 -2.6749 -2.5578 -2.5578 -2.5378 -2.5378 -2.5125 -2.5125 -2.4315 -2.4315 -2.3250 -2.3250 -2.1999 -2.1999 -2.1051 -2.1051 0.5995 0.5995 0.6683 0.6683 4.6925 4.6925 4.7888 4.7888 4.8899 4.8899 5.2458 5.2458 5.5956 5.5956 5.6798 5.6798 5.9709 5.9709 6.1580 6.1580 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 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 0.0000 0.0000 k = 0.2857-0.0704-0.1681 ( 15617 PWs) bands (ev): -48.8078 -48.8078 -48.8073 -48.8073 -20.8681 -20.8681 -20.8646 -20.8646 -20.6986 -20.6986 -20.6958 -20.6958 -20.6791 -20.6791 -20.6738 -20.6738 -17.0112 -17.0112 -17.0070 -17.0070 -16.7216 -16.7216 -16.7036 -16.7036 -16.5127 -16.5127 -16.5042 -16.5042 -13.8510 -13.8510 -13.8416 -13.8416 -8.5834 -8.5834 -8.5657 -8.5657 -8.4495 -8.4495 -8.4391 -8.4391 -4.3472 -4.3472 -4.2544 -4.2544 -4.0201 -4.0201 -3.6745 -3.6745 -3.3577 -3.3577 -3.2943 -3.2943 -3.0731 -3.0731 -2.9866 -2.9866 -2.8588 -2.8588 -2.8241 -2.8241 -2.7837 -2.7837 -2.5831 -2.5831 -2.5674 -2.5674 -2.4588 -2.4588 -2.3898 -2.3898 -2.2973 -2.2973 -2.2134 -2.2134 -2.0964 -2.0964 0.5773 0.5773 0.6998 0.6998 4.6445 4.6445 4.7175 4.7175 5.0046 5.0046 5.2540 5.2540 5.6323 5.6323 5.6846 5.6846 5.9212 5.9212 6.1532 6.1532 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 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 0.0000 0.0000 k = 0.4286 0.0768 0.0085 ( 15626 PWs) bands (ev): -48.8074 -48.8074 -48.8071 -48.8071 -20.8693 -20.8693 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9876 -16.9876 -16.9617 -16.9617 -16.6980 -16.6980 -16.6938 -16.6938 -16.4940 -16.4940 -16.4857 -16.4857 -13.8285 -13.8285 -13.8221 -13.8221 -8.5684 -8.5684 -8.5583 -8.5583 -8.4437 -8.4437 -8.4322 -8.4322 -4.6344 -4.6344 -4.6297 -4.6297 -3.7589 -3.7589 -3.5717 -3.5717 -3.2779 -3.2779 -3.2218 -3.2218 -3.1770 -3.1770 -3.0319 -3.0319 -3.0196 -3.0196 -2.9643 -2.9643 -2.8783 -2.8783 -2.8519 -2.8519 -2.5057 -2.5057 -2.4860 -2.4860 -2.4374 -2.4374 -2.3786 -2.3786 -2.1787 -2.1787 -2.1611 -2.1611 0.4349 0.4349 0.5153 0.5153 4.6566 4.6566 4.7384 4.7384 4.9899 4.9899 5.2311 5.2311 5.4548 5.4548 5.6220 5.6220 5.9319 5.9319 6.0100 6.0100 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 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 0.0000 0.0000 k = 0.4286 0.0768 0.1480 ( 15614 PWs) bands (ev): -48.8074 -48.8074 -48.8071 -48.8071 -20.8693 -20.8693 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6790 -20.6790 -20.6758 -20.6758 -16.9809 -16.9809 -16.9648 -16.9648 -16.6981 -16.6981 -16.6939 -16.6939 -16.4939 -16.4939 -16.4903 -16.4903 -13.8275 -13.8275 -13.8211 -13.8211 -8.5667 -8.5667 -8.5603 -8.5603 -8.4463 -8.4463 -8.4305 -8.4305 -4.6680 -4.6680 -4.5975 -4.5975 -3.7664 -3.7664 -3.5637 -3.5637 -3.3063 -3.3063 -3.2868 -3.2868 -3.1354 -3.1354 -3.0575 -3.0575 -2.9646 -2.9646 -2.8984 -2.8984 -2.8658 -2.8658 -2.8133 -2.8133 -2.5911 -2.5911 -2.4771 -2.4771 -2.4551 -2.4551 -2.4068 -2.4068 -2.1701 -2.1701 -2.1417 -2.1417 0.4579 0.4579 0.4981 0.4981 4.6567 4.6567 4.7009 4.7009 5.0039 5.0039 5.2509 5.2509 5.4525 5.4525 5.6355 5.6355 5.9089 5.9089 5.9759 5.9759 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 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 0.0000 0.0000 k = 0.4286 0.0768-0.1311 ( 15606 PWs) bands (ev): -48.8074 -48.8074 -48.8071 -48.8071 -20.8693 -20.8693 -20.8680 -20.8680 -20.7007 -20.7007 -20.6998 -20.6998 -20.6790 -20.6790 -20.6758 -20.6758 -16.9784 -16.9784 -16.9674 -16.9674 -16.6981 -16.6981 -16.6938 -16.6938 -16.4957 -16.4957 -16.4884 -16.4884 -13.8262 -13.8262 -13.8224 -13.8224 -8.5669 -8.5669 -8.5606 -8.5606 -8.4403 -8.4403 -8.4359 -8.4359 -4.6710 -4.6710 -4.5967 -4.5967 -3.7616 -3.7616 -3.5785 -3.5785 -3.3281 -3.3281 -3.2364 -3.2364 -3.1085 -3.1085 -3.0146 -3.0146 -2.9823 -2.9823 -2.9344 -2.9344 -2.9152 -2.9152 -2.7974 -2.7974 -2.5515 -2.5515 -2.5401 -2.5401 -2.4633 -2.4633 -2.3829 -2.3829 -2.1734 -2.1734 -2.1333 -2.1333 0.4461 0.4461 0.5161 0.5161 4.6332 4.6332 4.7089 4.7089 5.0178 5.0178 5.2535 5.2535 5.4759 5.4759 5.6596 5.6596 5.8442 5.8442 5.9961 5.9961 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 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 0.0000 0.0000 k = 0.4286 0.1984 0.0427 ( 15632 PWs) bands (ev): -48.8074 -48.8074 -48.8072 -48.8072 -20.8694 -20.8694 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9825 -16.9825 -16.9664 -16.9664 -16.7011 -16.7011 -16.6924 -16.6924 -16.4952 -16.4952 -16.4839 -16.4839 -13.8288 -13.8288 -13.8201 -13.8201 -8.5708 -8.5708 -8.5612 -8.5612 -8.4448 -8.4448 -8.4283 -8.4283 -4.6636 -4.6636 -4.5804 -4.5804 -3.7586 -3.7586 -3.5871 -3.5871 -3.3613 -3.3613 -3.2447 -3.2447 -3.1899 -3.1899 -3.1024 -3.1024 -2.9455 -2.9455 -2.9053 -2.9053 -2.8693 -2.8693 -2.7306 -2.7306 -2.6213 -2.6213 -2.4618 -2.4618 -2.3952 -2.3952 -2.3624 -2.3624 -2.2441 -2.2441 -2.1438 -2.1438 0.4339 0.4339 0.5396 0.5396 4.6671 4.6671 4.8278 4.8278 4.9587 4.9587 5.1470 5.1470 5.4695 5.4695 5.6166 5.6166 5.8451 5.8451 6.0761 6.0761 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 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 0.0000 0.0000 k = 0.4286 0.1984 0.1822 ( 15609 PWs) bands (ev): -48.8074 -48.8074 -48.8071 -48.8071 -20.8693 -20.8693 -20.8680 -20.8680 -20.7007 -20.7007 -20.6998 -20.6998 -20.6790 -20.6790 -20.6757 -20.6757 -16.9758 -16.9758 -16.9693 -16.9693 -16.7016 -16.7016 -16.6920 -16.6920 -16.4977 -16.4977 -16.4861 -16.4861 -13.8276 -13.8276 -13.8195 -13.8195 -8.5675 -8.5675 -8.5652 -8.5652 -8.4435 -8.4435 -8.4298 -8.4298 -4.6723 -4.6723 -4.5720 -4.5720 -3.7766 -3.7766 -3.5763 -3.5763 -3.3812 -3.3812 -3.2740 -3.2740 -3.1750 -3.1750 -3.0669 -3.0669 -2.9630 -2.9630 -2.9050 -2.9050 -2.7906 -2.7906 -2.7279 -2.7279 -2.5931 -2.5931 -2.4912 -2.4912 -2.4204 -2.4204 -2.4164 -2.4164 -2.2274 -2.2274 -2.1411 -2.1411 0.4556 0.4556 0.5270 0.5270 4.6599 4.6599 4.7766 4.7766 4.9594 4.9594 5.1957 5.1957 5.4900 5.4900 5.6416 5.6416 5.8439 5.8439 6.0127 6.0127 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 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 0.0000 0.0000 k = 0.4286 0.1984-0.0969 ( 15644 PWs) bands (ev): -48.8074 -48.8074 -48.8072 -48.8072 -20.8694 -20.8694 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9811 -16.9811 -16.9637 -16.9637 -16.7018 -16.7018 -16.6922 -16.6922 -16.4997 -16.4997 -16.4841 -16.4841 -13.8282 -13.8282 -13.8189 -13.8189 -8.5704 -8.5704 -8.5630 -8.5630 -8.4379 -8.4379 -8.4348 -8.4348 -4.6303 -4.6303 -4.6107 -4.6107 -3.7638 -3.7638 -3.6078 -3.6078 -3.3495 -3.3495 -3.2766 -3.2766 -3.1945 -3.1945 -3.1153 -3.1153 -2.9406 -2.9406 -2.8972 -2.8972 -2.8384 -2.8384 -2.7153 -2.7153 -2.5389 -2.5389 -2.4948 -2.4948 -2.4320 -2.4320 -2.3704 -2.3704 -2.2456 -2.2456 -2.1344 -2.1344 0.4564 0.4564 0.5008 0.5008 4.6658 4.6658 4.7984 4.7984 4.9796 4.9796 5.2264 5.2264 5.4366 5.4366 5.5776 5.5776 5.8934 5.8934 6.0028 6.0028 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 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 0.0000 0.0000 k = 0.4286-0.1663-0.0599 ( 15656 PWs) bands (ev): -48.8074 -48.8074 -48.8072 -48.8072 -20.8694 -20.8694 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9770 -16.9770 -16.9735 -16.9735 -16.7007 -16.7007 -16.6919 -16.6919 -16.4961 -16.4961 -16.4828 -16.4828 -13.8278 -13.8278 -13.8196 -13.8196 -8.5729 -8.5729 -8.5655 -8.5655 -8.4415 -8.4415 -8.4280 -8.4280 -4.6646 -4.6646 -4.5389 -4.5389 -3.7947 -3.7947 -3.5594 -3.5594 -3.4694 -3.4694 -3.2526 -3.2526 -3.2359 -3.2359 -3.1411 -3.1411 -2.9587 -2.9587 -2.8169 -2.8169 -2.7978 -2.7978 -2.7358 -2.7358 -2.5300 -2.5300 -2.4758 -2.4758 -2.3978 -2.3978 -2.3699 -2.3699 -2.2805 -2.2805 -2.1495 -2.1495 0.4157 0.4157 0.6028 0.6028 4.6913 4.6913 4.8516 4.8516 4.9434 4.9434 5.0941 5.0941 5.5156 5.5156 5.5629 5.5629 5.7608 5.7608 6.1288 6.1288 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 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 0.0000 0.0000 k = 0.4286-0.1663 0.0796 ( 15641 PWs) bands (ev): -48.8074 -48.8074 -48.8072 -48.8072 -20.8693 -20.8693 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9818 -16.9818 -16.9645 -16.9645 -16.7015 -16.7015 -16.6916 -16.6916 -16.5002 -16.5002 -16.4836 -16.4836 -13.8282 -13.8282 -13.8172 -13.8172 -8.5713 -8.5713 -8.5683 -8.5683 -8.4375 -8.4375 -8.4317 -8.4317 -4.6364 -4.6364 -4.5568 -4.5568 -3.8113 -3.8113 -3.5687 -3.5687 -3.4910 -3.4910 -3.3289 -3.3289 -3.2185 -3.2185 -3.1064 -3.1064 -2.9989 -2.9989 -2.7639 -2.7639 -2.7187 -2.7187 -2.6884 -2.6884 -2.5416 -2.5416 -2.4767 -2.4767 -2.4177 -2.4177 -2.3881 -2.3881 -2.2918 -2.2918 -2.1518 -2.1518 0.4520 0.4520 0.5438 0.5438 4.6639 4.6639 4.8719 4.8719 4.9080 4.9080 5.1798 5.1798 5.4817 5.4817 5.5492 5.5492 5.8367 5.8367 6.0649 6.0649 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 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 0.0000 0.0000 k = 0.4286-0.1663-0.1995 ( 15642 PWs) bands (ev): -48.8074 -48.8074 -48.8071 -48.8071 -20.8693 -20.8693 -20.8680 -20.8680 -20.7007 -20.7007 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9800 -16.9800 -16.9662 -16.9662 -16.7016 -16.7016 -16.6918 -16.6918 -16.4998 -16.4998 -16.4837 -16.4837 -13.8284 -13.8284 -13.8169 -13.8169 -8.5747 -8.5747 -8.5649 -8.5649 -8.4388 -8.4388 -8.4305 -8.4305 -4.6264 -4.6264 -4.5658 -4.5658 -3.8031 -3.8031 -3.6158 -3.6158 -3.4764 -3.4764 -3.3196 -3.3196 -3.1965 -3.1965 -3.1268 -3.1268 -2.9186 -2.9186 -2.8069 -2.8069 -2.7753 -2.7753 -2.6535 -2.6535 -2.5804 -2.5804 -2.4642 -2.4642 -2.4091 -2.4091 -2.4040 -2.4040 -2.2686 -2.2686 -2.1398 -2.1398 0.4413 0.4413 0.5468 0.5468 4.6695 4.6695 4.8480 4.8480 4.9240 4.9240 5.1835 5.1835 5.4628 5.4628 5.5650 5.5650 5.8087 5.8087 6.0768 6.0768 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 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 0.0000 0.0000 k = 0.4286-0.0448-0.0257 ( 15655 PWs) bands (ev): -48.8074 -48.8074 -48.8072 -48.8072 -20.8694 -20.8694 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9858 -16.9858 -16.9651 -16.9651 -16.6977 -16.6977 -16.6933 -16.6933 -16.4951 -16.4951 -16.4844 -16.4844 -13.8273 -13.8273 -13.8216 -13.8216 -8.5708 -8.5708 -8.5624 -8.5624 -8.4397 -8.4397 -8.4326 -8.4326 -4.6577 -4.6577 -4.5674 -4.5674 -3.7817 -3.7817 -3.5511 -3.5511 -3.4383 -3.4383 -3.2736 -3.2736 -3.1491 -3.1491 -3.1021 -3.1021 -3.0465 -3.0465 -2.8285 -2.8285 -2.7791 -2.7791 -2.7701 -2.7701 -2.6054 -2.6054 -2.4652 -2.4652 -2.4192 -2.4192 -2.3516 -2.3516 -2.2348 -2.2348 -2.1460 -2.1460 0.4105 0.4105 0.5849 0.5849 4.6661 4.6661 4.7975 4.7975 4.9285 4.9285 5.1947 5.1947 5.4825 5.4825 5.5831 5.5831 5.8275 5.8275 6.0925 6.0925 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 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 0.0000 0.0000 k = 0.4286-0.0448 0.1138 ( 15644 PWs) bands (ev): -48.8074 -48.8074 -48.8072 -48.8072 -20.8694 -20.8694 -20.8680 -20.8680 -20.7008 -20.7008 -20.6998 -20.6998 -20.6791 -20.6791 -20.6758 -20.6758 -16.9848 -16.9848 -16.9621 -16.9621 -16.6983 -16.6983 -16.6932 -16.6932 -16.4983 -16.4983 -16.4859 -16.4859 -13.8284 -13.8284 -13.8185 -13.8185 -8.5704 -8.5704 -8.5636 -8.5636 -8.4410 -8.4410 -8.4315 -8.4315 -4.6204 -4.6204 -4.5959 -4.5959 -3.7939 -3.7939 -3.5573 -3.5573 -3.4658 -3.4658 -3.3372 -3.3372 -3.1664 -3.1664 -3.0775 -3.0775 -2.9892 -2.9892 -2.8309 -2.8309 -2.7651 -2.7651 -2.7303 -2.7303 -2.5327 -2.5327 -2.4837 -2.4837 -2.4552 -2.4552 -2.3821 -2.3821 -2.2334 -2.2334 -2.1339 -2.1339 0.4499 0.4499 0.5191 0.5191 4.6616 4.6616 4.7856 4.7856 4.9458 4.9458 5.2581 5.2581 5.4411 5.4411 5.5309 5.5309 5.8835 5.8835 6.0407 6.0407 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 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 0.0000 0.0000 k = 0.4286-0.0448-0.1653 ( 15623 PWs) bands (ev): -48.8074 -48.8074 -48.8071 -48.8071 -20.8693 -20.8693 -20.8680 -20.8680 -20.7007 -20.7007 -20.6998 -20.6998 -20.6790 -20.6790 -20.6757 -20.6757 -16.9746 -16.9746 -16.9726 -16.9726 -16.6981 -16.6981 -16.6934 -16.6934 -16.4960 -16.4960 -16.4878 -16.4878 -13.8274 -13.8274 -13.8196 -13.8196 -8.5714 -8.5714 -8.5623 -8.5623 -8.4411 -8.4411 -8.4318 -8.4318 -4.6570 -4.6570 -4.5637 -4.5637 -3.8030 -3.8030 -3.5800 -3.5800 -3.4461 -3.4461 -3.3073 -3.3073 -3.1294 -3.1294 -3.0745 -3.0745 -2.9096 -2.9096 -2.8495 -2.8495 -2.7874 -2.7874 -2.7696 -2.7696 -2.5764 -2.5764 -2.5494 -2.5494 -2.4566 -2.4566 -2.3691 -2.3691 -2.2069 -2.2069 -2.1284 -2.1284 0.4376 0.4376 0.5555 0.5555 4.6555 4.6555 4.7151 4.7151 4.9746 4.9746 5.2358 5.2358 5.5134 5.5134 5.5850 5.5850 5.8195 5.8195 6.0343 6.0343 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 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 0.0000 0.0000 the Fermi energy is 2.8800 ev ! total energy = -416.65912318 Ry Harris-Foulkes estimate = -416.65912318 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.75674870 Ry hartree contribution = 181.23933109 Ry xc contribution = -100.40827269 Ry ewald contribution = -185.73343289 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaC4N3.save init_run : 7.59s CPU 7.76s WALL ( 1 calls) electrons : 230.44s CPU 233.55s WALL ( 1 calls) Called by init_run: wfcinit : 7.16s CPU 7.27s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 202.40s CPU 205.08s WALL ( 12 calls) sum_band : 27.53s CPU 27.86s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 0.27s CPU 0.28s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.49s WALL ( 1075 calls) cegterg : 196.32s CPU 198.60s WALL ( 516 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.84s WALL ( 516 calls) addusdens : 0.21s CPU 0.21s WALL ( 12 calls) Called by *egterg: h_psi : 138.86s CPU 141.24s WALL ( 2048 calls) s_psi : 6.74s CPU 6.65s WALL ( 2048 calls) g_psi : 0.20s CPU 0.23s WALL ( 1489 calls) cdiaghg : 35.13s CPU 35.28s WALL ( 2005 calls) cegterg:over : 8.38s CPU 8.38s WALL ( 1489 calls) cegterg:upda : 5.85s CPU 5.87s WALL ( 1489 calls) cegterg:last : 2.38s CPU 2.35s WALL ( 516 calls) cdiaghg:chol : 1.59s CPU 1.59s WALL ( 2005 calls) cdiaghg:inve : 0.99s CPU 1.04s WALL ( 2005 calls) cdiaghg:para : 2.10s CPU 2.20s WALL ( 4010 calls) Called by h_psi: h_psi:vloc : 124.92s CPU 126.94s WALL ( 2048 calls) h_psi:vnl : 13.58s CPU 13.89s WALL ( 2048 calls) add_vuspsi : 5.80s CPU 5.91s WALL ( 2048 calls) General routines calbec : 10.57s CPU 10.79s WALL ( 2564 calls) fft : 0.24s CPU 0.24s WALL ( 387 calls) ffts : 0.05s CPU 0.04s WALL ( 100 calls) fftw : 141.14s CPU 143.32s WALL ( 646372 calls) interpolate : 0.10s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 79.35s CPU 81.17s WALL ( 646859 calls) PWSCF : 4m10.27s CPU 4m19.77s WALL This run was terminated on: 4:30:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=