Program PWSCF v.5.1.1 starts on 25Nov2015 at 11:18:59 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 1530 665 105 Max 34 20 6 1540 685 114 Sum 1629 937 279 73793 32449 5277 bravais-lattice index = 14 lattice parameter (alat) = 8.2031 a.u. unit-cell volume = 745.3658 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.203094 celldm(2)= 1.000000 celldm(3)= 1.496237 celldm(4)= 0.217289 celldm(5)= 0.217289 celldm(6)= 0.352723 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.352723 0.935728 0.000000 ) a(3) = ( 0.325116 0.224895 1.443068 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.376950 -0.166549 ) b(2) = ( 0.000000 1.068687 -0.166549 ) b(3) = ( 0.000000 0.000000 0.692968 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) B 3.00 10.81100 B( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1732420), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3464839), wk = 0.0069444 k( 4) = ( 0.0000000 0.1781145 -0.0277582), wk = 0.0138889 k( 5) = ( 0.0000000 0.1781145 0.1454837), wk = 0.0138889 k( 6) = ( 0.0000000 0.1781145 -0.3742421), wk = 0.0138889 k( 7) = ( 0.0000000 0.1781145 -0.2010002), wk = 0.0138889 k( 8) = ( 0.0000000 0.3562289 -0.0555164), wk = 0.0138889 k( 9) = ( 0.0000000 0.3562289 0.1177255), wk = 0.0138889 k( 10) = ( 0.0000000 0.3562289 -0.4020004), wk = 0.0138889 k( 11) = ( 0.0000000 0.3562289 -0.2287584), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5343434 0.0832747), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5343434 0.2565166), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5343434 -0.2632093), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0628250 -0.0277582), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0628250 0.1454837), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0628250 -0.3742421), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0628250 -0.2010002), wk = 0.0138889 k( 19) = ( 0.1666667 0.1152894 -0.0555164), wk = 0.0138889 k( 20) = ( 0.1666667 0.1152894 0.1177255), wk = 0.0138889 k( 21) = ( 0.1666667 0.1152894 -0.4020004), wk = 0.0138889 k( 22) = ( 0.1666667 0.1152894 -0.2287584), wk = 0.0138889 k( 23) = ( 0.1666667 0.2934039 -0.0832747), wk = 0.0138889 k( 24) = ( 0.1666667 0.2934039 0.0899673), wk = 0.0138889 k( 25) = ( 0.1666667 0.2934039 -0.4297586), wk = 0.0138889 k( 26) = ( 0.1666667 0.2934039 -0.2565166), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5971684 0.0555164), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5971684 0.2287584), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5971684 -0.2909675), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5971684 -0.1177255), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4190539 0.0277582), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4190539 0.2010002), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4190539 -0.3187257), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4190539 -0.1454837), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2409395 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2409395 0.1732420), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2409395 -0.3464839), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2409395 -0.1732420), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1256500 -0.0555164), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1256500 0.1177255), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1256500 -0.4020004), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1256500 -0.2287584), wk = 0.0138889 k( 43) = ( 0.3333333 0.0524644 -0.0832747), wk = 0.0138889 k( 44) = ( 0.3333333 0.0524644 0.0899673), wk = 0.0138889 k( 45) = ( 0.3333333 0.0524644 -0.4297586), wk = 0.0138889 k( 46) = ( 0.3333333 0.0524644 -0.2565166), wk = 0.0138889 k( 47) = ( 0.3333333 0.2305789 -0.1110329), wk = 0.0138889 k( 48) = ( 0.3333333 0.2305789 0.0622091), wk = 0.0138889 k( 49) = ( 0.3333333 0.2305789 -0.4575168), wk = 0.0138889 k( 50) = ( 0.3333333 0.2305789 -0.2842748), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6599934 0.0277582), wk = 0.0138889 k( 52) = ( 0.3333333 -0.6599934 0.2010002), wk = 0.0138889 k( 53) = ( 0.3333333 -0.6599934 -0.3187257), wk = 0.0138889 k( 54) = ( 0.3333333 -0.6599934 -0.1454837), wk = 0.0138889 k( 55) = ( 0.3333333 -0.4818789 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.4818789 0.1732420), wk = 0.0138889 k( 57) = ( 0.3333333 -0.4818789 -0.3464839), wk = 0.0138889 k( 58) = ( 0.3333333 -0.4818789 -0.1732420), wk = 0.0138889 k( 59) = ( 0.3333333 -0.3037645 -0.0277582), wk = 0.0138889 k( 60) = ( 0.3333333 -0.3037645 0.1454837), wk = 0.0138889 k( 61) = ( 0.3333333 -0.3037645 -0.3742421), wk = 0.0138889 k( 62) = ( 0.3333333 -0.3037645 -0.2010002), wk = 0.0138889 k( 63) = ( -0.5000000 0.1884750 0.0832747), wk = 0.0069444 k( 64) = ( -0.5000000 0.1884750 0.2565166), wk = 0.0138889 k( 65) = ( -0.5000000 0.1884750 -0.2632093), wk = 0.0069444 k( 66) = ( -0.5000000 0.3665895 0.0555164), wk = 0.0138889 k( 67) = ( -0.5000000 0.3665895 0.2287584), wk = 0.0138889 k( 68) = ( -0.5000000 0.3665895 -0.2909675), wk = 0.0138889 k( 69) = ( -0.5000000 0.3665895 -0.1177255), wk = 0.0138889 k( 70) = ( -0.5000000 0.5447039 0.0277582), wk = 0.0138889 k( 71) = ( -0.5000000 0.5447039 0.2010002), wk = 0.0138889 k( 72) = ( -0.5000000 0.5447039 -0.3187257), wk = 0.0138889 k( 73) = ( -0.5000000 0.5447039 -0.1454837), wk = 0.0138889 k( 74) = ( -0.5000000 -0.3458683 0.1665493), wk = 0.0069444 k( 75) = ( -0.5000000 -0.3458683 0.3397913), wk = 0.0138889 k( 76) = ( -0.5000000 -0.3458683 -0.1799346), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 73793 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32449 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 182, 60) NL pseudopotentials 0.20 Mb ( 91, 142) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1538) G-vector shells 0.01 Mb ( 1479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 182, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.26 Mb ( 142, 2, 60) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 49.99829, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 61.8 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 90.9 secs total energy = -224.91829307 Ry Harris-Foulkes estimate = -225.85877271 Ry estimated scf accuracy < 2.32531104 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 108.5 secs total energy = -224.95406012 Ry Harris-Foulkes estimate = -225.13711997 Ry estimated scf accuracy < 0.38533576 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 3.1 total cpu time spent up to now is 140.4 secs total energy = -225.19270346 Ry Harris-Foulkes estimate = -225.28431213 Ry estimated scf accuracy < 0.24955294 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 155.8 secs total energy = -225.17261806 Ry Harris-Foulkes estimate = -225.20921390 Ry estimated scf accuracy < 0.07041260 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 187.2 secs total energy = -225.23385112 Ry Harris-Foulkes estimate = -225.25424359 Ry estimated scf accuracy < 0.11387288 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.0 negative rho (up, down): 5.564E-05 0.000E+00 total cpu time spent up to now is 202.4 secs total energy = -225.20141145 Ry Harris-Foulkes estimate = -225.23484408 Ry estimated scf accuracy < 0.07045779 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.4 negative rho (up, down): 5.351E-05 0.000E+00 total cpu time spent up to now is 223.8 secs total energy = -225.21649490 Ry Harris-Foulkes estimate = -225.21653554 Ry estimated scf accuracy < 0.00116519 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 4.0 negative rho (up, down): 6.086E-05 0.000E+00 total cpu time spent up to now is 261.1 secs total energy = -225.22093519 Ry Harris-Foulkes estimate = -225.22114447 Ry estimated scf accuracy < 0.00154706 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 1.0 negative rho (up, down): 1.081E-04 0.000E+00 total cpu time spent up to now is 276.3 secs total energy = -225.22053253 Ry Harris-Foulkes estimate = -225.22094816 Ry estimated scf accuracy < 0.00117255 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 4.0 negative rho (up, down): 1.090E-04 0.000E+00 total cpu time spent up to now is 313.3 secs total energy = -225.22243574 Ry Harris-Foulkes estimate = -225.22287939 Ry estimated scf accuracy < 0.00714941 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 1.0 negative rho (up, down): 1.384E-04 0.000E+00 total cpu time spent up to now is 328.7 secs total energy = -225.22105907 Ry Harris-Foulkes estimate = -225.22246682 Ry estimated scf accuracy < 0.00637962 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.0 negative rho (up, down): 1.374E-04 0.000E+00 total cpu time spent up to now is 349.8 secs total energy = -225.22128730 Ry Harris-Foulkes estimate = -225.22129104 Ry estimated scf accuracy < 0.00255409 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 1.0 negative rho (up, down): 1.377E-04 0.000E+00 total cpu time spent up to now is 364.9 secs total energy = -225.22111962 Ry Harris-Foulkes estimate = -225.22130054 Ry estimated scf accuracy < 0.00251387 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 1.0 negative rho (up, down): 1.360E-04 0.000E+00 total cpu time spent up to now is 380.1 secs total energy = -225.22096618 Ry Harris-Foulkes estimate = -225.22113407 Ry estimated scf accuracy < 0.00202639 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 1.0 negative rho (up, down): 1.338E-04 0.000E+00 total cpu time spent up to now is 395.4 secs total energy = -225.22093894 Ry Harris-Foulkes estimate = -225.22099538 Ry estimated scf accuracy < 0.00144609 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 1.0 negative rho (up, down): 1.320E-04 0.000E+00 total cpu time spent up to now is 410.6 secs total energy = -225.22031637 Ry Harris-Foulkes estimate = -225.22094734 Ry estimated scf accuracy < 0.00129252 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.6 negative rho (up, down): 1.363E-04 0.000E+00 total cpu time spent up to now is 431.9 secs total energy = -225.22053690 Ry Harris-Foulkes estimate = -225.22054484 Ry estimated scf accuracy < 0.00003138 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.28E-08, avg # of iterations = 4.0 negative rho (up, down): 1.371E-04 0.000E+00 total cpu time spent up to now is 466.6 secs total energy = -225.22063321 Ry Harris-Foulkes estimate = -225.22066490 Ry estimated scf accuracy < 0.00005182 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.28E-08, avg # of iterations = 3.1 negative rho (up, down): 1.354E-04 0.000E+00 total cpu time spent up to now is 496.7 secs total energy = -225.22065017 Ry Harris-Foulkes estimate = -225.22065368 Ry estimated scf accuracy < 0.00001818 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 1.6 negative rho (up, down): 1.356E-04 0.000E+00 total cpu time spent up to now is 512.9 secs total energy = -225.22064968 Ry Harris-Foulkes estimate = -225.22065173 Ry estimated scf accuracy < 0.00001271 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 2.4 negative rho (up, down): 1.362E-04 0.000E+00 total cpu time spent up to now is 530.5 secs total energy = -225.22065001 Ry Harris-Foulkes estimate = -225.22065053 Ry estimated scf accuracy < 0.00000805 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 1.0 negative rho (up, down): 1.377E-04 0.000E+00 total cpu time spent up to now is 545.7 secs total energy = -225.22064876 Ry Harris-Foulkes estimate = -225.22065028 Ry estimated scf accuracy < 0.00000697 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 1.1 negative rho (up, down): 1.379E-04 0.000E+00 total cpu time spent up to now is 561.0 secs total energy = -225.22064783 Ry Harris-Foulkes estimate = -225.22064907 Ry estimated scf accuracy < 0.00000348 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 3.0 negative rho (up, down): 1.377E-04 0.000E+00 total cpu time spent up to now is 585.6 secs total energy = -225.22064861 Ry Harris-Foulkes estimate = -225.22064873 Ry estimated scf accuracy < 0.00000048 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-10, avg # of iterations = 1.8 negative rho (up, down): 1.372E-04 0.000E+00 total cpu time spent up to now is 602.4 secs total energy = -225.22064854 Ry Harris-Foulkes estimate = -225.22064864 Ry estimated scf accuracy < 0.00000022 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 3.1 negative rho (up, down): 1.372E-04 0.000E+00 total cpu time spent up to now is 632.1 secs total energy = -225.22064864 Ry Harris-Foulkes estimate = -225.22064868 Ry estimated scf accuracy < 0.00000016 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 1.0 negative rho (up, down): 1.371E-04 0.000E+00 total cpu time spent up to now is 647.3 secs total energy = -225.22064860 Ry Harris-Foulkes estimate = -225.22064864 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 negative rho (up, down): 1.370E-04 0.000E+00 total cpu time spent up to now is 674.8 secs total energy = -225.22064863 Ry Harris-Foulkes estimate = -225.22064863 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-11, avg # of iterations = 1.0 negative rho (up, down): 1.370E-04 0.000E+00 total cpu time spent up to now is 690.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4043 PWs) bands (ev): -16.3522 -16.3522 -14.9694 -14.9694 -14.3411 -14.3411 -13.7452 -13.7452 -13.6644 -13.6644 -13.2765 -13.2765 -5.1979 -5.1979 -4.4808 -4.4808 -3.4349 -3.4349 -2.7293 -2.7293 -2.6765 -2.6765 -1.1268 -1.1268 -0.2270 -0.2270 0.1379 0.1379 0.3591 0.3591 1.2023 1.2023 1.5397 1.5397 1.9707 1.9707 2.2905 2.2905 2.3717 2.3717 2.4842 2.4842 2.8622 2.8622 3.0252 3.0252 3.2514 3.2514 3.3981 3.3981 8.3131 8.3131 10.0132 10.0132 10.5814 10.5814 11.0131 11.0131 12.3170 12.3170 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 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 0.1732 ( 4029 PWs) bands (ev): -16.2997 -16.2968 -15.1973 -15.1883 -14.1295 -14.1210 -13.7685 -13.7664 -13.6222 -13.6188 -13.3389 -13.3339 -5.1569 -5.1498 -4.6560 -4.6547 -3.2540 -3.2362 -2.8908 -2.8562 -2.5472 -2.5098 -1.0557 -1.0098 -0.3263 -0.2815 0.0157 0.1811 0.4183 0.5356 0.7009 0.8909 1.3654 1.5119 1.7254 1.7517 2.3484 2.3507 2.5626 2.5633 2.7181 2.7304 2.9509 2.9941 3.0518 3.0570 3.2104 3.2167 3.5025 3.5063 8.0069 8.0616 9.7839 9.9394 10.4803 10.8102 11.1900 11.2155 12.2433 12.3937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3465 ( 4022 PWs) bands (ev): -16.2317 -16.2317 -15.3723 -15.3723 -13.9565 -13.9565 -13.7911 -13.7911 -13.4992 -13.4992 -13.4818 -13.4818 -5.0700 -5.0700 -4.8418 -4.8418 -3.0742 -3.0742 -2.9392 -2.9392 -2.4569 -2.4569 -0.9509 -0.9509 -0.3070 -0.3070 -0.0583 -0.0583 0.5277 0.5277 0.6527 0.6527 1.3031 1.3031 1.6022 1.6022 2.3771 2.3771 2.5461 2.5461 2.7892 2.7892 3.0246 3.0246 3.1850 3.1850 3.3749 3.3749 3.5925 3.5925 7.7384 7.7384 9.7364 9.7364 10.6536 10.6536 11.5321 11.5321 12.2007 12.2007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.0278 ( 4042 PWs) bands (ev): -16.2721 -16.2710 -14.9737 -14.9674 -14.3355 -14.3304 -13.8169 -13.8145 -13.6806 -13.6775 -13.3251 -13.3179 -5.2571 -5.2517 -4.6306 -4.6237 -3.3177 -3.3057 -2.7050 -2.6876 -2.4381 -2.4188 -1.2781 -1.1941 -0.4010 -0.3563 0.0095 0.0908 0.3810 0.4100 1.1308 1.1755 1.5598 1.6417 1.7641 1.8200 2.3782 2.3992 2.4560 2.4874 2.6491 2.6784 2.8595 2.8775 3.0468 3.0557 3.2246 3.2279 3.4190 3.4223 8.0672 8.4801 9.7106 10.0265 10.5513 10.7313 11.2811 11.3334 12.2358 12.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.1455 ( 4039 PWs) bands (ev): -16.2356 -16.2324 -15.1279 -15.1207 -14.1722 -14.1645 -13.8572 -13.8552 -13.6780 -13.6758 -13.3277 -13.3252 -5.3105 -5.2986 -4.5907 -4.5890 -3.2437 -3.2212 -2.8026 -2.7677 -2.3681 -2.3475 -1.2537 -1.1931 -0.3446 -0.3026 -0.0744 0.0200 0.3423 0.4656 0.8176 0.9478 1.5380 1.5870 1.8361 1.8541 2.2581 2.2653 2.5421 2.5574 2.7156 2.7226 2.9896 2.9989 3.0923 3.1299 3.2108 3.2287 3.5079 3.5103 7.9784 8.2848 9.7478 9.9135 10.5920 10.7255 11.3829 11.4000 12.2053 12.2671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.3742 ( 4041 PWs) bands (ev): -16.1619 -16.1605 -15.3195 -15.3154 -14.0673 -14.0618 -13.8318 -13.8295 -13.5926 -13.5859 -13.4141 -13.4105 -5.2952 -5.2805 -4.7110 -4.7090 -3.0282 -3.0032 -2.8643 -2.8329 -2.4293 -2.4067 -1.1118 -1.0689 -0.4410 -0.3847 -0.0848 0.0180 0.5272 0.5784 0.7421 0.7567 1.2906 1.3576 1.6961 1.7643 2.3283 2.3337 2.5165 2.5283 2.7242 2.7323 3.0050 3.0173 3.1549 3.1755 3.4070 3.4288 3.5638 3.5708 7.7777 8.0573 9.6775 9.8664 10.6729 10.7346 11.6209 11.6512 12.1413 12.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.2010 ( 4044 PWs) bands (ev): -16.2103 -16.2078 -15.1981 -15.1881 -14.1859 -14.1809 -13.8030 -13.8018 -13.5949 -13.5881 -13.4057 -13.3966 -5.2308 -5.2227 -4.7651 -4.7570 -3.1134 -3.1002 -2.7908 -2.7641 -2.4839 -2.4423 -1.1280 -1.0445 -0.4813 -0.4352 -0.0022 0.1120 0.5116 0.5683 0.8386 0.8766 1.3298 1.4061 1.8566 1.9270 2.2606 2.2763 2.4841 2.4890 2.7607 2.7648 2.9633 3.0009 3.0557 3.0616 3.3128 3.3394 3.4918 3.4942 7.8759 8.2349 9.6579 9.9790 10.6033 10.8417 11.4448 11.4485 12.2024 12.3478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562-0.0555 ( 4063 PWs) bands (ev): -16.0764 -16.0749 -14.9965 -14.9880 -14.3934 -14.3876 -13.9088 -13.9048 -13.6934 -13.6902 -13.4185 -13.4096 -5.5129 -5.5053 -4.6757 -4.6671 -3.0961 -3.0725 -2.6153 -2.6058 -2.2479 -2.2210 -1.1623 -1.0885 -0.5596 -0.5288 -0.0107 0.0558 0.3254 0.3968 0.8136 0.8694 1.4882 1.5375 1.6988 1.7639 2.3910 2.4173 2.4763 2.5137 2.5851 2.6073 3.0382 3.0468 3.1717 3.1778 3.3859 3.4205 3.5518 3.5879 8.0080 8.4882 9.5229 9.9170 10.7402 11.0230 11.6500 11.6761 12.1228 12.2895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562 0.1177 ( 4054 PWs) bands (ev): -16.0574 -16.0545 -15.0355 -15.0306 -14.3958 -14.3914 -13.9274 -13.9236 -13.6779 -13.6769 -13.3836 -13.3786 -5.6492 -5.6399 -4.4479 -4.4455 -3.0451 -3.0350 -2.6901 -2.6687 -2.1508 -2.1475 -1.3401 -1.2522 -0.5620 -0.4835 -0.1985 -0.1286 0.3134 0.4250 0.7447 0.7910 1.4829 1.5222 2.0177 2.0406 2.3039 2.3229 2.4617 2.4774 2.7444 2.7660 2.9684 2.9932 3.1292 3.1571 3.3897 3.4073 3.5869 3.6230 8.0627 8.4030 9.6140 9.8442 10.8395 11.0524 11.6173 11.6403 12.0838 12.1534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562-0.4020 ( 4031 PWs) bands (ev): -15.9990 -15.9974 -15.1695 -15.1630 -14.4039 -14.3980 -13.8672 -13.8641 -13.6359 -13.6322 -13.3914 -13.3904 -5.7034 -5.6906 -4.3984 -4.3974 -2.8909 -2.8490 -2.7532 -2.7385 -2.3738 -2.3543 -1.2094 -1.1551 -0.5154 -0.4676 -0.0941 -0.0752 0.3960 0.5064 0.6667 0.7065 1.2493 1.3365 1.9553 2.0123 2.2112 2.2322 2.4353 2.4479 2.8551 2.8804 3.0028 3.0267 3.1553 3.1796 3.4702 3.4743 3.5857 3.6165 8.0551 8.3838 9.6735 9.8587 10.8887 11.0019 11.7143 11.7626 12.0185 12.1016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3562-0.2288 ( 4059 PWs) bands (ev): -16.0233 -16.0212 -15.1277 -15.1191 -14.4008 -14.4001 -13.8410 -13.8399 -13.6434 -13.6370 -13.4373 -13.4305 -5.5844 -5.5716 -4.6144 -4.6024 -2.9432 -2.9199 -2.6687 -2.6397 -2.4496 -2.4185 -1.0537 -0.9942 -0.5397 -0.4960 0.0789 0.1331 0.4858 0.5251 0.7025 0.7644 1.1730 1.2619 1.6592 1.7332 2.2779 2.2918 2.4756 2.4926 2.8489 2.8730 3.0114 3.0251 3.1051 3.1194 3.4730 3.4823 3.5894 3.6194 7.9923 8.4525 9.6008 9.9323 10.7967 10.9982 11.7311 11.7562 12.1102 12.1772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5343 0.0833 ( 4056 PWs) bands (ev): -15.9474 -15.9474 -15.0291 -15.0291 -14.4648 -14.4648 -13.9029 -13.9029 -13.6972 -13.6972 -13.4667 -13.4667 -5.6503 -5.6503 -4.6542 -4.6542 -3.0563 -3.0563 -2.5565 -2.5565 -2.1450 -2.1450 -0.8703 -0.8703 -0.6146 -0.6146 0.0323 0.0323 0.2770 0.2770 0.7130 0.7130 1.3623 1.3623 1.6259 1.6259 2.3141 2.3141 2.5301 2.5301 2.6066 2.6066 3.0395 3.0395 3.2123 3.2123 3.4845 3.4845 3.8365 3.8365 8.2422 8.2422 9.6904 9.6904 10.9425 10.9425 11.8335 11.8335 12.1176 12.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5343 0.2565 ( 4058 PWs) bands (ev): -15.9263 -15.9243 -15.0206 -15.0187 -14.5771 -14.5704 -13.8832 -13.8804 -13.6717 -13.6688 -13.4323 -13.4285 -5.7822 -5.7774 -4.4436 -4.4362 -2.9517 -2.9465 -2.6040 -2.5848 -2.2515 -2.2440 -1.0800 -1.0324 -0.6190 -0.5531 -0.0103 0.0794 0.3050 0.3898 0.6431 0.6473 1.1749 1.2467 1.7872 1.8414 2.3239 2.3375 2.4474 2.4568 2.7965 2.8292 2.9661 2.9809 3.2364 3.2482 3.4778 3.4814 3.7622 3.7863 8.2459 8.3145 9.7248 9.7444 11.0007 11.0655 11.7498 11.8174 12.0019 12.0668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5343-0.2632 ( 4068 PWs) bands (ev): -15.9016 -15.9016 -15.0073 -15.0073 -14.6715 -14.6715 -13.8754 -13.8754 -13.6486 -13.6486 -13.3898 -13.3898 -5.8806 -5.8806 -4.2415 -4.2415 -2.7579 -2.7579 -2.6955 -2.6955 -2.3807 -2.3807 -1.2170 -1.2170 -0.5673 -0.5673 0.1021 0.1021 0.2838 0.2838 0.5514 0.5514 1.2357 1.2357 2.0046 2.0046 2.2583 2.2583 2.4255 2.4255 2.7454 2.7454 3.1575 3.1575 3.2808 3.2808 3.4601 3.4601 3.6774 3.6774 8.3176 8.3176 9.7821 9.7821 11.1457 11.1457 11.7155 11.7155 11.9451 11.9451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0628-0.0278 ( 4042 PWs) bands (ev): -16.2721 -16.2710 -14.9737 -14.9674 -14.3355 -14.3304 -13.8169 -13.8145 -13.6806 -13.6775 -13.3251 -13.3179 -5.2571 -5.2517 -4.6306 -4.6237 -3.3177 -3.3057 -2.7050 -2.6876 -2.4381 -2.4188 -1.2781 -1.1941 -0.4010 -0.3563 0.0095 0.0908 0.3810 0.4100 1.1308 1.1755 1.5598 1.6417 1.7641 1.8200 2.3782 2.3992 2.4560 2.4874 2.6491 2.6784 2.8595 2.8775 3.0468 3.0557 3.2246 3.2279 3.4190 3.4223 8.0672 8.4801 9.7106 10.0265 10.5513 10.7313 11.2811 11.3334 12.2358 12.3684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0628 0.1455 ( 4039 PWs) bands (ev): -16.2356 -16.2324 -15.1279 -15.1207 -14.1722 -14.1645 -13.8572 -13.8552 -13.6780 -13.6758 -13.3277 -13.3252 -5.3105 -5.2986 -4.5907 -4.5890 -3.2437 -3.2212 -2.8026 -2.7677 -2.3681 -2.3475 -1.2537 -1.1931 -0.3446 -0.3026 -0.0744 0.0200 0.3423 0.4656 0.8176 0.9478 1.5380 1.5870 1.8361 1.8541 2.2581 2.2653 2.5421 2.5574 2.7156 2.7226 2.9896 2.9989 3.0923 3.1299 3.2108 3.2287 3.5079 3.5103 7.9784 8.2848 9.7478 9.9135 10.5920 10.7255 11.3829 11.4000 12.2053 12.2671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0628-0.3742 ( 4041 PWs) bands (ev): -16.1619 -16.1605 -15.3195 -15.3154 -14.0673 -14.0618 -13.8318 -13.8295 -13.5926 -13.5859 -13.4141 -13.4105 -5.2952 -5.2805 -4.7110 -4.7090 -3.0282 -3.0032 -2.8643 -2.8329 -2.4293 -2.4067 -1.1118 -1.0689 -0.4410 -0.3847 -0.0848 0.0180 0.5272 0.5784 0.7421 0.7567 1.2906 1.3576 1.6961 1.7643 2.3283 2.3337 2.5165 2.5283 2.7242 2.7323 3.0050 3.0173 3.1549 3.1755 3.4070 3.4288 3.5638 3.5708 7.7777 8.0573 9.6775 9.8664 10.6729 10.7346 11.6209 11.6512 12.1413 12.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0628-0.2010 ( 4044 PWs) bands (ev): -16.2103 -16.2078 -15.1981 -15.1881 -14.1859 -14.1809 -13.8030 -13.8018 -13.5949 -13.5881 -13.4057 -13.3966 -5.2308 -5.2227 -4.7651 -4.7570 -3.1134 -3.1002 -2.7908 -2.7641 -2.4839 -2.4423 -1.1280 -1.0445 -0.4813 -0.4352 -0.0022 0.1120 0.5116 0.5683 0.8386 0.8766 1.3298 1.4061 1.8566 1.9270 2.2606 2.2763 2.4841 2.4890 2.7607 2.7648 2.9633 3.0009 3.0557 3.0616 3.3128 3.3394 3.4918 3.4942 7.8759 8.2349 9.6579 9.9790 10.6033 10.8417 11.4448 11.4485 12.2024 12.3478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153-0.0555 ( 4055 PWs) bands (ev): -16.2163 -16.2141 -14.9616 -14.9543 -14.3263 -14.3175 -13.8987 -13.8978 -13.6636 -13.6539 -13.3818 -13.3680 -5.3220 -5.3062 -4.7015 -4.6924 -3.2292 -3.2223 -2.5847 -2.5642 -2.2176 -2.2057 -1.2651 -1.1146 -0.6234 -0.5028 -0.0172 0.0569 0.3490 0.3539 0.9502 1.0558 1.3184 1.3991 1.7843 1.8701 2.3791 2.4028 2.5351 2.5460 2.6940 2.7232 2.9613 3.0215 3.1003 3.1202 3.2001 3.2077 3.3924 3.4006 8.0931 8.4064 9.7406 10.1236 10.3824 10.6720 11.3978 11.4495 12.3330 12.5180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153 0.1177 ( 4051 PWs) bands (ev): -16.1948 -16.1908 -15.0656 -15.0603 -14.1728 -14.1618 -13.8893 -13.8887 -13.7756 -13.7670 -13.3485 -13.3389 -5.3209 -5.3053 -4.6505 -4.6488 -3.2260 -3.2004 -2.6170 -2.5690 -2.2588 -2.2440 -1.3934 -1.3100 -0.4235 -0.3352 0.0420 0.0916 0.3677 0.4307 0.6109 0.7632 1.4887 1.6066 1.8063 1.9825 2.2406 2.2550 2.5616 2.5637 2.6961 2.6994 2.9859 3.0001 3.0414 3.0480 3.2460 3.2840 3.4986 3.5102 8.0426 8.3709 9.8224 10.0250 10.4486 10.5007 11.4625 11.4935 12.2881 12.3382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153-0.4020 ( 4040 PWs) bands (ev): -16.1135 -16.1110 -15.2825 -15.2749 -14.0470 -14.0454 -13.8919 -13.8892 -13.7030 -13.6996 -13.3856 -13.3826 -5.3649 -5.3453 -4.6888 -4.6828 -3.0047 -2.9749 -2.6345 -2.6215 -2.4558 -2.4179 -1.2913 -1.2512 -0.5058 -0.3834 -0.0008 0.1068 0.4096 0.4823 0.8160 0.8841 1.4970 1.5471 1.8629 1.9018 2.0954 2.0967 2.4366 2.4645 2.5149 2.5213 2.9719 2.9747 3.1118 3.1360 3.5038 3.5483 3.5621 3.5796 7.8254 8.1347 9.6375 9.9862 10.5444 10.6861 11.6968 11.7541 12.2345 12.2998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153-0.2288 ( 4050 PWs) bands (ev): -16.1429 -16.1410 -15.2043 -15.1921 -14.1693 -14.1661 -13.9065 -13.9040 -13.5389 -13.5323 -13.4692 -13.4592 -5.3673 -5.3476 -4.7310 -4.7274 -3.0023 -2.9912 -2.7057 -2.6716 -2.3427 -2.2942 -1.1231 -1.0325 -0.7394 -0.6335 0.0792 0.1250 0.3949 0.4386 0.9139 0.9301 1.5484 1.5819 1.7003 1.7679 2.1029 2.1181 2.4897 2.5203 2.6679 2.7015 2.9487 2.9695 3.0710 3.1117 3.3227 3.3724 3.5712 3.5839 7.9054 8.1707 9.5701 10.0563 10.4523 10.9172 11.5762 11.5799 12.3383 12.5481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934-0.0833 ( 4050 PWs) bands (ev): -16.0282 -16.0254 -14.9665 -14.9583 -14.4027 -14.3948 -13.9853 -13.9837 -13.6735 -13.6622 -13.4689 -13.4540 -5.6557 -5.6403 -4.5555 -4.5454 -3.0927 -3.0667 -2.4278 -2.4084 -2.0266 -2.0046 -1.1744 -1.0185 -0.7974 -0.6648 -0.1831 -0.1219 0.4301 0.4689 0.5745 0.6828 1.3123 1.3418 1.7881 1.8408 2.3775 2.3966 2.4781 2.5369 2.6861 2.7311 3.0172 3.0266 3.1419 3.1537 3.2997 3.3524 3.6172 3.6711 8.0236 8.4141 9.6172 9.9827 10.6180 10.9031 11.7161 11.7368 12.3402 12.4543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934 0.0900 ( 4056 PWs) bands (ev): -16.0239 -16.0194 -14.9851 -14.9822 -14.3719 -14.3673 -13.9446 -13.9395 -13.7687 -13.7614 -13.4308 -13.4178 -5.6243 -5.6125 -4.4973 -4.4942 -3.1073 -3.0868 -2.3902 -2.3581 -2.1150 -2.1037 -1.4088 -1.2993 -0.5340 -0.4157 -0.2758 -0.2392 0.4264 0.4795 0.5574 0.5837 1.4139 1.4434 1.9104 1.9474 2.2559 2.3590 2.6102 2.6358 2.7771 2.7956 2.8873 2.9058 3.0766 3.1032 3.3013 3.3196 3.6458 3.7100 8.0532 8.4270 9.6878 9.8777 10.6930 10.8045 11.6723 11.7108 12.2592 12.3476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934-0.4298 ( 4047 PWs) bands (ev): -15.9538 -15.9507 -15.1530 -15.1449 -14.3589 -14.3559 -13.9117 -13.9100 -13.7176 -13.7163 -13.4099 -13.4034 -5.6706 -5.6547 -4.4679 -4.4579 -2.9617 -2.9283 -2.5580 -2.5345 -2.2646 -2.2376 -1.3443 -1.2830 -0.4810 -0.4042 -0.0701 -0.0458 0.3861 0.4610 0.6824 0.7409 1.4797 1.5445 1.7753 1.8061 2.1686 2.1811 2.2664 2.3053 2.6828 2.7315 2.9822 2.9901 3.1485 3.1657 3.4977 3.4988 3.6533 3.7307 8.0162 8.3556 9.6666 9.9012 10.7098 10.8402 11.8621 11.9294 12.1747 12.2416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934-0.2565 ( 4042 PWs) bands (ev): -15.9596 -15.9583 -15.1374 -15.1255 -14.3787 -14.3767 -13.9547 -13.9521 -13.6197 -13.6152 -13.4530 -13.4459 -5.7020 -5.6827 -4.5224 -4.5165 -2.8992 -2.8703 -2.6573 -2.6303 -2.1529 -2.1224 -1.1318 -1.0720 -0.7103 -0.6145 0.0579 0.0853 0.4296 0.4736 0.7496 0.7819 1.3470 1.4009 1.5806 1.6276 2.0930 2.1125 2.4434 2.4813 2.7286 2.7539 2.9869 3.0069 3.0995 3.1311 3.4530 3.4943 3.6974 3.7420 7.9911 8.3375 9.6096 9.9803 10.6383 10.9656 11.8625 11.8787 12.2925 12.4021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5972 0.0555 ( 4063 PWs) bands (ev): -15.8626 -15.8606 -15.0255 -15.0249 -14.4995 -14.4934 -13.9475 -13.9439 -13.7295 -13.7215 -13.4900 -13.4832 -5.8269 -5.8184 -4.4679 -4.4616 -3.0462 -3.0190 -2.4282 -2.3964 -2.0268 -2.0106 -1.0875 -0.9687 -0.7356 -0.6989 -0.1727 -0.0664 0.3489 0.4121 0.6945 0.7262 1.2433 1.2688 1.6196 1.7020 2.3181 2.3546 2.5072 2.5511 2.6426 2.6640 2.9896 3.0060 3.2025 3.2074 3.4615 3.4797 3.8399 3.8681 8.1530 8.3677 9.7151 9.8230 10.7640 10.9279 11.8930 11.9559 12.1398 12.1694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5972 0.2288 ( 4054 PWs) bands (ev): -15.8597 -15.8556 -15.0029 -15.0008 -14.5537 -14.5486 -13.9263 -13.9259 -13.7184 -13.7165 -13.4933 -13.4877 -5.7938 -5.7900 -4.4382 -4.4298 -3.0288 -3.0022 -2.4006 -2.3752 -2.1342 -2.1262 -1.1516 -1.1006 -0.6912 -0.6524 -0.1106 -0.0215 0.2804 0.3594 0.6149 0.6776 1.1235 1.1654 1.8680 1.9467 2.2451 2.3177 2.5455 2.5512 2.8472 2.8891 3.0193 3.0283 3.0984 3.1157 3.3805 3.3960 3.8092 3.8616 8.1270 8.4432 9.7465 9.7822 10.8626 10.9899 11.7616 11.7854 12.1106 12.1477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5972-0.2910 ( 4065 PWs) bands (ev): -15.8244 -15.8214 -15.0049 -15.0041 -14.6610 -14.6564 -13.9370 -13.9344 -13.6769 -13.6746 -13.4413 -13.4355 -5.8477 -5.8434 -4.3394 -4.3277 -2.9601 -2.9269 -2.5658 -2.5482 -2.0971 -2.0786 -1.2526 -1.2039 -0.6025 -0.5600 -0.0160 0.0439 0.2385 0.3035 0.5419 0.5555 1.2953 1.3201 1.8387 1.8643 2.1922 2.2400 2.4191 2.4434 2.8071 2.8167 3.0690 3.0982 3.2516 3.2583 3.4340 3.4376 3.7297 3.7843 8.1732 8.4688 9.7798 9.8451 10.9751 11.0096 11.7744 11.7881 12.0280 12.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5972-0.1177 ( 4059 PWs) bands (ev): -15.8277 -15.8266 -15.0329 -15.0303 -14.6113 -14.6039 -13.9456 -13.9446 -13.6866 -13.6817 -13.4403 -13.4330 -5.8796 -5.8707 -4.3730 -4.3685 -2.9341 -2.9002 -2.6402 -2.6111 -1.9836 -1.9746 -1.1291 -1.0307 -0.7534 -0.6668 -0.0961 -0.0017 0.3609 0.4234 0.6358 0.6531 1.3691 1.4305 1.6129 1.6277 2.1059 2.1480 2.4315 2.4636 2.8109 2.8323 3.0001 3.0261 3.1812 3.1947 3.5465 3.5522 3.7903 3.8133 8.1982 8.3909 9.7868 9.8445 10.8628 10.9489 11.9218 11.9716 12.0529 12.0850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191 0.0278 ( 4059 PWs) bands (ev): -15.9580 -15.9575 -15.0259 -15.0172 -14.4159 -14.4127 -13.9053 -13.9003 -13.7897 -13.7838 -13.4307 -13.4251 -5.7118 -5.7079 -4.4989 -4.4960 -3.0640 -3.0438 -2.4734 -2.4289 -2.2345 -2.2113 -1.3065 -1.1933 -0.8620 -0.8179 0.1155 0.1682 0.2944 0.3725 1.0073 1.0495 1.3762 1.4038 1.8482 1.9170 2.2948 2.3185 2.5417 2.5747 2.7215 2.7533 2.8216 2.8436 3.1932 3.2036 3.4907 3.4945 3.5744 3.6104 8.0224 8.5415 9.7017 9.9198 10.7292 10.9531 11.7314 11.7747 12.0313 12.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191 0.2010 ( 4058 PWs) bands (ev): -15.9246 -15.9215 -15.0948 -15.0887 -14.4309 -14.4306 -13.9176 -13.9132 -13.6905 -13.6807 -13.4654 -13.4588 -5.6594 -5.6557 -4.5745 -4.5614 -2.9926 -2.9610 -2.6513 -2.6168 -2.1927 -2.1803 -1.1525 -1.0680 -0.7046 -0.6793 0.0377 0.0856 0.3416 0.4084 0.7762 0.8062 1.1763 1.2521 1.8954 2.0058 2.3312 2.3870 2.4120 2.4283 2.8790 2.8901 3.0223 3.0401 3.1633 3.1686 3.4121 3.4243 3.5972 3.6143 8.0440 8.5965 9.7533 9.9586 10.7424 10.9815 11.6946 11.7093 11.9884 12.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191-0.3187 ( 4057 PWs) bands (ev): -15.8944 -15.8915 -15.1316 -15.1276 -14.4658 -14.4589 -13.9659 -13.9626 -13.6005 -13.5971 -13.4573 -13.4537 -5.7048 -5.6986 -4.5059 -4.4934 -2.9829 -2.9306 -2.6911 -2.6870 -2.0724 -2.0601 -1.2284 -1.1665 -0.5912 -0.5253 -0.2435 -0.1981 0.3908 0.4737 0.6092 0.6560 1.3041 1.4216 1.8911 1.9565 2.2788 2.3163 2.4989 2.5191 2.8971 2.9134 3.0902 3.1027 3.2060 3.2180 3.3691 3.3822 3.5695 3.5834 8.0976 8.6173 9.8101 9.9915 10.8233 11.0134 11.6583 11.6730 11.9478 11.9662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191-0.1455 ( 4064 PWs) bands (ev): -15.9324 -15.9304 -15.0563 -15.0501 -14.4598 -14.4510 -13.9686 -13.9674 -13.6860 -13.6797 -13.4181 -13.4117 -5.7520 -5.7475 -4.4340 -4.4316 -3.0255 -3.0048 -2.6157 -2.5819 -2.0278 -2.0145 -1.3599 -1.2565 -0.8175 -0.7502 -0.2039 -0.1269 0.4296 0.5105 0.8064 0.8411 1.5636 1.6476 1.8776 1.8931 2.1817 2.2232 2.5066 2.5315 2.7807 2.8011 3.0045 3.0647 3.1839 3.1942 3.4111 3.4239 3.5774 3.5979 8.0758 8.5577 9.7585 9.9542 10.7880 11.0388 11.7084 11.7223 11.9799 11.9973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2409-0.0000 ( 4062 PWs) bands (ev): -16.1659 -16.1659 -14.9905 -14.9819 -14.3374 -14.3358 -13.8266 -13.8263 -13.7709 -13.7696 -13.3526 -13.3492 -5.4370 -5.4353 -4.5672 -4.5654 -3.2485 -3.2411 -2.5760 -2.5150 -2.3654 -2.3647 -1.4303 -1.3464 -0.7051 -0.6967 0.1165 0.1319 0.3708 0.4251 1.2944 1.3379 1.5599 1.5623 2.0805 2.1311 2.2714 2.2726 2.5016 2.5335 2.6028 2.6132 2.9307 2.9346 2.9872 2.9901 3.2846 3.2902 3.4702 3.4708 7.9600 8.5480 9.6918 9.8867 10.6162 11.0367 11.4873 11.4882 12.0851 12.2298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2409 0.1732 ( 4057 PWs) bands (ev): -16.1224 -16.1195 -15.1339 -15.1263 -14.2537 -14.2485 -13.8856 -13.8825 -13.6626 -13.6549 -13.3881 -13.3814 -5.4147 -5.4105 -4.6507 -4.6451 -3.1395 -3.1203 -2.7508 -2.7028 -2.2780 -2.2638 -1.2818 -1.1977 -0.6025 -0.5606 -0.0981 -0.0326 0.4232 0.5126 1.0040 1.0306 1.4980 1.5880 1.8427 1.9814 2.3302 2.3350 2.4183 2.4643 2.7543 2.7652 3.0479 3.0582 3.1405 3.1718 3.2540 3.2744 3.4781 3.4793 7.9230 8.4533 9.7302 9.9446 10.6852 10.9525 11.5659 11.5756 12.0393 12.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2409-0.3465 ( 4054 PWs) bands (ev): -16.0682 -16.0660 -15.2609 -15.2603 -14.1907 -14.1839 -13.9156 -13.9155 -13.5254 -13.5235 -13.4693 -13.4668 -5.3841 -5.3834 -4.7346 -4.7271 -2.9888 -2.9177 -2.8998 -2.8982 -2.2337 -2.2334 -1.1317 -1.0715 -0.5503 -0.5304 -0.0970 -0.0345 0.4337 0.5312 0.7414 0.7467 1.4156 1.5735 1.6750 1.6901 2.3870 2.3888 2.4912 2.4973 2.8815 2.8879 2.9892 2.9941 3.2681 3.2723 3.3437 3.3472 3.4968 3.5019 7.8944 8.3824 9.7688 9.9294 10.7385 10.8577 11.6832 11.6957 12.0218 12.0249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2409-0.1732 ( 4057 PWs) bands (ev): -16.1224 -16.1195 -15.1339 -15.1263 -14.2537 -14.2485 -13.8856 -13.8825 -13.6626 -13.6549 -13.3881 -13.3814 -5.4147 -5.4105 -4.6507 -4.6451 -3.1395 -3.1203 -2.7508 -2.7028 -2.2780 -2.2638 -1.2818 -1.1977 -0.6025 -0.5606 -0.0981 -0.0326 0.4232 0.5126 1.0040 1.0306 1.4980 1.5880 1.8427 1.9814 2.3302 2.3350 2.4183 2.4643 2.7543 2.7652 3.0479 3.0582 3.1405 3.1718 3.2540 3.2744 3.4781 3.4793 7.9230 8.4533 9.7302 9.9446 10.6852 10.9525 11.5659 11.5756 12.0393 12.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1257-0.0555 ( 4063 PWs) bands (ev): -16.0764 -16.0749 -14.9965 -14.9880 -14.3934 -14.3876 -13.9088 -13.9048 -13.6934 -13.6902 -13.4185 -13.4096 -5.5129 -5.5053 -4.6757 -4.6671 -3.0961 -3.0725 -2.6153 -2.6058 -2.2479 -2.2210 -1.1623 -1.0885 -0.5596 -0.5288 -0.0107 0.0558 0.3254 0.3968 0.8136 0.8694 1.4882 1.5375 1.6988 1.7639 2.3910 2.4173 2.4763 2.5137 2.5851 2.6073 3.0382 3.0468 3.1717 3.1778 3.3859 3.4205 3.5518 3.5879 8.0080 8.4882 9.5229 9.9170 10.7402 11.0230 11.6500 11.6761 12.1228 12.2895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1257 0.1177 ( 4054 PWs) bands (ev): -16.0574 -16.0545 -15.0355 -15.0306 -14.3958 -14.3914 -13.9274 -13.9236 -13.6779 -13.6769 -13.3836 -13.3786 -5.6492 -5.6399 -4.4479 -4.4455 -3.0451 -3.0350 -2.6901 -2.6687 -2.1508 -2.1475 -1.3401 -1.2522 -0.5620 -0.4835 -0.1985 -0.1286 0.3134 0.4250 0.7447 0.7910 1.4829 1.5222 2.0177 2.0406 2.3039 2.3229 2.4617 2.4774 2.7444 2.7660 2.9684 2.9932 3.1292 3.1571 3.3897 3.4073 3.5869 3.6230 8.0627 8.4030 9.6140 9.8442 10.8395 11.0524 11.6173 11.6403 12.0838 12.1534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1257-0.4020 ( 4031 PWs) bands (ev): -15.9990 -15.9974 -15.1695 -15.1630 -14.4039 -14.3980 -13.8672 -13.8641 -13.6359 -13.6322 -13.3914 -13.3904 -5.7034 -5.6906 -4.3984 -4.3974 -2.8909 -2.8490 -2.7532 -2.7385 -2.3738 -2.3543 -1.2094 -1.1551 -0.5154 -0.4676 -0.0941 -0.0752 0.3960 0.5064 0.6667 0.7065 1.2493 1.3365 1.9553 2.0123 2.2112 2.2322 2.4353 2.4479 2.8551 2.8804 3.0028 3.0267 3.1553 3.1796 3.4702 3.4743 3.5857 3.6165 8.0551 8.3838 9.6735 9.8587 10.8887 11.0019 11.7143 11.7626 12.0185 12.1016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1257-0.2288 ( 4059 PWs) bands (ev): -16.0233 -16.0212 -15.1277 -15.1191 -14.4008 -14.4001 -13.8410 -13.8399 -13.6434 -13.6370 -13.4373 -13.4305 -5.5844 -5.5716 -4.6144 -4.6024 -2.9432 -2.9199 -2.6687 -2.6397 -2.4496 -2.4185 -1.0537 -0.9942 -0.5397 -0.4960 0.0789 0.1331 0.4858 0.5251 0.7025 0.7644 1.1730 1.2619 1.6592 1.7332 2.2779 2.2918 2.4756 2.4926 2.8489 2.8730 3.0114 3.0251 3.1051 3.1194 3.4730 3.4823 3.5894 3.6194 7.9923 8.4525 9.6008 9.9323 10.7967 10.9982 11.7311 11.7562 12.1102 12.1772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0525-0.0833 ( 4050 PWs) bands (ev): -16.0282 -16.0254 -14.9665 -14.9583 -14.4027 -14.3948 -13.9853 -13.9837 -13.6735 -13.6622 -13.4689 -13.4540 -5.6557 -5.6403 -4.5555 -4.5454 -3.0927 -3.0667 -2.4278 -2.4084 -2.0266 -2.0046 -1.1744 -1.0185 -0.7974 -0.6648 -0.1831 -0.1219 0.4301 0.4689 0.5745 0.6828 1.3123 1.3418 1.7881 1.8408 2.3775 2.3966 2.4781 2.5369 2.6861 2.7311 3.0172 3.0266 3.1419 3.1537 3.2997 3.3524 3.6172 3.6711 8.0236 8.4141 9.6172 9.9827 10.6180 10.9031 11.7161 11.7368 12.3402 12.4543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0525 0.0900 ( 4056 PWs) bands (ev): -16.0239 -16.0194 -14.9851 -14.9822 -14.3719 -14.3673 -13.9446 -13.9395 -13.7687 -13.7614 -13.4308 -13.4178 -5.6243 -5.6125 -4.4973 -4.4942 -3.1073 -3.0868 -2.3902 -2.3581 -2.1150 -2.1037 -1.4088 -1.2993 -0.5340 -0.4157 -0.2758 -0.2392 0.4264 0.4795 0.5574 0.5837 1.4139 1.4434 1.9104 1.9474 2.2559 2.3590 2.6102 2.6358 2.7771 2.7956 2.8873 2.9058 3.0766 3.1032 3.3013 3.3196 3.6458 3.7100 8.0532 8.4270 9.6878 9.8777 10.6930 10.8045 11.6723 11.7108 12.2592 12.3476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0525-0.4298 ( 4047 PWs) bands (ev): -15.9538 -15.9507 -15.1530 -15.1449 -14.3589 -14.3559 -13.9117 -13.9100 -13.7176 -13.7163 -13.4099 -13.4034 -5.6706 -5.6547 -4.4679 -4.4579 -2.9617 -2.9283 -2.5580 -2.5345 -2.2646 -2.2376 -1.3443 -1.2830 -0.4810 -0.4042 -0.0701 -0.0458 0.3861 0.4610 0.6824 0.7409 1.4797 1.5445 1.7753 1.8061 2.1686 2.1811 2.2664 2.3053 2.6828 2.7315 2.9822 2.9901 3.1485 3.1657 3.4977 3.4988 3.6533 3.7307 8.0162 8.3556 9.6666 9.9012 10.7098 10.8402 11.8621 11.9294 12.1747 12.2416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0525-0.2565 ( 4042 PWs) bands (ev): -15.9596 -15.9583 -15.1374 -15.1255 -14.3787 -14.3767 -13.9547 -13.9521 -13.6197 -13.6152 -13.4530 -13.4459 -5.7020 -5.6827 -4.5224 -4.5165 -2.8992 -2.8703 -2.6573 -2.6303 -2.1529 -2.1224 -1.1318 -1.0720 -0.7103 -0.6145 0.0579 0.0853 0.4296 0.4736 0.7496 0.7819 1.3470 1.4009 1.5806 1.6276 2.0930 2.1125 2.4434 2.4813 2.7286 2.7539 2.9869 3.0069 3.0995 3.1311 3.4530 3.4943 3.6974 3.7420 7.9911 8.3375 9.6096 9.9803 10.6383 10.9656 11.8625 11.8787 12.2925 12.4021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2306-0.1110 ( 4070 PWs) bands (ev): -15.8341 -15.8310 -14.9487 -14.9401 -14.5370 -14.5352 -14.0529 -14.0467 -13.6983 -13.6841 -13.5188 -13.5059 -5.9817 -5.9678 -4.2058 -4.1989 -3.0368 -3.0223 -2.3426 -2.3226 -1.6876 -1.6836 -1.2163 -0.9871 -0.8540 -0.7414 -0.3574 -0.3049 0.2488 0.3459 0.4435 0.4541 1.3338 1.3399 1.6708 1.7249 2.1499 2.1545 2.5005 2.5571 2.8582 2.8924 3.0073 3.0160 3.1020 3.1347 3.4023 3.4645 3.7889 3.8594 7.9913 8.3115 9.7018 10.1115 10.5591 11.0122 11.9269 11.9330 12.5037 12.5909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2306 0.0622 ( 4063 PWs) bands (ev): -15.8488 -15.8436 -14.9221 -14.9208 -14.5207 -14.5162 -13.9775 -13.9745 -13.8180 -13.8067 -13.5132 -13.4972 -5.8263 -5.8156 -4.3408 -4.3297 -3.0728 -3.0677 -2.2264 -2.2184 -1.8729 -1.8345 -1.3971 -1.2845 -0.6490 -0.4667 -0.2953 -0.2038 0.1807 0.2791 0.4768 0.5030 1.3014 1.3056 1.6398 1.6967 2.3673 2.4277 2.6504 2.6710 2.7769 2.8079 2.9447 2.9571 3.1135 3.1375 3.2585 3.2972 3.8083 3.9013 7.9969 8.3623 9.7727 10.1287 10.5086 10.8117 11.8692 11.9132 12.3954 12.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2306-0.4575 ( 4076 PWs) bands (ev): -15.7822 -15.7778 -15.0742 -15.0679 -14.4883 -14.4869 -14.0167 -14.0127 -13.7457 -13.7417 -13.4805 -13.4687 -5.7599 -5.7467 -4.4536 -4.4367 -2.9946 -2.9760 -2.5288 -2.5102 -1.8350 -1.7996 -1.3671 -1.2997 -0.5075 -0.3581 -0.0431 0.0005 0.1483 0.2719 0.7767 0.8307 1.2307 1.2669 1.4841 1.5370 2.1080 2.1293 2.4675 2.4821 2.6169 2.7463 2.9906 3.0244 3.2083 3.2176 3.4311 3.4332 3.7919 3.9024 8.0281 8.3700 9.7603 10.0978 10.5135 10.8069 12.0528 12.1740 12.3076 12.3304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2306-0.2843 ( 4052 PWs) bands (ev): -15.7622 -15.7617 -15.1049 -15.0922 -14.5059 -14.5006 -14.0643 -14.0615 -13.6589 -13.6538 -13.4785 -13.4719 -5.9334 -5.9159 -4.2898 -4.2880 -2.8470 -2.8289 -2.7330 -2.7039 -1.7220 -1.7026 -1.1614 -1.0826 -0.6873 -0.5447 -0.1276 -0.1025 0.3128 0.4297 0.6435 0.6551 1.2736 1.2867 1.6218 1.6888 1.8455 1.8748 2.3276 2.3812 2.6817 2.7914 3.0511 3.0899 3.2218 3.2255 3.4812 3.5371 3.7973 3.8715 8.0173 8.3230 9.6874 10.0722 10.5791 10.9979 12.0944 12.1115 12.3949 12.5661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6600 0.0278 ( 4056 PWs) bands (ev): -15.6280 -15.6257 -15.0416 -15.0387 -14.6539 -14.6503 -14.0127 -14.0071 -13.7645 -13.7560 -13.5141 -13.5088 -6.1360 -6.1291 -4.0290 -4.0246 -2.9714 -2.9604 -2.4827 -2.4699 -1.7117 -1.6645 -1.1070 -0.9502 -0.6641 -0.5969 -0.3819 -0.2746 0.0752 0.1395 0.6698 0.6860 1.1320 1.1460 1.5636 1.6014 1.9987 2.0099 2.4781 2.5070 2.8696 2.8912 3.0352 3.0451 3.1983 3.2043 3.5631 3.5925 3.9130 3.9546 8.0884 8.2965 9.8199 9.9896 10.7213 10.9458 12.0631 12.1214 12.3261 12.3686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6600 0.2010 ( 4070 PWs) bands (ev): -15.6504 -15.6457 -14.9882 -14.9876 -14.6646 -14.6637 -14.0006 -13.9966 -13.7703 -13.7653 -13.5500 -13.5438 -5.9852 -5.9794 -4.2152 -4.2011 -3.0211 -3.0186 -2.4137 -2.3958 -1.6822 -1.6440 -1.2179 -1.1230 -0.6699 -0.5752 -0.2150 -0.1649 0.0376 0.1110 0.6791 0.6909 0.9865 1.0087 1.5850 1.6165 2.2435 2.2788 2.5456 2.5675 2.8761 2.9152 3.0527 3.0812 3.1116 3.1272 3.4215 3.4458 3.9316 3.9853 8.0544 8.3487 9.8131 9.9913 10.7192 10.9338 11.9535 11.9709 12.3156 12.3572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6600-0.3187 ( 4067 PWs) bands (ev): -15.6182 -15.6136 -15.0030 -14.9995 -14.7168 -14.7106 -14.0363 -14.0338 -13.7194 -13.7149 -13.5350 -13.5260 -5.8702 -5.8651 -4.3878 -4.3666 -3.0083 -2.9968 -2.5405 -2.5250 -1.5583 -1.5341 -1.2633 -1.1978 -0.5438 -0.4387 -0.1794 -0.0799 0.1262 0.1861 0.5628 0.5767 1.1441 1.1856 1.4179 1.4367 2.1160 2.1248 2.5951 2.6100 2.8169 2.8449 3.1293 3.1453 3.2115 3.2201 3.3820 3.3913 3.8853 3.9583 8.0905 8.3833 9.8509 9.9954 10.7426 10.8680 11.9964 12.0547 12.2321 12.2979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6600-0.1455 ( 4056 PWs) bands (ev): -15.5922 -15.5905 -15.0609 -15.0588 -14.7014 -14.6977 -14.0404 -14.0367 -13.7207 -13.7150 -13.4973 -13.4903 -6.0469 -6.0381 -4.1653 -4.1593 -2.9046 -2.8887 -2.7105 -2.6968 -1.5391 -1.5159 -1.1141 -1.0147 -0.6211 -0.5379 -0.2721 -0.1789 0.1701 0.2164 0.5999 0.6204 1.2141 1.2251 1.4312 1.4910 1.9630 1.9757 2.3642 2.3972 2.8584 2.8929 3.0995 3.1234 3.2089 3.2311 3.5884 3.5977 3.8658 3.9280 8.1200 8.3319 9.8566 9.9864 10.7537 10.8780 12.1267 12.1632 12.2681 12.3056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4819 0.0000 ( 4062 PWs) bands (ev): -15.7248 -15.7245 -15.0716 -15.0638 -14.5338 -14.5325 -13.9594 -13.9568 -13.8188 -13.8171 -13.4770 -13.4716 -6.0069 -6.0061 -4.1992 -4.1989 -2.9698 -2.9687 -2.4032 -2.4022 -2.0679 -1.9946 -1.2532 -1.1308 -0.8100 -0.7900 -0.0454 0.1082 0.1960 0.1967 0.9689 0.9851 1.0487 1.0621 1.8427 1.8845 2.0081 2.0193 2.5927 2.5949 2.7793 2.7794 3.0552 3.0562 3.1654 3.1668 3.5607 3.5680 3.7564 3.7611 8.0979 8.4975 9.9148 9.9988 10.6776 10.6939 11.9372 11.9491 12.1004 12.1594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4819 0.1732 ( 4064 PWs) bands (ev): -15.7107 -15.7080 -15.0726 -15.0670 -14.5662 -14.5607 -14.0229 -14.0179 -13.7263 -13.7188 -13.4966 -13.4903 -5.9143 -5.9118 -4.3316 -4.3178 -2.9620 -2.9533 -2.5657 -2.5428 -1.7965 -1.7688 -1.2943 -1.1785 -0.7592 -0.7279 -0.1695 -0.0984 0.2672 0.3378 0.6889 0.7142 1.2250 1.2643 1.7167 1.7647 2.2227 2.2341 2.5298 2.5651 2.8529 2.8922 3.0298 3.0612 3.1547 3.1886 3.4798 3.4937 3.7418 3.7468 8.1129 8.5635 9.9228 10.0369 10.6453 10.8087 11.8194 11.8615 12.0692 12.1298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4819-0.3465 ( 4046 PWs) bands (ev): -15.6951 -15.6910 -15.0743 -15.0739 -14.5909 -14.5902 -14.0583 -14.0582 -13.6402 -13.6375 -13.5281 -13.5267 -5.8023 -5.8016 -4.4855 -4.4602 -2.9663 -2.9560 -2.5823 -2.5805 -1.6617 -1.6601 -1.3293 -1.2344 -0.5848 -0.5599 -0.3537 -0.3429 0.3540 0.4407 0.5028 0.5064 1.3772 1.4732 1.5773 1.5801 2.3583 2.3654 2.5013 2.5052 3.0164 3.0176 3.0399 3.0417 3.2387 3.2391 3.3163 3.3253 3.7151 3.7195 8.1281 8.6263 9.9484 10.0655 10.6950 10.8379 11.7482 11.7656 12.0549 12.0551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4819-0.1732 ( 4064 PWs) bands (ev): -15.7107 -15.7080 -15.0726 -15.0670 -14.5662 -14.5607 -14.0229 -14.0179 -13.7263 -13.7188 -13.4966 -13.4903 -5.9143 -5.9118 -4.3316 -4.3178 -2.9620 -2.9533 -2.5657 -2.5428 -1.7965 -1.7688 -1.2943 -1.1785 -0.7592 -0.7279 -0.1695 -0.0984 0.2672 0.3378 0.6889 0.7142 1.2250 1.2643 1.7167 1.7647 2.2227 2.2341 2.5298 2.5651 2.8529 2.8922 3.0298 3.0612 3.1547 3.1886 3.4798 3.4937 3.7418 3.7468 8.1129 8.5635 9.9228 10.0369 10.6453 10.8087 11.8194 11.8615 12.0692 12.1298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3038-0.0278 ( 4059 PWs) bands (ev): -15.9580 -15.9575 -15.0259 -15.0172 -14.4159 -14.4127 -13.9053 -13.9003 -13.7897 -13.7838 -13.4307 -13.4251 -5.7118 -5.7079 -4.4989 -4.4960 -3.0640 -3.0438 -2.4734 -2.4289 -2.2345 -2.2113 -1.3065 -1.1933 -0.8620 -0.8179 0.1155 0.1682 0.2944 0.3725 1.0073 1.0495 1.3762 1.4038 1.8482 1.9170 2.2948 2.3185 2.5417 2.5747 2.7215 2.7533 2.8216 2.8436 3.1932 3.2036 3.4907 3.4945 3.5744 3.6104 8.0224 8.5415 9.7017 9.9198 10.7292 10.9531 11.7314 11.7747 12.0313 12.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3038 0.1455 ( 4064 PWs) bands (ev): -15.9324 -15.9304 -15.0563 -15.0501 -14.4598 -14.4510 -13.9686 -13.9674 -13.6860 -13.6797 -13.4181 -13.4117 -5.7520 -5.7475 -4.4340 -4.4316 -3.0255 -3.0048 -2.6157 -2.5819 -2.0278 -2.0145 -1.3599 -1.2565 -0.8175 -0.7502 -0.2039 -0.1269 0.4296 0.5105 0.8064 0.8411 1.5636 1.6476 1.8776 1.8931 2.1817 2.2232 2.5066 2.5315 2.7807 2.8011 3.0045 3.0647 3.1839 3.1942 3.4111 3.4239 3.5774 3.5979 8.0758 8.5577 9.7585 9.9542 10.7880 11.0388 11.7084 11.7223 11.9799 11.9973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3038-0.3742 ( 4057 PWs) bands (ev): -15.8944 -15.8915 -15.1316 -15.1276 -14.4658 -14.4589 -13.9659 -13.9626 -13.6005 -13.5971 -13.4573 -13.4537 -5.7048 -5.6986 -4.5059 -4.4934 -2.9829 -2.9306 -2.6911 -2.6870 -2.0724 -2.0601 -1.2284 -1.1665 -0.5912 -0.5253 -0.2435 -0.1981 0.3908 0.4737 0.6092 0.6560 1.3041 1.4216 1.8911 1.9565 2.2788 2.3163 2.4989 2.5191 2.8971 2.9134 3.0902 3.1027 3.2060 3.2180 3.3691 3.3822 3.5695 3.5834 8.0976 8.6173 9.8101 9.9915 10.8233 11.0134 11.6583 11.6730 11.9478 11.9662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3038-0.2010 ( 4058 PWs) bands (ev): -15.9246 -15.9215 -15.0948 -15.0887 -14.4309 -14.4306 -13.9176 -13.9132 -13.6905 -13.6807 -13.4654 -13.4588 -5.6594 -5.6557 -4.5745 -4.5614 -2.9926 -2.9610 -2.6513 -2.6168 -2.1927 -2.1803 -1.1525 -1.0680 -0.7046 -0.6793 0.0377 0.0856 0.3416 0.4084 0.7762 0.8062 1.1763 1.2521 1.8954 2.0058 2.3312 2.3870 2.4120 2.4283 2.8790 2.8901 3.0223 3.0401 3.1633 3.1686 3.4121 3.4243 3.5972 3.6143 8.0440 8.5965 9.7533 9.9586 10.7424 10.9815 11.6946 11.7093 11.9884 12.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1885 0.0833 ( 4056 PWs) bands (ev): -15.9474 -15.9474 -15.0291 -15.0291 -14.4648 -14.4648 -13.9029 -13.9029 -13.6972 -13.6972 -13.4667 -13.4667 -5.6503 -5.6503 -4.6542 -4.6542 -3.0563 -3.0563 -2.5565 -2.5565 -2.1450 -2.1450 -0.8703 -0.8703 -0.6146 -0.6146 0.0323 0.0323 0.2770 0.2770 0.7130 0.7130 1.3623 1.3623 1.6259 1.6259 2.3141 2.3141 2.5301 2.5301 2.6066 2.6066 3.0395 3.0395 3.2123 3.2123 3.4845 3.4845 3.8365 3.8365 8.2422 8.2422 9.6904 9.6904 10.9425 10.9425 11.8335 11.8335 12.1176 12.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1885 0.2565 ( 4058 PWs) bands (ev): -15.9263 -15.9243 -15.0206 -15.0187 -14.5771 -14.5704 -13.8832 -13.8804 -13.6717 -13.6688 -13.4323 -13.4285 -5.7822 -5.7774 -4.4436 -4.4362 -2.9517 -2.9465 -2.6040 -2.5848 -2.2515 -2.2440 -1.0800 -1.0323 -0.6190 -0.5531 -0.0103 0.0794 0.3050 0.3898 0.6431 0.6473 1.1749 1.2467 1.7872 1.8414 2.3239 2.3375 2.4474 2.4568 2.7965 2.8292 2.9661 2.9809 3.2364 3.2482 3.4778 3.4814 3.7622 3.7863 8.2459 8.3145 9.7248 9.7444 11.0007 11.0655 11.7498 11.8174 12.0019 12.0668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1885-0.2632 ( 4068 PWs) bands (ev): -15.9016 -15.9016 -15.0073 -15.0073 -14.6715 -14.6715 -13.8754 -13.8754 -13.6486 -13.6486 -13.3898 -13.3898 -5.8806 -5.8806 -4.2415 -4.2415 -2.7579 -2.7579 -2.6955 -2.6955 -2.3807 -2.3807 -1.2170 -1.2170 -0.5673 -0.5673 0.1021 0.1021 0.2838 0.2838 0.5514 0.5514 1.2357 1.2357 2.0046 2.0046 2.2583 2.2583 2.4255 2.4255 2.7454 2.7454 3.1575 3.1575 3.2808 3.2808 3.4601 3.4601 3.6774 3.6774 8.3176 8.3176 9.7821 9.7821 11.1457 11.1457 11.7155 11.7155 11.9451 11.9451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3666 0.0555 ( 4063 PWs) bands (ev): -15.8626 -15.8606 -15.0255 -15.0249 -14.4995 -14.4934 -13.9475 -13.9439 -13.7295 -13.7215 -13.4900 -13.4832 -5.8269 -5.8184 -4.4679 -4.4616 -3.0462 -3.0190 -2.4282 -2.3964 -2.0268 -2.0106 -1.0875 -0.9687 -0.7356 -0.6989 -0.1727 -0.0664 0.3489 0.4121 0.6945 0.7262 1.2433 1.2688 1.6196 1.7020 2.3181 2.3546 2.5072 2.5511 2.6426 2.6640 2.9896 3.0060 3.2025 3.2074 3.4615 3.4797 3.8399 3.8681 8.1530 8.3677 9.7151 9.8230 10.7640 10.9279 11.8930 11.9559 12.1398 12.1694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3666 0.2288 ( 4054 PWs) bands (ev): -15.8597 -15.8556 -15.0029 -15.0008 -14.5537 -14.5486 -13.9263 -13.9259 -13.7184 -13.7165 -13.4933 -13.4877 -5.7938 -5.7900 -4.4382 -4.4298 -3.0288 -3.0022 -2.4006 -2.3752 -2.1342 -2.1262 -1.1516 -1.1006 -0.6912 -0.6524 -0.1106 -0.0215 0.2804 0.3594 0.6149 0.6776 1.1235 1.1654 1.8680 1.9467 2.2451 2.3177 2.5455 2.5512 2.8472 2.8891 3.0193 3.0283 3.0984 3.1157 3.3805 3.3960 3.8092 3.8616 8.1270 8.4432 9.7465 9.7822 10.8626 10.9899 11.7616 11.7854 12.1106 12.1477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3666-0.2910 ( 4065 PWs) bands (ev): -15.8244 -15.8214 -15.0049 -15.0041 -14.6610 -14.6564 -13.9370 -13.9344 -13.6769 -13.6746 -13.4413 -13.4355 -5.8477 -5.8434 -4.3394 -4.3277 -2.9601 -2.9269 -2.5658 -2.5482 -2.0971 -2.0786 -1.2526 -1.2039 -0.6025 -0.5600 -0.0160 0.0439 0.2385 0.3035 0.5419 0.5555 1.2953 1.3201 1.8387 1.8643 2.1922 2.2400 2.4191 2.4434 2.8071 2.8167 3.0690 3.0982 3.2516 3.2583 3.4340 3.4376 3.7297 3.7843 8.1732 8.4688 9.7798 9.8451 10.9751 11.0096 11.7744 11.7881 12.0280 12.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3666-0.1177 ( 4059 PWs) bands (ev): -15.8277 -15.8266 -15.0329 -15.0303 -14.6113 -14.6039 -13.9456 -13.9446 -13.6866 -13.6817 -13.4403 -13.4330 -5.8796 -5.8707 -4.3730 -4.3685 -2.9341 -2.9002 -2.6402 -2.6111 -1.9836 -1.9746 -1.1291 -1.0307 -0.7534 -0.6668 -0.0961 -0.0017 0.3609 0.4234 0.6358 0.6531 1.3691 1.4305 1.6129 1.6277 2.1059 2.1480 2.4315 2.4636 2.8109 2.8323 3.0001 3.0261 3.1812 3.1947 3.5465 3.5522 3.7903 3.8133 8.1982 8.3909 9.7868 9.8445 10.8628 10.9489 11.9218 11.9716 12.0529 12.0850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5447 0.0278 ( 4056 PWs) bands (ev): -15.6280 -15.6257 -15.0416 -15.0387 -14.6539 -14.6503 -14.0127 -14.0071 -13.7645 -13.7560 -13.5141 -13.5088 -6.1360 -6.1291 -4.0290 -4.0246 -2.9714 -2.9604 -2.4827 -2.4699 -1.7117 -1.6645 -1.1070 -0.9502 -0.6641 -0.5969 -0.3819 -0.2746 0.0752 0.1395 0.6698 0.6860 1.1320 1.1460 1.5636 1.6014 1.9987 2.0099 2.4781 2.5070 2.8696 2.8912 3.0352 3.0451 3.1983 3.2043 3.5631 3.5925 3.9130 3.9546 8.0884 8.2965 9.8199 9.9896 10.7213 10.9458 12.0631 12.1214 12.3261 12.3686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5447 0.2010 ( 4070 PWs) bands (ev): -15.6504 -15.6457 -14.9882 -14.9876 -14.6646 -14.6637 -14.0006 -13.9966 -13.7703 -13.7653 -13.5500 -13.5438 -5.9852 -5.9794 -4.2152 -4.2011 -3.0211 -3.0186 -2.4137 -2.3958 -1.6822 -1.6440 -1.2179 -1.1230 -0.6699 -0.5752 -0.2150 -0.1649 0.0376 0.1110 0.6791 0.6909 0.9865 1.0087 1.5850 1.6165 2.2435 2.2788 2.5456 2.5675 2.8761 2.9152 3.0527 3.0812 3.1116 3.1272 3.4215 3.4458 3.9316 3.9853 8.0544 8.3487 9.8131 9.9913 10.7192 10.9338 11.9535 11.9709 12.3156 12.3572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5447-0.3187 ( 4067 PWs) bands (ev): -15.6182 -15.6136 -15.0030 -14.9995 -14.7168 -14.7106 -14.0363 -14.0338 -13.7194 -13.7149 -13.5350 -13.5260 -5.8702 -5.8651 -4.3878 -4.3666 -3.0083 -2.9968 -2.5405 -2.5250 -1.5583 -1.5341 -1.2633 -1.1978 -0.5438 -0.4387 -0.1794 -0.0799 0.1262 0.1861 0.5628 0.5767 1.1441 1.1856 1.4179 1.4367 2.1160 2.1248 2.5951 2.6100 2.8169 2.8449 3.1293 3.1453 3.2115 3.2201 3.3820 3.3913 3.8853 3.9583 8.0905 8.3833 9.8509 9.9954 10.7426 10.8680 11.9964 12.0547 12.2321 12.2979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5447-0.1455 ( 4056 PWs) bands (ev): -15.5922 -15.5905 -15.0609 -15.0588 -14.7014 -14.6977 -14.0404 -14.0367 -13.7207 -13.7150 -13.4973 -13.4903 -6.0469 -6.0381 -4.1653 -4.1593 -2.9046 -2.8887 -2.7105 -2.6968 -1.5391 -1.5159 -1.1141 -1.0147 -0.6211 -0.5379 -0.2721 -0.1789 0.1701 0.2164 0.5999 0.6204 1.2141 1.2251 1.4312 1.4910 1.9630 1.9757 2.3642 2.3972 2.8584 2.8929 3.0995 3.1234 3.2089 3.2311 3.5884 3.5977 3.8658 3.9280 8.1200 8.3319 9.8566 9.9864 10.7537 10.8780 12.1267 12.1632 12.2681 12.3056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3459 0.1665 ( 4066 PWs) bands (ev): -15.4047 -15.4047 -15.1301 -15.1301 -14.7808 -14.7808 -14.0161 -14.0161 -13.7773 -13.7773 -13.5188 -13.5188 -6.2748 -6.2748 -3.7407 -3.7407 -2.8686 -2.8686 -2.7540 -2.7540 -1.4412 -1.4412 -0.8592 -0.8592 -0.5382 -0.5382 -0.4569 -0.4569 -0.1356 -0.1356 0.7725 0.7725 1.0088 1.0088 1.4292 1.4292 1.8423 1.8423 2.3872 2.3872 2.9274 2.9274 3.0879 3.0879 3.2403 3.2403 3.6917 3.6917 4.0077 4.0077 8.1226 8.1226 9.9114 9.9114 10.9492 10.9492 12.1994 12.1994 12.5293 12.5293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3459 0.3398 ( 4069 PWs) bands (ev): -15.4324 -15.4315 -15.0731 -15.0691 -14.8027 -14.7968 -14.0313 -14.0257 -13.7619 -13.7569 -13.5489 -13.5474 -6.1201 -6.1147 -4.0202 -4.0118 -3.0134 -2.9976 -2.6312 -2.6117 -1.3110 -1.3006 -1.0019 -0.9977 -0.5377 -0.4264 -0.3796 -0.2265 -0.0896 -0.0434 0.7282 0.7476 0.8452 0.8478 1.3721 1.3802 1.9476 2.0027 2.3682 2.3839 2.9840 3.0023 3.1412 3.1820 3.1957 3.2033 3.5644 3.5747 4.0179 4.0355 8.0988 8.1558 9.8925 9.9540 10.8836 10.8948 12.1771 12.1825 12.4337 12.5228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3459-0.1799 ( 4070 PWs) bands (ev): -15.4519 -15.4519 -15.0190 -15.0190 -14.8162 -14.8162 -14.0435 -14.0435 -13.7420 -13.7420 -13.5773 -13.5773 -5.9176 -5.9176 -4.3347 -4.3347 -3.0452 -3.0452 -2.5414 -2.5414 -1.2217 -1.2217 -1.1507 -1.1507 -0.3674 -0.3674 -0.2209 -0.2209 0.1099 0.1099 0.5010 0.5010 1.0061 1.0061 1.1318 1.1318 1.9057 1.9057 2.8550 2.8550 2.8978 2.8978 3.1288 3.1288 3.1605 3.1605 3.4142 3.4142 4.0491 4.0491 8.1350 8.1350 9.9379 9.9379 10.8366 10.8366 12.1844 12.1844 12.3889 12.3889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3687 ev ! total energy = -225.22064862 Ry Harris-Foulkes estimate = -225.22064863 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.89027687 Ry hartree contribution = 83.89314547 Ry xc contribution = -56.99427534 Ry ewald contribution = -141.22924188 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file BixBO2x3.save init_run : 17.89s CPU 35.23s WALL ( 1 calls) electrons : 619.06s CPU 628.57s WALL ( 1 calls) Called by init_run: wfcinit : 7.35s CPU 10.74s WALL ( 1 calls) potinit : 0.71s CPU 2.83s WALL ( 1 calls) Called by electrons: c_bands : 546.88s CPU 552.32s WALL ( 29 calls) sum_band : 69.03s CPU 70.70s WALL ( 29 calls) v_of_rho : 0.47s CPU 1.74s WALL ( 30 calls) v_h : 0.06s CPU 0.12s WALL ( 30 calls) v_xc : 0.40s CPU 1.21s WALL ( 30 calls) newd : 1.97s CPU 2.63s WALL ( 30 calls) mix_rho : 0.49s CPU 1.69s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.84s CPU 1.36s WALL ( 4484 calls) cegterg : 534.57s CPU 539.63s WALL ( 2204 calls) Called by sum_band: sum_band:bec : 3.64s CPU 4.43s WALL ( 2204 calls) addusdens : 0.87s CPU 0.89s WALL ( 29 calls) Called by *egterg: h_psi : 292.91s CPU 298.99s WALL ( 7092 calls) s_psi : 20.79s CPU 20.98s WALL ( 7092 calls) g_psi : 0.51s CPU 0.56s WALL ( 4812 calls) cdiaghg : 121.55s CPU 120.87s WALL ( 7016 calls) cegterg:over : 46.85s CPU 45.84s WALL ( 4812 calls) cegterg:upda : 7.45s CPU 9.03s WALL ( 4812 calls) cegterg:last : 5.16s CPU 5.96s WALL ( 2386 calls) Called by h_psi: h_psi:vloc : 234.10s CPU 238.59s WALL ( 7092 calls) h_psi:vnl : 58.40s CPU 59.55s WALL ( 7092 calls) add_vuspsi : 16.87s CPU 19.15s WALL ( 7092 calls) General routines calbec : 56.88s CPU 54.95s WALL ( 9296 calls) fft : 1.30s CPU 3.03s WALL ( 914 calls) ffts : 0.11s CPU 0.12s WALL ( 236 calls) fftw : 267.86s CPU 268.04s WALL ( 1653548 calls) interpolate : 0.35s CPU 0.49s WALL ( 236 calls) Parallel routines fft_scatter : 169.54s CPU 169.02s WALL ( 1654698 calls) PWSCF : 10m47.61s CPU 11m50.74s WALL This run was terminated on: 11:30:47 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=