Program PWSCF v.5.1.1 starts on 25Nov2015 at 12:22:55 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 34 19 5 1551 672 105 Max 35 20 6 1556 692 114 Sum 1641 949 279 74545 32805 5299 bravais-lattice index = 14 lattice parameter (alat) = 8.2254 a.u. unit-cell volume = 753.3959 (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)= 8.225380 celldm(2)= 1.000000 celldm(3)= 1.496364 celldm(4)= 0.219040 celldm(5)= 0.219040 celldm(6)= 0.344309 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.344309 0.938856 0.000000 ) a(3) = ( 0.327764 0.228908 1.441970 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.366733 -0.169085 ) b(2) = ( 0.000000 1.065126 -0.169085 ) b(3) = ( 0.000000 0.000000 0.693496 ) 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 0.1733739), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3467479), wk = 0.0069444 k( 4) = ( 0.0000000 0.1775210 -0.0281809), wk = 0.0138889 k( 5) = ( 0.0000000 0.1775210 0.1451931), wk = 0.0138889 k( 6) = ( 0.0000000 0.1775210 -0.3749288), wk = 0.0138889 k( 7) = ( 0.0000000 0.1775210 -0.2015548), wk = 0.0138889 k( 8) = ( 0.0000000 0.3550419 -0.0563618), wk = 0.0138889 k( 9) = ( 0.0000000 0.3550419 0.1170122), wk = 0.0138889 k( 10) = ( 0.0000000 0.3550419 -0.4031097), wk = 0.0138889 k( 11) = ( 0.0000000 0.3550419 -0.2297357), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5325629 0.0845427), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5325629 0.2579166), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5325629 -0.2622052), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0611222 -0.0281809), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0611222 0.1451931), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0611222 -0.3749288), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0611222 -0.2015548), wk = 0.0138889 k( 19) = ( 0.1666667 0.1163988 -0.0563618), wk = 0.0138889 k( 20) = ( 0.1666667 0.1163988 0.1170122), wk = 0.0138889 k( 21) = ( 0.1666667 0.1163988 -0.4031097), wk = 0.0138889 k( 22) = ( 0.1666667 0.1163988 -0.2297357), wk = 0.0138889 k( 23) = ( 0.1666667 0.2939198 -0.0845427), wk = 0.0138889 k( 24) = ( 0.1666667 0.2939198 0.0888313), wk = 0.0138889 k( 25) = ( 0.1666667 0.2939198 -0.4312905), wk = 0.0138889 k( 26) = ( 0.1666667 0.2939198 -0.2579166), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5936851 0.0563618), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5936851 0.2297357), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5936851 -0.2903861), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5936851 -0.1170122), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4161641 0.0281809), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4161641 0.2015548), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4161641 -0.3185670), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4161641 -0.1451931), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2386431 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2386431 0.1733739), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2386431 -0.3467479), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2386431 -0.1733739), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1222443 -0.0563618), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1222443 0.1170122), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1222443 -0.4031097), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1222443 -0.2297357), wk = 0.0138889 k( 43) = ( 0.3333333 0.0552767 -0.0845427), wk = 0.0138889 k( 44) = ( 0.3333333 0.0552767 0.0888313), wk = 0.0138889 k( 45) = ( 0.3333333 0.0552767 -0.4312905), wk = 0.0138889 k( 46) = ( 0.3333333 0.0552767 -0.2579166), wk = 0.0138889 k( 47) = ( 0.3333333 0.2327976 -0.1127236), wk = 0.0138889 k( 48) = ( 0.3333333 0.2327976 0.0606504), wk = 0.0138889 k( 49) = ( 0.3333333 0.2327976 -0.4594714), wk = 0.0138889 k( 50) = ( 0.3333333 0.2327976 -0.2860975), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6548072 0.0281809), wk = 0.0138889 k( 52) = ( 0.3333333 -0.6548072 0.2015548), wk = 0.0138889 k( 53) = ( 0.3333333 -0.6548072 -0.3185670), wk = 0.0138889 k( 54) = ( 0.3333333 -0.6548072 -0.1451931), wk = 0.0138889 k( 55) = ( 0.3333333 -0.4772863 -0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.4772863 0.1733739), wk = 0.0138889 k( 57) = ( 0.3333333 -0.4772863 -0.3467479), wk = 0.0138889 k( 58) = ( 0.3333333 -0.4772863 -0.1733739), wk = 0.0138889 k( 59) = ( 0.3333333 -0.2997653 -0.0281809), wk = 0.0138889 k( 60) = ( 0.3333333 -0.2997653 0.1451931), wk = 0.0138889 k( 61) = ( 0.3333333 -0.2997653 -0.3749288), wk = 0.0138889 k( 62) = ( 0.3333333 -0.2997653 -0.2015548), wk = 0.0138889 k( 63) = ( -0.5000000 0.1833665 0.0845427), wk = 0.0069444 k( 64) = ( -0.5000000 0.1833665 0.2579166), wk = 0.0138889 k( 65) = ( -0.5000000 0.1833665 -0.2622052), wk = 0.0069444 k( 66) = ( -0.5000000 0.3608874 0.0563618), wk = 0.0138889 k( 67) = ( -0.5000000 0.3608874 0.2297357), wk = 0.0138889 k( 68) = ( -0.5000000 0.3608874 -0.2903861), wk = 0.0138889 k( 69) = ( -0.5000000 0.3608874 -0.1170122), wk = 0.0138889 k( 70) = ( -0.5000000 0.5384084 0.0281809), wk = 0.0138889 k( 71) = ( -0.5000000 0.5384084 0.2015548), wk = 0.0138889 k( 72) = ( -0.5000000 0.5384084 -0.3185670), wk = 0.0138889 k( 73) = ( -0.5000000 0.5384084 -0.1451931), wk = 0.0138889 k( 74) = ( -0.5000000 -0.3491965 0.1690853), wk = 0.0069444 k( 75) = ( -0.5000000 -0.3491965 0.3424593), wk = 0.0138889 k( 76) = ( -0.5000000 -0.3491965 -0.1776626), 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: 74545 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32805 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 188, 60) NL pseudopotentials 0.20 Mb ( 94, 142) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1554) G-vector shells 0.01 Mb ( 1511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 188, 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 57.5 secs per-process dynamical memory: 37.9 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 89.3 secs total energy = -224.91749572 Ry Harris-Foulkes estimate = -225.86038401 Ry estimated scf accuracy < 2.32937290 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 107.2 secs total energy = -224.95819915 Ry Harris-Foulkes estimate = -225.13885179 Ry estimated scf accuracy < 0.38180608 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 3.1 total cpu time spent up to now is 140.2 secs total energy = -225.19547550 Ry Harris-Foulkes estimate = -225.28622566 Ry estimated scf accuracy < 0.24867797 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 156.0 secs total energy = -225.17503699 Ry Harris-Foulkes estimate = -225.21180076 Ry estimated scf accuracy < 0.07064566 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 187.3 secs total energy = -225.23595208 Ry Harris-Foulkes estimate = -225.25664426 Ry estimated scf accuracy < 0.11447938 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): 1.547E-05 0.000E+00 total cpu time spent up to now is 202.5 secs total energy = -225.20377091 Ry Harris-Foulkes estimate = -225.23698744 Ry estimated scf accuracy < 0.07024295 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.4 negative rho (up, down): 1.503E-05 0.000E+00 total cpu time spent up to now is 224.3 secs total energy = -225.21885772 Ry Harris-Foulkes estimate = -225.21887575 Ry estimated scf accuracy < 0.00112222 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 4.0 negative rho (up, down): 1.656E-05 0.000E+00 total cpu time spent up to now is 261.8 secs total energy = -225.22328223 Ry Harris-Foulkes estimate = -225.22350361 Ry estimated scf accuracy < 0.00160509 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.0 negative rho (up, down): 3.390E-05 0.000E+00 total cpu time spent up to now is 277.2 secs total energy = -225.22295025 Ry Harris-Foulkes estimate = -225.22329610 Ry estimated scf accuracy < 0.00121056 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 4.0 negative rho (up, down): 3.356E-05 0.000E+00 total cpu time spent up to now is 313.7 secs total energy = -225.22515634 Ry Harris-Foulkes estimate = -225.22550799 Ry estimated scf accuracy < 0.00812880 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.0 negative rho (up, down): 4.941E-05 0.000E+00 total cpu time spent up to now is 329.1 secs total energy = -225.22391397 Ry Harris-Foulkes estimate = -225.22518128 Ry estimated scf accuracy < 0.00758045 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 3.0 negative rho (up, down): 4.923E-05 0.000E+00 total cpu time spent up to now is 348.7 secs total energy = -225.22416157 Ry Harris-Foulkes estimate = -225.22405984 Ry estimated scf accuracy < 0.00430278 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.0 negative rho (up, down): 5.111E-05 0.000E+00 total cpu time spent up to now is 364.0 secs total energy = -225.22409094 Ry Harris-Foulkes estimate = -225.22417810 Ry estimated scf accuracy < 0.00449744 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.0 negative rho (up, down): 5.055E-05 0.000E+00 total cpu time spent up to now is 380.4 secs total energy = -225.22395278 Ry Harris-Foulkes estimate = -225.22410362 Ry estimated scf accuracy < 0.00414351 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.0 negative rho (up, down): 4.885E-05 0.000E+00 total cpu time spent up to now is 395.8 secs total energy = -225.22379042 Ry Harris-Foulkes estimate = -225.22397008 Ry estimated scf accuracy < 0.00364363 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 1.0 negative rho (up, down): 4.665E-05 0.000E+00 total cpu time spent up to now is 411.1 secs total energy = -225.22192805 Ry Harris-Foulkes estimate = -225.22380125 Ry estimated scf accuracy < 0.00316065 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 3.0 negative rho (up, down): 4.826E-05 0.000E+00 total cpu time spent up to now is 443.7 secs total energy = -225.22288106 Ry Harris-Foulkes estimate = -225.22316623 Ry estimated scf accuracy < 0.00055232 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 1.0 negative rho (up, down): 4.937E-05 0.000E+00 total cpu time spent up to now is 459.0 secs total energy = -225.22286191 Ry Harris-Foulkes estimate = -225.22292085 Ry estimated scf accuracy < 0.00008006 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 4.0 negative rho (up, down): 4.743E-05 0.000E+00 total cpu time spent up to now is 495.9 secs total energy = -225.22297407 Ry Harris-Foulkes estimate = -225.22309911 Ry estimated scf accuracy < 0.00034523 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 4.0 negative rho (up, down): 4.658E-05 0.000E+00 total cpu time spent up to now is 520.2 secs total energy = -225.22296752 Ry Harris-Foulkes estimate = -225.22299794 Ry estimated scf accuracy < 0.00005907 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.6 negative rho (up, down): 4.670E-05 0.000E+00 total cpu time spent up to now is 545.0 secs total energy = -225.22298607 Ry Harris-Foulkes estimate = -225.22298659 Ry estimated scf accuracy < 0.00000163 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 4.1 negative rho (up, down): 4.718E-05 0.000E+00 total cpu time spent up to now is 579.6 secs total energy = -225.22298781 Ry Harris-Foulkes estimate = -225.22298789 Ry estimated scf accuracy < 0.00000060 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 4.1 negative rho (up, down): 4.756E-05 0.000E+00 total cpu time spent up to now is 602.1 secs total energy = -225.22298773 Ry Harris-Foulkes estimate = -225.22298794 Ry estimated scf accuracy < 0.00000061 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 1.0 negative rho (up, down): 4.781E-05 0.000E+00 total cpu time spent up to now is 617.4 secs total energy = -225.22298764 Ry Harris-Foulkes estimate = -225.22298776 Ry estimated scf accuracy < 0.00000019 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 3.2 negative rho (up, down): 4.794E-05 0.000E+00 total cpu time spent up to now is 649.4 secs total energy = -225.22298766 Ry Harris-Foulkes estimate = -225.22298783 Ry estimated scf accuracy < 0.00000031 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 3.8 negative rho (up, down): 4.787E-05 0.000E+00 total cpu time spent up to now is 675.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4083 PWs) bands (ev): -16.4218 -16.4218 -15.0462 -15.0462 -14.4155 -14.4155 -13.8520 -13.8520 -13.7542 -13.7542 -13.3629 -13.3629 -5.3049 -5.3049 -4.5840 -4.5840 -3.5296 -3.5296 -2.8198 -2.8198 -2.7638 -2.7638 -1.2198 -1.2198 -0.3138 -0.3138 0.0359 0.0359 0.2768 0.2768 1.1241 1.1241 1.4575 1.4575 1.8609 1.8609 2.1708 2.1708 2.2770 2.2770 2.4079 2.4079 2.7624 2.7624 2.9144 2.9144 3.1449 3.1449 3.2971 3.2971 8.1637 8.1637 9.8744 9.8744 10.4356 10.4356 10.8593 10.8593 12.1567 12.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1734 ( 4082 PWs) bands (ev): -16.3711 -16.3683 -15.2669 -15.2581 -14.2112 -14.2030 -13.8723 -13.8705 -13.7133 -13.7097 -13.4251 -13.4200 -5.2625 -5.2556 -4.7590 -4.7577 -3.3491 -3.3320 -2.9690 -2.9363 -2.6470 -2.6120 -1.1480 -1.1016 -0.4143 -0.3695 -0.0838 0.0863 0.3284 0.4502 0.6288 0.8120 1.2700 1.4108 1.6274 1.6469 2.2591 2.2613 2.4571 2.4600 2.6312 2.6438 2.8506 2.8929 2.9455 2.9507 3.1021 3.1077 3.3964 3.4002 7.8640 7.9141 9.6448 9.7956 10.3433 10.6530 11.0369 11.0642 12.1087 12.2465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3467 ( 4078 PWs) bands (ev): -16.3059 -16.3059 -15.4366 -15.4366 -14.0437 -14.0437 -13.8953 -13.8953 -13.5885 -13.5885 -13.5668 -13.5668 -5.1731 -5.1731 -4.9464 -4.9464 -3.1697 -3.1697 -3.0147 -3.0147 -2.5643 -2.5643 -1.0396 -1.0396 -0.4048 -0.4048 -0.1456 -0.1456 0.4455 0.4455 0.5711 0.5711 1.1953 1.1953 1.5070 1.5070 2.2846 2.2846 2.4654 2.4654 2.6805 2.6805 2.9256 2.9256 3.0838 3.0838 3.2660 3.2660 3.4825 3.4825 7.5991 7.5991 9.5936 9.5936 10.5061 10.5061 11.3647 11.3647 12.0936 12.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1775-0.0282 ( 4091 PWs) bands (ev): -16.3434 -16.3423 -15.0508 -15.0447 -14.4125 -14.4075 -13.9184 -13.9162 -13.7711 -13.7678 -13.4104 -13.4034 -5.3576 -5.3525 -4.7337 -4.7271 -3.4116 -3.4003 -2.7924 -2.7756 -2.5337 -2.5156 -1.3634 -1.2786 -0.4921 -0.4453 -0.0837 -0.0039 0.2951 0.3244 1.0455 1.0946 1.4664 1.5504 1.6595 1.7123 2.2801 2.3028 2.3700 2.4043 2.5408 2.5677 2.7585 2.7755 2.9404 2.9484 3.1137 3.1169 3.3162 3.3195 7.9191 8.3315 9.5679 9.8832 10.3995 10.5797 11.1270 11.1790 12.0808 12.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1775 0.1452 ( 4081 PWs) bands (ev): -16.3082 -16.3051 -15.1998 -15.1928 -14.2539 -14.2464 -13.9566 -13.9549 -13.7697 -13.7674 -13.4130 -13.4106 -5.4091 -5.3977 -4.6970 -4.6954 -3.3366 -3.3147 -2.8815 -2.8482 -2.4719 -2.4530 -1.3413 -1.2815 -0.4336 -0.3903 -0.1685 -0.0734 0.2603 0.3838 0.7324 0.8595 1.4468 1.4923 1.7341 1.7481 2.1661 2.1729 2.4403 2.4555 2.6255 2.6328 2.8843 2.8933 2.9817 3.0159 3.1052 3.1233 3.4022 3.4047 7.8289 8.1384 9.6054 9.7703 10.4435 10.5748 11.2273 11.2435 12.0529 12.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1775-0.3749 ( 4082 PWs) bands (ev): -16.2375 -16.2361 -15.3857 -15.3816 -14.1553 -14.1501 -13.9325 -13.9303 -13.6787 -13.6721 -13.5007 -13.4970 -5.3919 -5.3778 -4.8164 -4.8146 -3.1226 -3.0995 -2.9429 -2.9120 -2.5356 -2.5134 -1.1963 -1.1548 -0.5347 -0.4774 -0.1724 -0.0714 0.4444 0.4968 0.6525 0.6664 1.1882 1.2570 1.5998 1.6697 2.2350 2.2400 2.4182 2.4298 2.6275 2.6353 2.9043 2.9162 3.0513 3.0720 3.2996 3.3223 3.4522 3.4584 7.6311 7.9172 9.5324 9.7223 10.5189 10.5824 11.4554 11.4828 12.0173 12.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1775-0.2016 ( 4096 PWs) bands (ev): -16.2837 -16.2813 -15.2682 -15.2585 -14.2704 -14.2656 -13.9045 -13.9035 -13.6824 -13.6755 -13.4918 -13.4827 -5.3294 -5.3219 -4.8673 -4.8596 -3.2108 -3.1979 -2.8744 -2.8487 -2.5824 -2.5426 -1.2097 -1.1253 -0.5769 -0.5279 -0.0951 0.0171 0.4246 0.4833 0.7565 0.7905 1.2355 1.3051 1.7518 1.8206 2.1745 2.1898 2.3793 2.3816 2.6682 2.6707 2.8628 2.8999 2.9592 2.9667 3.1974 3.2230 3.3834 3.3857 7.7299 8.0925 9.5127 9.8343 10.4550 10.6778 11.2916 11.2953 12.0709 12.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3550-0.0564 ( 4105 PWs) bands (ev): -16.1521 -16.1507 -15.0742 -15.0660 -14.4762 -14.4706 -14.0010 -13.9974 -13.7822 -13.7788 -13.5020 -13.4932 -5.6029 -5.5957 -4.7788 -4.7704 -3.1831 -3.1600 -2.7101 -2.7008 -2.3470 -2.3216 -1.2408 -1.1649 -0.6528 -0.6199 -0.1027 -0.0379 0.2383 0.3089 0.7221 0.7810 1.3903 1.4437 1.5949 1.6616 2.2828 2.3081 2.3852 2.4259 2.4881 2.5138 2.9341 2.9432 3.0702 3.0769 3.2719 3.3088 3.4364 3.4705 7.8569 8.3389 9.3719 9.7685 10.5787 10.8539 11.4957 11.5188 11.9743 12.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3550 0.1170 ( 4088 PWs) bands (ev): -16.1338 -16.1310 -15.1113 -15.1066 -14.4792 -14.4749 -14.0197 -14.0162 -13.7673 -13.7663 -13.4672 -13.4623 -5.7381 -5.7291 -4.5554 -4.5531 -3.1359 -3.1263 -2.7739 -2.7547 -2.2578 -2.2544 -1.4214 -1.3331 -0.6462 -0.5698 -0.2918 -0.2238 0.2335 0.3454 0.6526 0.6992 1.3902 1.4270 1.9155 1.9405 2.1971 2.2163 2.3659 2.3805 2.6482 2.6707 2.8600 2.8854 3.0229 3.0515 3.2816 3.2998 3.4746 3.5094 7.9079 8.2526 9.4610 9.6934 10.6765 10.8881 11.4606 11.4813 11.9327 11.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3550-0.4031 ( 4078 PWs) bands (ev): -16.0777 -16.0762 -15.2408 -15.2345 -14.4883 -14.4827 -13.9637 -13.9609 -13.7204 -13.7169 -13.4771 -13.4761 -5.7917 -5.7793 -4.5056 -4.5047 -2.9837 -2.9440 -2.8329 -2.8182 -2.4806 -2.4625 -1.2926 -1.2394 -0.6033 -0.5580 -0.1865 -0.1700 0.3211 0.4356 0.5698 0.6114 1.1525 1.2404 1.8587 1.9161 2.1171 2.1384 2.3273 2.3389 2.7556 2.7804 2.8965 2.9190 3.0531 3.0760 3.3634 3.3677 3.4703 3.5012 7.8979 8.2340 9.5189 9.7085 10.7210 10.8367 11.5547 11.5986 11.8775 11.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3550-0.2297 ( 4093 PWs) bands (ev): -16.1009 -16.0988 -15.2010 -15.1926 -14.4851 -14.4843 -13.9387 -13.9377 -13.7260 -13.7196 -13.5232 -13.5163 -5.6737 -5.6614 -4.7168 -4.7054 -3.0299 -3.0065 -2.7645 -2.7361 -2.5479 -2.5165 -1.1326 -1.0732 -0.6361 -0.5915 -0.0149 0.0377 0.4066 0.4454 0.6032 0.6705 1.0797 1.1688 1.5592 1.6341 2.1878 2.2016 2.3664 2.3830 2.7495 2.7727 2.9121 2.9270 3.0024 3.0173 3.3627 3.3736 3.4715 3.4999 7.8393 8.3044 9.4473 9.7837 10.6316 10.8278 11.5721 11.5988 11.9731 12.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5326 0.0845 ( 4112 PWs) bands (ev): -16.0265 -16.0265 -15.1065 -15.1065 -14.5487 -14.5487 -13.9943 -13.9943 -13.7831 -13.7831 -13.5495 -13.5495 -5.7377 -5.7377 -4.7553 -4.7553 -3.1366 -3.1366 -2.6509 -2.6509 -2.2516 -2.2516 -0.9530 -0.9530 -0.7042 -0.7042 -0.0628 -0.0628 0.1945 0.1945 0.6171 0.6171 1.2775 1.2775 1.5200 1.5200 2.1937 2.1937 2.4455 2.4455 2.5058 2.5058 2.9422 2.9422 3.1088 3.1088 3.3726 3.3726 3.7146 3.7146 8.0893 8.0893 9.5355 9.5355 10.7739 10.7739 11.6774 11.6774 11.9687 11.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5326 0.2579 ( 4096 PWs) bands (ev): -16.0061 -16.0041 -15.0981 -15.0963 -14.6575 -14.6510 -13.9776 -13.9751 -13.7560 -13.7528 -13.5163 -13.5126 -5.8682 -5.8636 -4.5476 -4.5404 -3.0347 -3.0300 -2.6940 -2.6773 -2.3596 -2.3513 -1.1609 -1.1135 -0.7090 -0.6432 -0.1040 -0.0154 0.2265 0.3126 0.5458 0.5509 1.0855 1.1567 1.6870 1.7417 2.2084 2.2221 2.3523 2.3613 2.6991 2.7318 2.8676 2.8827 3.1264 3.1380 3.3689 3.3723 3.6461 3.6693 8.0892 8.1573 9.5675 9.5864 10.8307 10.8956 11.5920 11.6571 11.8576 11.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5326-0.2622 ( 4094 PWs) bands (ev): -15.9822 -15.9822 -15.0851 -15.0851 -14.7492 -14.7492 -13.9713 -13.9713 -13.7318 -13.7318 -13.4751 -13.4751 -5.9657 -5.9657 -4.3490 -4.3490 -2.8486 -2.8486 -2.7773 -2.7773 -2.4912 -2.4912 -1.2956 -1.2956 -0.6586 -0.6586 0.0082 0.0082 0.2092 0.2092 0.4589 0.4589 1.1390 1.1390 1.9063 1.9063 2.1659 2.1659 2.3085 2.3085 2.6510 2.6510 3.0510 3.0510 3.1687 3.1687 3.3530 3.3530 3.5663 3.5663 8.1570 8.1570 9.6215 9.6215 10.9733 10.9733 11.5547 11.5547 11.8033 11.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0611-0.0282 ( 4091 PWs) bands (ev): -16.3434 -16.3423 -15.0508 -15.0447 -14.4125 -14.4075 -13.9184 -13.9162 -13.7711 -13.7678 -13.4104 -13.4034 -5.3576 -5.3525 -4.7337 -4.7271 -3.4116 -3.4003 -2.7924 -2.7756 -2.5337 -2.5156 -1.3634 -1.2786 -0.4921 -0.4453 -0.0837 -0.0039 0.2951 0.3244 1.0455 1.0946 1.4664 1.5504 1.6595 1.7123 2.2801 2.3028 2.3700 2.4043 2.5408 2.5677 2.7585 2.7755 2.9404 2.9484 3.1137 3.1169 3.3162 3.3195 7.9191 8.3315 9.5679 9.8832 10.3995 10.5797 11.1270 11.1790 12.0808 12.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0611 0.1452 ( 4081 PWs) bands (ev): -16.3082 -16.3051 -15.1998 -15.1928 -14.2539 -14.2464 -13.9566 -13.9549 -13.7697 -13.7674 -13.4130 -13.4106 -5.4091 -5.3977 -4.6970 -4.6954 -3.3366 -3.3147 -2.8815 -2.8482 -2.4719 -2.4530 -1.3413 -1.2815 -0.4336 -0.3903 -0.1685 -0.0734 0.2603 0.3838 0.7324 0.8595 1.4468 1.4923 1.7341 1.7481 2.1661 2.1729 2.4403 2.4555 2.6255 2.6328 2.8843 2.8933 2.9817 3.0159 3.1052 3.1233 3.4022 3.4047 7.8289 8.1384 9.6054 9.7703 10.4435 10.5748 11.2273 11.2435 12.0529 12.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0611-0.3749 ( 4082 PWs) bands (ev): -16.2375 -16.2361 -15.3857 -15.3816 -14.1553 -14.1501 -13.9325 -13.9303 -13.6787 -13.6721 -13.5007 -13.4970 -5.3919 -5.3778 -4.8164 -4.8146 -3.1226 -3.0995 -2.9429 -2.9120 -2.5356 -2.5134 -1.1963 -1.1548 -0.5347 -0.4774 -0.1724 -0.0714 0.4444 0.4968 0.6525 0.6664 1.1882 1.2570 1.5998 1.6697 2.2350 2.2400 2.4182 2.4298 2.6275 2.6353 2.9043 2.9162 3.0513 3.0720 3.2996 3.3223 3.4522 3.4584 7.6311 7.9172 9.5324 9.7223 10.5189 10.5824 11.4554 11.4828 12.0173 12.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0611-0.2016 ( 4096 PWs) bands (ev): -16.2837 -16.2813 -15.2682 -15.2585 -14.2704 -14.2656 -13.9045 -13.9035 -13.6824 -13.6755 -13.4918 -13.4827 -5.3294 -5.3219 -4.8673 -4.8596 -3.2108 -3.1979 -2.8744 -2.8487 -2.5824 -2.5426 -1.2097 -1.1253 -0.5769 -0.5279 -0.0951 0.0171 0.4246 0.4833 0.7565 0.7905 1.2355 1.3051 1.7518 1.8206 2.1745 2.1898 2.3793 2.3816 2.6682 2.6707 2.8628 2.8999 2.9592 2.9667 3.1974 3.2230 3.3834 3.3857 7.7299 8.0925 9.5127 9.8343 10.4550 10.6778 11.2916 11.2953 12.0709 12.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1164-0.0564 ( 4100 PWs) bands (ev): -16.2873 -16.2852 -15.0389 -15.0319 -14.4063 -14.3976 -13.9988 -13.9980 -13.7520 -13.7423 -13.4666 -13.4530 -5.4197 -5.4047 -4.8061 -4.7974 -3.3200 -3.3137 -2.6707 -2.6506 -2.3280 -2.3166 -1.3542 -1.2030 -0.7107 -0.5872 -0.1109 -0.0381 0.2647 0.2698 0.8664 0.9699 1.2330 1.3072 1.6832 1.7626 2.2913 2.3163 2.4467 2.4583 2.5883 2.6187 2.8544 2.9141 2.9948 3.0117 3.0891 3.0968 3.2891 3.2967 7.9436 8.2646 9.5978 9.9763 10.2282 10.5117 11.2499 11.3007 12.1868 12.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1164 0.1170 ( 4091 PWs) bands (ev): -16.2668 -16.2629 -15.1392 -15.1340 -14.2566 -14.2460 -13.9905 -13.9898 -13.8625 -13.8541 -13.4326 -13.4233 -5.4208 -5.4059 -4.7547 -4.7531 -3.3162 -3.2912 -2.6990 -2.6513 -2.3730 -2.3584 -1.4794 -1.3964 -0.5089 -0.4184 -0.0561 -0.0056 0.2835 0.3502 0.5283 0.6785 1.4001 1.5196 1.6973 1.8766 2.1459 2.1565 2.4579 2.4606 2.6080 2.6114 2.8845 2.8977 2.9305 2.9360 3.1431 3.1817 3.3936 3.4036 7.8917 8.2283 9.6804 9.8819 10.2971 10.3457 11.3125 11.3411 12.1281 12.1786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1164-0.4031 ( 4088 PWs) bands (ev): -16.1886 -16.1862 -15.3492 -15.3418 -14.1417 -14.1402 -13.9871 -13.9849 -13.7884 -13.7847 -13.4706 -13.4678 -5.4607 -5.4420 -4.7940 -4.7882 -3.0991 -3.0695 -2.7221 -2.7110 -2.5631 -2.5235 -1.3713 -1.3321 -0.5940 -0.4724 -0.0924 0.0138 0.3269 0.3998 0.7255 0.7964 1.3915 1.4455 1.7629 1.8081 2.0001 2.0002 2.3261 2.3586 2.4315 2.4365 2.8755 2.8790 3.0048 3.0295 3.3940 3.4443 3.4561 3.4658 7.6820 7.9993 9.4932 9.8367 10.3903 10.5283 11.5422 11.5962 12.0991 12.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1164-0.2297 ( 4089 PWs) bands (ev): -16.2165 -16.2147 -15.2738 -15.2620 -14.2583 -14.2553 -14.0034 -14.0010 -13.6267 -13.6201 -13.5545 -13.5446 -5.4607 -5.4420 -4.8369 -4.8336 -3.1001 -3.0890 -2.7944 -2.7600 -2.4467 -2.3990 -1.2042 -1.1133 -0.8290 -0.7232 -0.0146 0.0310 0.3076 0.3507 0.8366 0.8484 1.4471 1.4731 1.5939 1.6672 2.0195 2.0346 2.3896 2.4244 2.5742 2.6068 2.8513 2.8700 2.9674 3.0075 3.2074 3.2569 3.4641 3.4762 7.7605 8.0365 9.4260 9.9048 10.2977 10.7458 11.4311 11.4358 12.2136 12.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-0.0845 ( 4103 PWs) bands (ev): -16.1023 -16.0997 -15.0447 -15.0368 -14.4897 -14.4820 -14.0765 -14.0748 -13.7599 -13.7487 -13.5519 -13.5371 -5.7445 -5.7297 -4.6626 -4.6529 -3.1776 -3.1526 -2.5241 -2.5047 -2.1401 -2.1197 -1.2585 -1.0994 -0.8850 -0.7503 -0.2683 -0.2088 0.3401 0.3779 0.4885 0.5973 1.2194 1.2479 1.6862 1.7422 2.2919 2.3126 2.3649 2.4238 2.5925 2.6364 2.9138 2.9238 3.0395 3.0505 3.1879 3.2435 3.5065 3.5583 7.8739 8.2696 9.4679 9.8295 10.4546 10.7336 11.5702 11.5892 12.1935 12.3003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939 0.0888 ( 4105 PWs) bands (ev): -16.0983 -16.0941 -15.0622 -15.0595 -14.4598 -14.4555 -14.0372 -14.0323 -13.8545 -13.8473 -13.5126 -13.4999 -5.7158 -5.7044 -4.6047 -4.6017 -3.1915 -3.1719 -2.4858 -2.4540 -2.2268 -2.2176 -1.4908 -1.3813 -0.6216 -0.4981 -0.3607 -0.3219 0.3407 0.3929 0.4662 0.4952 1.3182 1.3469 1.8091 1.8467 2.1520 2.2582 2.5083 2.5334 2.6847 2.7037 2.7854 2.8031 2.9681 2.9958 3.2003 3.2198 3.5326 3.5952 7.9010 8.2815 9.5404 9.7268 10.5290 10.6376 11.5249 11.5613 12.1057 12.1937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-0.4313 ( 4096 PWs) bands (ev): -16.0312 -16.0282 -15.2238 -15.2159 -14.4493 -14.4464 -14.0057 -14.0041 -13.8023 -13.8011 -13.4929 -13.4867 -5.7612 -5.7460 -4.5736 -4.5638 -3.0512 -3.0180 -2.6568 -2.6331 -2.3687 -2.3403 -1.4228 -1.3623 -0.5715 -0.4931 -0.1581 -0.1332 0.2941 0.3688 0.5996 0.6598 1.3819 1.4475 1.6755 1.7059 2.0718 2.0862 2.1624 2.2035 2.5846 2.6333 2.8809 2.8882 3.0436 3.0607 3.3953 3.3961 3.5373 3.6140 7.8669 8.2146 9.5179 9.7483 10.5428 10.6699 11.7174 11.7808 12.0251 12.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-0.2579 ( 4089 PWs) bands (ev): -16.0364 -16.0352 -15.2092 -15.1977 -14.4688 -14.4668 -14.0464 -14.0440 -13.7054 -13.7009 -13.5374 -13.5305 -5.7900 -5.7716 -4.6278 -4.6223 -2.9913 -2.9628 -2.7508 -2.7242 -2.2618 -2.2311 -1.2090 -1.1499 -0.8012 -0.7051 -0.0339 -0.0072 0.3349 0.3786 0.6705 0.7044 1.2530 1.3058 1.4772 1.5246 2.0078 2.0266 2.3404 2.3804 2.6229 2.6470 2.8923 2.9107 2.9962 3.0261 3.3393 3.3831 3.5864 3.6286 7.8433 8.1988 9.4589 9.8257 10.4722 10.7904 11.7164 11.7345 12.1499 12.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5937 0.0564 ( 4101 PWs) bands (ev): -15.9419 -15.9400 -15.1033 -15.1026 -14.5852 -14.5793 -14.0387 -14.0353 -13.8135 -13.8059 -13.5711 -13.5646 -5.9122 -5.9039 -4.5718 -4.5659 -3.1309 -3.1049 -2.5237 -2.4923 -2.1352 -2.1205 -1.1758 -1.0541 -0.8130 -0.7745 -0.2590 -0.1554 0.2573 0.3239 0.5979 0.6290 1.1482 1.1723 1.5196 1.6035 2.2071 2.2481 2.4069 2.4463 2.5531 2.5752 2.8891 2.9053 3.0975 3.1025 3.3523 3.3716 3.7228 3.7505 7.9954 8.2171 9.5637 9.6632 10.5990 10.7537 11.7375 11.8085 11.9824 12.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5937 0.2297 ( 4093 PWs) bands (ev): -15.9390 -15.9350 -15.0817 -15.0798 -14.6370 -14.6323 -14.0201 -14.0197 -13.8018 -13.7999 -13.5738 -13.5683 -5.8804 -5.8766 -4.5433 -4.5353 -3.1097 -3.0844 -2.5068 -2.4818 -2.2353 -2.2281 -1.2347 -1.1813 -0.7708 -0.7300 -0.1977 -0.1104 0.1889 0.2687 0.5216 0.5851 1.0291 1.0697 1.7656 1.8452 2.1383 2.2134 2.4514 2.4567 2.7447 2.7857 2.9159 2.9268 2.9908 3.0082 3.2761 3.2911 3.6936 3.7459 7.9682 8.2878 9.5903 9.6249 10.6948 10.8179 11.6063 11.6308 11.9709 12.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5937-0.2904 ( 4099 PWs) bands (ev): -15.9051 -15.9022 -15.0827 -15.0818 -14.7419 -14.7374 -14.0306 -14.0282 -13.7609 -13.7586 -13.5239 -13.5182 -5.9343 -5.9302 -4.4447 -4.4333 -3.0430 -3.0107 -2.6643 -2.6478 -2.2037 -2.1852 -1.3329 -1.2835 -0.6918 -0.6470 -0.1060 -0.0470 0.1537 0.2203 0.4547 0.4717 1.1999 1.2254 1.7404 1.7662 2.0861 2.1365 2.3169 2.3408 2.7072 2.7170 2.9604 2.9889 3.1451 3.1518 3.3293 3.3332 3.6160 3.6708 8.0146 8.3114 9.6219 9.6861 10.7981 10.8355 11.6201 11.6342 11.8879 11.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5937-0.1170 ( 4104 PWs) bands (ev): -15.9084 -15.9074 -15.1093 -15.1069 -14.6941 -14.6868 -14.0380 -14.0371 -13.7709 -13.7661 -13.5232 -13.5162 -5.9651 -5.9565 -4.4767 -4.4724 -3.0276 -2.9948 -2.7230 -2.6945 -2.0960 -2.0881 -1.2147 -1.1146 -0.8396 -0.7522 -0.1842 -0.0911 0.2781 0.3427 0.5455 0.5616 1.2701 1.3333 1.5140 1.5304 2.0047 2.0480 2.3255 2.3592 2.7109 2.7332 2.9025 2.9267 3.0729 3.0865 3.4389 3.4451 3.6736 3.6965 8.0402 8.2390 9.6309 9.6859 10.6934 10.7701 11.7685 11.8198 11.9026 11.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4162 0.0282 ( 4112 PWs) bands (ev): -16.0369 -16.0365 -15.1032 -15.0948 -14.4996 -14.4964 -13.9992 -13.9947 -13.8738 -13.8684 -13.5123 -13.5070 -5.7976 -5.7938 -4.6037 -4.6009 -3.1576 -3.1382 -2.5672 -2.5227 -2.3282 -2.3066 -1.3856 -1.2704 -0.9363 -0.8931 0.0207 0.0714 0.2003 0.2812 0.9093 0.9515 1.2769 1.3051 1.7395 1.8114 2.1836 2.2117 2.4531 2.4902 2.6205 2.6478 2.7257 2.7490 3.0891 3.0992 3.3818 3.3863 3.4541 3.4893 7.8648 8.3921 9.5442 9.7690 10.5535 10.7817 11.5680 11.6096 11.8890 11.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4162 0.2016 ( 4105 PWs) bands (ev): -16.0046 -16.0017 -15.1704 -15.1645 -14.5140 -14.5137 -14.0124 -14.0083 -13.7749 -13.7654 -13.5473 -13.5410 -5.7466 -5.7430 -4.6771 -4.6646 -3.0778 -3.0481 -2.7480 -2.7122 -2.2922 -2.2804 -1.2344 -1.1490 -0.7863 -0.7609 -0.0596 -0.0122 0.2566 0.3231 0.6824 0.7139 1.0815 1.1566 1.7934 1.9048 2.2265 2.2876 2.3181 2.3320 2.7747 2.7855 2.9152 2.9341 3.0609 3.0660 3.3014 3.3145 3.4813 3.4970 7.8828 8.4434 9.5938 9.8080 10.5668 10.8096 11.5356 11.5504 11.8489 11.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4162-0.3186 ( 4092 PWs) bands (ev): -15.9756 -15.9728 -15.2057 -15.2019 -14.5479 -14.5412 -14.0591 -14.0560 -13.6868 -13.6834 -13.5402 -13.5367 -5.7923 -5.7862 -4.6093 -4.5973 -3.0623 -3.0117 -2.7873 -2.7827 -2.1812 -2.1692 -1.3109 -1.2478 -0.6821 -0.6169 -0.3322 -0.2886 0.3166 0.3999 0.5192 0.5630 1.2086 1.3258 1.7935 1.8588 2.1773 2.2174 2.3923 2.4145 2.8013 2.8177 2.9797 2.9923 3.0901 3.1014 3.2644 3.2777 3.4571 3.4704 7.9335 8.4605 9.6491 9.8368 10.6471 10.8413 11.4997 11.5139 11.8116 11.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4162-0.1452 ( 4101 PWs) bands (ev): -16.0122 -16.0103 -15.1325 -15.1265 -14.5422 -14.5336 -14.0605 -14.0594 -13.7733 -13.7670 -13.5005 -13.4943 -5.8382 -5.8338 -4.5394 -4.5370 -3.1191 -3.1002 -2.6986 -2.6646 -2.1355 -2.1239 -1.4396 -1.3336 -0.8984 -0.8302 -0.2944 -0.2195 0.3441 0.4264 0.7143 0.7471 1.4647 1.5478 1.7721 1.7881 2.0784 2.1204 2.4052 2.4319 2.6911 2.7103 2.8984 2.9561 3.0732 3.0833 3.3012 3.3152 3.4646 3.4847 7.9153 8.4044 9.5998 9.7989 10.6123 10.8661 11.5463 11.5599 11.8369 11.8557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2386-0.0000 ( 4092 PWs) bands (ev): -16.2404 -16.2403 -15.0679 -15.0596 -14.4166 -14.4151 -13.9285 -13.9282 -13.8558 -13.8546 -13.4364 -13.4331 -5.5284 -5.5267 -4.6743 -4.6726 -3.3434 -3.3360 -2.6716 -2.6131 -2.4518 -2.4512 -1.5086 -1.4224 -0.7858 -0.7771 0.0223 0.0373 0.2814 0.3356 1.1991 1.2454 1.4600 1.4618 1.9681 2.0173 2.1638 2.1653 2.4210 2.4488 2.5137 2.5236 2.8298 2.8341 2.8750 2.8785 3.1672 3.1728 3.3654 3.3658 7.8099 8.3986 9.5452 9.7376 10.4529 10.8722 11.3271 11.3279 11.9342 12.0759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2386 0.1734 ( 4097 PWs) bands (ev): -16.1983 -16.1956 -15.2069 -15.1995 -14.3364 -14.3314 -13.9830 -13.9800 -13.7512 -13.7435 -13.4722 -13.4656 -5.5068 -5.5028 -4.7556 -4.7501 -3.2319 -3.2138 -2.8360 -2.7877 -2.3783 -2.3653 -1.3625 -1.2773 -0.6909 -0.6481 -0.1898 -0.1245 0.3412 0.4305 0.9069 0.9326 1.4021 1.4936 1.7386 1.8772 2.2410 2.2449 2.3126 2.3617 2.6548 2.6648 2.9487 2.9609 3.0365 3.0668 3.1366 3.1558 3.3688 3.3701 7.7696 8.3048 9.5805 9.7979 10.5209 10.7932 11.4041 11.4127 11.8950 11.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2386-0.3467 ( 4100 PWs) bands (ev): -16.1464 -16.1442 -15.3299 -15.3293 -14.2753 -14.2687 -14.0134 -14.0133 -13.6151 -13.6132 -13.5522 -13.5498 -5.4775 -5.4768 -4.8369 -4.8299 -3.0646 -3.0004 -2.9954 -2.9913 -2.3401 -2.3395 -1.2168 -1.1576 -0.6422 -0.6228 -0.1870 -0.1278 0.3599 0.4573 0.6461 0.6514 1.3186 1.4752 1.5800 1.5936 2.2928 2.2953 2.3880 2.3938 2.7807 2.7871 2.8884 2.8930 3.1607 3.1653 3.2372 3.2402 3.3797 3.3847 7.7375 8.2344 9.6187 9.7852 10.5743 10.6986 11.5129 11.5248 11.8892 11.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2386-0.1734 ( 4097 PWs) bands (ev): -16.1983 -16.1956 -15.2069 -15.1995 -14.3364 -14.3314 -13.9830 -13.9800 -13.7512 -13.7435 -13.4722 -13.4656 -5.5068 -5.5028 -4.7556 -4.7501 -3.2319 -3.2138 -2.8360 -2.7877 -2.3783 -2.3653 -1.3625 -1.2773 -0.6909 -0.6481 -0.1898 -0.1245 0.3412 0.4305 0.9069 0.9326 1.4021 1.4936 1.7386 1.8772 2.2410 2.2449 2.3126 2.3617 2.6548 2.6648 2.9487 2.9609 3.0365 3.0668 3.1366 3.1558 3.3688 3.3701 7.7696 8.3048 9.5805 9.7979 10.5209 10.7932 11.4041 11.4127 11.8950 11.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1222-0.0564 ( 4105 PWs) bands (ev): -16.1521 -16.1507 -15.0742 -15.0660 -14.4762 -14.4706 -14.0010 -13.9974 -13.7822 -13.7788 -13.5020 -13.4932 -5.6029 -5.5957 -4.7788 -4.7704 -3.1831 -3.1600 -2.7101 -2.7008 -2.3470 -2.3216 -1.2408 -1.1649 -0.6528 -0.6199 -0.1027 -0.0379 0.2383 0.3089 0.7221 0.7810 1.3903 1.4437 1.5949 1.6616 2.2828 2.3081 2.3852 2.4259 2.4881 2.5138 2.9341 2.9432 3.0702 3.0769 3.2719 3.3088 3.4364 3.4705 7.8569 8.3389 9.3719 9.7685 10.5787 10.8539 11.4957 11.5188 11.9743 12.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1222 0.1170 ( 4088 PWs) bands (ev): -16.1338 -16.1310 -15.1113 -15.1066 -14.4792 -14.4749 -14.0197 -14.0162 -13.7673 -13.7663 -13.4672 -13.4623 -5.7381 -5.7291 -4.5554 -4.5531 -3.1359 -3.1263 -2.7739 -2.7547 -2.2578 -2.2544 -1.4214 -1.3331 -0.6462 -0.5698 -0.2918 -0.2238 0.2335 0.3454 0.6526 0.6992 1.3902 1.4270 1.9155 1.9405 2.1971 2.2163 2.3659 2.3805 2.6482 2.6707 2.8600 2.8854 3.0229 3.0515 3.2816 3.2998 3.4746 3.5094 7.9079 8.2526 9.4610 9.6934 10.6765 10.8881 11.4606 11.4813 11.9327 11.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1222-0.4031 ( 4078 PWs) bands (ev): -16.0777 -16.0762 -15.2408 -15.2345 -14.4883 -14.4827 -13.9637 -13.9609 -13.7204 -13.7169 -13.4771 -13.4761 -5.7917 -5.7793 -4.5056 -4.5047 -2.9837 -2.9440 -2.8329 -2.8182 -2.4806 -2.4625 -1.2926 -1.2394 -0.6033 -0.5580 -0.1865 -0.1700 0.3211 0.4356 0.5698 0.6114 1.1525 1.2404 1.8587 1.9161 2.1171 2.1384 2.3273 2.3389 2.7556 2.7804 2.8965 2.9190 3.0531 3.0760 3.3634 3.3677 3.4703 3.5012 7.8979 8.2340 9.5189 9.7085 10.7210 10.8367 11.5547 11.5986 11.8775 11.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1222-0.2297 ( 4093 PWs) bands (ev): -16.1009 -16.0988 -15.2010 -15.1926 -14.4851 -14.4843 -13.9387 -13.9377 -13.7260 -13.7196 -13.5232 -13.5163 -5.6737 -5.6614 -4.7168 -4.7054 -3.0299 -3.0065 -2.7645 -2.7361 -2.5479 -2.5165 -1.1326 -1.0732 -0.6361 -0.5915 -0.0149 0.0377 0.4066 0.4454 0.6032 0.6705 1.0797 1.1688 1.5592 1.6341 2.1878 2.2016 2.3664 2.3830 2.7495 2.7727 2.9121 2.9270 3.0024 3.0173 3.3627 3.3736 3.4715 3.4999 7.8393 8.3044 9.4473 9.7837 10.6316 10.8278 11.5721 11.5988 11.9731 12.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0553-0.0845 ( 4103 PWs) bands (ev): -16.1023 -16.0997 -15.0447 -15.0368 -14.4897 -14.4820 -14.0765 -14.0748 -13.7599 -13.7487 -13.5519 -13.5371 -5.7445 -5.7297 -4.6626 -4.6529 -3.1776 -3.1526 -2.5241 -2.5047 -2.1401 -2.1197 -1.2585 -1.0994 -0.8850 -0.7503 -0.2683 -0.2088 0.3401 0.3779 0.4885 0.5973 1.2194 1.2479 1.6862 1.7422 2.2919 2.3126 2.3649 2.4238 2.5925 2.6364 2.9138 2.9238 3.0395 3.0505 3.1879 3.2435 3.5065 3.5583 7.8739 8.2696 9.4679 9.8295 10.4546 10.7336 11.5702 11.5892 12.1935 12.3003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0553 0.0888 ( 4105 PWs) bands (ev): -16.0983 -16.0941 -15.0622 -15.0595 -14.4598 -14.4555 -14.0372 -14.0323 -13.8545 -13.8473 -13.5126 -13.4999 -5.7158 -5.7044 -4.6047 -4.6017 -3.1915 -3.1719 -2.4858 -2.4540 -2.2268 -2.2176 -1.4908 -1.3813 -0.6216 -0.4981 -0.3607 -0.3219 0.3407 0.3929 0.4662 0.4952 1.3182 1.3469 1.8091 1.8467 2.1520 2.2582 2.5082 2.5334 2.6847 2.7037 2.7854 2.8031 2.9681 2.9958 3.2003 3.2198 3.5326 3.5952 7.9010 8.2815 9.5404 9.7268 10.5290 10.6376 11.5249 11.5613 12.1057 12.1937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0553-0.4313 ( 4096 PWs) bands (ev): -16.0312 -16.0282 -15.2238 -15.2159 -14.4493 -14.4464 -14.0057 -14.0041 -13.8023 -13.8011 -13.4929 -13.4867 -5.7612 -5.7460 -4.5736 -4.5638 -3.0512 -3.0180 -2.6568 -2.6331 -2.3687 -2.3403 -1.4228 -1.3623 -0.5715 -0.4931 -0.1581 -0.1332 0.2941 0.3688 0.5996 0.6598 1.3819 1.4475 1.6755 1.7059 2.0718 2.0862 2.1624 2.2035 2.5846 2.6333 2.8809 2.8882 3.0436 3.0607 3.3953 3.3961 3.5373 3.6140 7.8669 8.2146 9.5179 9.7483 10.5428 10.6699 11.7174 11.7808 12.0251 12.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0553-0.2579 ( 4089 PWs) bands (ev): -16.0364 -16.0352 -15.2092 -15.1977 -14.4688 -14.4668 -14.0464 -14.0440 -13.7054 -13.7009 -13.5374 -13.5305 -5.7900 -5.7716 -4.6278 -4.6223 -2.9913 -2.9628 -2.7508 -2.7242 -2.2618 -2.2311 -1.2090 -1.1499 -0.8012 -0.7051 -0.0339 -0.0072 0.3349 0.3786 0.6705 0.7044 1.2530 1.3058 1.4772 1.5246 2.0078 2.0266 2.3404 2.3804 2.6229 2.6470 2.8923 2.9107 2.9962 3.0261 3.3393 3.3831 3.5864 3.6286 7.8433 8.1988 9.4589 9.8257 10.4722 10.7904 11.7164 11.7345 12.1499 12.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2328-0.1127 ( 4116 PWs) bands (ev): -15.9095 -15.9065 -15.0268 -15.0186 -14.6298 -14.6282 -14.1398 -14.1337 -13.7827 -13.7690 -13.5994 -13.5869 -6.0660 -6.0526 -4.3189 -4.3123 -3.1220 -3.1077 -2.4459 -2.4264 -1.8136 -1.8097 -1.2949 -1.0667 -0.9372 -0.8239 -0.4326 -0.3805 0.1654 0.2606 0.3522 0.3637 1.2379 1.2452 1.5715 1.6278 2.0708 2.0750 2.3839 2.4397 2.7540 2.7852 2.9046 2.9127 3.0042 3.0368 3.2962 3.3598 3.6780 3.7475 7.8442 8.1706 9.5486 9.9475 10.3874 10.8369 11.7828 11.7915 12.3549 12.4337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2328 0.0607 ( 4125 PWs) bands (ev): -15.9238 -15.9188 -15.0017 -15.0004 -14.6131 -14.6087 -14.0680 -14.0650 -13.8992 -13.8881 -13.5926 -13.5769 -5.9160 -5.9057 -4.4496 -4.4389 -3.1553 -3.1503 -2.3372 -2.3289 -1.9829 -1.9468 -1.4757 -1.3606 -0.7378 -0.5548 -0.3733 -0.2810 0.0963 0.1925 0.3880 0.4138 1.1983 1.2009 1.5439 1.6003 2.2529 2.3141 2.5658 2.5863 2.6821 2.7130 2.8452 2.8568 3.0013 3.0266 3.1606 3.2007 3.6926 3.7851 7.8491 8.2203 9.6216 9.9700 10.3342 10.6382 11.7225 11.7619 12.2515 12.3443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2328-0.4595 ( 4112 PWs) bands (ev): -15.8600 -15.8558 -15.1477 -15.1416 -14.5828 -14.5814 -14.1033 -14.0995 -13.8322 -13.8283 -13.5598 -13.5484 -5.8517 -5.8390 -4.5556 -4.5392 -3.0829 -3.0642 -2.6336 -2.6154 -1.9463 -1.9115 -1.4401 -1.3720 -0.5934 -0.4444 -0.1294 -0.0860 0.0554 0.1782 0.6926 0.7477 1.1300 1.1651 1.3824 1.4330 2.0066 2.0284 2.3744 2.3899 2.5175 2.6460 2.9003 2.9330 3.0946 3.1039 3.3323 3.3345 3.6740 3.7840 7.8814 8.2315 9.6117 9.9376 10.3395 10.6305 11.9077 12.0329 12.1559 12.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2328-0.2861 ( 4099 PWs) bands (ev): -15.8407 -15.8402 -15.1770 -15.1647 -14.6006 -14.5955 -14.1498 -14.1471 -13.7463 -13.7413 -13.5591 -13.5528 -6.0189 -6.0021 -4.3974 -4.3954 -2.9435 -2.9269 -2.8261 -2.7984 -1.8426 -1.8230 -1.2337 -1.1566 -0.7713 -0.6299 -0.2155 -0.1896 0.2181 0.3332 0.5595 0.5721 1.1865 1.1984 1.5119 1.5832 1.7599 1.7896 2.2327 2.2828 2.5740 2.6855 2.9555 2.9933 3.1085 3.1118 3.3759 3.4321 3.6873 3.7593 7.8705 8.1862 9.5357 9.9085 10.4066 10.8189 11.9562 11.9746 12.2369 12.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6548 0.0282 ( 4103 PWs) bands (ev): -15.7085 -15.7063 -15.1188 -15.1160 -14.7432 -14.7398 -14.1021 -14.0968 -13.8469 -13.8388 -13.5931 -13.5880 -6.2180 -6.2114 -4.1389 -4.1348 -3.0650 -3.0548 -2.5823 -2.5706 -1.8219 -1.7777 -1.1918 -1.0304 -0.7439 -0.6721 -0.4619 -0.3587 -0.0109 0.0536 0.5699 0.5859 1.0339 1.0492 1.4698 1.5080 1.9140 1.9260 2.3625 2.3907 2.7693 2.7912 2.9289 2.9397 3.0965 3.1022 3.4589 3.4885 3.8001 3.8417 7.9344 8.1506 9.6620 9.8270 10.5466 10.7676 11.9171 11.9801 12.1642 12.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6548 0.2016 ( 4116 PWs) bands (ev): -15.7297 -15.7252 -15.0684 -15.0679 -14.7531 -14.7522 -14.0901 -14.0865 -13.8523 -13.8476 -13.6278 -13.6218 -6.0714 -6.0658 -4.3226 -4.3089 -3.1048 -3.1023 -2.5236 -2.5063 -1.7915 -1.7556 -1.2961 -1.1984 -0.7486 -0.6513 -0.3013 -0.2498 -0.0474 0.0238 0.5846 0.5960 0.8823 0.9053 1.4892 1.5198 2.1349 2.1726 2.4572 2.4763 2.7754 2.8151 2.9488 2.9773 3.0076 3.0229 3.3183 3.3422 3.8163 3.8710 7.9002 8.2004 9.6546 9.8308 10.5440 10.7549 11.7974 11.8151 12.1812 12.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6548-0.3186 ( 4125 PWs) bands (ev): -15.6989 -15.6945 -15.0813 -15.0778 -14.8046 -14.7987 -14.1235 -14.1211 -13.8048 -13.8004 -13.6130 -13.6042 -5.9602 -5.9553 -4.4885 -4.4680 -3.0910 -3.0798 -2.6485 -2.6337 -1.6728 -1.6500 -1.3402 -1.2725 -0.6273 -0.5213 -0.2698 -0.1682 0.0417 0.1005 0.4802 0.4942 1.0370 1.0808 1.3177 1.3346 2.0117 2.0203 2.5035 2.5195 2.7191 2.7474 3.0198 3.0358 3.1120 3.1203 3.2767 3.2858 3.7695 3.8429 7.9379 8.2340 9.6934 9.8345 10.5640 10.6891 11.8351 11.8907 12.1054 12.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6548-0.1452 ( 4104 PWs) bands (ev): -15.6745 -15.6728 -15.1357 -15.1338 -14.7902 -14.7865 -14.1280 -14.1245 -13.8058 -13.8003 -13.5765 -13.5698 -6.1315 -6.1231 -4.2706 -4.2648 -3.0020 -2.9882 -2.7999 -2.7885 -1.6593 -1.6381 -1.1937 -1.0917 -0.7069 -0.6220 -0.3550 -0.2614 0.0877 0.1348 0.5090 0.5284 1.1156 1.1263 1.3299 1.3903 1.8729 1.8860 2.2640 2.2946 2.7520 2.7880 2.9981 3.0204 3.1042 3.1241 3.4838 3.4930 3.7520 3.8138 7.9669 8.1858 9.6979 9.8250 10.5764 10.6993 11.9723 12.0187 12.1192 12.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4773-0.0000 ( 4100 PWs) bands (ev): -15.8075 -15.8072 -15.1477 -15.1402 -14.6201 -14.6189 -14.0529 -14.0504 -13.8993 -13.8977 -13.5564 -13.5512 -6.0897 -6.0890 -4.3049 -4.3047 -3.0714 -3.0693 -2.4946 -2.4936 -2.1657 -2.0950 -1.3331 -1.2058 -0.8848 -0.8640 -0.1371 0.0166 0.1021 0.1028 0.8644 0.8792 0.9541 0.9690 1.7398 1.7809 1.9142 1.9255 2.4829 2.4852 2.6852 2.6856 2.9562 2.9575 3.0601 3.0601 3.4546 3.4621 3.6385 3.6435 7.9344 8.3487 9.7530 9.8438 10.4972 10.5268 11.7737 11.7840 11.9598 12.0206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4773 0.1734 ( 4103 PWs) bands (ev): -15.7936 -15.7910 -15.1493 -15.1439 -14.6514 -14.6460 -14.1121 -14.1074 -13.8110 -13.8038 -13.5759 -13.5699 -5.9993 -5.9969 -4.4355 -4.4221 -3.0536 -3.0454 -2.6606 -2.6378 -1.9073 -1.8807 -1.3700 -1.2516 -0.8376 -0.8050 -0.2623 -0.1914 0.1835 0.2533 0.5980 0.6225 1.1198 1.1590 1.6152 1.6625 2.1276 2.1385 2.4269 2.4612 2.7543 2.7938 2.9242 2.9558 3.0476 3.0816 3.3733 3.3868 3.6275 3.6323 7.9494 8.4102 9.7613 9.8783 10.4686 10.6355 11.6591 11.6982 11.9348 11.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4773-0.3467 ( 4094 PWs) bands (ev): -15.7782 -15.7743 -15.1517 -15.1514 -14.6750 -14.6742 -14.1464 -14.1462 -13.7275 -13.7249 -13.6064 -13.6050 -5.8902 -5.8896 -4.5863 -4.5619 -3.0458 -3.0360 -2.6889 -2.6872 -1.7784 -1.7763 -1.4039 -1.3077 -0.6696 -0.6446 -0.4390 -0.4281 0.2726 0.3581 0.4161 0.4199 1.2701 1.3669 1.4807 1.4836 2.2484 2.2561 2.4119 2.4176 2.9089 2.9120 2.9353 2.9370 3.1253 3.1253 3.2112 3.2211 3.6048 3.6090 7.9650 8.4686 9.7856 9.9052 10.5142 10.6635 11.5904 11.6055 11.9289 11.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4773-0.1734 ( 4103 PWs) bands (ev): -15.7936 -15.7910 -15.1493 -15.1439 -14.6514 -14.6460 -14.1121 -14.1074 -13.8110 -13.8038 -13.5759 -13.5699 -5.9993 -5.9969 -4.4355 -4.4221 -3.0536 -3.0454 -2.6606 -2.6378 -1.9073 -1.8807 -1.3700 -1.2516 -0.8376 -0.8050 -0.2623 -0.1914 0.1835 0.2533 0.5980 0.6225 1.1198 1.1590 1.6152 1.6625 2.1276 2.1385 2.4269 2.4612 2.7543 2.7938 2.9242 2.9558 3.0476 3.0816 3.3733 3.3868 3.6275 3.6323 7.9494 8.4102 9.7613 9.8783 10.4686 10.6355 11.6591 11.6982 11.9348 11.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2998-0.0282 ( 4112 PWs) bands (ev): -16.0369 -16.0365 -15.1032 -15.0948 -14.4996 -14.4964 -13.9992 -13.9947 -13.8738 -13.8684 -13.5123 -13.5070 -5.7976 -5.7938 -4.6037 -4.6009 -3.1576 -3.1382 -2.5672 -2.5227 -2.3282 -2.3066 -1.3856 -1.2704 -0.9363 -0.8931 0.0207 0.0714 0.2003 0.2812 0.9093 0.9515 1.2769 1.3051 1.7395 1.8114 2.1836 2.2117 2.4531 2.4902 2.6205 2.6478 2.7257 2.7490 3.0891 3.0992 3.3818 3.3863 3.4541 3.4893 7.8648 8.3921 9.5442 9.7690 10.5535 10.7817 11.5680 11.6096 11.8890 11.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2998 0.1452 ( 4101 PWs) bands (ev): -16.0122 -16.0103 -15.1325 -15.1265 -14.5422 -14.5336 -14.0605 -14.0594 -13.7733 -13.7670 -13.5005 -13.4943 -5.8382 -5.8338 -4.5394 -4.5370 -3.1191 -3.1002 -2.6986 -2.6646 -2.1355 -2.1239 -1.4396 -1.3336 -0.8984 -0.8302 -0.2944 -0.2195 0.3441 0.4264 0.7143 0.7471 1.4647 1.5478 1.7721 1.7881 2.0784 2.1204 2.4052 2.4319 2.6911 2.7103 2.8984 2.9561 3.0732 3.0833 3.3012 3.3152 3.4646 3.4847 7.9153 8.4044 9.5998 9.7989 10.6123 10.8661 11.5463 11.5599 11.8369 11.8557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2998-0.3749 ( 4092 PWs) bands (ev): -15.9756 -15.9728 -15.2057 -15.2019 -14.5479 -14.5412 -14.0591 -14.0560 -13.6868 -13.6834 -13.5402 -13.5367 -5.7923 -5.7862 -4.6093 -4.5973 -3.0623 -3.0117 -2.7873 -2.7827 -2.1812 -2.1692 -1.3109 -1.2478 -0.6821 -0.6169 -0.3322 -0.2886 0.3166 0.3999 0.5192 0.5630 1.2086 1.3258 1.7935 1.8588 2.1773 2.2174 2.3923 2.4145 2.8013 2.8177 2.9797 2.9923 3.0901 3.1014 3.2644 3.2777 3.4571 3.4704 7.9335 8.4605 9.6491 9.8368 10.6471 10.8413 11.4997 11.5139 11.8116 11.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2998-0.2016 ( 4105 PWs) bands (ev): -16.0046 -16.0017 -15.1704 -15.1645 -14.5140 -14.5137 -14.0124 -14.0083 -13.7749 -13.7654 -13.5473 -13.5410 -5.7466 -5.7430 -4.6771 -4.6646 -3.0778 -3.0481 -2.7480 -2.7122 -2.2922 -2.2804 -1.2344 -1.1490 -0.7863 -0.7609 -0.0596 -0.0122 0.2566 0.3231 0.6824 0.7139 1.0815 1.1566 1.7934 1.9048 2.2265 2.2876 2.3181 2.3320 2.7747 2.7855 2.9152 2.9341 3.0609 3.0660 3.3014 3.3145 3.4813 3.4970 7.8828 8.4434 9.5938 9.8080 10.5668 10.8096 11.5356 11.5504 11.8489 11.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1834 0.0845 ( 4112 PWs) bands (ev): -16.0265 -16.0265 -15.1065 -15.1065 -14.5487 -14.5487 -13.9943 -13.9943 -13.7831 -13.7831 -13.5495 -13.5495 -5.7377 -5.7377 -4.7553 -4.7553 -3.1366 -3.1366 -2.6509 -2.6509 -2.2516 -2.2516 -0.9530 -0.9530 -0.7042 -0.7042 -0.0628 -0.0628 0.1945 0.1945 0.6171 0.6171 1.2775 1.2775 1.5200 1.5200 2.1937 2.1937 2.4455 2.4455 2.5058 2.5058 2.9422 2.9422 3.1088 3.1088 3.3726 3.3726 3.7146 3.7146 8.0893 8.0893 9.5355 9.5355 10.7739 10.7739 11.6774 11.6774 11.9687 11.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1834 0.2579 ( 4096 PWs) bands (ev): -16.0061 -16.0041 -15.0981 -15.0963 -14.6575 -14.6510 -13.9776 -13.9751 -13.7560 -13.7528 -13.5163 -13.5126 -5.8682 -5.8636 -4.5476 -4.5404 -3.0347 -3.0300 -2.6940 -2.6773 -2.3596 -2.3513 -1.1609 -1.1135 -0.7090 -0.6432 -0.1040 -0.0154 0.2265 0.3126 0.5458 0.5509 1.0855 1.1567 1.6870 1.7417 2.2084 2.2221 2.3523 2.3613 2.6991 2.7318 2.8676 2.8827 3.1264 3.1380 3.3689 3.3723 3.6461 3.6693 8.0892 8.1573 9.5675 9.5864 10.8307 10.8956 11.5920 11.6571 11.8576 11.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1834-0.2622 ( 4094 PWs) bands (ev): -15.9822 -15.9822 -15.0851 -15.0851 -14.7492 -14.7492 -13.9713 -13.9713 -13.7318 -13.7318 -13.4751 -13.4751 -5.9657 -5.9657 -4.3490 -4.3490 -2.8486 -2.8486 -2.7773 -2.7773 -2.4912 -2.4912 -1.2956 -1.2956 -0.6586 -0.6586 0.0082 0.0082 0.2092 0.2092 0.4589 0.4589 1.1390 1.1390 1.9063 1.9063 2.1659 2.1659 2.3085 2.3085 2.6510 2.6510 3.0510 3.0510 3.1687 3.1687 3.3530 3.3530 3.5663 3.5663 8.1570 8.1570 9.6215 9.6215 10.9733 10.9733 11.5547 11.5547 11.8033 11.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3609 0.0564 ( 4101 PWs) bands (ev): -15.9419 -15.9400 -15.1033 -15.1026 -14.5852 -14.5793 -14.0387 -14.0353 -13.8135 -13.8059 -13.5711 -13.5646 -5.9122 -5.9039 -4.5718 -4.5659 -3.1309 -3.1049 -2.5237 -2.4923 -2.1352 -2.1205 -1.1758 -1.0541 -0.8130 -0.7745 -0.2590 -0.1554 0.2573 0.3239 0.5979 0.6290 1.1482 1.1723 1.5196 1.6035 2.2071 2.2481 2.4069 2.4463 2.5531 2.5752 2.8891 2.9053 3.0975 3.1025 3.3523 3.3716 3.7228 3.7505 7.9954 8.2171 9.5637 9.6632 10.5990 10.7537 11.7375 11.8085 11.9824 12.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3609 0.2297 ( 4093 PWs) bands (ev): -15.9390 -15.9350 -15.0817 -15.0798 -14.6370 -14.6323 -14.0201 -14.0197 -13.8018 -13.7999 -13.5738 -13.5683 -5.8804 -5.8766 -4.5433 -4.5353 -3.1097 -3.0844 -2.5068 -2.4818 -2.2353 -2.2281 -1.2347 -1.1813 -0.7708 -0.7300 -0.1977 -0.1104 0.1889 0.2687 0.5216 0.5851 1.0291 1.0697 1.7656 1.8452 2.1383 2.2134 2.4514 2.4567 2.7447 2.7857 2.9159 2.9268 2.9908 3.0082 3.2761 3.2911 3.6936 3.7459 7.9682 8.2878 9.5903 9.6249 10.6948 10.8179 11.6063 11.6308 11.9709 12.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3609-0.2904 ( 4099 PWs) bands (ev): -15.9051 -15.9022 -15.0827 -15.0818 -14.7419 -14.7374 -14.0306 -14.0282 -13.7609 -13.7586 -13.5239 -13.5182 -5.9343 -5.9302 -4.4447 -4.4333 -3.0430 -3.0107 -2.6643 -2.6478 -2.2037 -2.1852 -1.3329 -1.2835 -0.6918 -0.6470 -0.1060 -0.0470 0.1537 0.2203 0.4547 0.4717 1.1999 1.2254 1.7404 1.7662 2.0861 2.1365 2.3169 2.3408 2.7072 2.7170 2.9604 2.9889 3.1451 3.1518 3.3293 3.3332 3.6160 3.6708 8.0146 8.3114 9.6219 9.6861 10.7981 10.8355 11.6201 11.6342 11.8879 11.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3609-0.1170 ( 4104 PWs) bands (ev): -15.9084 -15.9074 -15.1093 -15.1069 -14.6941 -14.6868 -14.0380 -14.0371 -13.7709 -13.7661 -13.5232 -13.5162 -5.9651 -5.9565 -4.4767 -4.4724 -3.0276 -2.9948 -2.7230 -2.6945 -2.0960 -2.0881 -1.2147 -1.1146 -0.8396 -0.7522 -0.1842 -0.0911 0.2781 0.3427 0.5455 0.5616 1.2701 1.3333 1.5140 1.5304 2.0047 2.0480 2.3255 2.3592 2.7109 2.7332 2.9025 2.9267 3.0729 3.0865 3.4389 3.4451 3.6736 3.6965 8.0402 8.2390 9.6309 9.6859 10.6934 10.7701 11.7685 11.8198 11.9026 11.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5384 0.0282 ( 4103 PWs) bands (ev): -15.7085 -15.7063 -15.1188 -15.1160 -14.7432 -14.7398 -14.1021 -14.0968 -13.8469 -13.8388 -13.5931 -13.5880 -6.2180 -6.2114 -4.1389 -4.1348 -3.0650 -3.0548 -2.5823 -2.5706 -1.8219 -1.7777 -1.1918 -1.0304 -0.7439 -0.6721 -0.4619 -0.3587 -0.0109 0.0536 0.5699 0.5859 1.0339 1.0492 1.4698 1.5080 1.9140 1.9260 2.3625 2.3907 2.7693 2.7912 2.9289 2.9397 3.0965 3.1022 3.4589 3.4885 3.8001 3.8417 7.9344 8.1506 9.6620 9.8270 10.5466 10.7676 11.9171 11.9801 12.1642 12.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5384 0.2016 ( 4116 PWs) bands (ev): -15.7297 -15.7252 -15.0684 -15.0679 -14.7531 -14.7522 -14.0901 -14.0865 -13.8523 -13.8476 -13.6278 -13.6218 -6.0714 -6.0658 -4.3226 -4.3089 -3.1048 -3.1023 -2.5236 -2.5063 -1.7915 -1.7556 -1.2961 -1.1984 -0.7486 -0.6513 -0.3013 -0.2498 -0.0474 0.0238 0.5846 0.5960 0.8823 0.9053 1.4892 1.5198 2.1349 2.1726 2.4572 2.4763 2.7754 2.8151 2.9488 2.9773 3.0076 3.0229 3.3183 3.3422 3.8163 3.8710 7.9002 8.2004 9.6546 9.8308 10.5440 10.7549 11.7974 11.8151 12.1812 12.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5384-0.3186 ( 4125 PWs) bands (ev): -15.6989 -15.6945 -15.0813 -15.0778 -14.8046 -14.7987 -14.1235 -14.1211 -13.8048 -13.8004 -13.6130 -13.6042 -5.9602 -5.9553 -4.4885 -4.4680 -3.0910 -3.0798 -2.6485 -2.6337 -1.6728 -1.6500 -1.3402 -1.2725 -0.6273 -0.5213 -0.2698 -0.1682 0.0417 0.1005 0.4802 0.4942 1.0370 1.0808 1.3177 1.3346 2.0117 2.0203 2.5035 2.5195 2.7191 2.7474 3.0198 3.0358 3.1120 3.1203 3.2767 3.2858 3.7695 3.8429 7.9379 8.2340 9.6934 9.8345 10.5640 10.6891 11.8351 11.8907 12.1054 12.1698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5384-0.1452 ( 4104 PWs) bands (ev): -15.6745 -15.6728 -15.1357 -15.1338 -14.7902 -14.7865 -14.1280 -14.1245 -13.8058 -13.8003 -13.5765 -13.5698 -6.1315 -6.1231 -4.2706 -4.2648 -3.0020 -2.9882 -2.7999 -2.7885 -1.6593 -1.6381 -1.1937 -1.0917 -0.7069 -0.6220 -0.3550 -0.2614 0.0877 0.1348 0.5090 0.5284 1.1156 1.1263 1.3299 1.3903 1.8729 1.8860 2.2640 2.2946 2.7520 2.7880 2.9981 3.0204 3.1042 3.1241 3.4838 3.4930 3.7520 3.8138 7.9669 8.1858 9.6979 9.8250 10.5764 10.6993 11.9723 12.0187 12.1192 12.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3492 0.1691 ( 4110 PWs) bands (ev): -15.4882 -15.4882 -15.2042 -15.2042 -14.8715 -14.8715 -14.1057 -14.1057 -13.8590 -13.8590 -13.5970 -13.5970 -6.3553 -6.3553 -3.8546 -3.8546 -2.9776 -2.9776 -2.8433 -2.8433 -1.5568 -1.5568 -0.9425 -0.9425 -0.6182 -0.6182 -0.5272 -0.5272 -0.2247 -0.2247 0.6599 0.6599 0.9237 0.9237 1.3421 1.3421 1.7619 1.7619 2.2690 2.2690 2.8214 2.8214 2.9823 2.9823 3.1390 3.1390 3.5891 3.5891 3.8966 3.8966 7.9761 7.9761 9.7470 9.7470 10.7698 10.7698 12.0594 12.0594 12.3575 12.3575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3492 0.3425 ( 4122 PWs) bands (ev): -15.5137 -15.5128 -15.1507 -15.1468 -14.8927 -14.8870 -14.1187 -14.1135 -13.8452 -13.8406 -13.6261 -13.6246 -6.2051 -6.2000 -4.1284 -4.1207 -3.0992 -3.0841 -2.7369 -2.7187 -1.4362 -1.4257 -1.0785 -1.0741 -0.6139 -0.5079 -0.4610 -0.3136 -0.1693 -0.1247 0.6329 0.6481 0.7456 0.7512 1.2784 1.2869 1.8454 1.9015 2.2798 2.2928 2.8783 2.8975 3.0339 3.0743 3.0951 3.1030 3.4610 3.4711 3.9046 3.9213 7.9516 8.0099 9.7280 9.7915 10.7043 10.7155 12.0187 12.0300 12.2953 12.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3492-0.1777 ( 4122 PWs) bands (ev): -15.5320 -15.5320 -15.0991 -15.0991 -14.9061 -14.9061 -14.1288 -14.1288 -13.8271 -13.8271 -13.6536 -13.6536 -6.0093 -6.0093 -4.4338 -4.4338 -3.1263 -3.1263 -2.6524 -2.6524 -1.3499 -1.3499 -1.2222 -1.2222 -0.4537 -0.4537 -0.3073 -0.3073 0.0289 0.0289 0.4199 0.4199 0.8921 0.8921 1.0371 1.0371 1.8053 1.8053 2.7655 2.7655 2.8001 2.8001 3.0267 3.0267 3.0581 3.0581 3.3058 3.3058 3.9322 3.9322 7.9882 7.9882 9.7753 9.7753 10.6571 10.6571 12.0129 12.0129 12.2701 12.2701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.2335 ev ! total energy = -225.22298772 Ry Harris-Foulkes estimate = -225.22298772 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.56238076 Ry hartree contribution = 84.53316906 Ry xc contribution = -56.95828967 Ry ewald contribution = -140.23548636 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file BixBO2x3.save init_run : 14.71s CPU 32.69s WALL ( 1 calls) electrons : 608.94s CPU 618.22s WALL ( 1 calls) Called by init_run: wfcinit : 7.74s CPU 10.66s WALL ( 1 calls) potinit : 0.87s CPU 2.78s WALL ( 1 calls) Called by electrons: c_bands : 542.62s CPU 548.37s WALL ( 26 calls) sum_band : 63.41s CPU 64.59s WALL ( 26 calls) v_of_rho : 0.46s CPU 1.36s WALL ( 27 calls) v_h : 0.02s CPU 0.03s WALL ( 27 calls) v_xc : 0.44s CPU 0.92s WALL ( 27 calls) newd : 1.85s CPU 2.29s WALL ( 27 calls) mix_rho : 0.45s CPU 1.55s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.80s CPU 1.28s WALL ( 4028 calls) cegterg : 531.00s CPU 536.14s WALL ( 1976 calls) Called by sum_band: sum_band:bec : 3.20s CPU 3.98s WALL ( 1976 calls) addusdens : 0.84s CPU 0.87s WALL ( 26 calls) Called by *egterg: h_psi : 279.53s CPU 285.21s WALL ( 7013 calls) s_psi : 19.98s CPU 20.23s WALL ( 7013 calls) g_psi : 0.48s CPU 0.59s WALL ( 4961 calls) cdiaghg : 133.78s CPU 133.02s WALL ( 6937 calls) cegterg:over : 47.18s CPU 46.05s WALL ( 4961 calls) cegterg:upda : 8.12s CPU 9.81s WALL ( 4961 calls) cegterg:last : 4.93s CPU 5.69s WALL ( 2128 calls) Called by h_psi: h_psi:vloc : 223.07s CPU 227.23s WALL ( 7013 calls) h_psi:vnl : 56.08s CPU 57.18s WALL ( 7013 calls) add_vuspsi : 16.16s CPU 18.59s WALL ( 7013 calls) General routines calbec : 54.26s CPU 52.21s WALL ( 8989 calls) fft : 1.17s CPU 2.07s WALL ( 821 calls) ffts : 0.11s CPU 0.11s WALL ( 212 calls) fftw : 252.02s CPU 253.66s WALL ( 1546724 calls) interpolate : 0.28s CPU 0.44s WALL ( 212 calls) Parallel routines fft_scatter : 159.83s CPU 159.82s WALL ( 1547757 calls) PWSCF : 10m34.75s CPU 11m39.64s WALL This run was terminated on: 12:34:32 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=