Program PWSCF v.5.1.1 starts on 25Nov2015 at 10:58:21 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 1539 670 105 Max 35 20 6 1548 687 114 Sum 1633 937 279 74201 32629 5295 bravais-lattice index = 14 lattice parameter (alat) = 8.2218 a.u. unit-cell volume = 749.7835 (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)= 8.221840 celldm(2)= 1.000000 celldm(3)= 1.495353 celldm(4)= 0.218016 celldm(5)= 0.218016 celldm(6)= 0.352981 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.352981 0.935631 0.000000 ) a(3) = ( 0.326011 0.225447 1.441864 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.377265 -0.167115 ) b(2) = ( 0.000000 1.068798 -0.167115 ) b(3) = ( 0.000000 0.000000 0.693547 ) 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 0.1733866), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3467733), wk = 0.0069444 k( 4) = ( 0.0000000 0.1781330 -0.0278525), wk = 0.0138889 k( 5) = ( 0.0000000 0.1781330 0.1455341), wk = 0.0138889 k( 6) = ( 0.0000000 0.1781330 -0.3746258), wk = 0.0138889 k( 7) = ( 0.0000000 0.1781330 -0.2012392), wk = 0.0138889 k( 8) = ( 0.0000000 0.3562660 -0.0557051), wk = 0.0138889 k( 9) = ( 0.0000000 0.3562660 0.1176816), wk = 0.0138889 k( 10) = ( 0.0000000 0.3562660 -0.4024784), wk = 0.0138889 k( 11) = ( 0.0000000 0.3562660 -0.2290917), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5343990 0.0835576), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5343990 0.2569443), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5343990 -0.2632157), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0628775 -0.0278525), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0628775 0.1455341), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0628775 -0.3746258), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0628775 -0.2012392), wk = 0.0138889 k( 19) = ( 0.1666667 0.1152555 -0.0557051), wk = 0.0138889 k( 20) = ( 0.1666667 0.1152555 0.1176816), wk = 0.0138889 k( 21) = ( 0.1666667 0.1152555 -0.4024784), wk = 0.0138889 k( 22) = ( 0.1666667 0.1152555 -0.2290917), wk = 0.0138889 k( 23) = ( 0.1666667 0.2933884 -0.0835576), wk = 0.0138889 k( 24) = ( 0.1666667 0.2933884 0.0898290), wk = 0.0138889 k( 25) = ( 0.1666667 0.2933884 -0.4303309), wk = 0.0138889 k( 26) = ( 0.1666667 0.2933884 -0.2569443), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5972765 0.0557051), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5972765 0.2290917), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5972765 -0.2910682), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5972765 -0.1176816), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4191435 0.0278525), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4191435 0.2012392), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4191435 -0.3189207), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4191435 -0.1455341), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2410105 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2410105 0.1733866), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2410105 -0.3467733), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2410105 -0.1733866), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1257551 -0.0557051), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1257551 0.1176816), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1257551 -0.4024784), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1257551 -0.2290917), wk = 0.0138889 k( 43) = ( 0.3333333 0.0523779 -0.0835576), wk = 0.0138889 k( 44) = ( 0.3333333 0.0523779 0.0898290), wk = 0.0138889 k( 45) = ( 0.3333333 0.0523779 -0.4303309), wk = 0.0138889 k( 46) = ( 0.3333333 0.0523779 -0.2569443), wk = 0.0138889 k( 47) = ( 0.3333333 0.2305109 -0.1114102), wk = 0.0138889 k( 48) = ( 0.3333333 0.2305109 0.0619765), wk = 0.0138889 k( 49) = ( 0.3333333 0.2305109 -0.4581835), wk = 0.0138889 k( 50) = ( 0.3333333 0.2305109 -0.2847968), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6601540 0.0278525), wk = 0.0138889 k( 52) = ( 0.3333333 -0.6601540 0.2012392), wk = 0.0138889 k( 53) = ( 0.3333333 -0.6601540 -0.3189207), wk = 0.0138889 k( 54) = ( 0.3333333 -0.6601540 -0.1455341), wk = 0.0138889 k( 55) = ( 0.3333333 -0.4820210 -0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.4820210 0.1733866), wk = 0.0138889 k( 57) = ( 0.3333333 -0.4820210 -0.3467733), wk = 0.0138889 k( 58) = ( 0.3333333 -0.4820210 -0.1733866), wk = 0.0138889 k( 59) = ( 0.3333333 -0.3038880 -0.0278525), wk = 0.0138889 k( 60) = ( 0.3333333 -0.3038880 0.1455341), wk = 0.0138889 k( 61) = ( 0.3333333 -0.3038880 -0.3746258), wk = 0.0138889 k( 62) = ( 0.3333333 -0.3038880 -0.2012392), wk = 0.0138889 k( 63) = ( -0.5000000 0.1886326 0.0835576), wk = 0.0069444 k( 64) = ( -0.5000000 0.1886326 0.2569443), wk = 0.0138889 k( 65) = ( -0.5000000 0.1886326 -0.2632157), wk = 0.0069444 k( 66) = ( -0.5000000 0.3667656 0.0557051), wk = 0.0138889 k( 67) = ( -0.5000000 0.3667656 0.2290917), wk = 0.0138889 k( 68) = ( -0.5000000 0.3667656 -0.2910682), wk = 0.0138889 k( 69) = ( -0.5000000 0.3667656 -0.1176816), wk = 0.0138889 k( 70) = ( -0.5000000 0.5448986 0.0278525), wk = 0.0138889 k( 71) = ( -0.5000000 0.5448986 0.2012392), wk = 0.0138889 k( 72) = ( -0.5000000 0.5448986 -0.3189207), wk = 0.0138889 k( 73) = ( -0.5000000 0.5448986 -0.1455341), wk = 0.0138889 k( 74) = ( -0.5000000 -0.3457664 0.1671153), wk = 0.0069444 k( 75) = ( -0.5000000 -0.3457664 0.3405019), wk = 0.0138889 k( 76) = ( -0.5000000 -0.3457664 -0.1796580), 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: 74201 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32629 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 182, 60) NL pseudopotentials 0.20 Mb ( 91, 142) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1548) G-vector shells 0.01 Mb ( 1514) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 182, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.26 Mb ( 142, 2, 60) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 49.99829, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 43.3 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 74.2 secs total energy = -224.91776977 Ry Harris-Foulkes estimate = -225.85930445 Ry estimated scf accuracy < 2.32639390 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 92.6 secs total energy = -224.95680834 Ry Harris-Foulkes estimate = -225.13801981 Ry estimated scf accuracy < 0.38246588 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 3.1 total cpu time spent up to now is 124.6 secs total energy = -225.19516325 Ry Harris-Foulkes estimate = -225.28614931 Ry estimated scf accuracy < 0.25015057 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 140.0 secs total energy = -225.17400930 Ry Harris-Foulkes estimate = -225.21139060 Ry estimated scf accuracy < 0.07162358 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.0 total cpu time spent up to now is 171.1 secs total energy = -225.23606579 Ry Harris-Foulkes estimate = -225.25601981 Ry estimated scf accuracy < 0.11384645 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 4.493E-05 0.000E+00 total cpu time spent up to now is 186.2 secs total energy = -225.20349219 Ry Harris-Foulkes estimate = -225.23701009 Ry estimated scf accuracy < 0.07133331 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.3 negative rho (up, down): 4.334E-05 0.000E+00 total cpu time spent up to now is 207.4 secs total energy = -225.21757320 Ry Harris-Foulkes estimate = -225.21755888 Ry estimated scf accuracy < 0.00148307 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 4.0 negative rho (up, down): 4.641E-05 0.000E+00 total cpu time spent up to now is 244.1 secs total energy = -225.22274349 Ry Harris-Foulkes estimate = -225.22298315 Ry estimated scf accuracy < 0.00156945 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 1.0 negative rho (up, down): 8.488E-05 0.000E+00 total cpu time spent up to now is 259.5 secs total energy = -225.22270154 Ry Harris-Foulkes estimate = -225.22276057 Ry estimated scf accuracy < 0.00113468 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 4.0 negative rho (up, down): 8.234E-05 0.000E+00 total cpu time spent up to now is 295.8 secs total energy = -225.22538901 Ry Harris-Foulkes estimate = -225.22558532 Ry estimated scf accuracy < 0.01002310 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.0 negative rho (up, down): 1.421E-04 0.000E+00 total cpu time spent up to now is 310.9 secs total energy = -225.22585480 Ry Harris-Foulkes estimate = -225.22540015 Ry estimated scf accuracy < 0.00977580 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.0 negative rho (up, down): 1.449E-04 0.000E+00 total cpu time spent up to now is 326.1 secs total energy = -225.22628429 Ry Harris-Foulkes estimate = -225.22591019 Ry estimated scf accuracy < 0.01143194 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.0 negative rho (up, down): 1.557E-04 0.000E+00 total cpu time spent up to now is 341.2 secs total energy = -225.22755419 Ry Harris-Foulkes estimate = -225.22629994 Ry estimated scf accuracy < 0.01220668 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.0 negative rho (up, down): 1.558E-04 0.000E+00 total cpu time spent up to now is 357.5 secs total energy = -225.22787945 Ry Harris-Foulkes estimate = -225.22759656 Ry estimated scf accuracy < 0.01523923 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.0 negative rho (up, down): 1.558E-04 0.000E+00 total cpu time spent up to now is 372.6 secs total energy = -225.22792161 Ry Harris-Foulkes estimate = -225.22791410 Ry estimated scf accuracy < 0.01620908 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.0 negative rho (up, down): 7.862E-05 0.000E+00 total cpu time spent up to now is 387.7 secs total energy = -225.21737247 Ry Harris-Foulkes estimate = -225.22794451 Ry estimated scf accuracy < 0.01687647 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 4.0 negative rho (up, down): 6.884E-05 0.000E+00 total cpu time spent up to now is 425.6 secs total energy = -225.22259216 Ry Harris-Foulkes estimate = -225.22377071 Ry estimated scf accuracy < 0.00394302 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.3 negative rho (up, down): 9.157E-05 0.000E+00 total cpu time spent up to now is 441.2 secs total energy = -225.22171215 Ry Harris-Foulkes estimate = -225.22266313 Ry estimated scf accuracy < 0.00185504 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 3.0 negative rho (up, down): 9.898E-05 0.000E+00 total cpu time spent up to now is 471.0 secs total energy = -225.22241176 Ry Harris-Foulkes estimate = -225.22257815 Ry estimated scf accuracy < 0.00031996 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 3.7 negative rho (up, down): 1.083E-04 0.000E+00 total cpu time spent up to now is 497.4 secs total energy = -225.22251265 Ry Harris-Foulkes estimate = -225.22254056 Ry estimated scf accuracy < 0.00020435 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 1.0 negative rho (up, down): 1.127E-04 0.000E+00 total cpu time spent up to now is 512.6 secs total energy = -225.22254115 Ry Harris-Foulkes estimate = -225.22251496 Ry estimated scf accuracy < 0.00015070 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 negative rho (up, down): 1.113E-04 0.000E+00 total cpu time spent up to now is 527.9 secs total energy = -225.22254062 Ry Harris-Foulkes estimate = -225.22254275 Ry estimated scf accuracy < 0.00020346 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 negative rho (up, down): 1.119E-04 0.000E+00 total cpu time spent up to now is 543.0 secs total energy = -225.22253518 Ry Harris-Foulkes estimate = -225.22254123 Ry estimated scf accuracy < 0.00019646 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 negative rho (up, down): 1.141E-04 0.000E+00 total cpu time spent up to now is 558.1 secs total energy = -225.22242232 Ry Harris-Foulkes estimate = -225.22253557 Ry estimated scf accuracy < 0.00018801 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 3.6 negative rho (up, down): 1.105E-04 0.000E+00 total cpu time spent up to now is 587.0 secs total energy = -225.22247582 Ry Harris-Foulkes estimate = -225.22248974 Ry estimated scf accuracy < 0.00004348 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-08, avg # of iterations = 1.6 negative rho (up, down): 1.083E-04 0.000E+00 total cpu time spent up to now is 603.4 secs total energy = -225.22246886 Ry Harris-Foulkes estimate = -225.22247819 Ry estimated scf accuracy < 0.00001906 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 3.0 negative rho (up, down): 1.149E-04 0.000E+00 total cpu time spent up to now is 631.1 secs total energy = -225.22247615 Ry Harris-Foulkes estimate = -225.22248036 Ry estimated scf accuracy < 0.00001663 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 1.0 negative rho (up, down): 1.177E-04 0.000E+00 total cpu time spent up to now is 647.7 secs total energy = -225.22247292 Ry Harris-Foulkes estimate = -225.22247737 Ry estimated scf accuracy < 0.00000825 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.0 negative rho (up, down): 1.162E-04 0.000E+00 total cpu time spent up to now is 675.4 secs total energy = -225.22247575 Ry Harris-Foulkes estimate = -225.22247604 Ry estimated scf accuracy < 0.00000144 Ry iteration # 30 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 1.0 negative rho (up, down): 1.158E-04 0.000E+00 total cpu time spent up to now is 690.5 secs total energy = -225.22247579 Ry Harris-Foulkes estimate = -225.22247579 Ry estimated scf accuracy < 0.00000087 Ry iteration # 31 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 3.0 negative rho (up, down): 1.178E-04 0.000E+00 total cpu time spent up to now is 714.4 secs total energy = -225.22247540 Ry Harris-Foulkes estimate = -225.22247604 Ry estimated scf accuracy < 0.00000118 Ry iteration # 32 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 3.7 negative rho (up, down): 1.183E-04 0.000E+00 total cpu time spent up to now is 739.6 secs total energy = -225.22247568 Ry Harris-Foulkes estimate = -225.22247571 Ry estimated scf accuracy < 0.00000014 Ry iteration # 33 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 2.4 negative rho (up, down): 1.183E-04 0.000E+00 total cpu time spent up to now is 757.9 secs total energy = -225.22247567 Ry Harris-Foulkes estimate = -225.22247569 Ry estimated scf accuracy < 0.00000006 Ry iteration # 34 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 negative rho (up, down): 1.187E-04 0.000E+00 total cpu time spent up to now is 782.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4063 PWs) bands (ev): -16.3707 -16.3707 -15.0048 -15.0048 -14.3683 -14.3683 -13.7766 -13.7766 -13.7085 -13.7085 -13.3226 -13.3226 -5.2483 -5.2483 -4.5255 -4.5255 -3.4631 -3.4631 -2.7587 -2.7587 -2.7063 -2.7063 -1.1682 -1.1682 -0.2664 -0.2664 0.0902 0.0902 0.3195 0.3195 1.1571 1.1571 1.4932 1.4932 1.9182 1.9182 2.2156 2.2156 2.3237 2.3237 2.4374 2.4374 2.8089 2.8089 2.9757 2.9757 3.1990 3.1990 3.3455 3.3455 8.2114 8.2114 9.9158 9.9158 10.4843 10.4843 10.9346 10.9346 12.2278 12.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4060 PWs) bands (ev): -16.3185 -16.3156 -15.2284 -15.2195 -14.1609 -14.1527 -13.7995 -13.7974 -13.6664 -13.6631 -13.3849 -13.3799 -5.2090 -5.2025 -4.6962 -4.6954 -3.2844 -3.2660 -2.9201 -2.8853 -2.5764 -2.5387 -1.0969 -1.0515 -0.3710 -0.3258 -0.0284 0.1383 0.3754 0.4933 0.6560 0.8434 1.3197 1.4652 1.6735 1.7007 2.3025 2.3050 2.5061 2.5079 2.6611 2.6745 2.8931 2.9371 2.9980 3.0013 3.1601 3.1659 3.4476 3.4513 7.9083 7.9630 9.6870 9.8396 10.3816 10.7042 11.1163 11.1414 12.1578 12.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3468 ( 4038 PWs) bands (ev): -16.2508 -16.2508 -15.4014 -15.4014 -13.9925 -13.9925 -13.8178 -13.8178 -13.5451 -13.5451 -13.5280 -13.5280 -5.1297 -5.1297 -4.8736 -4.8736 -3.1052 -3.1052 -2.9681 -2.9681 -2.4853 -2.4853 -0.9904 -0.9904 -0.3603 -0.3603 -0.1002 -0.1002 0.4862 0.4862 0.6082 0.6082 1.2579 1.2579 1.5528 1.5528 2.3314 2.3314 2.4960 2.4960 2.7287 2.7287 2.9734 2.9734 3.1370 3.1370 3.3096 3.3096 3.5350 3.5350 7.6427 7.6427 9.6384 9.6384 10.5502 10.5502 11.4553 11.4553 12.1216 12.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.0279 ( 4071 PWs) bands (ev): -16.2914 -16.2903 -15.0094 -15.0031 -14.3634 -14.3585 -13.8488 -13.8462 -13.7227 -13.7197 -13.3701 -13.3630 -5.3118 -5.3065 -4.6651 -4.6583 -3.3489 -3.3370 -2.7355 -2.7182 -2.4706 -2.4513 -1.3166 -1.2335 -0.4432 -0.3968 -0.0334 0.0446 0.3416 0.3695 1.0842 1.1296 1.5071 1.5906 1.7094 1.7669 2.3290 2.3499 2.4090 2.4411 2.5831 2.6129 2.8064 2.8230 2.9948 3.0030 3.1727 3.1756 3.3657 3.3689 7.9665 8.3777 9.6129 9.9290 10.4501 10.6270 11.2067 11.2565 12.1486 12.2784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781 0.1455 ( 4063 PWs) bands (ev): -16.2552 -16.2520 -15.1596 -15.1525 -14.2060 -14.1985 -13.8871 -13.8852 -13.7190 -13.7169 -13.3733 -13.3709 -5.3631 -5.3517 -4.6268 -4.6248 -3.2757 -3.2528 -2.8345 -2.7994 -2.3985 -2.3780 -1.2931 -1.2332 -0.3849 -0.3405 -0.1219 -0.0248 0.3016 0.4240 0.7682 0.8973 1.4881 1.5388 1.7862 1.8045 2.2109 2.2179 2.4871 2.5023 2.6644 2.6720 2.9363 2.9461 3.0343 3.0716 3.1569 3.1728 3.4513 3.4536 7.8778 8.1844 9.6487 9.8156 10.4907 10.6190 11.3084 11.3249 12.1185 12.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.3746 ( 4057 PWs) bands (ev): -16.1819 -16.1804 -15.3494 -15.3453 -14.1024 -14.0971 -13.8600 -13.8578 -13.6357 -13.6291 -13.4598 -13.4563 -5.3481 -5.3340 -4.7463 -4.7446 -3.0586 -3.0340 -2.8968 -2.8653 -2.4586 -2.4361 -1.1507 -1.1085 -0.4871 -0.4329 -0.1255 -0.0249 0.4841 0.5348 0.6969 0.7113 1.2454 1.3116 1.6454 1.7130 2.2800 2.2853 2.4614 2.4731 2.6701 2.6785 2.9535 2.9656 3.1041 3.1254 3.3450 3.3672 3.5058 3.5120 7.6797 7.9603 9.5778 9.7677 10.5662 10.6309 11.5447 11.5736 12.0588 12.0975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1781-0.2012 ( 4066 PWs) bands (ev): -16.2298 -16.2274 -15.2301 -15.2203 -14.2165 -14.2116 -13.8340 -13.8328 -13.6392 -13.6325 -13.4501 -13.4412 -5.2866 -5.2789 -4.7980 -4.7899 -3.1449 -3.1309 -2.8211 -2.7939 -2.5158 -2.4735 -1.1661 -1.0831 -0.5300 -0.4828 -0.0422 0.0712 0.4696 0.5262 0.7943 0.8332 1.2811 1.3584 1.8036 1.8741 2.2098 2.2258 2.4256 2.4299 2.7092 2.7134 2.9094 2.9487 3.0021 3.0071 3.2578 3.2826 3.4373 3.4396 7.7776 8.1366 9.5586 9.8798 10.4984 10.7354 11.3707 11.3741 12.1175 12.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3563-0.0557 ( 4091 PWs) bands (ev): -16.0977 -16.0962 -15.0326 -15.0243 -14.4224 -14.4167 -13.9384 -13.9345 -13.7340 -13.7309 -13.4618 -13.4531 -5.5647 -5.5575 -4.7060 -4.6974 -3.1335 -3.1099 -2.6475 -2.6382 -2.2779 -2.2511 -1.2023 -1.1282 -0.6035 -0.5715 -0.0549 0.0108 0.2867 0.3575 0.7677 0.8233 1.4363 1.4856 1.6476 1.7117 2.3370 2.3626 2.4297 2.4679 2.5329 2.5571 2.9870 2.9955 3.1184 3.1246 3.3280 3.3648 3.4892 3.5223 7.9058 8.3841 9.4242 9.8167 10.6335 10.9133 11.5747 11.5993 12.0376 12.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3563 0.1177 ( 4072 PWs) bands (ev): -16.0791 -16.0762 -15.0688 -15.0640 -14.4291 -14.4248 -13.9549 -13.9512 -13.7181 -13.7170 -13.4278 -13.4230 -5.6970 -5.6880 -4.4820 -4.4795 -3.0835 -3.0732 -2.7239 -2.7020 -2.1825 -2.1792 -1.3777 -1.2899 -0.6015 -0.5227 -0.2442 -0.1741 0.2733 0.3848 0.6978 0.7448 1.4350 1.4739 1.9660 1.9886 2.2516 2.2707 2.4090 2.4235 2.6970 2.7190 2.9157 2.9409 3.0751 3.1038 3.3325 3.3512 3.5233 3.5569 7.9590 8.2992 9.5140 9.7435 10.7295 10.9412 11.5423 11.5641 12.0007 12.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3563-0.4025 ( 4065 PWs) bands (ev): -16.0212 -16.0196 -15.2013 -15.1950 -14.4359 -14.4301 -13.8963 -13.8932 -13.6765 -13.6729 -13.4365 -13.4355 -5.7494 -5.7369 -4.4355 -4.4345 -2.9270 -2.8867 -2.7879 -2.7735 -2.4027 -2.3833 -1.2482 -1.1938 -0.5595 -0.5123 -0.1353 -0.1170 0.3549 0.4658 0.6228 0.6635 1.2043 1.2907 1.9025 1.9590 2.1585 2.1794 2.3817 2.3936 2.8062 2.8306 2.9449 2.9700 3.1035 3.1284 3.4156 3.4198 3.5215 3.5512 7.9517 8.2810 9.5726 9.7573 10.7779 10.8929 11.6380 11.6843 11.9367 12.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3563-0.2291 ( 4077 PWs) bands (ev): -16.0449 -16.0427 -15.1620 -15.1535 -14.4297 -14.4288 -13.8712 -13.8700 -13.6851 -13.6788 -13.4813 -13.4745 -5.6330 -5.6207 -4.6487 -4.6367 -2.9806 -2.9574 -2.7014 -2.6726 -2.4772 -2.4464 -1.0937 -1.0340 -0.5860 -0.5428 0.0368 0.0905 0.4456 0.4846 0.6606 0.7219 1.1260 1.2142 1.6058 1.6793 2.2239 2.2391 2.4231 2.4394 2.7967 2.8212 2.9599 2.9735 3.0509 3.0653 3.4182 3.4280 3.5268 3.5553 7.8905 8.3499 9.5006 9.8311 10.6892 10.8891 11.6552 11.6798 12.0246 12.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5344 0.0836 ( 4090 PWs) bands (ev): -15.9700 -15.9700 -15.0650 -15.0650 -14.4937 -14.4937 -13.9316 -13.9316 -13.7378 -13.7378 -13.5096 -13.5096 -5.6996 -5.6996 -4.6846 -4.6846 -3.0943 -3.0943 -2.5902 -2.5902 -2.1742 -2.1742 -0.9153 -0.9153 -0.6570 -0.6570 -0.0116 -0.0116 0.2376 0.2376 0.6680 0.6680 1.3149 1.3149 1.5736 1.5736 2.2573 2.2573 2.4833 2.4833 2.5586 2.5586 2.9887 2.9887 3.1584 3.1584 3.4314 3.4314 3.7656 3.7656 8.1378 8.1378 9.5903 9.5903 10.8356 10.8356 11.7533 11.7533 12.0304 12.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5344 0.2569 ( 4079 PWs) bands (ev): -15.9494 -15.9474 -15.0563 -15.0543 -14.6052 -14.5987 -13.9118 -13.9091 -13.7122 -13.7092 -13.4761 -13.4724 -5.8278 -5.8233 -4.4775 -4.4700 -2.9910 -2.9856 -2.6404 -2.6206 -2.2798 -2.2729 -1.1198 -1.0725 -0.6624 -0.5969 -0.0546 0.0350 0.2648 0.3505 0.5992 0.6047 1.1293 1.2011 1.7363 1.7898 2.2647 2.2789 2.3988 2.4087 2.7483 2.7816 2.9135 2.9280 3.1831 3.1950 3.4236 3.4275 3.6930 3.7169 8.1402 8.2087 9.6239 9.6428 10.8912 10.9562 11.6713 11.7368 11.9196 11.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5344-0.2632 ( 4080 PWs) bands (ev): -15.9253 -15.9253 -15.0425 -15.0425 -14.6991 -14.6991 -13.9042 -13.9042 -13.6887 -13.6887 -13.4345 -13.4345 -5.9243 -5.9243 -4.2774 -4.2774 -2.7961 -2.7961 -2.7394 -2.7394 -2.4060 -2.4060 -1.2525 -1.2525 -0.6121 -0.6121 0.0561 0.0561 0.2456 0.2456 0.5107 0.5107 1.1910 1.1910 1.9529 1.9529 2.2052 2.2052 2.3699 2.3699 2.6970 2.6970 3.1034 3.1034 3.2275 3.2275 3.4057 3.4057 3.6094 3.6094 8.2107 8.2107 9.6797 9.6797 11.0313 11.0313 11.6382 11.6382 11.8658 11.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0629-0.0279 ( 4071 PWs) bands (ev): -16.2914 -16.2903 -15.0094 -15.0031 -14.3634 -14.3585 -13.8488 -13.8462 -13.7227 -13.7197 -13.3701 -13.3630 -5.3118 -5.3065 -4.6651 -4.6583 -3.3489 -3.3370 -2.7355 -2.7182 -2.4706 -2.4513 -1.3166 -1.2335 -0.4432 -0.3968 -0.0334 0.0446 0.3416 0.3695 1.0842 1.1296 1.5071 1.5906 1.7094 1.7669 2.3290 2.3499 2.4090 2.4411 2.5831 2.6129 2.8064 2.8230 2.9948 3.0030 3.1727 3.1756 3.3657 3.3689 7.9665 8.3777 9.6129 9.9290 10.4501 10.6270 11.2067 11.2565 12.1486 12.2784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0629 0.1455 ( 4063 PWs) bands (ev): -16.2552 -16.2520 -15.1596 -15.1525 -14.2060 -14.1985 -13.8871 -13.8852 -13.7190 -13.7169 -13.3733 -13.3709 -5.3631 -5.3517 -4.6268 -4.6248 -3.2757 -3.2528 -2.8345 -2.7994 -2.3985 -2.3780 -1.2931 -1.2332 -0.3849 -0.3405 -0.1219 -0.0248 0.3016 0.4240 0.7682 0.8973 1.4881 1.5388 1.7862 1.8045 2.2109 2.2179 2.4871 2.5023 2.6644 2.6720 2.9363 2.9461 3.0343 3.0716 3.1569 3.1728 3.4513 3.4536 7.8778 8.1844 9.6487 9.8156 10.4907 10.6190 11.3084 11.3249 12.1185 12.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0629-0.3746 ( 4057 PWs) bands (ev): -16.1819 -16.1804 -15.3494 -15.3453 -14.1024 -14.0971 -13.8600 -13.8578 -13.6357 -13.6291 -13.4598 -13.4563 -5.3481 -5.3340 -4.7463 -4.7446 -3.0586 -3.0340 -2.8968 -2.8653 -2.4586 -2.4361 -1.1507 -1.1085 -0.4871 -0.4329 -0.1255 -0.0249 0.4841 0.5348 0.6969 0.7113 1.2454 1.3116 1.6454 1.7130 2.2800 2.2853 2.4614 2.4731 2.6701 2.6785 2.9535 2.9656 3.1041 3.1254 3.3450 3.3672 3.5058 3.5120 7.6797 7.9603 9.5778 9.7677 10.5662 10.6309 11.5447 11.5736 12.0588 12.0975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0629-0.2012 ( 4066 PWs) bands (ev): -16.2298 -16.2274 -15.2301 -15.2203 -14.2165 -14.2116 -13.8340 -13.8328 -13.6392 -13.6325 -13.4501 -13.4412 -5.2866 -5.2789 -4.7980 -4.7899 -3.1449 -3.1309 -2.8211 -2.7939 -2.5158 -2.4735 -1.1661 -1.0831 -0.5300 -0.4828 -0.0422 0.0712 0.4696 0.5262 0.7943 0.8332 1.2811 1.3584 1.8036 1.8741 2.2098 2.2258 2.4256 2.4299 2.7092 2.7134 2.9094 2.9487 3.0021 3.0071 3.2578 3.2826 3.4373 3.4396 7.7776 8.1366 9.5586 9.8798 10.4984 10.7354 11.3707 11.3741 12.1175 12.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153-0.0557 ( 4092 PWs) bands (ev): -16.2360 -16.2338 -14.9983 -14.9911 -14.3543 -14.3457 -13.9287 -13.9278 -13.7067 -13.6971 -13.4252 -13.4117 -5.3768 -5.3616 -4.7326 -4.7235 -3.2638 -3.2572 -2.6169 -2.5959 -2.2500 -2.2377 -1.3049 -1.1560 -0.6659 -0.5438 -0.0578 0.0138 0.3121 0.3168 0.8992 1.0048 1.2690 1.3496 1.7312 1.8180 2.3319 2.3567 2.4841 2.4928 2.6380 2.6695 2.9038 2.9638 3.0462 3.0627 3.1497 3.1573 3.3373 3.3448 7.9901 8.3065 9.6420 10.0218 10.2769 10.5722 11.3218 11.3716 12.2471 12.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153 0.1177 ( 4071 PWs) bands (ev): -16.2149 -16.2109 -15.0980 -15.0929 -14.2080 -14.1973 -13.9169 -13.9164 -13.8160 -13.8078 -13.3933 -13.3840 -5.3760 -5.3610 -4.6816 -4.6799 -3.2613 -3.2358 -2.6511 -2.6033 -2.2874 -2.2732 -1.4320 -1.3495 -0.4637 -0.3728 -0.0066 0.0465 0.3266 0.3882 0.5653 0.7140 1.4418 1.5595 1.7553 1.9312 2.1915 2.2050 2.5088 2.5114 2.6454 2.6485 2.9300 2.9445 2.9926 2.9969 3.1905 3.2279 3.4385 3.4482 7.9393 8.2708 9.7217 9.9256 10.3516 10.3935 11.3871 11.4161 12.2025 12.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153-0.4025 ( 4063 PWs) bands (ev): -16.1339 -16.1315 -15.3128 -15.3054 -14.0813 -14.0796 -13.9249 -13.9219 -13.7409 -13.7376 -13.4311 -13.4282 -5.4189 -5.4001 -4.7206 -4.7144 -3.0392 -3.0092 -2.6719 -2.6589 -2.4818 -2.4444 -1.3290 -1.2896 -0.5478 -0.4277 -0.0459 0.0607 0.3699 0.4411 0.7708 0.8384 1.4497 1.4994 1.8133 1.8525 2.0451 2.0454 2.3803 2.4114 2.4623 2.4675 2.9203 2.9223 3.0640 3.0883 3.4396 3.4886 3.5066 3.5169 7.7262 8.0383 9.5376 9.8863 10.4356 10.5843 11.6201 11.6752 12.1516 12.2175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1153-0.2291 ( 4075 PWs) bands (ev): -16.1628 -16.1609 -15.2371 -15.2251 -14.1993 -14.1962 -13.9387 -13.9360 -13.5827 -13.5760 -13.5120 -13.5020 -5.4208 -5.4020 -4.7626 -4.7592 -3.0371 -3.0254 -2.7372 -2.7031 -2.3752 -2.3266 -1.1608 -1.0711 -0.7833 -0.6797 0.0355 0.0824 0.3574 0.4013 0.8690 0.8860 1.4979 1.5308 1.6450 1.7153 2.0547 2.0708 2.4272 2.4595 2.6179 2.6512 2.8976 2.9187 3.0203 3.0610 3.2662 3.3134 3.5151 3.5269 7.8059 8.0742 9.4718 9.9560 10.3432 10.8109 11.5004 11.5039 12.2548 12.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934-0.0836 ( 4080 PWs) bands (ev): -16.0497 -16.0470 -15.0044 -14.9964 -14.4310 -14.4233 -14.0133 -14.0119 -13.7153 -13.7042 -13.5105 -13.4959 -5.7035 -5.6886 -4.5883 -4.5783 -3.1315 -3.1058 -2.4640 -2.4442 -2.0569 -2.0353 -1.2154 -1.0597 -0.8389 -0.7058 -0.2224 -0.1615 0.3910 0.4300 0.5269 0.6341 1.2630 1.2926 1.7371 1.7891 2.3302 2.3500 2.4201 2.4796 2.6382 2.6823 2.9654 2.9751 3.0884 3.1006 3.2465 3.2997 3.5527 3.6036 7.9200 8.3122 9.5179 9.8789 10.5079 10.7951 11.6396 11.6596 12.2543 12.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934 0.0898 ( 4084 PWs) bands (ev): -16.0459 -16.0415 -15.0194 -15.0166 -14.4051 -14.4005 -13.9717 -13.9668 -13.8085 -13.8014 -13.4737 -13.4610 -5.6729 -5.6615 -4.5300 -4.5268 -3.1472 -3.1271 -2.4266 -2.3947 -2.1448 -2.1335 -1.4465 -1.3377 -0.5767 -0.4555 -0.3175 -0.2798 0.3845 0.4366 0.5139 0.5392 1.3668 1.3962 1.8581 1.8943 2.2031 2.3079 2.5580 2.5831 2.7271 2.7466 2.8329 2.8518 3.0272 3.0535 3.2486 3.2672 3.5787 3.6405 7.9480 8.3247 9.5890 9.7753 10.5810 10.6964 11.5967 11.6341 12.1750 12.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934-0.4303 ( 4078 PWs) bands (ev): -15.9764 -15.9733 -15.1851 -15.1773 -14.3908 -14.3879 -13.9437 -13.9418 -13.7548 -13.7534 -13.4541 -13.4478 -5.7187 -5.7035 -4.5006 -4.4905 -3.0018 -2.9687 -2.5968 -2.5735 -2.2911 -2.2647 -1.3810 -1.3200 -0.5250 -0.4490 -0.1120 -0.0872 0.3478 0.4212 0.6391 0.6975 1.4320 1.4962 1.7215 1.7518 2.1183 2.1319 2.2153 2.2543 2.6250 2.6741 2.9323 2.9404 3.0988 3.1163 3.4441 3.4452 3.5869 3.6620 7.9128 8.2552 9.5670 9.7986 10.5978 10.7330 11.7840 11.8484 12.0913 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2934-0.2569 ( 4071 PWs) bands (ev): -15.9814 -15.9802 -15.1723 -15.1607 -14.4075 -14.4055 -13.9858 -13.9832 -13.6592 -13.6549 -13.4967 -13.4896 -5.7492 -5.7307 -4.5553 -4.5493 -2.9372 -2.9089 -2.6961 -2.6681 -2.1813 -2.1513 -1.1704 -1.1105 -0.7530 -0.6583 0.0154 0.0430 0.3911 0.4352 0.7060 0.7377 1.2951 1.3476 1.5297 1.5778 2.0469 2.0669 2.3842 2.4229 2.6753 2.7007 2.9370 2.9566 3.0488 3.0802 3.3977 3.4391 3.6354 3.6770 7.8889 8.2378 9.5100 9.8769 10.5277 10.8565 11.7843 11.8003 12.2078 12.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5973 0.0557 ( 4089 PWs) bands (ev): -15.8861 -15.8841 -15.0619 -15.0611 -14.5286 -14.5228 -13.9758 -13.9723 -13.7691 -13.7613 -13.5320 -13.5254 -5.8725 -5.8643 -4.5003 -4.4940 -3.0840 -3.0575 -2.4683 -2.4370 -2.0556 -2.0395 -1.1294 -1.0116 -0.7756 -0.7382 -0.2117 -0.1071 0.3026 0.3654 0.6523 0.6837 1.1956 1.2217 1.5707 1.6533 2.2597 2.2983 2.4580 2.5004 2.5956 2.6167 2.9381 2.9545 3.1501 3.1548 3.4085 3.4270 3.7696 3.7966 8.0472 8.2632 9.6156 9.7201 10.6557 10.8171 11.8125 11.8743 12.0557 12.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5973 0.2291 ( 4077 PWs) bands (ev): -15.8837 -15.8796 -15.0384 -15.0363 -14.5827 -14.5776 -13.9550 -13.9547 -13.7585 -13.7565 -13.5349 -13.5295 -5.8398 -5.8360 -4.4714 -4.4630 -3.0677 -3.0419 -2.4393 -2.4146 -2.1634 -2.1557 -1.1915 -1.1403 -0.7308 -0.6917 -0.1533 -0.0649 0.2387 0.3163 0.5734 0.6354 1.0777 1.1195 1.8154 1.8939 2.1916 2.2651 2.4907 2.4964 2.7983 2.8406 2.9692 2.9779 3.0463 3.0639 3.3268 3.3428 3.7397 3.7910 8.0202 8.3370 9.6458 9.6802 10.7497 10.8779 11.6835 11.7061 12.0277 12.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5973-0.2911 ( 4085 PWs) bands (ev): -15.8490 -15.8460 -15.0404 -15.0394 -14.6886 -14.6840 -13.9667 -13.9640 -13.7157 -13.7134 -13.4845 -13.4788 -5.8931 -5.8890 -4.3719 -4.3603 -2.9993 -2.9675 -2.6070 -2.5887 -2.1265 -2.1086 -1.2885 -1.2400 -0.6448 -0.6025 -0.0600 -0.0012 0.1997 0.2643 0.5021 0.5157 1.2479 1.2720 1.7851 1.8109 2.1368 2.1860 2.3689 2.3927 2.7542 2.7645 3.0192 3.0487 3.1987 3.2054 3.3807 3.3843 3.6612 3.7146 8.0660 8.3619 9.6770 9.7434 10.8584 10.8966 11.6969 11.7099 11.9473 11.9921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5973-0.1177 ( 4089 PWs) bands (ev): -15.8517 -15.8507 -15.0693 -15.0667 -14.6387 -14.6316 -13.9751 -13.9741 -13.7250 -13.7202 -13.4837 -13.4766 -5.9247 -5.9161 -4.4049 -4.4002 -2.9713 -2.9389 -2.6826 -2.6532 -2.0129 -2.0040 -1.1684 -1.0707 -0.7935 -0.7070 -0.1375 -0.0432 0.3161 0.3791 0.5947 0.6122 1.3209 1.3807 1.5630 1.5787 2.0560 2.0991 2.3737 2.4058 2.7607 2.7827 2.9503 2.9763 3.1290 3.1425 3.4929 3.4986 3.7211 3.7430 8.0920 8.2858 9.6860 9.7410 10.7533 10.8362 11.8415 11.8920 11.9691 12.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191 0.0279 ( 4089 PWs) bands (ev): -15.9806 -15.9801 -15.0609 -15.0523 -14.4469 -14.4437 -13.9347 -13.9297 -13.8283 -13.8224 -13.4735 -13.4682 -5.7603 -5.7566 -4.5304 -4.5274 -3.1010 -3.0811 -2.5089 -2.4660 -2.2672 -2.2424 -1.3447 -1.2328 -0.8981 -0.8555 0.0724 0.1224 0.2510 0.3299 0.9604 1.0024 1.3278 1.3557 1.7960 1.8652 2.2387 2.2641 2.4932 2.5273 2.6690 2.7002 2.7726 2.7935 3.1415 3.1522 3.4355 3.4403 3.5057 3.5411 7.9191 8.4363 9.6006 9.8186 10.6184 10.8431 11.6554 11.6971 11.9468 12.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191 0.2012 ( 4085 PWs) bands (ev): -15.9475 -15.9445 -15.1289 -15.1230 -14.4609 -14.4606 -13.9480 -13.9436 -13.7301 -13.7204 -13.5079 -13.5015 -5.7083 -5.7048 -4.6068 -4.5939 -3.0285 -2.9976 -2.6847 -2.6507 -2.2238 -2.2120 -1.1936 -1.1096 -0.7432 -0.7191 -0.0046 0.0424 0.2993 0.3658 0.7334 0.7633 1.1283 1.2037 1.8410 1.9518 2.2726 2.3273 2.3629 2.3812 2.8261 2.8369 2.9731 2.9908 3.1116 3.1168 3.3574 3.3703 3.5308 3.5472 7.9396 8.4903 9.6516 9.8565 10.6306 10.8703 11.6187 11.6328 11.9057 11.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191-0.3189 ( 4075 PWs) bands (ev): -15.9179 -15.9150 -15.1642 -15.1602 -14.4974 -14.4906 -13.9947 -13.9914 -13.6406 -13.6372 -13.5004 -13.4969 -5.7526 -5.7467 -4.5388 -4.5265 -3.0161 -2.9655 -2.7294 -2.7248 -2.1038 -2.0914 -1.2675 -1.2057 -0.6326 -0.5686 -0.2803 -0.2376 0.3489 0.4316 0.5669 0.6127 1.2546 1.3716 1.8370 1.9022 2.2233 2.2622 2.4447 2.4651 2.8476 2.8642 3.0367 3.0489 3.1536 3.1660 3.3163 3.3293 3.5040 3.5175 7.9915 8.5101 9.7067 9.8887 10.7088 10.9001 11.5838 11.5979 11.8663 11.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4191-0.1455 ( 4088 PWs) bands (ev): -15.9555 -15.9535 -15.0898 -15.0837 -14.4922 -14.4837 -13.9968 -13.9957 -13.7248 -13.7186 -13.4615 -13.4552 -5.7996 -5.7953 -4.4659 -4.4633 -3.0615 -3.0419 -2.6538 -2.6200 -2.0614 -2.0477 -1.3965 -1.2938 -0.8538 -0.7866 -0.2454 -0.1695 0.3851 0.4660 0.7615 0.7956 1.5136 1.5971 1.8255 1.8412 2.1294 2.1716 2.4517 2.4769 2.7320 2.7527 2.9533 3.0141 3.1316 3.1421 3.3520 3.3658 3.5137 3.5333 7.9709 8.4516 9.6557 9.8521 10.6752 10.9258 11.6327 11.6463 11.8972 11.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2410-0.0000 ( 4086 PWs) bands (ev): -16.1864 -16.1863 -15.0256 -15.0172 -14.3670 -14.3654 -13.8571 -13.8567 -13.8118 -13.8105 -13.3968 -13.3936 -5.4905 -5.4889 -4.5989 -4.5971 -3.2813 -3.2738 -2.6018 -2.5411 -2.4075 -2.4068 -1.4660 -1.3830 -0.7421 -0.7338 0.0710 0.0859 0.3297 0.3832 1.2467 1.2900 1.5074 1.5099 2.0275 2.0781 2.2180 2.2194 2.4528 2.4848 2.5486 2.5598 2.8795 2.8837 2.9284 2.9317 3.2276 3.2329 3.4164 3.4170 7.8597 8.4446 9.5932 9.7878 10.5087 10.9237 11.4145 11.4153 12.0003 12.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2410 0.1734 ( 4081 PWs) bands (ev): -16.1431 -16.1403 -15.1664 -15.1590 -14.2861 -14.2810 -13.9158 -13.9127 -13.7035 -13.6958 -13.4322 -13.4257 -5.4684 -5.4645 -4.6825 -4.6768 -3.1720 -3.1525 -2.7813 -2.7341 -2.3125 -2.2977 -1.3196 -1.2363 -0.6438 -0.6012 -0.1388 -0.0738 0.3804 0.4691 0.9566 0.9827 1.4476 1.5368 1.7903 1.9286 2.2828 2.2862 2.3592 2.4072 2.7027 2.7136 2.9962 3.0068 3.0840 3.1182 3.1985 3.2157 3.4209 3.4222 7.8224 8.3515 9.6296 9.8444 10.5765 10.8424 11.4920 11.5014 11.9550 12.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2410-0.3468 ( 4076 PWs) bands (ev): -16.0893 -16.0871 -15.2917 -15.2912 -14.2256 -14.2190 -13.9435 -13.9435 -13.5679 -13.5661 -13.5133 -13.5108 -5.4385 -5.4378 -4.7661 -4.7587 -3.0189 -2.9489 -2.9327 -2.9310 -2.2653 -2.2649 -1.1710 -1.1117 -0.5941 -0.5747 -0.1372 -0.0753 0.3921 0.4886 0.6973 0.7026 1.3631 1.5210 1.6228 1.6383 2.3399 2.3415 2.4314 2.4372 2.8278 2.8342 2.9394 2.9446 3.2177 3.2215 3.2872 3.2910 3.4341 3.4388 7.7933 8.2814 9.6672 9.8298 10.6293 10.7492 11.6071 11.6195 11.9387 11.9418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2410-0.1734 ( 4081 PWs) bands (ev): -16.1431 -16.1403 -15.1664 -15.1590 -14.2861 -14.2810 -13.9158 -13.9127 -13.7035 -13.6958 -13.4322 -13.4257 -5.4684 -5.4645 -4.6825 -4.6768 -3.1720 -3.1525 -2.7813 -2.7341 -2.3125 -2.2977 -1.3196 -1.2363 -0.6438 -0.6012 -0.1388 -0.0738 0.3804 0.4691 0.9566 0.9827 1.4476 1.5368 1.7903 1.9286 2.2828 2.2862 2.3592 2.4072 2.7027 2.7136 2.9962 3.0068 3.0840 3.1182 3.1985 3.2157 3.4209 3.4222 7.8224 8.3515 9.6296 9.8444 10.5765 10.8424 11.4920 11.5014 11.9550 12.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1258-0.0557 ( 4091 PWs) bands (ev): -16.0977 -16.0962 -15.0326 -15.0243 -14.4224 -14.4167 -13.9384 -13.9345 -13.7340 -13.7309 -13.4618 -13.4531 -5.5647 -5.5575 -4.7060 -4.6974 -3.1335 -3.1099 -2.6475 -2.6382 -2.2779 -2.2511 -1.2023 -1.1282 -0.6035 -0.5715 -0.0549 0.0108 0.2867 0.3575 0.7677 0.8233 1.4363 1.4856 1.6476 1.7117 2.3370 2.3626 2.4297 2.4679 2.5329 2.5571 2.9870 2.9955 3.1184 3.1246 3.3280 3.3648 3.4892 3.5223 7.9058 8.3841 9.4242 9.8167 10.6335 10.9133 11.5747 11.5993 12.0376 12.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1258 0.1177 ( 4072 PWs) bands (ev): -16.0791 -16.0762 -15.0688 -15.0640 -14.4291 -14.4248 -13.9549 -13.9512 -13.7181 -13.7170 -13.4278 -13.4230 -5.6970 -5.6880 -4.4820 -4.4795 -3.0835 -3.0732 -2.7239 -2.7020 -2.1825 -2.1792 -1.3777 -1.2899 -0.6015 -0.5227 -0.2442 -0.1741 0.2733 0.3848 0.6978 0.7448 1.4350 1.4739 1.9660 1.9886 2.2516 2.2707 2.4090 2.4235 2.6970 2.7190 2.9157 2.9409 3.0751 3.1038 3.3325 3.3512 3.5233 3.5569 7.9590 8.2992 9.5140 9.7435 10.7295 10.9412 11.5423 11.5641 12.0007 12.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1258-0.4025 ( 4065 PWs) bands (ev): -16.0212 -16.0196 -15.2013 -15.1950 -14.4359 -14.4301 -13.8963 -13.8932 -13.6765 -13.6729 -13.4365 -13.4355 -5.7494 -5.7369 -4.4355 -4.4345 -2.9270 -2.8867 -2.7879 -2.7735 -2.4027 -2.3833 -1.2482 -1.1938 -0.5595 -0.5123 -0.1353 -0.1170 0.3549 0.4658 0.6228 0.6635 1.2043 1.2907 1.9025 1.9590 2.1585 2.1794 2.3817 2.3936 2.8062 2.8306 2.9449 2.9700 3.1035 3.1284 3.4156 3.4198 3.5215 3.5512 7.9517 8.2810 9.5726 9.7573 10.7779 10.8929 11.6380 11.6843 11.9367 12.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1258-0.2291 ( 4077 PWs) bands (ev): -16.0449 -16.0427 -15.1620 -15.1535 -14.4297 -14.4288 -13.8712 -13.8700 -13.6851 -13.6788 -13.4813 -13.4745 -5.6330 -5.6207 -4.6487 -4.6367 -2.9806 -2.9574 -2.7014 -2.6726 -2.4772 -2.4464 -1.0937 -1.0340 -0.5860 -0.5428 0.0368 0.0905 0.4456 0.4846 0.6606 0.7219 1.1260 1.2142 1.6058 1.6793 2.2239 2.2391 2.4231 2.4394 2.7967 2.8212 2.9599 2.9735 3.0509 3.0653 3.4182 3.4280 3.5268 3.5553 7.8905 8.3499 9.5006 9.8311 10.6892 10.8891 11.6552 11.6798 12.0246 12.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0524-0.0836 ( 4080 PWs) bands (ev): -16.0497 -16.0470 -15.0044 -14.9964 -14.4310 -14.4233 -14.0133 -14.0119 -13.7153 -13.7042 -13.5105 -13.4959 -5.7035 -5.6886 -4.5883 -4.5783 -3.1315 -3.1058 -2.4640 -2.4442 -2.0569 -2.0353 -1.2154 -1.0597 -0.8389 -0.7058 -0.2224 -0.1615 0.3910 0.4300 0.5269 0.6341 1.2630 1.2926 1.7371 1.7891 2.3302 2.3500 2.4201 2.4796 2.6382 2.6823 2.9654 2.9751 3.0884 3.1006 3.2465 3.2997 3.5527 3.6036 7.9200 8.3122 9.5179 9.8789 10.5079 10.7951 11.6396 11.6596 12.2543 12.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0524 0.0898 ( 4084 PWs) bands (ev): -16.0459 -16.0415 -15.0194 -15.0166 -14.4051 -14.4005 -13.9717 -13.9668 -13.8085 -13.8014 -13.4737 -13.4610 -5.6729 -5.6615 -4.5300 -4.5268 -3.1472 -3.1271 -2.4266 -2.3947 -2.1448 -2.1335 -1.4465 -1.3377 -0.5767 -0.4555 -0.3175 -0.2798 0.3845 0.4366 0.5139 0.5392 1.3668 1.3962 1.8581 1.8943 2.2031 2.3079 2.5580 2.5831 2.7271 2.7466 2.8329 2.8518 3.0272 3.0535 3.2486 3.2672 3.5787 3.6405 7.9480 8.3247 9.5890 9.7753 10.5810 10.6964 11.5967 11.6341 12.1750 12.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0524-0.4303 ( 4078 PWs) bands (ev): -15.9764 -15.9733 -15.1851 -15.1773 -14.3908 -14.3879 -13.9437 -13.9418 -13.7548 -13.7534 -13.4541 -13.4478 -5.7187 -5.7035 -4.5006 -4.4905 -3.0018 -2.9687 -2.5968 -2.5735 -2.2911 -2.2647 -1.3810 -1.3200 -0.5250 -0.4490 -0.1120 -0.0872 0.3478 0.4212 0.6391 0.6975 1.4320 1.4962 1.7215 1.7518 2.1183 2.1319 2.2153 2.2543 2.6250 2.6741 2.9323 2.9404 3.0988 3.1163 3.4441 3.4452 3.5869 3.6620 7.9128 8.2552 9.5670 9.7986 10.5978 10.7330 11.7840 11.8484 12.0913 12.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0524-0.2569 ( 4071 PWs) bands (ev): -15.9814 -15.9802 -15.1723 -15.1607 -14.4075 -14.4055 -13.9858 -13.9832 -13.6592 -13.6549 -13.4967 -13.4896 -5.7492 -5.7307 -4.5553 -4.5493 -2.9372 -2.9089 -2.6961 -2.6681 -2.1813 -2.1513 -1.1704 -1.1105 -0.7530 -0.6583 0.0154 0.0430 0.3911 0.4352 0.7060 0.7377 1.2951 1.3476 1.5297 1.5778 2.0469 2.0669 2.3842 2.4229 2.6753 2.7007 2.9370 2.9566 3.0488 3.0802 3.3977 3.4391 3.6354 3.6770 7.8889 8.2378 9.5100 9.8769 10.5277 10.8565 11.7843 11.8003 12.2078 12.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2305-0.1114 ( 4103 PWs) bands (ev): -15.8575 -15.8545 -14.9890 -14.9806 -14.5639 -14.5620 -14.0799 -14.0739 -13.7383 -13.7243 -13.5596 -13.5469 -6.0237 -6.0103 -4.2409 -4.2341 -3.0779 -3.0632 -2.3876 -2.3676 -1.7171 -1.7131 -1.2556 -1.0271 -0.8951 -0.7823 -0.3931 -0.3400 0.2034 0.3010 0.4042 0.4133 1.2856 1.2916 1.6203 1.6744 2.1052 2.1096 2.4440 2.5016 2.8086 2.8434 2.9536 2.9623 3.0494 3.0823 3.3493 3.4120 3.7217 3.7892 7.8875 8.2103 9.5990 10.0043 10.4444 10.8994 11.8483 11.8541 12.4183 12.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2305 0.0620 ( 4100 PWs) bands (ev): -15.8729 -15.8677 -14.9591 -14.9577 -14.5502 -14.5456 -14.0064 -14.0039 -13.8556 -13.8447 -13.5541 -13.5385 -5.8716 -5.8612 -4.3739 -4.3630 -3.1147 -3.1097 -2.2717 -2.2635 -1.9009 -1.8621 -1.4328 -1.3210 -0.6919 -0.5094 -0.3335 -0.2414 0.1406 0.2370 0.4358 0.4619 1.2553 1.2595 1.5875 1.6442 2.3090 2.3710 2.6023 2.6229 2.7269 2.7586 2.8917 2.9042 3.0633 3.0862 3.2076 3.2467 3.7390 3.8296 7.8921 8.2605 9.6694 10.0224 10.3942 10.7024 11.7914 11.8342 12.3104 12.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2305-0.4582 ( 4101 PWs) bands (ev): -15.8070 -15.8026 -15.1080 -15.1021 -14.5176 -14.5163 -14.0501 -14.0460 -13.7804 -13.7765 -13.5228 -13.5113 -5.8082 -5.7954 -4.4821 -4.4652 -3.0374 -3.0190 -2.5704 -2.5515 -1.8643 -1.8287 -1.4022 -1.3355 -0.5516 -0.4031 -0.0831 -0.0382 0.1111 0.2321 0.7336 0.7875 1.1816 1.2175 1.4326 1.4856 2.0550 2.0757 2.4180 2.4322 2.5627 2.6935 2.9392 2.9731 3.1579 3.1674 3.3800 3.3822 3.7236 3.8315 7.9235 8.2690 9.6589 9.9929 10.3995 10.6977 11.9729 12.0904 12.2231 12.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2305-0.2848 ( 4077 PWs) bands (ev): -15.7860 -15.7856 -15.1415 -15.1292 -14.5336 -14.5283 -14.0946 -14.0919 -13.6962 -13.6914 -13.5213 -13.5148 -5.9773 -5.9605 -4.3219 -4.3197 -2.8869 -2.8679 -2.7787 -2.7488 -1.7507 -1.7314 -1.1986 -1.1203 -0.7306 -0.5891 -0.1631 -0.1382 0.2664 0.3840 0.6005 0.6115 1.2246 1.2374 1.5718 1.6400 1.8009 1.8301 2.2743 2.3271 2.6272 2.7382 2.9996 3.0381 3.1697 3.1740 3.4275 3.4836 3.7324 3.8028 7.9136 8.2226 9.5861 9.9666 10.4648 10.8855 12.0131 12.0299 12.3108 12.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6602 0.0279 ( 4089 PWs) bands (ev): -15.6541 -15.6519 -15.0780 -15.0750 -14.6828 -14.6793 -14.0403 -14.0348 -13.8020 -13.7936 -13.5556 -13.5504 -6.1764 -6.1697 -4.0630 -4.0587 -3.0119 -3.0010 -2.5321 -2.5195 -1.7411 -1.6934 -1.1452 -0.9896 -0.7043 -0.6360 -0.4192 -0.3137 0.0310 0.0946 0.6281 0.6442 1.0862 1.1001 1.5160 1.5542 1.9524 1.9640 2.4237 2.4527 2.8196 2.8415 2.9821 2.9923 3.1452 3.1512 3.5093 3.5392 3.8422 3.8822 7.9831 8.1927 9.7154 9.8827 10.6076 10.8313 11.9819 12.0383 12.2425 12.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6602 0.2012 ( 4093 PWs) bands (ev): -15.6773 -15.6727 -15.0238 -15.0232 -14.6926 -14.6917 -14.0305 -14.0264 -13.8074 -13.8025 -13.5903 -13.5843 -6.0283 -6.0226 -4.2479 -4.2339 -3.0622 -3.0598 -2.4600 -2.4419 -1.7130 -1.6741 -1.2549 -1.1607 -0.7077 -0.6127 -0.2575 -0.2085 -0.0023 0.0709 0.6379 0.6495 0.9408 0.9628 1.5351 1.5666 2.1865 2.2229 2.4967 2.5179 2.8264 2.8659 3.0017 3.0304 3.0602 3.0761 3.3676 3.3925 3.8607 3.9131 7.9485 8.2439 9.7082 9.8858 10.6034 10.8193 11.8742 11.8910 12.2311 12.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6602-0.3189 ( 4096 PWs) bands (ev): -15.6460 -15.6414 -15.0385 -15.0349 -14.7427 -14.7366 -14.0677 -14.0652 -13.7558 -13.7515 -13.5759 -13.5671 -5.9168 -5.9118 -4.4157 -4.3946 -3.0509 -3.0391 -2.5842 -2.5686 -1.5903 -1.5657 -1.2988 -1.2339 -0.5856 -0.4810 -0.2144 -0.1165 0.0810 0.1418 0.5225 0.5360 1.0967 1.1383 1.3668 1.3856 2.0594 2.0686 2.5457 2.5604 2.7660 2.7937 3.0795 3.0954 3.1587 3.1678 3.3310 3.3406 3.8149 3.8865 7.9841 8.2782 9.7459 9.8905 10.6268 10.7548 11.9164 11.9730 12.1479 12.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6602-0.1455 ( 4081 PWs) bands (ev): -15.6192 -15.6174 -15.0970 -15.0949 -14.7281 -14.7247 -14.0700 -14.0664 -13.7572 -13.7517 -13.5393 -13.5324 -6.0894 -6.0809 -4.1960 -4.1901 -2.9463 -2.9300 -2.7564 -2.7420 -1.5699 -1.5463 -1.1524 -1.0535 -0.6622 -0.5772 -0.3112 -0.2171 0.1239 0.1695 0.5597 0.5799 1.1656 1.1767 1.3858 1.4456 1.9145 1.9270 2.3095 2.3420 2.8073 2.8425 3.0495 3.0736 3.1552 3.1780 3.5358 3.5450 3.7951 3.8558 8.0142 8.2279 9.7521 9.8802 10.6399 10.7644 12.0454 12.0812 12.1827 12.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4820-0.0000 ( 4074 PWs) bands (ev): -15.7502 -15.7499 -15.1054 -15.0977 -14.5658 -14.5646 -13.9877 -13.9853 -13.8555 -13.8538 -13.5190 -13.5137 -6.0499 -6.0492 -4.2326 -4.2323 -3.0091 -3.0075 -2.4511 -2.4502 -2.0950 -2.0212 -1.2901 -1.1690 -0.8478 -0.8277 -0.0845 0.0677 0.1500 0.1506 0.9245 0.9408 1.0025 1.0156 1.7924 1.8342 1.9595 1.9710 2.5384 2.5407 2.7302 2.7304 3.0035 3.0043 3.1128 3.1141 3.5070 3.5143 3.6844 3.6889 7.9918 8.3916 9.8099 9.8952 10.5647 10.5857 11.8587 11.8705 12.0153 12.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4820 0.1734 ( 4086 PWs) bands (ev): -15.7366 -15.7339 -15.1061 -15.1006 -14.5971 -14.5917 -14.0521 -14.0472 -13.7634 -13.7560 -13.5382 -13.5320 -5.9592 -5.9568 -4.3634 -4.3497 -3.0003 -2.9920 -2.6083 -2.5858 -1.8285 -1.7998 -1.3320 -1.2171 -0.7955 -0.7647 -0.2109 -0.1404 0.2239 0.2946 0.6467 0.6716 1.1762 1.2154 1.6662 1.7143 2.1691 2.1808 2.4754 2.5105 2.8031 2.8430 2.9815 3.0131 3.1022 3.1362 3.4241 3.4385 3.6729 3.6773 8.0058 8.4562 9.8179 9.9323 10.5326 10.6969 11.7423 11.7829 11.9858 12.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4820-0.3468 ( 4072 PWs) bands (ev): -15.7216 -15.7174 -15.1074 -15.1070 -14.6208 -14.6202 -14.0875 -14.0875 -13.6787 -13.6761 -13.5691 -13.5678 -5.8500 -5.8494 -4.5145 -4.4894 -3.0041 -2.9949 -2.6247 -2.6230 -1.6925 -1.6909 -1.3679 -1.2727 -0.6264 -0.6021 -0.3871 -0.3760 0.3085 0.3948 0.4617 0.4654 1.3263 1.4219 1.5250 1.5281 2.2989 2.3058 2.4529 2.4564 2.9682 2.9691 2.9877 2.9893 3.1866 3.1869 3.2643 3.2731 3.6468 3.6512 8.0201 8.5176 9.8427 9.9603 10.5791 10.7253 11.6725 11.6887 11.9723 11.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4820-0.1734 ( 4086 PWs) bands (ev): -15.7366 -15.7339 -15.1061 -15.1006 -14.5971 -14.5917 -14.0521 -14.0472 -13.7634 -13.7560 -13.5382 -13.5320 -5.9592 -5.9568 -4.3634 -4.3497 -3.0003 -2.9920 -2.6083 -2.5858 -1.8285 -1.7998 -1.3320 -1.2171 -0.7955 -0.7647 -0.2109 -0.1404 0.2239 0.2946 0.6467 0.6716 1.1762 1.2154 1.6662 1.7143 2.1691 2.1808 2.4754 2.5105 2.8031 2.8430 2.9815 3.0131 3.1022 3.1362 3.4241 3.4385 3.6729 3.6773 8.0058 8.4562 9.8179 9.9323 10.5326 10.6969 11.7423 11.7829 11.9858 12.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3039-0.0279 ( 4089 PWs) bands (ev): -15.9806 -15.9801 -15.0609 -15.0523 -14.4469 -14.4437 -13.9347 -13.9297 -13.8283 -13.8224 -13.4735 -13.4682 -5.7603 -5.7566 -4.5304 -4.5274 -3.1010 -3.0811 -2.5089 -2.4660 -2.2672 -2.2424 -1.3447 -1.2328 -0.8981 -0.8555 0.0724 0.1224 0.2510 0.3299 0.9604 1.0024 1.3278 1.3557 1.7960 1.8652 2.2387 2.2641 2.4932 2.5273 2.6690 2.7002 2.7726 2.7935 3.1415 3.1522 3.4355 3.4403 3.5057 3.5411 7.9191 8.4363 9.6006 9.8186 10.6184 10.8431 11.6554 11.6971 11.9468 12.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3039 0.1455 ( 4088 PWs) bands (ev): -15.9555 -15.9535 -15.0898 -15.0837 -14.4922 -14.4837 -13.9968 -13.9957 -13.7248 -13.7186 -13.4615 -13.4552 -5.7996 -5.7953 -4.4659 -4.4633 -3.0615 -3.0419 -2.6538 -2.6200 -2.0614 -2.0477 -1.3965 -1.2938 -0.8538 -0.7866 -0.2454 -0.1695 0.3851 0.4660 0.7615 0.7956 1.5136 1.5971 1.8255 1.8412 2.1294 2.1716 2.4517 2.4769 2.7320 2.7527 2.9533 3.0141 3.1316 3.1421 3.3520 3.3658 3.5137 3.5333 7.9709 8.4516 9.6557 9.8521 10.6752 10.9258 11.6327 11.6463 11.8972 11.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3039-0.3746 ( 4075 PWs) bands (ev): -15.9179 -15.9150 -15.1642 -15.1602 -14.4974 -14.4906 -13.9947 -13.9914 -13.6406 -13.6372 -13.5004 -13.4969 -5.7526 -5.7467 -4.5388 -4.5265 -3.0161 -2.9655 -2.7294 -2.7248 -2.1038 -2.0914 -1.2675 -1.2057 -0.6326 -0.5686 -0.2803 -0.2376 0.3489 0.4316 0.5669 0.6127 1.2546 1.3716 1.8370 1.9022 2.2233 2.2622 2.4447 2.4651 2.8476 2.8642 3.0367 3.0489 3.1536 3.1660 3.3163 3.3293 3.5040 3.5175 7.9915 8.5101 9.7067 9.8887 10.7088 10.9001 11.5838 11.5979 11.8663 11.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3039-0.2012 ( 4085 PWs) bands (ev): -15.9475 -15.9445 -15.1289 -15.1230 -14.4609 -14.4606 -13.9480 -13.9436 -13.7301 -13.7204 -13.5079 -13.5015 -5.7083 -5.7048 -4.6068 -4.5939 -3.0285 -2.9976 -2.6847 -2.6507 -2.2238 -2.2120 -1.1936 -1.1096 -0.7432 -0.7191 -0.0046 0.0424 0.2993 0.3658 0.7334 0.7633 1.1283 1.2037 1.8410 1.9518 2.2726 2.3273 2.3629 2.3812 2.8261 2.8369 2.9731 2.9908 3.1116 3.1168 3.3574 3.3703 3.5308 3.5472 7.9396 8.4903 9.6516 9.8565 10.6306 10.8703 11.6187 11.6328 11.9057 11.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1886 0.0836 ( 4090 PWs) bands (ev): -15.9700 -15.9700 -15.0650 -15.0650 -14.4937 -14.4937 -13.9316 -13.9316 -13.7378 -13.7378 -13.5096 -13.5096 -5.6996 -5.6996 -4.6846 -4.6846 -3.0943 -3.0943 -2.5902 -2.5902 -2.1742 -2.1742 -0.9153 -0.9153 -0.6570 -0.6570 -0.0116 -0.0116 0.2376 0.2376 0.6680 0.6680 1.3149 1.3149 1.5736 1.5736 2.2573 2.2573 2.4833 2.4833 2.5586 2.5586 2.9887 2.9887 3.1584 3.1584 3.4314 3.4314 3.7656 3.7656 8.1378 8.1378 9.5903 9.5903 10.8356 10.8356 11.7533 11.7533 12.0304 12.0304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1886 0.2569 ( 4079 PWs) bands (ev): -15.9494 -15.9474 -15.0563 -15.0543 -14.6052 -14.5987 -13.9118 -13.9091 -13.7122 -13.7092 -13.4761 -13.4724 -5.8278 -5.8233 -4.4775 -4.4700 -2.9910 -2.9856 -2.6404 -2.6206 -2.2798 -2.2729 -1.1198 -1.0725 -0.6624 -0.5969 -0.0546 0.0350 0.2648 0.3505 0.5992 0.6047 1.1293 1.2011 1.7363 1.7898 2.2647 2.2789 2.3988 2.4087 2.7483 2.7816 2.9135 2.9280 3.1831 3.1950 3.4236 3.4275 3.6930 3.7169 8.1402 8.2087 9.6239 9.6428 10.8912 10.9562 11.6713 11.7368 11.9196 11.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1886-0.2632 ( 4080 PWs) bands (ev): -15.9253 -15.9253 -15.0425 -15.0425 -14.6991 -14.6991 -13.9042 -13.9042 -13.6887 -13.6887 -13.4345 -13.4345 -5.9243 -5.9243 -4.2774 -4.2774 -2.7961 -2.7961 -2.7394 -2.7394 -2.4060 -2.4060 -1.2525 -1.2525 -0.6121 -0.6121 0.0561 0.0561 0.2456 0.2456 0.5107 0.5107 1.1910 1.1910 1.9529 1.9529 2.2052 2.2052 2.3699 2.3699 2.6970 2.6970 3.1034 3.1034 3.2275 3.2275 3.4057 3.4057 3.6094 3.6094 8.2107 8.2107 9.6797 9.6797 11.0313 11.0313 11.6382 11.6382 11.8658 11.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3668 0.0557 ( 4089 PWs) bands (ev): -15.8861 -15.8841 -15.0619 -15.0611 -14.5286 -14.5228 -13.9758 -13.9723 -13.7691 -13.7613 -13.5320 -13.5254 -5.8725 -5.8643 -4.5003 -4.4940 -3.0840 -3.0575 -2.4683 -2.4370 -2.0556 -2.0395 -1.1294 -1.0116 -0.7756 -0.7382 -0.2117 -0.1071 0.3026 0.3654 0.6523 0.6837 1.1956 1.2217 1.5707 1.6533 2.2597 2.2983 2.4580 2.5004 2.5956 2.6167 2.9381 2.9545 3.1501 3.1548 3.4085 3.4270 3.7696 3.7966 8.0472 8.2632 9.6156 9.7201 10.6557 10.8171 11.8125 11.8743 12.0557 12.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3668 0.2291 ( 4077 PWs) bands (ev): -15.8837 -15.8796 -15.0384 -15.0363 -14.5827 -14.5776 -13.9550 -13.9547 -13.7585 -13.7565 -13.5349 -13.5295 -5.8398 -5.8360 -4.4714 -4.4630 -3.0677 -3.0419 -2.4393 -2.4146 -2.1634 -2.1557 -1.1915 -1.1403 -0.7308 -0.6917 -0.1533 -0.0649 0.2387 0.3163 0.5734 0.6354 1.0777 1.1195 1.8154 1.8939 2.1916 2.2651 2.4907 2.4964 2.7983 2.8406 2.9692 2.9779 3.0463 3.0639 3.3268 3.3428 3.7397 3.7910 8.0202 8.3370 9.6458 9.6802 10.7497 10.8779 11.6835 11.7061 12.0277 12.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3668-0.2911 ( 4085 PWs) bands (ev): -15.8490 -15.8460 -15.0404 -15.0394 -14.6886 -14.6840 -13.9667 -13.9640 -13.7157 -13.7134 -13.4845 -13.4788 -5.8931 -5.8890 -4.3719 -4.3603 -2.9993 -2.9675 -2.6070 -2.5887 -2.1265 -2.1086 -1.2885 -1.2400 -0.6448 -0.6025 -0.0600 -0.0012 0.1997 0.2643 0.5021 0.5157 1.2479 1.2720 1.7851 1.8109 2.1368 2.1860 2.3689 2.3927 2.7542 2.7645 3.0192 3.0487 3.1987 3.2054 3.3807 3.3843 3.6612 3.7146 8.0660 8.3619 9.6770 9.7434 10.8584 10.8966 11.6969 11.7099 11.9473 11.9921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3668-0.1177 ( 4089 PWs) bands (ev): -15.8517 -15.8507 -15.0693 -15.0667 -14.6387 -14.6316 -13.9751 -13.9741 -13.7250 -13.7202 -13.4837 -13.4766 -5.9247 -5.9161 -4.4049 -4.4002 -2.9713 -2.9389 -2.6826 -2.6532 -2.0129 -2.0040 -1.1684 -1.0707 -0.7935 -0.7070 -0.1375 -0.0432 0.3161 0.3791 0.5947 0.6122 1.3209 1.3807 1.5630 1.5787 2.0560 2.0991 2.3737 2.4058 2.7607 2.7827 2.9503 2.9763 3.1290 3.1425 3.4929 3.4986 3.7211 3.7430 8.0920 8.2858 9.6860 9.7410 10.7533 10.8362 11.8415 11.8920 11.9691 12.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5449 0.0279 ( 4089 PWs) bands (ev): -15.6541 -15.6519 -15.0780 -15.0750 -14.6828 -14.6793 -14.0403 -14.0348 -13.8020 -13.7936 -13.5556 -13.5504 -6.1764 -6.1697 -4.0630 -4.0587 -3.0119 -3.0010 -2.5321 -2.5195 -1.7411 -1.6934 -1.1452 -0.9896 -0.7043 -0.6360 -0.4192 -0.3137 0.0310 0.0946 0.6281 0.6442 1.0862 1.1001 1.5160 1.5542 1.9524 1.9640 2.4237 2.4527 2.8196 2.8415 2.9821 2.9923 3.1452 3.1512 3.5093 3.5392 3.8422 3.8822 7.9831 8.1927 9.7154 9.8827 10.6076 10.8313 11.9819 12.0383 12.2425 12.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5449 0.2012 ( 4093 PWs) bands (ev): -15.6773 -15.6727 -15.0238 -15.0232 -14.6926 -14.6917 -14.0305 -14.0264 -13.8074 -13.8025 -13.5903 -13.5843 -6.0283 -6.0226 -4.2479 -4.2339 -3.0622 -3.0598 -2.4600 -2.4419 -1.7130 -1.6741 -1.2549 -1.1607 -0.7077 -0.6127 -0.2575 -0.2085 -0.0023 0.0709 0.6379 0.6495 0.9408 0.9628 1.5351 1.5666 2.1865 2.2229 2.4967 2.5179 2.8264 2.8659 3.0017 3.0304 3.0602 3.0761 3.3676 3.3925 3.8607 3.9131 7.9485 8.2439 9.7082 9.8858 10.6034 10.8193 11.8742 11.8910 12.2311 12.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5449-0.3189 ( 4096 PWs) bands (ev): -15.6460 -15.6414 -15.0385 -15.0349 -14.7427 -14.7366 -14.0677 -14.0652 -13.7558 -13.7515 -13.5759 -13.5671 -5.9168 -5.9118 -4.4157 -4.3946 -3.0509 -3.0391 -2.5842 -2.5686 -1.5903 -1.5657 -1.2988 -1.2339 -0.5856 -0.4810 -0.2144 -0.1165 0.0810 0.1418 0.5225 0.5360 1.0967 1.1383 1.3668 1.3856 2.0594 2.0686 2.5457 2.5604 2.7660 2.7937 3.0795 3.0954 3.1587 3.1678 3.3310 3.3406 3.8149 3.8865 7.9841 8.2782 9.7459 9.8905 10.6268 10.7548 11.9164 11.9730 12.1479 12.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5449-0.1455 ( 4081 PWs) bands (ev): -15.6192 -15.6174 -15.0970 -15.0949 -14.7281 -14.7247 -14.0700 -14.0664 -13.7572 -13.7517 -13.5393 -13.5324 -6.0894 -6.0809 -4.1960 -4.1901 -2.9463 -2.9300 -2.7564 -2.7420 -1.5699 -1.5463 -1.1524 -1.0535 -0.6622 -0.5772 -0.3112 -0.2171 0.1239 0.1695 0.5597 0.5799 1.1656 1.1767 1.3858 1.4456 1.9145 1.9270 2.3095 2.3420 2.8073 2.8425 3.0495 3.0736 3.1552 3.1780 3.5358 3.5450 3.7951 3.8558 8.0142 8.2279 9.7521 9.8802 10.6399 10.7644 12.0454 12.0812 12.1827 12.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3458 0.1671 ( 4086 PWs) bands (ev): -15.4346 -15.4346 -15.1628 -15.1628 -14.8102 -14.8102 -14.0434 -14.0434 -13.8141 -13.8141 -13.5603 -13.5603 -6.3131 -6.3131 -3.7722 -3.7722 -2.9095 -2.9095 -2.8097 -2.8097 -1.4713 -1.4713 -0.8962 -0.8962 -0.5805 -0.5805 -0.4940 -0.4940 -0.1791 -0.1791 0.7268 0.7268 0.9697 0.9697 1.3818 1.3818 1.7981 1.7981 2.3354 2.3354 2.8775 2.8775 3.0329 3.0329 3.1874 3.1874 3.6380 3.6380 3.9346 3.9346 8.0187 8.0187 9.8033 9.8033 10.8324 10.8324 12.1171 12.1171 12.4434 12.4434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3458 0.3405 ( 4099 PWs) bands (ev): -15.4634 -15.4626 -15.1056 -15.1016 -14.8299 -14.8241 -14.0612 -14.0556 -13.7980 -13.7931 -13.5896 -13.5882 -6.1612 -6.1560 -4.0505 -4.0426 -3.0575 -3.0416 -2.6786 -2.6588 -1.3422 -1.3320 -1.0398 -1.0357 -0.5754 -0.4624 -0.4239 -0.2722 -0.1303 -0.0867 0.6870 0.7048 0.8026 0.8062 1.3252 1.3332 1.8953 1.9511 2.3191 2.3341 2.9339 2.9525 3.0897 3.1316 3.1417 3.1489 3.5115 3.5219 3.9452 3.9624 7.9950 8.0512 9.7853 9.8460 10.7680 10.7796 12.0946 12.0997 12.3481 12.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3458-0.1797 ( 4102 PWs) bands (ev): -15.4838 -15.4838 -15.0519 -15.0519 -14.8409 -14.8409 -14.0757 -14.0757 -13.7777 -13.7777 -13.6171 -13.6171 -5.9636 -5.9636 -4.3612 -4.3612 -3.0883 -3.0883 -2.5869 -2.5869 -1.2538 -1.2538 -1.1882 -1.1882 -0.4091 -0.4091 -0.2570 -0.2570 0.0620 0.0620 0.4630 0.4630 0.9619 0.9619 1.0835 1.0835 1.8499 1.8499 2.8035 2.8035 2.8466 2.8466 3.0776 3.0776 3.1112 3.1112 3.3630 3.3630 3.9763 3.9763 8.0304 8.0304 9.8307 9.8307 10.7223 10.7223 12.1012 12.1012 12.3021 12.3021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.2979 ev ! total energy = -225.22247567 Ry Harris-Foulkes estimate = -225.22247568 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.35834163 Ry hartree contribution = 84.02463540 Ry xc contribution = -56.95808871 Ry ewald contribution = -140.93068073 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 34 iterations Writing output data file BixBO2x3.save init_run : 11.78s CPU 21.61s WALL ( 1 calls) electrons : 728.78s CPU 739.56s WALL ( 1 calls) Called by init_run: wfcinit : 7.27s CPU 9.41s WALL ( 1 calls) potinit : 0.69s CPU 2.02s WALL ( 1 calls) Called by electrons: c_bands : 643.56s CPU 650.44s WALL ( 34 calls) sum_band : 81.69s CPU 83.47s WALL ( 34 calls) v_of_rho : 0.60s CPU 1.29s WALL ( 35 calls) v_h : 0.02s CPU 0.02s WALL ( 35 calls) v_xc : 0.56s CPU 0.92s WALL ( 35 calls) newd : 2.50s CPU 2.62s WALL ( 35 calls) mix_rho : 0.65s CPU 1.69s WALL ( 34 calls) Called by c_bands: init_us_2 : 0.94s CPU 1.64s WALL ( 5244 calls) cegterg : 628.97s CPU 635.39s WALL ( 2584 calls) Called by sum_band: sum_band:bec : 4.20s CPU 5.15s WALL ( 2584 calls) addusdens : 1.02s CPU 1.11s WALL ( 34 calls) Called by *egterg: h_psi : 345.93s CPU 352.21s WALL ( 8180 calls) s_psi : 24.93s CPU 25.01s WALL ( 8180 calls) g_psi : 0.58s CPU 0.67s WALL ( 5520 calls) cdiaghg : 141.35s CPU 141.22s WALL ( 8104 calls) cegterg:over : 55.02s CPU 53.71s WALL ( 5520 calls) cegterg:upda : 8.93s CPU 10.71s WALL ( 5520 calls) cegterg:last : 6.22s CPU 7.21s WALL ( 2808 calls) Called by h_psi: h_psi:vloc : 275.91s CPU 280.20s WALL ( 8180 calls) h_psi:vnl : 69.57s CPU 71.10s WALL ( 8180 calls) add_vuspsi : 19.90s CPU 22.84s WALL ( 8180 calls) General routines calbec : 68.06s CPU 65.93s WALL ( 10764 calls) fft : 1.71s CPU 2.46s WALL ( 1069 calls) ffts : 0.09s CPU 0.09s WALL ( 276 calls) fftw : 312.17s CPU 315.23s WALL ( 1943852 calls) interpolate : 0.25s CPU 0.28s WALL ( 276 calls) Parallel routines fft_scatter : 197.25s CPU 200.38s WALL ( 1945197 calls) PWSCF : 12m32.06s CPU 13m20.02s WALL This run was terminated on: 11:11:40 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=