Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:45: 3 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 52 15 3055 1341 221 Max 91 53 16 3058 1362 225 Sum 3269 1889 567 110041 48607 8031 bravais-lattice index = 14 lattice parameter (alat) = 11.2788 a.u. unit-cell volume = 1116.9712 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.278781 celldm(2)= 1.000000 celldm(3)= 0.937124 celldm(4)= 0.368444 celldm(5)= 0.368444 celldm(6)= -0.102616 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.102616 0.994721 0.000000 ) a(3) = ( 0.345277 0.382729 0.782626 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.103161 -0.491627 ) b(2) = ( 0.000000 1.005307 -0.491627 ) b(3) = ( 0.000000 0.000000 1.277750 ) PseudoPot. # 1 for O read from file: /users/gautes/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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2129583), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4259165), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6388748), wk = 0.0066667 k( 5) = ( 0.0000000 0.2010614 -0.0983254), wk = 0.0133333 k( 6) = ( 0.0000000 0.2010614 0.1146328), wk = 0.0133333 k( 7) = ( 0.0000000 0.2010614 0.3275911), wk = 0.0133333 k( 8) = ( 0.0000000 0.2010614 -0.7372002), wk = 0.0133333 k( 9) = ( 0.0000000 0.2010614 -0.5242420), wk = 0.0133333 k( 10) = ( 0.0000000 0.2010614 -0.3112837), wk = 0.0133333 k( 11) = ( 0.0000000 0.4021228 -0.1966508), wk = 0.0133333 k( 12) = ( 0.0000000 0.4021228 0.0163074), wk = 0.0133333 k( 13) = ( 0.0000000 0.4021228 0.2292657), wk = 0.0133333 k( 14) = ( 0.0000000 0.4021228 -0.8355257), wk = 0.0133333 k( 15) = ( 0.0000000 0.4021228 -0.6225674), wk = 0.0133333 k( 16) = ( 0.0000000 0.4021228 -0.4096091), wk = 0.0133333 k( 17) = ( 0.2000000 0.0206322 -0.0983254), wk = 0.0133333 k( 18) = ( 0.2000000 0.0206322 0.1146328), wk = 0.0133333 k( 19) = ( 0.2000000 0.0206322 0.3275911), wk = 0.0133333 k( 20) = ( 0.2000000 0.0206322 -0.7372002), wk = 0.0133333 k( 21) = ( 0.2000000 0.0206322 -0.5242420), wk = 0.0133333 k( 22) = ( 0.2000000 0.0206322 -0.3112837), wk = 0.0133333 k( 23) = ( 0.2000000 0.2216936 -0.1966508), wk = 0.0133333 k( 24) = ( 0.2000000 0.2216936 0.0163074), wk = 0.0133333 k( 25) = ( 0.2000000 0.2216936 0.2292657), wk = 0.0133333 k( 26) = ( 0.2000000 0.2216936 -0.8355257), wk = 0.0133333 k( 27) = ( 0.2000000 0.2216936 -0.6225674), wk = 0.0133333 k( 28) = ( 0.2000000 0.2216936 -0.4096091), wk = 0.0133333 k( 29) = ( 0.2000000 0.4227550 -0.2949763), wk = 0.0133333 k( 30) = ( 0.2000000 0.4227550 -0.0820180), wk = 0.0133333 k( 31) = ( 0.2000000 0.4227550 0.1309403), wk = 0.0133333 k( 32) = ( 0.2000000 0.4227550 -0.9338511), wk = 0.0133333 k( 33) = ( 0.2000000 0.4227550 -0.7208928), wk = 0.0133333 k( 34) = ( 0.2000000 0.4227550 -0.5079345), wk = 0.0133333 k( 35) = ( 0.2000000 -0.3814906 0.0983254), wk = 0.0133333 k( 36) = ( 0.2000000 -0.3814906 0.3112837), wk = 0.0133333 k( 37) = ( 0.2000000 -0.3814906 0.5242420), wk = 0.0133333 k( 38) = ( 0.2000000 -0.3814906 -0.5405494), wk = 0.0133333 k( 39) = ( 0.2000000 -0.3814906 -0.3275911), wk = 0.0133333 k( 40) = ( 0.2000000 -0.3814906 -0.1146328), wk = 0.0133333 k( 41) = ( 0.2000000 -0.1804292 -0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.1804292 0.2129583), wk = 0.0133333 k( 43) = ( 0.2000000 -0.1804292 0.4259165), wk = 0.0133333 k( 44) = ( 0.2000000 -0.1804292 -0.6388748), wk = 0.0133333 k( 45) = ( 0.2000000 -0.1804292 -0.4259165), wk = 0.0133333 k( 46) = ( 0.2000000 -0.1804292 -0.2129583), wk = 0.0133333 k( 47) = ( 0.4000000 0.0412644 -0.1966508), wk = 0.0133333 k( 48) = ( 0.4000000 0.0412644 0.0163074), wk = 0.0133333 k( 49) = ( 0.4000000 0.0412644 0.2292657), wk = 0.0133333 k( 50) = ( 0.4000000 0.0412644 -0.8355257), wk = 0.0133333 k( 51) = ( 0.4000000 0.0412644 -0.6225674), wk = 0.0133333 k( 52) = ( 0.4000000 0.0412644 -0.4096091), wk = 0.0133333 k( 53) = ( 0.4000000 0.2423258 -0.2949763), wk = 0.0133333 k( 54) = ( 0.4000000 0.2423258 -0.0820180), wk = 0.0133333 k( 55) = ( 0.4000000 0.2423258 0.1309403), wk = 0.0133333 k( 56) = ( 0.4000000 0.2423258 -0.9338511), wk = 0.0133333 k( 57) = ( 0.4000000 0.2423258 -0.7208928), wk = 0.0133333 k( 58) = ( 0.4000000 0.2423258 -0.5079345), wk = 0.0133333 k( 59) = ( 0.4000000 0.4433872 -0.3933017), wk = 0.0133333 k( 60) = ( 0.4000000 0.4433872 -0.1803434), wk = 0.0133333 k( 61) = ( 0.4000000 0.4433872 0.0326149), wk = 0.0133333 k( 62) = ( 0.4000000 0.4433872 -1.0321765), wk = 0.0133333 k( 63) = ( 0.4000000 0.4433872 -0.8192182), wk = 0.0133333 k( 64) = ( 0.4000000 0.4433872 -0.6062600), wk = 0.0133333 k( 65) = ( 0.4000000 -0.3608584 0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.3608584 0.2129583), wk = 0.0133333 k( 67) = ( 0.4000000 -0.3608584 0.4259165), wk = 0.0133333 k( 68) = ( 0.4000000 -0.3608584 -0.6388748), wk = 0.0133333 k( 69) = ( 0.4000000 -0.3608584 -0.4259165), wk = 0.0133333 k( 70) = ( 0.4000000 -0.3608584 -0.2129583), wk = 0.0133333 k( 71) = ( 0.4000000 -0.1597970 -0.0983254), wk = 0.0133333 k( 72) = ( 0.4000000 -0.1597970 0.1146328), wk = 0.0133333 k( 73) = ( 0.4000000 -0.1597970 0.3275911), wk = 0.0133333 k( 74) = ( 0.4000000 -0.1597970 -0.7372002), wk = 0.0133333 k( 75) = ( 0.4000000 -0.1597970 -0.5242420), wk = 0.0133333 k( 76) = ( 0.4000000 -0.1597970 -0.3112837), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 51) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 52) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 57) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 58) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 63) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 64) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 110041 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 48607 G-vectors FFT dimensions: ( 50, 50, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 348, 62) NL pseudopotentials 0.51 Mb ( 174, 192) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3057) G-vector shells 0.02 Mb ( 2948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 348, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.95313, renormalised to 52.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 22.8 secs total energy = -286.63939903 Ry Harris-Foulkes estimate = -288.65903876 Ry estimated scf accuracy < 2.59129832 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 4.1 total cpu time spent up to now is 42.9 secs total energy = -286.82105736 Ry Harris-Foulkes estimate = -289.56246652 Ry estimated scf accuracy < 6.77439086 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 4.0 negative rho (up, down): 2.372E-04 0.000E+00 total cpu time spent up to now is 60.8 secs total energy = -288.10431689 Ry Harris-Foulkes estimate = -288.11968591 Ry estimated scf accuracy < 0.04601950 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 3.3 negative rho (up, down): 5.796E-03 0.000E+00 total cpu time spent up to now is 77.4 secs total energy = -288.11368171 Ry Harris-Foulkes estimate = -288.11518079 Ry estimated scf accuracy < 0.00735503 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 4.2 negative rho (up, down): 1.414E-02 0.000E+00 total cpu time spent up to now is 97.0 secs total energy = -288.11754362 Ry Harris-Foulkes estimate = -288.11686776 Ry estimated scf accuracy < 0.00145585 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 3.1 negative rho (up, down): 1.672E-03 0.000E+00 total cpu time spent up to now is 113.2 secs total energy = -288.11287249 Ry Harris-Foulkes estimate = -288.11823711 Ry estimated scf accuracy < 0.00075169 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.0 total cpu time spent up to now is 130.2 secs total energy = -288.11035787 Ry Harris-Foulkes estimate = -288.11508504 Ry estimated scf accuracy < 0.00039464 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-07, avg # of iterations = 3.2 total cpu time spent up to now is 149.0 secs total energy = -288.11293868 Ry Harris-Foulkes estimate = -288.11305586 Ry estimated scf accuracy < 0.00014899 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 2.9 total cpu time spent up to now is 164.3 secs total energy = -288.11314021 Ry Harris-Foulkes estimate = -288.11307795 Ry estimated scf accuracy < 0.00008557 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 176.9 secs total energy = -288.11252861 Ry Harris-Foulkes estimate = -288.11314446 Ry estimated scf accuracy < 0.00008721 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 194.0 secs total energy = -288.11281571 Ry Harris-Foulkes estimate = -288.11290121 Ry estimated scf accuracy < 0.00009059 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 207.8 secs total energy = -288.11230943 Ry Harris-Foulkes estimate = -288.11283484 Ry estimated scf accuracy < 0.00007530 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.7 negative rho (up, down): 7.690E-06 0.000E+00 total cpu time spent up to now is 223.6 secs total energy = -288.11245778 Ry Harris-Foulkes estimate = -288.11249537 Ry estimated scf accuracy < 0.00006497 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 236.6 secs total energy = -288.11259841 Ry Harris-Foulkes estimate = -288.11246234 Ry estimated scf accuracy < 0.00006248 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.0 negative rho (up, down): 1.608E-03 0.000E+00 total cpu time spent up to now is 250.8 secs total energy = -288.11127324 Ry Harris-Foulkes estimate = -288.11262537 Ry estimated scf accuracy < 0.00006764 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.0 negative rho (up, down): 1.349E-03 0.000E+00 total cpu time spent up to now is 269.8 secs total energy = -288.11211399 Ry Harris-Foulkes estimate = -288.11201995 Ry estimated scf accuracy < 0.00004782 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 2.0 negative rho (up, down): 1.268E-03 0.000E+00 total cpu time spent up to now is 283.3 secs total energy = -288.11214214 Ry Harris-Foulkes estimate = -288.11212179 Ry estimated scf accuracy < 0.00004859 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 1.0 negative rho (up, down): 1.097E-03 0.000E+00 total cpu time spent up to now is 294.7 secs total energy = -288.11217748 Ry Harris-Foulkes estimate = -288.11214286 Ry estimated scf accuracy < 0.00004871 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 2.0 negative rho (up, down): 1.088E-03 0.000E+00 total cpu time spent up to now is 307.5 secs total energy = -288.11217619 Ry Harris-Foulkes estimate = -288.11218099 Ry estimated scf accuracy < 0.00005020 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 2.6 negative rho (up, down): 1.096E-03 0.000E+00 total cpu time spent up to now is 322.6 secs total energy = -288.11226885 Ry Harris-Foulkes estimate = -288.11223719 Ry estimated scf accuracy < 0.00005193 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 1.5 negative rho (up, down): 8.248E-04 0.000E+00 total cpu time spent up to now is 334.3 secs total energy = -288.11221927 Ry Harris-Foulkes estimate = -288.11227036 Ry estimated scf accuracy < 0.00005218 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 2.0 negative rho (up, down): 4.349E-03 0.000E+00 total cpu time spent up to now is 348.2 secs total energy = -288.11096519 Ry Harris-Foulkes estimate = -288.11223076 Ry estimated scf accuracy < 0.00005260 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 3.1 negative rho (up, down): 7.583E-02 0.000E+00 total cpu time spent up to now is 367.7 secs total energy = -288.09666818 Ry Harris-Foulkes estimate = -288.11156433 Ry estimated scf accuracy < 0.00004116 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.92E-08, avg # of iterations = 5.4 negative rho (up, down): 1.040E-02 0.000E+00 total cpu time spent up to now is 394.5 secs total energy = -288.09570075 Ry Harris-Foulkes estimate = -288.11258499 Ry estimated scf accuracy < 0.00087267 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-08, avg # of iterations = 4.3 negative rho (up, down): 1.298E-02 0.000E+00 total cpu time spent up to now is 419.6 secs total energy = -288.11097850 Ry Harris-Foulkes estimate = -288.11081062 Ry estimated scf accuracy < 0.00002430 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-08, avg # of iterations = 3.2 negative rho (up, down): 2.126E-02 0.000E+00 total cpu time spent up to now is 437.5 secs total energy = -288.11060790 Ry Harris-Foulkes estimate = -288.11105237 Ry estimated scf accuracy < 0.00001566 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.7 negative rho (up, down): 2.452E-02 0.000E+00 total cpu time spent up to now is 458.1 secs total energy = -288.11082062 Ry Harris-Foulkes estimate = -288.11087818 Ry estimated scf accuracy < 0.00000313 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 3.0 negative rho (up, down): 2.360E-02 0.000E+00 total cpu time spent up to now is 476.6 secs total energy = -288.11086680 Ry Harris-Foulkes estimate = -288.11085748 Ry estimated scf accuracy < 0.00000087 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 negative rho (up, down): 2.478E-02 0.000E+00 total cpu time spent up to now is 494.3 secs total energy = -288.11085409 Ry Harris-Foulkes estimate = -288.11086982 Ry estimated scf accuracy < 0.00000132 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 negative rho (up, down): 2.712E-02 0.000E+00 total cpu time spent up to now is 512.9 secs total energy = -288.11083689 Ry Harris-Foulkes estimate = -288.11086135 Ry estimated scf accuracy < 0.00000055 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 2.652E-02 0.000E+00 total cpu time spent up to now is 534.5 secs total energy = -288.11085623 Ry Harris-Foulkes estimate = -288.11085555 Ry estimated scf accuracy < 0.00000001 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 4.0 negative rho (up, down): 2.628E-02 0.000E+00 total cpu time spent up to now is 557.2 secs total energy = -288.11085763 Ry Harris-Foulkes estimate = -288.11085752 Ry estimated scf accuracy < 0.00000005 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 4.0 negative rho (up, down): 2.728E-02 0.000E+00 total cpu time spent up to now is 578.4 secs total energy = -288.11085391 Ry Harris-Foulkes estimate = -288.11085789 Ry estimated scf accuracy < 0.00000008 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 4.1 negative rho (up, down): 2.797E-02 0.000E+00 total cpu time spent up to now is 601.2 secs total energy = -288.11085634 Ry Harris-Foulkes estimate = -288.11085717 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 4.0 negative rho (up, down): 2.720E-02 0.000E+00 total cpu time spent up to now is 624.0 secs total energy = -288.11085525 Ry Harris-Foulkes estimate = -288.11085790 Ry estimated scf accuracy < 0.00000010 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 4.1 negative rho (up, down): 2.725E-02 0.000E+00 total cpu time spent up to now is 646.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6107 PWs) bands (ev): -20.6047 -20.6047 -20.5045 -20.5045 -13.6306 -13.6306 -12.2607 -12.2607 -12.0223 -12.0223 -11.6600 -11.6600 -5.4960 -5.4960 -5.1910 -5.1910 -4.7084 -4.7084 -4.6323 -4.6323 -4.3829 -4.3829 -4.2252 -4.2252 -3.7823 -3.7823 -1.3782 -1.3782 -0.1337 -0.1337 1.0510 1.0510 1.2310 1.2310 1.5286 1.5286 1.6002 1.6002 3.1105 3.1105 3.4123 3.4123 3.4889 3.4889 3.5234 3.5234 3.6896 3.6896 3.7737 3.7737 5.1093 5.1093 9.3781 9.3781 9.4004 9.4004 10.4593 10.4594 10.5308 10.5308 10.6071 10.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2130 ( 6105 PWs) bands (ev): -20.5978 -20.5978 -20.5110 -20.5110 -13.5695 -13.5695 -12.4028 -12.4028 -11.9790 -11.9790 -11.6548 -11.6548 -5.4760 -5.4760 -5.2330 -5.2330 -4.6751 -4.6751 -4.6180 -4.6180 -4.3826 -4.3826 -4.2638 -4.2638 -3.5913 -3.5913 -1.5108 -1.5108 -0.0573 -0.0573 0.8806 0.8806 1.0253 1.0253 1.7341 1.7341 1.8507 1.8507 2.8785 2.8785 3.4125 3.4125 3.4740 3.4740 3.5328 3.5328 3.5789 3.5789 4.0187 4.0187 4.9949 4.9949 9.3287 9.3287 9.4888 9.4888 9.9955 9.9955 10.3355 10.3355 10.8006 10.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4259 ( 6077 PWs) bands (ev): -20.5790 -20.5790 -20.5289 -20.5289 -13.3857 -13.3857 -12.7292 -12.7292 -11.8734 -11.8734 -11.6796 -11.6796 -5.4318 -5.4318 -5.3135 -5.3135 -4.6199 -4.6199 -4.5875 -4.5875 -4.3711 -4.3711 -4.3128 -4.3128 -3.1400 -3.1400 -1.9462 -1.9462 0.2352 0.2352 0.7127 0.7127 0.8433 0.8433 1.5456 1.5456 2.2382 2.2382 2.9501 2.9501 3.2991 3.2991 3.4277 3.4277 3.6211 3.6211 3.6976 3.6976 3.9704 3.9704 4.7091 4.7091 9.3913 9.3913 9.6776 9.6776 9.9059 9.9059 10.2121 10.2121 11.1528 11.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6389 ( 6066 PWs) bands (ev): -20.5537 -20.5537 -20.5537 -20.5537 -13.0901 -13.0901 -13.0900 -13.0900 -11.7586 -11.7586 -11.7584 -11.7584 -5.3808 -5.3808 -5.3808 -5.3808 -4.5901 -4.5901 -4.5901 -4.5901 -4.3376 -4.3376 -4.3376 -4.3376 -2.5596 -2.5596 -2.5595 -2.5595 0.6205 0.6205 0.6205 0.6205 0.9500 0.9500 0.9501 0.9501 2.7603 2.7603 2.7603 2.7603 3.4048 3.4048 3.4048 3.4048 3.5845 3.5845 3.5845 3.5845 4.3031 4.3031 4.3032 4.3032 9.6629 9.6629 9.6629 9.6629 9.9485 9.9485 9.9485 9.9485 11.2092 11.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.0983 ( 6084 PWs) bands (ev): -20.5984 -20.5984 -20.5100 -20.5100 -13.6408 -13.6408 -12.2598 -12.2598 -12.0154 -12.0154 -11.6644 -11.6644 -5.4702 -5.4702 -5.2074 -5.2074 -4.6892 -4.6892 -4.5903 -4.5903 -4.3667 -4.3667 -4.2735 -4.2735 -3.8154 -3.8154 -1.3638 -1.3638 -0.1418 -0.1418 0.9949 0.9949 1.2305 1.2305 1.4468 1.4468 1.8376 1.8376 3.0923 3.0923 3.3961 3.3961 3.4522 3.4522 3.5267 3.5267 3.6274 3.6274 3.8962 3.8962 5.1355 5.1355 8.6825 8.6825 9.3466 9.3466 10.1100 10.1100 10.4524 10.4524 10.6531 10.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.1146 ( 6092 PWs) bands (ev): -20.5978 -20.5978 -20.5105 -20.5105 -13.5651 -13.5651 -12.4072 -12.4072 -11.9912 -11.9912 -11.6506 -11.6506 -5.4800 -5.4800 -5.2153 -5.2153 -4.6921 -4.6921 -4.6123 -4.6123 -4.3783 -4.3783 -4.2279 -4.2279 -3.6116 -3.6116 -1.5803 -1.5803 -0.0190 -0.0190 0.9752 0.9752 1.0449 1.0449 1.6696 1.6696 1.9805 1.9805 2.8738 2.8738 3.3001 3.3001 3.3932 3.3932 3.5197 3.5197 3.6506 3.6506 3.9901 3.9901 5.0798 5.0798 8.8575 8.8575 9.4852 9.4852 9.7327 9.7327 10.3853 10.3853 10.6329 10.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.3276 ( 6077 PWs) bands (ev): -20.5853 -20.5853 -20.5224 -20.5224 -13.3745 -13.3745 -12.7254 -12.7254 -11.8911 -11.8911 -11.6879 -11.6879 -5.4487 -5.4487 -5.2811 -5.2811 -4.6558 -4.6558 -4.5813 -4.5813 -4.3911 -4.3911 -4.2545 -4.2545 -3.1263 -3.1263 -2.0013 -2.0013 0.2520 0.2520 0.7930 0.7930 0.9006 0.9006 1.5847 1.5847 2.1586 2.1586 2.9959 2.9959 3.2019 3.2019 3.4406 3.4406 3.5914 3.5914 3.6325 3.6325 3.9595 3.9595 4.8096 4.8096 8.9596 8.9596 9.3109 9.3109 10.0934 10.0934 10.4362 10.4362 10.7822 10.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.7372 ( 6072 PWs) bands (ev): -20.5650 -20.5650 -20.5421 -20.5421 -13.0906 -13.0906 -13.0810 -13.0810 -11.7743 -11.7743 -11.7615 -11.7615 -5.4021 -5.4021 -5.3422 -5.3422 -4.6297 -4.6297 -4.5421 -4.5421 -4.3864 -4.3864 -4.2886 -4.2886 -2.6156 -2.6156 -2.5301 -2.5301 0.6035 0.6035 0.7093 0.7093 0.8985 0.8985 1.0522 1.0522 2.6998 2.6998 2.7696 2.7696 3.2379 3.2379 3.4824 3.4824 3.5732 3.5732 3.6472 3.6472 4.2157 4.2157 4.4213 4.4213 9.0051 9.0051 9.4207 9.4207 10.0283 10.0283 10.3038 10.3038 11.0510 11.0510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.5242 ( 6081 PWs) bands (ev): -20.5671 -20.5671 -20.5401 -20.5401 -13.3925 -13.3925 -12.7344 -12.7344 -11.8754 -11.8754 -11.6714 -11.6714 -5.4057 -5.4057 -5.3263 -5.3263 -4.6385 -4.6385 -4.5216 -4.5216 -4.3868 -4.3868 -4.3051 -4.3051 -3.2012 -3.2012 -1.9578 -1.9578 0.2731 0.2731 0.7674 0.7674 0.8334 0.8334 1.5010 1.5010 2.2619 2.2619 3.0160 3.0160 3.2768 3.2768 3.4485 3.4485 3.6091 3.6091 3.6922 3.6922 4.0452 4.0452 4.6681 4.6681 8.8417 8.8417 9.4929 9.4929 9.8836 9.8836 10.3423 10.3423 10.9592 10.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.3113 ( 6084 PWs) bands (ev): -20.5870 -20.5870 -20.5209 -20.5209 -13.5852 -13.5852 -12.4043 -12.4043 -11.9661 -11.9661 -11.6560 -11.6560 -5.4373 -5.4373 -5.2634 -5.2634 -4.6594 -4.6594 -4.5413 -4.5413 -4.3797 -4.3797 -4.3213 -4.3213 -3.6382 -3.6382 -1.4830 -1.4830 -0.0786 -0.0786 0.8046 0.8046 1.0600 1.0600 1.6846 1.6846 1.9735 1.9735 2.9702 2.9702 3.3719 3.3719 3.4533 3.4533 3.4775 3.4775 3.7153 3.7153 4.0351 4.0351 4.9768 4.9768 8.6256 8.6256 9.3820 9.3820 10.0540 10.0540 10.3581 10.3581 10.8775 10.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.1967 ( 6085 PWs) bands (ev): -20.5861 -20.5861 -20.5211 -20.5211 -13.6572 -13.6572 -12.2584 -12.2584 -12.0041 -12.0041 -11.6716 -11.6716 -5.4279 -5.4279 -5.2399 -5.2399 -4.6768 -4.6768 -4.4765 -4.4765 -4.3848 -4.3848 -4.3266 -4.3266 -3.8579 -3.8579 -1.3533 -1.3533 -0.1788 -0.1788 0.9226 0.9226 1.2320 1.2320 1.4459 1.4459 2.1185 2.1185 3.0525 3.0525 3.3212 3.3212 3.3532 3.3532 3.5624 3.5624 3.6931 3.6931 4.0108 4.0108 5.1582 5.1582 8.0306 8.0306 9.1329 9.1329 9.7932 9.7932 10.2674 10.2674 10.6201 10.6201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.0163 ( 6088 PWs) bands (ev): -20.5872 -20.5872 -20.5200 -20.5200 -13.5782 -13.5782 -12.4113 -12.4113 -11.9858 -11.9858 -11.6494 -11.6494 -5.4446 -5.4446 -5.2317 -5.2317 -4.6854 -4.6854 -4.5248 -4.5248 -4.3710 -4.3710 -4.2815 -4.2815 -3.6697 -3.6697 -1.5896 -1.5896 -0.0069 -0.0069 0.9355 0.9355 1.0876 1.0876 1.6504 1.6504 2.1171 2.1171 3.0127 3.0127 3.1800 3.1800 3.3352 3.3352 3.5712 3.5712 3.6871 3.6871 3.9837 3.9837 5.1181 5.1181 8.2246 8.2246 9.1323 9.1323 9.6273 9.6273 10.2955 10.2955 10.6729 10.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.2293 ( 6078 PWs) bands (ev): -20.5812 -20.5812 -20.5256 -20.5256 -13.3743 -13.3743 -12.7284 -12.7284 -11.9045 -11.9045 -11.6847 -11.6847 -5.4387 -5.4387 -5.2672 -5.2672 -4.6746 -4.6746 -4.5398 -4.5398 -4.3923 -4.3923 -4.2341 -4.2341 -3.1777 -3.1777 -2.0428 -2.0428 0.2927 0.2927 0.8389 0.8389 0.9945 0.9945 1.5669 1.5669 2.1345 2.1345 3.0537 3.0537 3.2199 3.2199 3.3523 3.3523 3.5636 3.5636 3.6447 3.6447 4.0018 4.0018 4.8553 4.8553 8.3821 8.3821 8.9956 8.9956 9.9654 9.9654 10.4108 10.4108 10.7871 10.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.8355 ( 6061 PWs) bands (ev): -20.5718 -20.5718 -20.5347 -20.5347 -13.0914 -13.0914 -13.0660 -13.0660 -11.7876 -11.7876 -11.7790 -11.7790 -5.4138 -5.4138 -5.3058 -5.3058 -4.6604 -4.6604 -4.5129 -4.5129 -4.4055 -4.4055 -4.2433 -4.2433 -2.6835 -2.6835 -2.5065 -2.5065 0.6110 0.6110 0.8162 0.8162 0.9298 0.9298 1.0611 1.0611 2.6415 2.6415 2.7448 2.7448 3.2804 3.2804 3.4183 3.4183 3.5828 3.5828 3.6385 3.6385 4.2200 4.2200 4.4839 4.4839 8.4262 8.4262 8.9817 8.9817 10.2254 10.2254 10.4955 10.4955 10.7652 10.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.6226 ( 6086 PWs) bands (ev): -20.5698 -20.5698 -20.5367 -20.5367 -13.3855 -13.3855 -12.7340 -12.7340 -11.8947 -11.8947 -11.6746 -11.6746 -5.4126 -5.4126 -5.2931 -5.2931 -4.6614 -4.6614 -4.4842 -4.4842 -4.4089 -4.4089 -4.2733 -4.2733 -3.2206 -3.2206 -2.0171 -2.0171 0.3108 0.3108 0.8310 0.8310 0.9441 0.9441 1.5177 1.5177 2.2097 2.2097 3.0061 3.0061 3.1936 3.1936 3.4812 3.4812 3.6027 3.6027 3.6540 3.6540 4.0592 4.0592 4.7498 4.7498 8.3525 8.3525 9.0854 9.0854 9.8040 9.8040 10.2986 10.2986 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.4096 ( 6064 PWs) bands (ev): -20.5785 -20.5785 -20.5283 -20.5283 -13.5907 -13.5907 -12.4096 -12.4096 -11.9701 -11.9701 -11.6527 -11.6527 -5.4162 -5.4162 -5.2664 -5.2664 -4.6684 -4.6684 -4.4372 -4.4372 -4.4248 -4.4248 -4.3205 -4.3205 -3.6839 -3.6839 -1.5363 -1.5363 -0.0531 -0.0531 0.8462 0.8462 1.0890 1.0890 1.6530 1.6530 2.1143 2.1143 3.0469 3.0469 3.2567 3.2567 3.3693 3.3693 3.5725 3.5725 3.7057 3.7057 4.0300 4.0300 5.0343 5.0343 8.1164 8.1164 9.1249 9.1249 9.7975 9.7975 10.1511 10.1511 10.8300 10.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0206-0.0983 ( 6084 PWs) bands (ev): -20.5984 -20.5984 -20.5100 -20.5100 -13.6408 -13.6408 -12.2598 -12.2598 -12.0154 -12.0154 -11.6644 -11.6644 -5.4702 -5.4702 -5.2074 -5.2074 -4.6892 -4.6892 -4.5903 -4.5903 -4.3667 -4.3667 -4.2735 -4.2735 -3.8154 -3.8154 -1.3638 -1.3638 -0.1418 -0.1418 0.9949 0.9949 1.2305 1.2305 1.4468 1.4468 1.8376 1.8376 3.0923 3.0923 3.3961 3.3961 3.4522 3.4522 3.5267 3.5267 3.6274 3.6274 3.8962 3.8962 5.1355 5.1355 8.6826 8.6826 9.3465 9.3465 10.1100 10.1100 10.4524 10.4524 10.6531 10.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0206 0.1146 ( 6092 PWs) bands (ev): -20.5978 -20.5978 -20.5105 -20.5105 -13.5651 -13.5651 -12.4072 -12.4072 -11.9912 -11.9912 -11.6506 -11.6506 -5.4800 -5.4800 -5.2153 -5.2153 -4.6921 -4.6921 -4.6123 -4.6123 -4.3783 -4.3783 -4.2279 -4.2279 -3.6116 -3.6116 -1.5803 -1.5803 -0.0190 -0.0190 0.9752 0.9752 1.0449 1.0449 1.6696 1.6696 1.9805 1.9805 2.8738 2.8738 3.3001 3.3001 3.3932 3.3932 3.5197 3.5197 3.6506 3.6506 3.9901 3.9901 5.0798 5.0798 8.8576 8.8576 9.4852 9.4852 9.7327 9.7327 10.3853 10.3853 10.6328 10.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0206 0.3276 ( 6077 PWs) bands (ev): -20.5853 -20.5853 -20.5224 -20.5224 -13.3745 -13.3745 -12.7254 -12.7254 -11.8911 -11.8911 -11.6879 -11.6879 -5.4487 -5.4487 -5.2811 -5.2811 -4.6558 -4.6558 -4.5813 -4.5813 -4.3911 -4.3911 -4.2545 -4.2545 -3.1263 -3.1263 -2.0013 -2.0013 0.2520 0.2520 0.7930 0.7930 0.9006 0.9006 1.5847 1.5847 2.1586 2.1586 2.9958 2.9958 3.2019 3.2019 3.4406 3.4406 3.5915 3.5915 3.6325 3.6325 3.9595 3.9595 4.8096 4.8096 8.9596 8.9596 9.3109 9.3109 10.0934 10.0934 10.4362 10.4362 10.7821 10.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0206-0.7372 ( 6072 PWs) bands (ev): -20.5650 -20.5650 -20.5421 -20.5421 -13.0907 -13.0907 -13.0808 -13.0808 -11.7743 -11.7743 -11.7615 -11.7615 -5.4021 -5.4021 -5.3422 -5.3422 -4.6297 -4.6297 -4.5421 -4.5421 -4.3864 -4.3864 -4.2885 -4.2885 -2.6156 -2.6156 -2.5301 -2.5301 0.6035 0.6035 0.7094 0.7094 0.8985 0.8985 1.0522 1.0522 2.6997 2.6997 2.7696 2.7696 3.2379 3.2379 3.4824 3.4824 3.5732 3.5732 3.6472 3.6472 4.2157 4.2157 4.4213 4.4213 9.0051 9.0051 9.4207 9.4207 10.0283 10.0283 10.3038 10.3038 11.0510 11.0510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0206-0.5242 ( 6081 PWs) bands (ev): -20.5671 -20.5671 -20.5401 -20.5401 -13.3925 -13.3925 -12.7344 -12.7344 -11.8754 -11.8754 -11.6714 -11.6714 -5.4057 -5.4057 -5.3263 -5.3263 -4.6385 -4.6385 -4.5216 -4.5216 -4.3868 -4.3868 -4.3051 -4.3051 -3.2012 -3.2012 -1.9578 -1.9578 0.2731 0.2731 0.7674 0.7674 0.8334 0.8334 1.5010 1.5010 2.2619 2.2619 3.0160 3.0160 3.2768 3.2768 3.4485 3.4485 3.6091 3.6091 3.6922 3.6922 4.0452 4.0452 4.6681 4.6681 8.8417 8.8417 9.4929 9.4929 9.8836 9.8836 10.3423 10.3423 10.9593 10.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0206-0.3113 ( 6084 PWs) bands (ev): -20.5870 -20.5870 -20.5209 -20.5209 -13.5852 -13.5852 -12.4043 -12.4043 -11.9661 -11.9661 -11.6560 -11.6560 -5.4373 -5.4373 -5.2634 -5.2634 -4.6594 -4.6594 -4.5413 -4.5413 -4.3797 -4.3797 -4.3213 -4.3213 -3.6382 -3.6382 -1.4830 -1.4830 -0.0786 -0.0786 0.8046 0.8046 1.0600 1.0600 1.6846 1.6846 1.9735 1.9735 2.9702 2.9702 3.3718 3.3718 3.4533 3.4533 3.4776 3.4776 3.7153 3.7153 4.0351 4.0351 4.9768 4.9768 8.6257 8.6257 9.3820 9.3820 10.0540 10.0540 10.3582 10.3582 10.8775 10.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2217-0.1967 ( 6090 PWs) bands (ev): -20.5901 -20.5901 -20.5174 -20.5174 -13.6557 -13.6557 -12.2567 -12.2567 -12.0011 -12.0011 -11.6722 -11.6722 -5.4290 -5.4290 -5.2430 -5.2430 -4.6444 -4.6444 -4.5423 -4.5423 -4.3822 -4.3822 -4.3388 -4.3388 -3.8285 -3.8285 -1.3351 -1.3351 -0.1770 -0.1770 0.9253 0.9253 1.2373 1.2373 1.5543 1.5543 1.9093 1.9093 3.0992 3.0992 3.2853 3.2853 3.3527 3.3527 3.5650 3.5650 3.6873 3.6873 3.9889 3.9889 5.1441 5.1441 8.4335 8.4335 8.9239 8.9239 10.1899 10.1899 10.3240 10.3240 10.6130 10.6130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2217 0.0163 ( 6082 PWs) bands (ev): -20.5947 -20.5947 -20.5130 -20.5130 -13.5748 -13.5748 -12.4077 -12.4077 -11.9819 -11.9819 -11.6537 -11.6537 -5.4604 -5.4604 -5.2224 -5.2224 -4.6598 -4.6598 -4.6039 -4.6039 -4.3599 -4.3599 -4.2758 -4.2758 -3.6447 -3.6447 -1.5759 -1.5759 -0.0046 -0.0046 1.0129 1.0129 1.0444 1.0444 1.6885 1.6885 2.0522 2.0522 2.8790 2.8790 3.1805 3.1805 3.3305 3.3305 3.5362 3.5362 3.7028 3.7028 3.9426 3.9426 5.1377 5.1377 8.8255 8.8255 8.9852 8.9852 9.8770 9.8770 10.2551 10.2551 10.7467 10.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2217 0.2293 ( 6068 PWs) bands (ev): -20.5880 -20.5880 -20.5194 -20.5194 -13.3710 -13.3710 -12.7271 -12.7271 -11.8995 -11.8995 -11.6879 -11.6879 -5.4612 -5.4612 -5.2626 -5.2626 -4.6700 -4.6700 -4.5907 -4.5907 -4.3757 -4.3757 -4.2220 -4.2220 -3.1155 -3.1155 -2.0848 -2.0848 0.2999 0.2999 0.8698 0.8698 0.9486 0.9486 1.6029 1.6029 2.1500 2.1500 3.0431 3.0431 3.1267 3.1267 3.3463 3.3463 3.5166 3.5166 3.6661 3.6661 3.9104 3.9104 4.8996 4.8996 8.7502 8.7502 9.3123 9.3123 9.8584 9.8584 10.2754 10.2754 11.0752 11.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2217-0.8355 ( 6054 PWs) bands (ev): -20.5720 -20.5720 -20.5349 -20.5349 -13.0797 -13.0797 -13.0781 -13.0781 -11.7882 -11.7882 -11.7730 -11.7730 -5.4178 -5.4178 -5.3212 -5.3212 -4.6432 -4.6432 -4.5376 -4.5376 -4.3868 -4.3868 -4.2491 -4.2491 -2.6721 -2.6721 -2.5029 -2.5029 0.6682 0.6682 0.7238 0.7238 0.9282 0.9282 1.0521 1.0521 2.6920 2.6920 2.7677 2.7677 3.2242 3.2242 3.4535 3.4535 3.5751 3.5751 3.6102 3.6102 4.1345 4.1345 4.5287 4.5287 8.5651 8.5651 9.2684 9.2684 10.1137 10.1137 10.5919 10.5919 10.9265 10.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2217-0.6226 ( 6070 PWs) bands (ev): -20.5555 -20.5555 -20.5512 -20.5512 -13.3877 -13.3877 -12.7356 -12.7356 -11.8937 -11.8937 -11.6676 -11.6676 -5.3940 -5.3940 -5.3316 -5.3316 -4.6355 -4.6355 -4.4968 -4.4968 -4.3914 -4.3914 -4.2781 -4.2781 -3.2542 -3.2542 -1.9774 -1.9774 0.3115 0.3115 0.8292 0.8292 0.8843 0.8843 1.4750 1.4750 2.2612 2.2612 3.0524 3.0524 3.1755 3.1755 3.5494 3.5494 3.5624 3.5624 3.6201 3.6201 4.1935 4.1935 4.6185 4.6185 8.4010 8.4010 9.3686 9.3686 9.8192 9.8192 10.3555 10.3555 10.5555 10.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2217-0.4096 ( 6086 PWs) bands (ev): -20.5757 -20.5757 -20.5313 -20.5313 -13.5917 -13.5917 -12.4116 -12.4116 -11.9680 -11.9680 -11.6473 -11.6473 -5.4057 -5.4057 -5.2923 -5.2923 -4.6433 -4.6433 -4.4957 -4.4957 -4.4028 -4.4028 -4.3110 -4.3110 -3.6684 -3.6684 -1.5345 -1.5345 -0.0592 -0.0592 0.8074 0.8074 1.0858 1.0858 1.7990 1.7990 1.9381 1.9381 3.0576 3.0576 3.2809 3.2809 3.4515 3.4515 3.5304 3.5304 3.7180 3.7180 4.0477 4.0477 4.9604 4.9604 8.2944 8.2944 9.1820 9.1820 9.9536 9.9536 10.2256 10.2256 10.4440 10.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4228-0.2950 ( 6094 PWs) bands (ev): -20.5788 -20.5788 -20.5277 -20.5277 -13.6597 -13.6597 -12.2613 -12.2613 -12.0087 -12.0087 -11.6706 -11.6706 -5.3967 -5.3967 -5.2664 -5.2664 -4.6457 -4.6457 -4.4644 -4.4644 -4.4151 -4.4151 -4.3352 -4.3352 -3.8359 -3.8359 -1.3901 -1.3901 -0.1757 -0.1757 0.9466 0.9466 1.2522 1.2522 1.4617 1.4617 2.1950 2.1950 3.0223 3.0223 3.3082 3.3082 3.3255 3.3255 3.5694 3.5694 3.7040 3.7040 4.0557 4.0557 5.1758 5.1758 7.8771 7.8771 8.9400 8.9400 9.6752 9.6752 10.1233 10.1233 10.3121 10.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4228-0.0820 ( 6092 PWs) bands (ev): -20.5827 -20.5827 -20.5237 -20.5237 -13.5890 -13.5890 -12.4061 -12.4061 -11.9735 -11.9735 -11.6614 -11.6614 -5.4110 -5.4110 -5.2576 -5.2576 -4.6444 -4.6444 -4.5083 -4.5083 -4.3796 -4.3796 -4.3225 -4.3225 -3.6930 -3.6930 -1.5383 -1.5383 -0.0314 -0.0314 0.9612 0.9612 1.0857 1.0857 1.6170 1.6170 2.1940 2.1940 3.0456 3.0456 3.0730 3.0730 3.2710 3.2710 3.6174 3.6174 3.6883 3.6883 3.9975 3.9975 5.1572 5.1572 8.2374 8.2374 8.8175 8.8175 9.7991 9.7991 10.1843 10.1843 10.5830 10.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4228 0.1309 ( 6075 PWs) bands (ev): -20.5799 -20.5799 -20.5264 -20.5264 -13.3815 -13.3815 -12.7313 -12.7313 -11.8964 -11.8964 -11.6859 -11.6859 -5.4308 -5.4308 -5.2684 -5.2684 -4.6538 -4.6538 -4.5536 -4.5536 -4.3578 -4.3578 -4.2672 -4.2672 -3.1807 -3.1807 -2.0758 -2.0758 0.3468 0.3468 0.8767 0.8767 0.9883 0.9883 1.6189 1.6189 2.1213 2.1213 2.9547 2.9547 3.2238 3.2238 3.3243 3.3243 3.5703 3.5703 3.7142 3.7142 3.8608 3.8608 4.9284 4.9284 8.5034 8.5034 9.0647 9.0647 9.6344 9.6344 10.1938 10.1938 11.0749 11.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4228-0.9339 ( 6062 PWs) bands (ev): -20.5715 -20.5715 -20.5345 -20.5345 -13.0863 -13.0863 -13.0701 -13.0701 -11.7897 -11.7897 -11.7858 -11.7858 -5.4163 -5.4163 -5.3024 -5.3024 -4.6590 -4.6590 -4.5208 -4.5208 -4.3813 -4.3813 -4.2260 -4.2260 -2.7225 -2.7225 -2.5022 -2.5022 0.6912 0.6912 0.8143 0.8143 0.9615 0.9615 1.0354 1.0354 2.6337 2.6337 2.6857 2.6857 3.3375 3.3375 3.3917 3.3917 3.5487 3.5487 3.6568 3.6568 4.1594 4.1594 4.5585 4.5585 8.3082 8.3082 9.0645 9.0645 10.0818 10.0818 10.2023 10.2023 10.8697 10.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4228-0.7209 ( 6060 PWs) bands (ev): -20.5642 -20.5642 -20.5419 -20.5419 -13.3790 -13.3790 -12.7307 -12.7307 -11.9127 -11.9127 -11.6796 -11.6796 -5.3947 -5.3947 -5.3070 -5.3070 -4.6446 -4.6446 -4.4744 -4.4744 -4.4106 -4.4106 -4.2481 -4.2481 -3.2811 -3.2811 -1.9800 -1.9800 0.3102 0.3102 0.8716 0.8716 0.9778 0.9778 1.5172 1.5172 2.1412 2.1412 3.0224 3.0224 3.2291 3.2291 3.4857 3.4857 3.5916 3.5916 3.6068 3.6068 4.2291 4.2291 4.6933 4.6933 8.0433 8.0433 9.0797 9.0797 9.8603 9.8603 10.1358 10.1358 10.2976 10.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4228-0.5079 ( 6076 PWs) bands (ev): -20.5699 -20.5699 -20.5364 -20.5364 -13.5836 -13.5836 -12.4173 -12.4173 -11.9919 -11.9919 -11.6424 -11.6424 -5.3965 -5.3965 -5.2803 -5.2803 -4.6483 -4.6483 -4.4629 -4.4629 -4.4128 -4.4128 -4.2870 -4.2870 -3.6909 -3.6909 -1.6152 -1.6152 0.0009 0.0009 0.9068 0.9068 1.1197 1.1197 1.6875 1.6875 2.0836 2.0836 3.0544 3.0544 3.2380 3.2380 3.4260 3.4260 3.6006 3.6006 3.6438 3.6438 4.1013 4.1013 5.0274 5.0274 7.8849 7.8849 9.1016 9.1016 9.5624 9.5624 9.9284 9.9284 10.1584 10.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3815 0.0983 ( 6076 PWs) bands (ev): -20.5828 -20.5828 -20.5239 -20.5239 -13.6470 -13.6470 -12.2672 -12.2672 -12.0280 -12.0280 -11.6619 -11.6619 -5.4233 -5.4233 -5.2348 -5.2348 -4.6707 -4.6707 -4.5152 -4.5152 -4.3691 -4.3691 -4.2914 -4.2914 -3.8393 -3.8393 -1.4420 -1.4420 -0.1199 -0.1199 1.0214 1.0214 1.2370 1.2370 1.3566 1.3566 2.2423 2.2423 2.9880 2.9880 3.3685 3.3685 3.3959 3.3959 3.5513 3.5513 3.6615 3.6615 4.0146 4.0146 5.2006 5.2006 7.8666 7.8666 9.2288 9.2288 9.3859 9.3859 10.0100 10.0100 10.1879 10.1879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3815 0.3113 ( 6089 PWs) bands (ev): -20.5780 -20.5780 -20.5284 -20.5284 -13.5880 -13.5880 -12.4048 -12.4048 -11.9776 -11.9776 -11.6632 -11.6632 -5.4048 -5.4048 -5.2668 -5.2668 -4.6565 -4.6565 -4.4601 -4.4601 -4.4190 -4.4190 -4.3038 -4.3038 -3.6896 -3.6896 -1.5195 -1.5195 -0.0615 -0.0615 0.9226 0.9226 1.0908 1.0908 1.5462 1.5462 2.1998 2.1998 2.9940 2.9940 3.2853 3.2853 3.3350 3.3350 3.5325 3.5325 3.7224 3.7224 4.0754 4.0754 5.0944 5.0944 8.0417 8.0417 9.0268 9.0268 9.7544 9.7544 10.0813 10.0813 10.4809 10.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3815 0.5242 ( 6086 PWs) bands (ev): -20.5688 -20.5688 -20.5372 -20.5372 -13.3915 -13.3915 -12.7323 -12.7323 -11.8858 -11.8858 -11.6848 -11.6848 -5.3908 -5.3908 -5.3019 -5.3019 -4.6414 -4.6414 -4.4981 -4.4981 -4.3957 -4.3957 -4.2949 -4.2949 -3.2302 -3.2302 -1.9970 -1.9970 0.3184 0.3184 0.8671 0.8671 0.9061 0.9061 1.5884 1.5884 2.1308 2.1308 2.9368 2.9368 3.2345 3.2345 3.4567 3.4567 3.6551 3.6551 3.7014 3.7014 3.9398 3.9398 4.8250 4.8250 8.5254 8.5254 9.0129 9.0129 9.7797 9.7797 10.0593 10.0593 10.8977 10.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3815-0.5405 ( 6067 PWs) bands (ev): -20.5644 -20.5644 -20.5415 -20.5415 -13.0928 -13.0928 -13.0768 -13.0768 -11.7825 -11.7825 -11.7763 -11.7763 -5.3923 -5.3923 -5.3150 -5.3150 -4.6464 -4.6464 -4.5103 -4.5103 -4.3926 -4.3926 -4.2626 -4.2626 -2.6812 -2.6812 -2.5400 -2.5400 0.6786 0.6786 0.8170 0.8170 0.9396 0.9396 1.0699 1.0699 2.6073 2.6073 2.6417 2.6417 3.2756 3.2756 3.4209 3.4209 3.5769 3.5769 3.7373 3.7373 4.2684 4.2684 4.4501 4.4501 8.5813 8.5813 9.1041 9.1041 9.8168 9.8168 10.1276 10.1276 10.8848 10.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3815-0.3276 ( 6077 PWs) bands (ev): -20.5726 -20.5726 -20.5336 -20.5336 -13.3788 -13.3788 -12.7262 -12.7262 -11.9057 -11.9057 -11.6911 -11.6911 -5.4071 -5.4071 -5.2889 -5.2889 -4.6560 -4.6560 -4.4892 -4.4892 -4.4171 -4.4171 -4.2436 -4.2436 -3.2509 -3.2509 -1.9624 -1.9624 0.2785 0.2785 0.8308 0.8308 0.9838 0.9838 1.5842 1.5842 2.0662 2.0662 2.9888 2.9888 3.3541 3.3541 3.4110 3.4110 3.5531 3.5531 3.6591 3.6591 4.1014 4.1014 4.8019 4.8019 8.2170 8.2170 8.9998 8.9998 9.9772 9.9772 10.1350 10.1350 10.4518 10.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3815-0.1146 ( 6072 PWs) bands (ev): -20.5807 -20.5807 -20.5259 -20.5259 -13.5720 -13.5720 -12.4135 -12.4135 -12.0049 -12.0049 -11.6480 -11.6480 -5.4251 -5.4251 -5.2436 -5.2436 -4.6642 -4.6642 -4.5222 -4.5222 -4.3919 -4.3919 -4.2497 -4.2497 -3.6751 -3.6751 -1.6171 -1.6171 0.0083 0.0083 0.9737 0.9737 1.1179 1.1179 1.5809 1.5809 2.1432 2.1432 2.9858 2.9858 3.2843 3.2843 3.3848 3.3848 3.5381 3.5381 3.6488 3.6488 4.0984 4.0984 5.1151 5.1151 7.9573 7.9573 9.0372 9.0372 9.6187 9.6187 9.9858 9.9858 10.2099 10.2099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1804-0.0000 ( 6080 PWs) bands (ev): -20.5949 -20.5949 -20.5130 -20.5130 -13.6353 -13.6353 -12.2663 -12.2663 -12.0321 -12.0321 -11.6582 -11.6582 -5.4650 -5.4650 -5.2040 -5.2040 -4.6918 -4.6918 -4.5858 -4.5858 -4.3643 -4.3643 -4.2389 -4.2389 -3.8239 -3.8239 -1.4307 -1.4307 -0.1046 -0.1046 1.0767 1.0767 1.2102 1.2102 1.3385 1.3385 2.0261 2.0261 3.0296 3.0296 3.4351 3.4351 3.4528 3.4528 3.4664 3.4664 3.7163 3.7163 3.8702 3.8702 5.1810 5.1810 8.3550 8.3550 9.5137 9.5137 9.5860 9.5860 10.1519 10.1519 10.3052 10.3052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1804 0.2130 ( 6083 PWs) bands (ev): -20.5892 -20.5892 -20.5184 -20.5184 -13.5732 -13.5732 -12.4055 -12.4055 -11.9886 -11.9886 -11.6565 -11.6565 -5.4476 -5.4476 -5.2374 -5.2374 -4.6737 -4.6737 -4.5592 -4.5592 -4.3827 -4.3827 -4.2648 -4.2648 -3.6438 -3.6438 -1.5387 -1.5387 -0.0387 -0.0387 0.9280 0.9280 1.0557 1.0557 1.5779 1.5779 2.0789 2.0789 2.9282 2.9282 3.3720 3.3720 3.4241 3.4241 3.5363 3.5363 3.5984 3.5984 4.0665 4.0665 5.0665 5.0665 8.4261 8.4261 9.3180 9.3180 9.9109 9.9109 10.0851 10.0851 10.5190 10.5190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1804 0.4259 ( 6078 PWs) bands (ev): -20.5738 -20.5738 -20.5330 -20.5330 -13.3871 -13.3871 -12.7287 -12.7287 -11.8827 -11.8827 -11.6860 -11.6860 -5.4083 -5.4083 -5.3036 -5.3036 -4.6466 -4.6466 -4.5148 -4.5148 -4.4080 -4.4080 -4.2894 -4.2894 -3.2003 -3.2003 -1.9490 -1.9490 0.2631 0.2631 0.7672 0.7672 0.9013 0.9013 1.5747 1.5747 2.1391 2.1391 2.9671 2.9671 3.3566 3.3566 3.3863 3.3863 3.5823 3.5823 3.7269 3.7269 4.0004 4.0004 4.7667 4.7667 8.7772 8.7772 9.3135 9.3135 9.8829 9.8829 10.2072 10.2072 10.7448 10.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1804-0.6389 ( 6064 PWs) bands (ev): -20.5533 -20.5533 -20.5533 -20.5533 -13.0895 -13.0895 -13.0894 -13.0894 -11.7672 -11.7672 -11.7671 -11.7671 -5.3635 -5.3635 -5.3596 -5.3596 -4.6291 -4.6291 -4.5239 -4.5239 -4.4037 -4.4037 -4.2900 -4.2900 -2.5921 -2.5921 -2.5822 -2.5822 0.6714 0.6714 0.7080 0.7080 0.9581 0.9581 1.0035 1.0035 2.6635 2.6635 2.6654 2.6654 3.3764 3.3764 3.3796 3.3796 3.6456 3.6456 3.6482 3.6482 4.3307 4.3307 4.3321 4.3321 9.2754 9.2754 9.3094 9.3094 9.7712 9.7712 9.8745 9.8745 11.0516 11.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1804-0.4259 ( 6078 PWs) bands (ev): -20.5738 -20.5738 -20.5330 -20.5330 -13.3871 -13.3871 -12.7287 -12.7287 -11.8827 -11.8827 -11.6860 -11.6860 -5.4083 -5.4083 -5.3036 -5.3036 -4.6466 -4.6466 -4.5148 -4.5148 -4.4080 -4.4080 -4.2894 -4.2894 -3.2003 -3.2003 -1.9490 -1.9490 0.2631 0.2631 0.7672 0.7672 0.9013 0.9013 1.5747 1.5747 2.1391 2.1391 2.9671 2.9671 3.3565 3.3565 3.3863 3.3863 3.5823 3.5823 3.7269 3.7269 4.0004 4.0004 4.7667 4.7667 8.7772 8.7772 9.3135 9.3135 9.8828 9.8828 10.2073 10.2073 10.7448 10.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1804-0.2130 ( 6083 PWs) bands (ev): -20.5892 -20.5892 -20.5184 -20.5184 -13.5732 -13.5732 -12.4055 -12.4055 -11.9886 -11.9886 -11.6565 -11.6565 -5.4476 -5.4476 -5.2374 -5.2374 -4.6737 -4.6737 -4.5592 -4.5592 -4.3827 -4.3827 -4.2648 -4.2648 -3.6438 -3.6438 -1.5387 -1.5387 -0.0387 -0.0387 0.9280 0.9280 1.0557 1.0557 1.5779 1.5779 2.0789 2.0789 2.9282 2.9282 3.3720 3.3720 3.4240 3.4240 3.5363 3.5363 3.5983 3.5983 4.0665 4.0665 5.0665 5.0665 8.4261 8.4261 9.3179 9.3179 9.9109 9.9109 10.0851 10.0851 10.5190 10.5190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0413-0.1967 ( 6085 PWs) bands (ev): -20.5861 -20.5861 -20.5211 -20.5211 -13.6572 -13.6572 -12.2584 -12.2584 -12.0041 -12.0041 -11.6716 -11.6716 -5.4279 -5.4279 -5.2399 -5.2399 -4.6768 -4.6768 -4.4765 -4.4765 -4.3848 -4.3848 -4.3266 -4.3266 -3.8579 -3.8579 -1.3533 -1.3533 -0.1788 -0.1788 0.9226 0.9226 1.2320 1.2320 1.4459 1.4459 2.1186 2.1186 3.0524 3.0524 3.3212 3.3212 3.3532 3.3532 3.5624 3.5624 3.6931 3.6931 4.0108 4.0108 5.1582 5.1582 8.0306 8.0306 9.1329 9.1329 9.7932 9.7932 10.2673 10.2673 10.6201 10.6201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0413 0.0163 ( 6088 PWs) bands (ev): -20.5872 -20.5872 -20.5200 -20.5200 -13.5782 -13.5782 -12.4113 -12.4113 -11.9858 -11.9858 -11.6494 -11.6494 -5.4446 -5.4446 -5.2317 -5.2317 -4.6854 -4.6854 -4.5248 -4.5248 -4.3710 -4.3710 -4.2815 -4.2815 -3.6697 -3.6697 -1.5896 -1.5896 -0.0069 -0.0069 0.9355 0.9355 1.0877 1.0877 1.6504 1.6504 2.1172 2.1172 3.0127 3.0127 3.1799 3.1799 3.3353 3.3353 3.5712 3.5712 3.6871 3.6871 3.9837 3.9837 5.1181 5.1181 8.2246 8.2246 9.1322 9.1322 9.6273 9.6273 10.2955 10.2955 10.6729 10.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0413 0.2293 ( 6078 PWs) bands (ev): -20.5812 -20.5812 -20.5256 -20.5256 -13.3743 -13.3743 -12.7283 -12.7283 -11.9045 -11.9045 -11.6847 -11.6847 -5.4387 -5.4387 -5.2672 -5.2672 -4.6746 -4.6746 -4.5398 -4.5398 -4.3923 -4.3923 -4.2341 -4.2341 -3.1777 -3.1777 -2.0428 -2.0428 0.2927 0.2927 0.8388 0.8388 0.9945 0.9945 1.5669 1.5669 2.1345 2.1345 3.0537 3.0537 3.2199 3.2199 3.3523 3.3523 3.5636 3.5636 3.6447 3.6447 4.0017 4.0017 4.8553 4.8553 8.3821 8.3821 8.9956 8.9956 9.9654 9.9654 10.4108 10.4108 10.7871 10.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0413-0.8355 ( 6061 PWs) bands (ev): -20.5718 -20.5718 -20.5347 -20.5347 -13.0915 -13.0915 -13.0658 -13.0658 -11.7877 -11.7877 -11.7790 -11.7790 -5.4138 -5.4138 -5.3058 -5.3058 -4.6604 -4.6604 -4.5129 -4.5129 -4.4055 -4.4055 -4.2433 -4.2433 -2.6835 -2.6835 -2.5065 -2.5065 0.6110 0.6110 0.8162 0.8162 0.9297 0.9297 1.0611 1.0611 2.6415 2.6415 2.7448 2.7448 3.2804 3.2804 3.4183 3.4183 3.5829 3.5829 3.6386 3.6386 4.2200 4.2200 4.4839 4.4839 8.4262 8.4262 8.9817 8.9817 10.2254 10.2254 10.4955 10.4955 10.7652 10.7652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0413-0.6226 ( 6086 PWs) bands (ev): -20.5698 -20.5698 -20.5367 -20.5367 -13.3855 -13.3855 -12.7340 -12.7340 -11.8947 -11.8947 -11.6745 -11.6745 -5.4126 -5.4126 -5.2931 -5.2931 -4.6614 -4.6614 -4.4842 -4.4842 -4.4089 -4.4089 -4.2733 -4.2733 -3.2206 -3.2206 -2.0171 -2.0171 0.3108 0.3108 0.8310 0.8310 0.9441 0.9441 1.5177 1.5177 2.2097 2.2097 3.0060 3.0060 3.1936 3.1936 3.4812 3.4812 3.6028 3.6028 3.6540 3.6540 4.0592 4.0592 4.7498 4.7498 8.3525 8.3525 9.0854 9.0854 9.8040 9.8040 10.2986 10.2986 10.9352 10.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0413-0.4096 ( 6064 PWs) bands (ev): -20.5785 -20.5785 -20.5283 -20.5283 -13.5907 -13.5907 -12.4096 -12.4096 -11.9701 -11.9701 -11.6527 -11.6527 -5.4162 -5.4162 -5.2664 -5.2664 -4.6684 -4.6684 -4.4372 -4.4372 -4.4248 -4.4248 -4.3205 -4.3205 -3.6839 -3.6839 -1.5363 -1.5363 -0.0531 -0.0531 0.8462 0.8462 1.0890 1.0890 1.6530 1.6530 2.1143 2.1143 3.0468 3.0468 3.2567 3.2567 3.3693 3.3693 3.5725 3.5725 3.7057 3.7057 4.0300 4.0300 5.0343 5.0343 8.1164 8.1164 9.1248 9.1248 9.7975 9.7975 10.1511 10.1511 10.8300 10.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2423-0.2950 ( 6094 PWs) bands (ev): -20.5788 -20.5788 -20.5277 -20.5277 -13.6597 -13.6597 -12.2613 -12.2613 -12.0087 -12.0087 -11.6706 -11.6706 -5.3967 -5.3967 -5.2664 -5.2664 -4.6457 -4.6457 -4.4644 -4.4644 -4.4151 -4.4151 -4.3352 -4.3352 -3.8359 -3.8359 -1.3901 -1.3901 -0.1757 -0.1757 0.9466 0.9466 1.2522 1.2522 1.4617 1.4617 2.1950 2.1950 3.0223 3.0223 3.3082 3.3082 3.3255 3.3255 3.5694 3.5694 3.7041 3.7041 4.0557 4.0557 5.1758 5.1758 7.8771 7.8771 8.9400 8.9400 9.6752 9.6752 10.1232 10.1232 10.3122 10.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2423-0.0820 ( 6092 PWs) bands (ev): -20.5827 -20.5827 -20.5237 -20.5237 -13.5890 -13.5890 -12.4061 -12.4061 -11.9735 -11.9735 -11.6614 -11.6614 -5.4110 -5.4110 -5.2576 -5.2576 -4.6444 -4.6444 -4.5083 -4.5083 -4.3796 -4.3796 -4.3225 -4.3225 -3.6930 -3.6930 -1.5383 -1.5383 -0.0314 -0.0314 0.9612 0.9612 1.0857 1.0857 1.6170 1.6170 2.1940 2.1940 3.0456 3.0456 3.0730 3.0730 3.2710 3.2710 3.6173 3.6173 3.6883 3.6883 3.9975 3.9975 5.1572 5.1572 8.2374 8.2374 8.8175 8.8175 9.7992 9.7992 10.1842 10.1842 10.5830 10.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2423 0.1309 ( 6075 PWs) bands (ev): -20.5799 -20.5799 -20.5264 -20.5264 -13.3815 -13.3815 -12.7313 -12.7313 -11.8964 -11.8964 -11.6859 -11.6859 -5.4308 -5.4308 -5.2684 -5.2684 -4.6538 -4.6538 -4.5536 -4.5536 -4.3578 -4.3578 -4.2672 -4.2672 -3.1807 -3.1807 -2.0758 -2.0758 0.3468 0.3468 0.8767 0.8767 0.9884 0.9884 1.6189 1.6189 2.1213 2.1213 2.9547 2.9547 3.2238 3.2238 3.3243 3.3243 3.5703 3.5703 3.7143 3.7143 3.8608 3.8608 4.9284 4.9284 8.5035 8.5035 9.0647 9.0647 9.6344 9.6344 10.1937 10.1937 11.0749 11.0749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2423-0.9339 ( 6062 PWs) bands (ev): -20.5715 -20.5715 -20.5345 -20.5345 -13.0864 -13.0864 -13.0700 -13.0700 -11.7898 -11.7898 -11.7857 -11.7857 -5.4163 -5.4163 -5.3024 -5.3024 -4.6590 -4.6590 -4.5208 -4.5208 -4.3813 -4.3813 -4.2260 -4.2260 -2.7225 -2.7225 -2.5022 -2.5022 0.6912 0.6912 0.8144 0.8144 0.9614 0.9614 1.0354 1.0354 2.6336 2.6336 2.6857 2.6857 3.3374 3.3374 3.3917 3.3917 3.5487 3.5487 3.6569 3.6569 4.1594 4.1594 4.5585 4.5585 8.3082 8.3082 9.0645 9.0645 10.0818 10.0818 10.2022 10.2022 10.8697 10.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2423-0.7209 ( 6060 PWs) bands (ev): -20.5642 -20.5642 -20.5419 -20.5419 -13.3790 -13.3790 -12.7307 -12.7307 -11.9127 -11.9127 -11.6796 -11.6796 -5.3947 -5.3947 -5.3070 -5.3070 -4.6446 -4.6446 -4.4744 -4.4744 -4.4106 -4.4106 -4.2481 -4.2481 -3.2811 -3.2811 -1.9800 -1.9800 0.3102 0.3102 0.8715 0.8715 0.9779 0.9779 1.5172 1.5172 2.1412 2.1412 3.0224 3.0224 3.2291 3.2291 3.4857 3.4857 3.5916 3.5916 3.6069 3.6069 4.2291 4.2291 4.6933 4.6933 8.0433 8.0433 9.0797 9.0797 9.8603 9.8603 10.1359 10.1359 10.2976 10.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2423-0.5079 ( 6076 PWs) bands (ev): -20.5699 -20.5699 -20.5364 -20.5364 -13.5836 -13.5836 -12.4173 -12.4173 -11.9919 -11.9919 -11.6424 -11.6424 -5.3965 -5.3965 -5.2803 -5.2803 -4.6483 -4.6483 -4.4629 -4.4629 -4.4128 -4.4128 -4.2870 -4.2870 -3.6909 -3.6909 -1.6152 -1.6152 0.0009 0.0009 0.9068 0.9068 1.1197 1.1197 1.6875 1.6875 2.0836 2.0836 3.0543 3.0543 3.2381 3.2381 3.4260 3.4260 3.6006 3.6006 3.6438 3.6438 4.1013 4.1013 5.0274 5.0274 7.8849 7.8849 9.1016 9.1016 9.5623 9.5623 9.9284 9.9284 10.1584 10.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4434-0.3933 ( 6087 PWs) bands (ev): -20.5673 -20.5673 -20.5383 -20.5383 -13.6509 -13.6509 -12.2717 -12.2717 -12.0357 -12.0357 -11.6603 -11.6603 -5.3581 -5.3581 -5.2904 -5.2904 -4.6145 -4.6145 -4.5241 -4.5241 -4.3853 -4.3853 -4.3116 -4.3116 -3.8120 -3.8120 -1.4951 -1.4951 -0.1117 -0.1117 1.0593 1.0593 1.2622 1.2622 1.3655 1.3655 2.3912 2.3912 2.9432 2.9432 3.3261 3.3261 3.3616 3.3616 3.5632 3.5632 3.6873 3.6873 4.1184 4.1184 5.2132 5.2132 7.5489 7.5489 8.9774 8.9774 9.1925 9.1925 9.6131 9.6131 10.1173 10.1173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4434-0.1803 ( 6087 PWs) bands (ev): -20.5710 -20.5710 -20.5345 -20.5345 -13.5897 -13.5897 -12.4051 -12.4051 -11.9847 -11.9847 -11.6675 -11.6675 -5.3660 -5.3660 -5.2954 -5.2954 -4.6219 -4.6219 -4.4719 -4.4719 -4.4142 -4.4142 -4.3000 -4.3000 -3.7038 -3.7038 -1.5408 -1.5408 -0.0521 -0.0521 1.0140 1.0140 1.1200 1.1200 1.5158 1.5158 2.2685 2.2685 2.9979 2.9979 3.1999 3.1999 3.2822 3.2822 3.5715 3.5715 3.7231 3.7231 4.0887 4.0887 5.1726 5.1726 7.8421 7.8421 8.7607 8.7607 9.7066 9.7066 9.7688 9.7688 10.3062 10.3062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4434 0.0326 ( 6088 PWs) bands (ev): -20.5697 -20.5697 -20.5355 -20.5355 -13.3907 -13.3907 -12.7308 -12.7308 -11.8924 -11.8924 -11.6931 -11.6931 -5.3841 -5.3841 -5.3025 -5.3025 -4.6045 -4.6045 -4.5453 -4.5453 -4.3465 -4.3465 -4.2947 -4.2947 -3.2553 -3.2553 -2.0151 -2.0151 0.3546 0.3546 0.9270 0.9270 0.9506 0.9506 1.6812 1.6812 2.0344 2.0344 2.8776 2.8776 3.2101 3.2101 3.4213 3.4213 3.6860 3.6860 3.7016 3.7016 3.8592 3.8592 4.9273 4.9273 8.5375 8.5375 8.6531 8.6531 9.7994 9.7994 9.8924 9.8924 10.8138 10.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4434-1.0322 ( 6078 PWs) bands (ev): -20.5640 -20.5640 -20.5412 -20.5412 -13.0863 -13.0863 -13.0818 -13.0818 -11.7875 -11.7875 -11.7855 -11.7855 -5.3956 -5.3956 -5.3107 -5.3107 -4.6290 -4.6290 -4.5329 -4.5329 -4.3451 -4.3451 -4.2528 -4.2528 -2.7206 -2.7206 -2.5502 -2.5502 0.7935 0.7935 0.8314 0.8314 0.9716 0.9716 1.0554 1.0554 2.5765 2.5765 2.5858 2.5858 3.2759 3.2759 3.3664 3.3664 3.5846 3.5846 3.7671 3.7671 4.2078 4.2078 4.5435 4.5435 8.3649 8.3649 9.0375 9.0375 9.7173 9.7173 9.9749 9.9749 11.0840 11.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4434-0.8192 ( 6078 PWs) bands (ev): -20.5552 -20.5552 -20.5500 -20.5500 -13.3812 -13.3812 -12.7269 -12.7269 -11.9147 -11.9147 -11.6931 -11.6931 -5.3721 -5.3721 -5.3191 -5.3191 -4.6383 -4.6383 -4.4708 -4.4708 -4.3908 -4.3908 -4.2349 -4.2349 -3.3262 -3.3262 -1.9424 -1.9424 0.2924 0.2924 0.9253 0.9253 0.9643 0.9643 1.5827 1.5827 2.0418 2.0418 2.9591 2.9591 3.3155 3.3155 3.4592 3.4592 3.5842 3.5842 3.6642 3.6642 4.2574 4.2574 4.7203 4.7203 7.8849 7.8849 9.0965 9.0965 9.7575 9.7575 9.7968 9.7968 10.1890 10.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4434-0.6063 ( 6051 PWs) bands (ev): -20.5597 -20.5597 -20.5458 -20.5458 -13.5762 -13.5762 -12.4175 -12.4175 -12.0133 -12.0133 -11.6463 -11.6463 -5.3595 -5.3595 -5.2998 -5.2998 -4.6188 -4.6188 -4.4932 -4.4932 -4.3973 -4.3973 -4.2730 -4.2730 -3.6975 -3.6975 -1.6420 -1.6420 0.0225 0.0225 1.0053 1.0053 1.1574 1.1574 1.5635 1.5635 2.1764 2.1764 3.0115 3.0115 3.2845 3.2845 3.4143 3.4143 3.5324 3.5324 3.6717 3.6717 4.2182 4.2182 5.0670 5.0670 7.5957 7.5957 9.1549 9.1549 9.2171 9.2171 9.5695 9.5695 9.9435 9.9435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3609 0.0000 ( 6066 PWs) bands (ev): -20.5714 -20.5714 -20.5344 -20.5344 -13.6429 -13.6429 -12.2752 -12.2752 -12.0479 -12.0479 -11.6551 -11.6551 -5.3814 -5.3814 -5.2625 -5.2625 -4.6260 -4.6260 -4.5415 -4.5415 -4.3775 -4.3775 -4.2828 -4.2828 -3.8170 -3.8170 -1.5239 -1.5239 -0.0723 -0.0723 1.1592 1.1592 1.1666 1.1666 1.3443 1.3443 2.4141 2.4141 2.9228 2.9228 3.3771 3.3771 3.3875 3.3875 3.4518 3.4518 3.7569 3.7569 4.0889 4.0889 5.2319 5.2319 7.5590 7.5590 8.9883 8.9883 9.2208 9.2208 9.4957 9.4957 10.0873 10.0873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3609 0.2130 ( 6073 PWs) bands (ev): -20.5688 -20.5688 -20.5368 -20.5368 -13.5791 -13.5791 -12.4098 -12.4098 -12.0042 -12.0042 -11.6591 -11.6591 -5.3784 -5.3784 -5.2804 -5.2804 -4.6349 -4.6349 -4.4799 -4.4799 -4.4110 -4.4110 -4.2704 -4.2704 -3.6935 -3.6935 -1.5864 -1.5864 -0.0231 -0.0231 1.0203 1.0203 1.1349 1.1349 1.4890 1.4890 2.2361 2.2361 2.9810 2.9810 3.3389 3.3389 3.3484 3.3484 3.5871 3.5871 3.6140 3.6140 4.1753 4.1753 5.1289 5.1289 7.6775 7.6775 8.9856 8.9856 9.4717 9.4717 9.6353 9.6353 10.1623 10.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3609 0.4259 ( 6080 PWs) bands (ev): -20.5618 -20.5618 -20.5434 -20.5434 -13.3891 -13.3891 -12.7277 -12.7277 -11.8979 -11.8979 -11.6964 -11.6964 -5.3697 -5.3697 -5.3172 -5.3172 -4.6309 -4.6309 -4.4876 -4.4876 -4.3876 -4.3876 -4.2600 -4.2600 -3.2976 -3.2976 -1.9514 -1.9514 0.2996 0.2996 0.8853 0.8853 0.9654 0.9654 1.6425 1.6425 2.0224 2.0224 2.9067 2.9067 3.2914 3.2914 3.4489 3.4489 3.5811 3.5811 3.7551 3.7551 4.0650 4.0650 4.8258 4.8258 8.1814 8.1814 8.9350 8.9350 9.7551 9.7551 9.9081 9.9081 10.4963 10.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3609-0.6389 ( 6070 PWs) bands (ev): -20.5525 -20.5525 -20.5525 -20.5525 -13.0881 -13.0881 -13.0880 -13.0880 -11.7814 -11.7814 -11.7813 -11.7813 -5.3500 -5.3500 -5.3478 -5.3478 -4.6025 -4.6025 -4.5457 -4.5457 -4.3475 -4.3475 -4.2851 -4.2851 -2.6356 -2.6356 -2.6294 -2.6294 0.7932 0.7932 0.8265 0.8265 0.9998 0.9998 1.0385 1.0385 2.5574 2.5574 2.5587 2.5587 3.3062 3.3062 3.3092 3.3092 3.7029 3.7029 3.7043 3.7043 4.3805 4.3805 4.3822 4.3822 8.7590 8.7590 8.7608 8.7608 9.8057 9.8057 9.8388 9.8388 11.1610 11.1616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3609-0.4259 ( 6080 PWs) bands (ev): -20.5618 -20.5618 -20.5434 -20.5434 -13.3891 -13.3891 -12.7277 -12.7277 -11.8979 -11.8979 -11.6964 -11.6964 -5.3697 -5.3697 -5.3172 -5.3172 -4.6309 -4.6309 -4.4876 -4.4876 -4.3876 -4.3876 -4.2600 -4.2600 -3.2976 -3.2976 -1.9514 -1.9514 0.2996 0.2996 0.8853 0.8853 0.9654 0.9654 1.6425 1.6425 2.0224 2.0224 2.9067 2.9067 3.2914 3.2914 3.4489 3.4489 3.5811 3.5811 3.7551 3.7551 4.0650 4.0650 4.8258 4.8258 8.1814 8.1814 8.9350 8.9350 9.7550 9.7550 9.9082 9.9082 10.4963 10.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3609-0.2130 ( 6073 PWs) bands (ev): -20.5688 -20.5688 -20.5368 -20.5368 -13.5791 -13.5791 -12.4098 -12.4098 -12.0042 -12.0042 -11.6591 -11.6591 -5.3784 -5.3784 -5.2804 -5.2804 -4.6349 -4.6349 -4.4799 -4.4799 -4.4110 -4.4110 -4.2704 -4.2704 -3.6935 -3.6935 -1.5864 -1.5864 -0.0231 -0.0231 1.0203 1.0203 1.1349 1.1349 1.4890 1.4890 2.2361 2.2361 2.9810 2.9810 3.3389 3.3389 3.3484 3.3484 3.5872 3.5872 3.6139 3.6139 4.1753 4.1753 5.1289 5.1289 7.6775 7.6775 8.9855 8.9855 9.4718 9.4718 9.6353 9.6353 10.1623 10.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1598-0.0983 ( 6076 PWs) bands (ev): -20.5828 -20.5828 -20.5239 -20.5239 -13.6470 -13.6470 -12.2672 -12.2672 -12.0280 -12.0280 -11.6619 -11.6619 -5.4233 -5.4233 -5.2348 -5.2348 -4.6707 -4.6707 -4.5152 -4.5152 -4.3691 -4.3691 -4.2914 -4.2914 -3.8393 -3.8393 -1.4420 -1.4420 -0.1199 -0.1199 1.0214 1.0214 1.2370 1.2370 1.3566 1.3566 2.2424 2.2424 2.9880 2.9880 3.3685 3.3685 3.3960 3.3960 3.5513 3.5513 3.6615 3.6615 4.0146 4.0146 5.2006 5.2006 7.8666 7.8666 9.2288 9.2288 9.3860 9.3860 10.0100 10.0100 10.1879 10.1879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1598 0.1146 ( 6072 PWs) bands (ev): -20.5807 -20.5807 -20.5259 -20.5259 -13.5720 -13.5720 -12.4135 -12.4135 -12.0049 -12.0049 -11.6480 -11.6480 -5.4251 -5.4251 -5.2436 -5.2436 -4.6642 -4.6642 -4.5222 -4.5222 -4.3919 -4.3919 -4.2497 -4.2497 -3.6751 -3.6751 -1.6171 -1.6171 0.0083 0.0083 0.9737 0.9737 1.1179 1.1179 1.5809 1.5809 2.1432 2.1432 2.9858 2.9858 3.2843 3.2843 3.3848 3.3848 3.5381 3.5381 3.6489 3.6489 4.0984 4.0984 5.1151 5.1151 7.9573 7.9573 9.0373 9.0373 9.6186 9.6186 9.9859 9.9859 10.2098 10.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1598 0.3276 ( 6077 PWs) bands (ev): -20.5726 -20.5726 -20.5336 -20.5336 -13.3788 -13.3788 -12.7262 -12.7262 -11.9057 -11.9057 -11.6911 -11.6911 -5.4071 -5.4071 -5.2889 -5.2889 -4.6560 -4.6560 -4.4892 -4.4892 -4.4171 -4.4171 -4.2436 -4.2436 -3.2509 -3.2509 -1.9624 -1.9624 0.2785 0.2785 0.8307 0.8307 0.9838 0.9838 1.5842 1.5842 2.0662 2.0662 2.9888 2.9888 3.3540 3.3540 3.4111 3.4111 3.5531 3.5531 3.6591 3.6591 4.1014 4.1014 4.8019 4.8019 8.2170 8.2170 8.9998 8.9998 9.9773 9.9773 10.1349 10.1349 10.4518 10.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1598-0.7372 ( 6067 PWs) bands (ev): -20.5644 -20.5644 -20.5415 -20.5415 -13.0929 -13.0929 -13.0766 -13.0766 -11.7825 -11.7825 -11.7762 -11.7762 -5.3923 -5.3923 -5.3150 -5.3150 -4.6464 -4.6464 -4.5103 -4.5103 -4.3926 -4.3926 -4.2626 -4.2626 -2.6812 -2.6812 -2.5400 -2.5400 0.6785 0.6785 0.8171 0.8171 0.9395 0.9395 1.0699 1.0699 2.6073 2.6073 2.6417 2.6417 3.2756 3.2756 3.4209 3.4209 3.5769 3.5769 3.7374 3.7374 4.2685 4.2685 4.4501 4.4501 8.5813 8.5813 9.1040 9.1040 9.8168 9.8168 10.1276 10.1276 10.8848 10.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1598-0.5242 ( 6086 PWs) bands (ev): -20.5688 -20.5688 -20.5372 -20.5372 -13.3915 -13.3915 -12.7323 -12.7323 -11.8859 -11.8859 -11.6848 -11.6848 -5.3908 -5.3908 -5.3019 -5.3019 -4.6414 -4.6414 -4.4981 -4.4981 -4.3957 -4.3957 -4.2949 -4.2949 -3.2302 -3.2302 -1.9970 -1.9970 0.3184 0.3184 0.8671 0.8671 0.9062 0.9062 1.5883 1.5883 2.1309 2.1309 2.9368 2.9368 3.2345 3.2345 3.4567 3.4567 3.6551 3.6551 3.7014 3.7014 3.9398 3.9398 4.8250 4.8250 8.5254 8.5254 9.0128 9.0128 9.7798 9.7798 10.0593 10.0593 10.8978 10.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1598-0.3113 ( 6089 PWs) bands (ev): -20.5780 -20.5780 -20.5284 -20.5284 -13.5880 -13.5880 -12.4048 -12.4048 -11.9776 -11.9776 -11.6632 -11.6632 -5.4048 -5.4048 -5.2668 -5.2668 -4.6565 -4.6565 -4.4601 -4.4601 -4.4190 -4.4190 -4.3038 -4.3038 -3.6896 -3.6896 -1.5195 -1.5195 -0.0615 -0.0615 0.9226 0.9226 1.0908 1.0908 1.5462 1.5462 2.1999 2.1999 2.9940 2.9940 3.2853 3.2853 3.3350 3.3350 3.5325 3.5325 3.7224 3.7224 4.0755 4.0755 5.0944 5.0944 8.0418 8.0418 9.0267 9.0267 9.7544 9.7544 10.0813 10.0813 10.4809 10.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.2529 ev ! total energy = -288.11085722 Ry Harris-Foulkes estimate = -288.11085714 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.74476056 Ry hartree contribution = 73.81040300 Ry xc contribution = -93.45567906 Ry ewald contribution = -174.72082059 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 36 iterations Writing output data file RbSbO2.save init_run : 5.64s CPU 5.80s WALL ( 1 calls) electrons : 631.96s CPU 638.72s WALL ( 1 calls) Called by init_run: wfcinit : 5.07s CPU 5.15s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 547.54s CPU 553.53s WALL ( 36 calls) sum_band : 79.23s CPU 79.84s WALL ( 36 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 37 calls) v_h : 0.01s CPU 0.02s WALL ( 37 calls) v_xc : 0.23s CPU 0.23s WALL ( 37 calls) newd : 4.71s CPU 4.75s WALL ( 37 calls) mix_rho : 0.20s CPU 0.20s WALL ( 36 calls) Called by c_bands: init_us_2 : 1.76s CPU 1.86s WALL ( 5548 calls) cegterg : 525.36s CPU 530.38s WALL ( 2736 calls) Called by sum_band: sum_band:bec : 13.23s CPU 13.30s WALL ( 2736 calls) addusdens : 4.10s CPU 4.09s WALL ( 36 calls) Called by *egterg: h_psi : 353.73s CPU 357.39s WALL ( 11339 calls) s_psi : 35.14s CPU 35.16s WALL ( 11339 calls) g_psi : 0.77s CPU 0.77s WALL ( 8527 calls) cdiaghg : 87.61s CPU 88.37s WALL ( 11263 calls) cegterg:over : 18.35s CPU 18.36s WALL ( 8527 calls) cegterg:upda : 13.87s CPU 13.90s WALL ( 8527 calls) cegterg:last : 5.70s CPU 5.77s WALL ( 3023 calls) cdiaghg:chol : 5.06s CPU 5.18s WALL ( 11263 calls) cdiaghg:inve : 3.26s CPU 3.33s WALL ( 11263 calls) cdiaghg:para : 5.99s CPU 5.78s WALL ( 22526 calls) Called by h_psi: h_psi:vloc : 307.96s CPU 311.56s WALL ( 11339 calls) h_psi:vnl : 44.47s CPU 44.59s WALL ( 11339 calls) add_vuspsi : 23.20s CPU 23.19s WALL ( 11339 calls) General routines calbec : 27.96s CPU 28.08s WALL ( 14075 calls) fft : 0.45s CPU 0.48s WALL ( 1131 calls) ffts : 0.07s CPU 0.08s WALL ( 292 calls) fftw : 335.25s CPU 339.45s WALL ( 2457468 calls) interpolate : 0.19s CPU 0.21s WALL ( 292 calls) Parallel routines fft_scatter : 118.58s CPU 120.82s WALL ( 2458891 calls) PWSCF : 10m44.57s CPU 10m55.87s WALL This run was terminated on: 20:55:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=