Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 71 71 19 2702 2702 393 Max 72 72 20 2707 2707 397 Sum 2573 2573 719 97331 97331 14241 bravais-lattice index = 14 lattice parameter (alat) = 10.0719 a.u. unit-cell volume = 1005.3849 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.071918 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.099606 celldm(5)= -0.099606 celldm(6)= -0.099606 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.099606 0.995027 0.000000 ) a(3) = ( -0.099606 -0.110075 0.988920 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.100104 0.111865 ) b(2) = ( 0.000000 1.004998 0.111865 ) b(3) = ( 0.000000 0.000000 1.011204 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2022409), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4044818), wk = 0.0160000 k( 4) = ( 0.0000000 0.2009996 0.0223729), wk = 0.0160000 k( 5) = ( 0.0000000 0.2009996 0.2246138), wk = 0.0160000 k( 6) = ( 0.0000000 0.2009996 0.4268547), wk = 0.0160000 k( 7) = ( 0.0000000 0.2009996 -0.3821089), wk = 0.0160000 k( 8) = ( 0.0000000 0.2009996 -0.1798680), wk = 0.0160000 k( 9) = ( 0.0000000 0.4019992 0.0447459), wk = 0.0160000 k( 10) = ( 0.0000000 0.4019992 0.2469868), wk = 0.0160000 k( 11) = ( 0.0000000 0.4019992 0.4492277), wk = 0.0160000 k( 12) = ( 0.0000000 0.4019992 -0.3597359), wk = 0.0160000 k( 13) = ( 0.0000000 0.4019992 -0.1574950), wk = 0.0160000 k( 14) = ( 0.2000000 0.0200208 0.0223729), wk = 0.0160000 k( 15) = ( 0.2000000 0.0200208 0.2246138), wk = 0.0160000 k( 16) = ( 0.2000000 0.0200208 0.4268547), wk = 0.0160000 k( 17) = ( 0.2000000 0.0200208 -0.3821089), wk = 0.0160000 k( 18) = ( 0.2000000 0.0200208 -0.1798680), wk = 0.0160000 k( 19) = ( 0.2000000 0.2210204 0.0447459), wk = 0.0160000 k( 20) = ( 0.2000000 0.2210204 0.2469868), wk = 0.0160000 k( 21) = ( 0.2000000 0.2210204 0.4492277), wk = 0.0160000 k( 22) = ( 0.2000000 0.2210204 -0.3597359), wk = 0.0160000 k( 23) = ( 0.2000000 0.2210204 -0.1574950), wk = 0.0160000 k( 24) = ( 0.2000000 0.4220200 0.0671188), wk = 0.0160000 k( 25) = ( 0.2000000 0.4220200 0.2693597), wk = 0.0160000 k( 26) = ( 0.2000000 0.4220200 0.4716006), wk = 0.0160000 k( 27) = ( 0.2000000 0.4220200 -0.3373630), wk = 0.0160000 k( 28) = ( 0.2000000 0.4220200 -0.1351221), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3819784 -0.0223729), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3819784 0.1798680), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3819784 0.3821089), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3819784 -0.4268547), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3819784 -0.2246138), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1809788 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1809788 0.2022409), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1809788 0.4044818), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1809788 -0.4044818), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1809788 -0.2022409), wk = 0.0160000 k( 39) = ( 0.4000000 0.0400416 0.0447459), wk = 0.0160000 k( 40) = ( 0.4000000 0.0400416 0.2469868), wk = 0.0160000 k( 41) = ( 0.4000000 0.0400416 0.4492277), wk = 0.0160000 k( 42) = ( 0.4000000 0.0400416 -0.3597359), wk = 0.0160000 k( 43) = ( 0.4000000 0.0400416 -0.1574950), wk = 0.0160000 k( 44) = ( 0.4000000 0.2410412 0.0671188), wk = 0.0160000 k( 45) = ( 0.4000000 0.2410412 0.2693597), wk = 0.0160000 k( 46) = ( 0.4000000 0.2410412 0.4716006), wk = 0.0160000 k( 47) = ( 0.4000000 0.2410412 -0.3373630), wk = 0.0160000 k( 48) = ( 0.4000000 0.2410412 -0.1351221), wk = 0.0160000 k( 49) = ( 0.4000000 0.4420408 0.0894917), wk = 0.0160000 k( 50) = ( 0.4000000 0.4420408 0.2917326), wk = 0.0160000 k( 51) = ( 0.4000000 0.4420408 0.4939735), wk = 0.0160000 k( 52) = ( 0.4000000 0.4420408 -0.3149901), wk = 0.0160000 k( 53) = ( 0.4000000 0.4420408 -0.1127492), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3619575 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3619575 0.2022409), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3619575 0.4044818), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3619575 -0.4044818), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3619575 -0.2022409), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1609580 0.0223729), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1609580 0.2246138), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1609580 0.4268547), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1609580 -0.3821089), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1609580 -0.1798680), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 97331 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 698, 68) NL pseudopotentials 0.96 Mb ( 349, 180) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2707) G-vector shells 0.02 Mb ( 2164) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 698, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.37 Mb ( 180, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.96123, renormalised to 56.00000 Starting wfc are 66 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.3 secs per-process dynamical memory: 115.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 27.8 secs total energy = -351.64714213 Ry Harris-Foulkes estimate = -352.49921945 Ry estimated scf accuracy < 1.14000460 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.3 secs total energy = -351.91974388 Ry Harris-Foulkes estimate = -352.42663553 Ry estimated scf accuracy < 1.00628295 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 2.0 total cpu time spent up to now is 63.9 secs total energy = -352.13599229 Ry Harris-Foulkes estimate = -352.13762224 Ry estimated scf accuracy < 0.00670875 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 7.2 total cpu time spent up to now is 92.4 secs total energy = -352.13856660 Ry Harris-Foulkes estimate = -352.13840254 Ry estimated scf accuracy < 0.00030606 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 3.4 total cpu time spent up to now is 112.5 secs total energy = -352.13907025 Ry Harris-Foulkes estimate = -352.13894085 Ry estimated scf accuracy < 0.00041569 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 127.5 secs total energy = -352.13712192 Ry Harris-Foulkes estimate = -352.13908128 Ry estimated scf accuracy < 0.00049783 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 146.0 secs total energy = -352.13824767 Ry Harris-Foulkes estimate = -352.13825571 Ry estimated scf accuracy < 0.00000836 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 163.3 secs total energy = -352.13825288 Ry Harris-Foulkes estimate = -352.13825293 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 3.5 total cpu time spent up to now is 184.4 secs total energy = -352.13825295 Ry Harris-Foulkes estimate = -352.13825300 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 201.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12165 PWs) bands (ev): -21.7146 -21.7146 -20.7367 -20.7367 -20.6882 -20.6882 -20.6714 -20.6714 -20.0211 -20.0211 -20.0206 -20.0206 -15.5029 -15.5029 -7.0657 -7.0657 -4.5243 -4.5243 -3.9908 -3.9908 -3.9884 -3.9884 -3.7030 -3.7030 -2.8902 -2.8902 -2.7921 -2.7921 -2.2616 -2.2616 -2.2449 -2.2449 -2.0147 -2.0147 -1.6348 -1.6348 -1.6286 -1.6286 -1.2378 -1.2378 -1.1590 -1.1590 -1.0657 -1.0657 -1.0439 -1.0439 -0.9314 -0.9314 -0.8485 -0.8485 -0.7332 -0.7332 -0.7112 -0.7112 -0.4548 -0.4548 5.3331 5.3331 9.7164 9.7164 9.9128 9.9128 9.9248 9.9248 10.7862 10.7862 11.3085 11.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2022 ( 12177 PWs) bands (ev): -21.7032 -21.7032 -20.7446 -20.7446 -20.6927 -20.6927 -20.6700 -20.6700 -20.0271 -20.0271 -20.0183 -20.0183 -15.5016 -15.5016 -7.0701 -7.0701 -4.4720 -4.4720 -4.0091 -4.0091 -3.9372 -3.9372 -3.7570 -3.7570 -2.9882 -2.9882 -2.8872 -2.8872 -2.2275 -2.2275 -2.1172 -2.1172 -1.9059 -1.9059 -1.6064 -1.6064 -1.5701 -1.5701 -1.2723 -1.2723 -1.1699 -1.1699 -1.1489 -1.1489 -1.0950 -1.0950 -1.0307 -1.0307 -0.9376 -0.9376 -0.6740 -0.6740 -0.6259 -0.6259 -0.4608 -0.4608 5.5757 5.5757 9.4772 9.4772 9.8017 9.8017 10.0838 10.0838 10.6615 10.6615 10.9652 10.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4045 ( 12146 PWs) bands (ev): -21.6839 -21.6839 -20.7644 -20.7644 -20.6987 -20.6987 -20.6622 -20.6622 -20.0375 -20.0375 -20.0144 -20.0144 -15.4995 -15.4995 -7.0774 -7.0774 -4.3662 -4.3662 -4.0545 -4.0545 -3.8722 -3.8722 -3.8053 -3.8053 -3.1504 -3.1504 -2.9816 -2.9816 -2.1886 -2.1886 -1.8988 -1.8988 -1.7337 -1.7337 -1.5259 -1.5259 -1.4880 -1.4880 -1.4366 -1.4366 -1.3196 -1.3196 -1.2588 -1.2588 -1.1810 -1.1810 -1.0812 -1.0812 -0.9672 -0.9672 -0.6111 -0.6111 -0.5436 -0.5436 -0.4743 -0.4743 6.0036 6.0036 9.0173 9.0173 9.6127 9.6127 10.2326 10.2326 10.6618 10.6618 11.0979 11.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.0224 ( 12177 PWs) bands (ev): -21.7032 -21.7032 -20.7446 -20.7446 -20.6927 -20.6927 -20.6700 -20.6700 -20.0270 -20.0270 -20.0183 -20.0183 -15.5016 -15.5016 -7.0701 -7.0701 -4.4720 -4.4720 -4.0091 -4.0091 -3.9372 -3.9372 -3.7570 -3.7570 -2.9882 -2.9882 -2.8872 -2.8872 -2.2275 -2.2275 -2.1172 -2.1172 -1.9059 -1.9059 -1.6064 -1.6064 -1.5701 -1.5701 -1.2724 -1.2724 -1.1699 -1.1699 -1.1489 -1.1489 -1.0950 -1.0950 -1.0307 -1.0307 -0.9376 -0.9376 -0.6740 -0.6740 -0.6259 -0.6259 -0.4608 -0.4608 5.5757 5.5757 9.4772 9.4772 9.8017 9.8017 10.0838 10.0838 10.6615 10.6615 10.9652 10.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.2246 ( 12168 PWs) bands (ev): -21.6916 -21.6916 -20.7512 -20.7512 -20.6961 -20.6961 -20.6715 -20.6715 -20.0283 -20.0283 -20.0202 -20.0202 -15.5009 -15.5009 -7.0479 -7.0479 -4.5249 -4.5249 -4.0335 -4.0335 -3.9236 -3.9236 -3.7934 -3.7934 -3.0217 -3.0217 -2.8514 -2.8514 -2.1370 -2.1370 -2.0425 -2.0425 -1.7891 -1.7891 -1.6461 -1.6461 -1.5160 -1.5160 -1.3965 -1.3965 -1.2529 -1.2529 -1.1427 -1.1427 -1.1243 -1.1243 -1.0581 -1.0581 -0.9916 -0.9916 -0.6350 -0.6350 -0.5875 -0.5875 -0.4735 -0.4735 5.7673 5.7673 9.3113 9.3113 9.7687 9.7687 10.0713 10.0713 10.8087 10.8087 11.0327 11.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.4269 ( 12165 PWs) bands (ev): -21.6736 -21.6736 -20.7656 -20.7656 -20.7033 -20.7033 -20.6640 -20.6640 -20.0398 -20.0398 -20.0180 -20.0180 -15.4998 -15.4998 -7.0439 -7.0439 -4.5115 -4.5115 -4.0762 -4.0762 -3.8783 -3.8783 -3.8058 -3.8058 -3.0531 -3.0531 -2.8676 -2.8676 -2.1151 -2.1151 -1.9021 -1.9021 -1.8426 -1.8426 -1.6013 -1.6013 -1.5404 -1.5404 -1.3715 -1.3715 -1.3037 -1.3037 -1.2598 -1.2598 -1.1140 -1.1140 -1.0673 -1.0673 -1.0129 -1.0129 -0.6187 -0.6187 -0.5447 -0.5447 -0.4926 -0.4926 6.0472 6.0472 9.2199 9.2199 9.6398 9.6398 10.2481 10.2481 10.7371 10.7371 11.1447 11.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.3821 ( 12147 PWs) bands (ev): -21.6746 -21.6746 -20.7639 -20.7639 -20.7032 -20.7032 -20.6624 -20.6624 -20.0419 -20.0419 -20.0181 -20.0181 -15.4999 -15.4999 -7.0631 -7.0631 -4.4615 -4.4615 -4.0418 -4.0418 -3.8864 -3.8864 -3.7762 -3.7762 -3.0740 -3.0740 -2.9079 -2.9079 -2.1809 -2.1809 -1.9676 -1.9676 -1.8388 -1.8388 -1.6265 -1.6265 -1.4963 -1.4963 -1.3623 -1.3623 -1.2462 -1.2462 -1.2119 -1.2119 -1.1641 -1.1641 -1.0564 -1.0564 -0.9906 -0.9906 -0.6270 -0.6270 -0.5422 -0.5422 -0.5009 -0.5009 6.0224 6.0224 9.3056 9.3056 9.8253 9.8253 10.2113 10.2113 10.5961 10.5961 10.9507 10.9508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.1799 ( 12157 PWs) bands (ev): -21.6931 -21.6931 -20.7485 -20.7485 -20.6958 -20.6958 -20.6696 -20.6696 -20.0320 -20.0320 -20.0200 -20.0200 -15.5010 -15.5010 -7.0790 -7.0790 -4.4288 -4.4288 -4.0394 -4.0394 -3.8513 -3.8513 -3.7956 -3.7956 -3.0298 -3.0298 -2.9113 -2.9113 -2.2134 -2.2134 -2.0606 -2.0606 -1.9974 -1.9974 -1.6101 -1.6101 -1.5118 -1.5118 -1.2505 -1.2505 -1.1721 -1.1721 -1.1463 -1.1463 -1.1143 -1.1143 -1.0825 -1.0825 -0.9491 -0.9491 -0.6642 -0.6642 -0.6080 -0.6080 -0.4710 -0.4710 5.7266 5.7266 9.5887 9.5887 9.9394 9.9394 10.1308 10.1308 10.4355 10.4355 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020 0.0447 ( 12146 PWs) bands (ev): -21.6839 -21.6839 -20.7644 -20.7644 -20.6988 -20.6988 -20.6622 -20.6622 -20.0375 -20.0375 -20.0144 -20.0144 -15.4995 -15.4995 -7.0774 -7.0774 -4.3662 -4.3662 -4.0545 -4.0545 -3.8723 -3.8723 -3.8053 -3.8053 -3.1504 -3.1504 -2.9816 -2.9816 -2.1886 -2.1886 -1.8988 -1.8988 -1.7337 -1.7337 -1.5259 -1.5259 -1.4881 -1.4881 -1.4365 -1.4365 -1.3195 -1.3195 -1.2588 -1.2588 -1.1810 -1.1810 -1.0812 -1.0812 -0.9672 -0.9672 -0.6111 -0.6111 -0.5436 -0.5436 -0.4743 -0.4743 6.0036 6.0036 9.0173 9.0173 9.6127 9.6127 10.2326 10.2326 10.6618 10.6618 11.0979 11.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020 0.2470 ( 12165 PWs) bands (ev): -21.6736 -21.6736 -20.7659 -20.7659 -20.7022 -20.7022 -20.6647 -20.6647 -20.0399 -20.0399 -20.0178 -20.0178 -15.4998 -15.4998 -7.0439 -7.0439 -4.5172 -4.5172 -4.0754 -4.0754 -3.8731 -3.8731 -3.7947 -3.7947 -3.0517 -3.0517 -2.8877 -2.8877 -2.1196 -2.1196 -1.9098 -1.9098 -1.8500 -1.8500 -1.5990 -1.5990 -1.4983 -1.4983 -1.3878 -1.3878 -1.2712 -1.2712 -1.2395 -1.2395 -1.1490 -1.1490 -1.0754 -1.0754 -1.0270 -1.0270 -0.5935 -0.5935 -0.5625 -0.5625 -0.4973 -0.4973 6.0481 6.0481 9.1527 9.1527 9.8059 9.8059 10.2367 10.2367 10.5908 10.5908 11.1442 11.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020 0.4492 ( 12152 PWs) bands (ev): -21.6574 -21.6574 -20.7711 -20.7711 -20.7112 -20.7112 -20.6592 -20.6592 -20.0508 -20.0508 -20.0194 -20.0194 -15.5004 -15.5004 -7.0075 -7.0075 -4.6385 -4.6385 -4.1793 -4.1793 -3.8454 -3.8454 -3.7403 -3.7403 -2.9474 -2.9474 -2.6934 -2.6934 -2.1226 -2.1226 -2.1019 -2.1019 -1.8444 -1.8444 -1.6404 -1.6404 -1.6005 -1.6005 -1.3628 -1.3628 -1.2546 -1.2546 -1.1696 -1.1696 -1.1052 -1.1052 -1.0698 -1.0698 -0.9706 -0.9706 -0.6485 -0.6485 -0.5599 -0.5599 -0.5314 -0.5314 6.0902 6.0902 9.5895 9.5895 9.9344 9.9344 10.2553 10.2553 10.8582 10.8582 10.9327 10.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020-0.3597 ( 12156 PWs) bands (ev): -21.6580 -21.6580 -20.7698 -20.7698 -20.7113 -20.7113 -20.6583 -20.6583 -20.0522 -20.0522 -20.0193 -20.0193 -15.5004 -15.5004 -7.0199 -7.0199 -4.6143 -4.6143 -4.1479 -4.1479 -3.8619 -3.8619 -3.7238 -3.7238 -2.9721 -2.9721 -2.6757 -2.6757 -2.2127 -2.2127 -2.0839 -2.0839 -1.8527 -1.8527 -1.6785 -1.6785 -1.5558 -1.5558 -1.3919 -1.3919 -1.2208 -1.2208 -1.1482 -1.1482 -1.1208 -1.1208 -1.0506 -1.0506 -0.9474 -0.9474 -0.6557 -0.6557 -0.5652 -0.5652 -0.5337 -0.5337 6.0765 6.0765 9.7111 9.7111 9.9543 9.9543 10.4411 10.4411 10.6175 10.6175 10.7908 10.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020-0.1575 ( 12147 PWs) bands (ev): -21.6746 -21.6746 -20.7639 -20.7639 -20.7021 -20.7021 -20.6635 -20.6635 -20.0421 -20.0421 -20.0179 -20.0179 -15.4999 -15.4999 -7.0631 -7.0631 -4.4623 -4.4623 -4.0431 -4.0431 -3.9068 -3.9068 -3.7531 -3.7531 -3.0536 -3.0536 -2.9223 -2.9223 -2.1671 -2.1671 -1.9789 -1.9789 -1.8700 -1.8700 -1.6325 -1.6325 -1.4899 -1.4899 -1.3564 -1.3564 -1.2807 -1.2807 -1.1816 -1.1816 -1.1215 -1.1215 -1.0705 -1.0705 -0.9914 -0.9914 -0.6017 -0.6017 -0.5758 -0.5758 -0.5003 -0.5003 6.0191 6.0191 9.3230 9.3230 9.8525 9.8525 10.3298 10.3298 10.4771 10.4771 10.7318 10.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0200 0.0224 ( 12177 PWs) bands (ev): -21.7032 -21.7032 -20.7446 -20.7446 -20.6927 -20.6927 -20.6700 -20.6700 -20.0271 -20.0271 -20.0183 -20.0183 -15.5016 -15.5016 -7.0701 -7.0701 -4.4720 -4.4720 -4.0091 -4.0091 -3.9372 -3.9372 -3.7570 -3.7570 -2.9882 -2.9882 -2.8872 -2.8872 -2.2275 -2.2275 -2.1172 -2.1172 -1.9059 -1.9059 -1.6064 -1.6064 -1.5701 -1.5701 -1.2724 -1.2724 -1.1699 -1.1699 -1.1489 -1.1489 -1.0951 -1.0951 -1.0307 -1.0307 -0.9376 -0.9376 -0.6740 -0.6740 -0.6259 -0.6259 -0.4608 -0.4608 5.5757 5.5757 9.4772 9.4772 9.8017 9.8017 10.0838 10.0838 10.6615 10.6615 10.9652 10.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0200 0.2246 ( 12168 PWs) bands (ev): -21.6916 -21.6916 -20.7513 -20.7513 -20.6961 -20.6961 -20.6716 -20.6716 -20.0284 -20.0284 -20.0202 -20.0202 -15.5009 -15.5009 -7.0479 -7.0479 -4.5249 -4.5249 -4.0335 -4.0335 -3.9236 -3.9236 -3.7934 -3.7934 -3.0217 -3.0217 -2.8514 -2.8514 -2.1370 -2.1370 -2.0426 -2.0426 -1.7891 -1.7891 -1.6460 -1.6460 -1.5160 -1.5160 -1.3965 -1.3965 -1.2529 -1.2529 -1.1427 -1.1427 -1.1242 -1.1242 -1.0580 -1.0580 -0.9916 -0.9916 -0.6350 -0.6350 -0.5875 -0.5875 -0.4735 -0.4735 5.7673 5.7673 9.3112 9.3112 9.7687 9.7687 10.0713 10.0713 10.8087 10.8087 11.0327 11.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0200 0.4269 ( 12165 PWs) bands (ev): -21.6736 -21.6736 -20.7659 -20.7659 -20.7021 -20.7021 -20.6647 -20.6647 -20.0400 -20.0400 -20.0178 -20.0178 -15.4998 -15.4998 -7.0439 -7.0439 -4.5172 -4.5172 -4.0754 -4.0754 -3.8731 -3.8731 -3.7947 -3.7947 -3.0517 -3.0517 -2.8877 -2.8877 -2.1196 -2.1196 -1.9098 -1.9098 -1.8500 -1.8500 -1.5989 -1.5989 -1.4983 -1.4983 -1.3878 -1.3878 -1.2713 -1.2713 -1.2395 -1.2395 -1.1489 -1.1489 -1.0753 -1.0753 -1.0270 -1.0270 -0.5934 -0.5934 -0.5625 -0.5625 -0.4973 -0.4973 6.0481 6.0481 9.1527 9.1527 9.8059 9.8059 10.2367 10.2367 10.5908 10.5908 11.1442 11.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0200-0.3821 ( 12147 PWs) bands (ev): -21.6746 -21.6746 -20.7639 -20.7639 -20.7021 -20.7021 -20.6636 -20.6636 -20.0422 -20.0422 -20.0178 -20.0178 -15.4999 -15.4999 -7.0631 -7.0631 -4.4623 -4.4623 -4.0431 -4.0431 -3.9067 -3.9067 -3.7531 -3.7531 -3.0536 -3.0536 -2.9223 -2.9223 -2.1671 -2.1671 -1.9789 -1.9789 -1.8700 -1.8700 -1.6325 -1.6325 -1.4898 -1.4898 -1.3564 -1.3564 -1.2807 -1.2807 -1.1816 -1.1816 -1.1215 -1.1215 -1.0704 -1.0704 -0.9914 -0.9914 -0.6017 -0.6017 -0.5758 -0.5758 -0.5003 -0.5003 6.0191 6.0191 9.3230 9.3230 9.8525 9.8525 10.3298 10.3298 10.4771 10.4771 10.7318 10.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0200-0.1799 ( 12157 PWs) bands (ev): -21.6931 -21.6931 -20.7485 -20.7485 -20.6958 -20.6958 -20.6696 -20.6696 -20.0321 -20.0321 -20.0200 -20.0200 -15.5010 -15.5010 -7.0790 -7.0790 -4.4288 -4.4288 -4.0394 -4.0394 -3.8513 -3.8513 -3.7956 -3.7956 -3.0298 -3.0298 -2.9113 -2.9113 -2.2134 -2.2134 -2.0606 -2.0606 -1.9974 -1.9974 -1.6101 -1.6101 -1.5118 -1.5118 -1.2505 -1.2505 -1.1721 -1.1721 -1.1463 -1.1463 -1.1143 -1.1143 -1.0825 -1.0825 -0.9491 -0.9491 -0.6642 -0.6642 -0.6080 -0.6080 -0.4710 -0.4710 5.7266 5.7266 9.5887 9.5887 9.9394 9.9394 10.1308 10.1308 10.4354 10.4354 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2210 0.0447 ( 12168 PWs) bands (ev): -21.6916 -21.6916 -20.7512 -20.7512 -20.6961 -20.6961 -20.6716 -20.6716 -20.0283 -20.0283 -20.0202 -20.0202 -15.5009 -15.5009 -7.0479 -7.0479 -4.5249 -4.5249 -4.0335 -4.0335 -3.9236 -3.9236 -3.7934 -3.7934 -3.0217 -3.0217 -2.8514 -2.8514 -2.1370 -2.1370 -2.0426 -2.0426 -1.7891 -1.7891 -1.6461 -1.6461 -1.5160 -1.5160 -1.3965 -1.3965 -1.2529 -1.2529 -1.1427 -1.1427 -1.1242 -1.1242 -1.0581 -1.0581 -0.9917 -0.9917 -0.6350 -0.6350 -0.5875 -0.5875 -0.4735 -0.4735 5.7673 5.7673 9.3113 9.3113 9.7687 9.7687 10.0713 10.0713 10.8087 10.8087 11.0327 11.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2210 0.2470 ( 12153 PWs) bands (ev): -21.6799 -21.6799 -20.7575 -20.7575 -20.6969 -20.6969 -20.6769 -20.6769 -20.0255 -20.0255 -20.0250 -20.0250 -15.5015 -15.5015 -7.0141 -7.0141 -4.5723 -4.5723 -4.0242 -4.0242 -3.9635 -3.9635 -3.8128 -3.8128 -2.9947 -2.9947 -2.8621 -2.8621 -2.0504 -2.0504 -2.0055 -2.0055 -1.9368 -1.9368 -1.5688 -1.5688 -1.5346 -1.5346 -1.3127 -1.3127 -1.2149 -1.2149 -1.2026 -1.2026 -1.1292 -1.1292 -1.1105 -1.1105 -1.0723 -1.0723 -0.5834 -0.5834 -0.5259 -0.5259 -0.5030 -0.5030 5.9170 5.9170 9.6201 9.6201 9.7410 9.7410 9.8015 9.8015 10.8210 10.8210 10.8908 10.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2210 0.4492 ( 12155 PWs) bands (ev): -21.6632 -21.6632 -20.7686 -20.7686 -20.7024 -20.7024 -20.6705 -20.6705 -20.0392 -20.0392 -20.0226 -20.0226 -15.5016 -15.5016 -7.0118 -7.0118 -4.5535 -4.5535 -4.0151 -4.0151 -3.9214 -3.9214 -3.8317 -3.8317 -3.0673 -3.0673 -2.8495 -2.8495 -2.1134 -2.1134 -2.0721 -2.0721 -1.8257 -1.8257 -1.6220 -1.6220 -1.4389 -1.4389 -1.3186 -1.3186 -1.2571 -1.2571 -1.1821 -1.1821 -1.1504 -1.1504 -1.1047 -1.1047 -1.0572 -1.0572 -0.5831 -0.5831 -0.5350 -0.5350 -0.5055 -0.5055 6.1170 6.1170 9.4722 9.4722 9.8520 9.8520 10.3946 10.3946 10.5584 10.5584 10.6471 10.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2210-0.3597 ( 12145 PWs) bands (ev): -21.6650 -21.6650 -20.7654 -20.7654 -20.7017 -20.7017 -20.6680 -20.6680 -20.0427 -20.0427 -20.0239 -20.0239 -15.5011 -15.5011 -7.0435 -7.0435 -4.4950 -4.4950 -4.0103 -4.0103 -3.9162 -3.9162 -3.7624 -3.7624 -3.1493 -3.1493 -2.8331 -2.8331 -2.1511 -2.1511 -2.0492 -2.0492 -1.8523 -1.8523 -1.6336 -1.6336 -1.4725 -1.4725 -1.3678 -1.3678 -1.2027 -1.2027 -1.1901 -1.1901 -1.1230 -1.1230 -1.0633 -1.0633 -1.0317 -1.0317 -0.5892 -0.5892 -0.5661 -0.5661 -0.5223 -0.5223 6.0754 6.0754 9.6182 9.6182 10.0683 10.0683 10.1234 10.1234 10.4408 10.4408 10.6742 10.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2210-0.1575 ( 12153 PWs) bands (ev): -21.6827 -21.6827 -20.7532 -20.7532 -20.6941 -20.6941 -20.6741 -20.6741 -20.0308 -20.0308 -20.0274 -20.0274 -15.5006 -15.5006 -7.0653 -7.0653 -4.4645 -4.4645 -4.0738 -4.0738 -3.8596 -3.8596 -3.7738 -3.7738 -3.0769 -3.0769 -2.8573 -2.8573 -2.1389 -2.1389 -2.0306 -2.0306 -1.9065 -1.9065 -1.6256 -1.6256 -1.5706 -1.5706 -1.2702 -1.2702 -1.2214 -1.2214 -1.1562 -1.1562 -1.1252 -1.1252 -1.0692 -1.0692 -0.9905 -0.9905 -0.6413 -0.6413 -0.6021 -0.6021 -0.4886 -0.4886 5.8583 5.8583 9.4926 9.4926 9.9230 9.9230 10.3534 10.3534 10.4793 10.4793 10.6940 10.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4220 0.0671 ( 12165 PWs) bands (ev): -21.6736 -21.6736 -20.7655 -20.7655 -20.7033 -20.7033 -20.6640 -20.6640 -20.0398 -20.0398 -20.0180 -20.0180 -15.4998 -15.4998 -7.0439 -7.0439 -4.5115 -4.5115 -4.0762 -4.0762 -3.8783 -3.8783 -3.8058 -3.8058 -3.0531 -3.0531 -2.8676 -2.8676 -2.1151 -2.1151 -1.9021 -1.9021 -1.8426 -1.8426 -1.6014 -1.6014 -1.5404 -1.5404 -1.3715 -1.3715 -1.3037 -1.3037 -1.2598 -1.2598 -1.1140 -1.1140 -1.0673 -1.0673 -1.0130 -1.0130 -0.6187 -0.6187 -0.5447 -0.5447 -0.4926 -0.4926 6.0472 6.0472 9.2200 9.2200 9.6398 9.6398 10.2481 10.2481 10.7371 10.7371 11.1447 11.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4220 0.2694 ( 12155 PWs) bands (ev): -21.6632 -21.6632 -20.7686 -20.7686 -20.7025 -20.7025 -20.6705 -20.6705 -20.0392 -20.0392 -20.0227 -20.0227 -15.5016 -15.5016 -7.0118 -7.0118 -4.5535 -4.5535 -4.0152 -4.0152 -3.9213 -3.9213 -3.8317 -3.8317 -3.0673 -3.0673 -2.8495 -2.8495 -2.1134 -2.1134 -2.0721 -2.0721 -1.8256 -1.8256 -1.6221 -1.6221 -1.4389 -1.4389 -1.3186 -1.3186 -1.2571 -1.2571 -1.1822 -1.1822 -1.1504 -1.1504 -1.1047 -1.1047 -1.0572 -1.0572 -0.5831 -0.5831 -0.5350 -0.5350 -0.5055 -0.5055 6.1170 6.1170 9.4722 9.4722 9.8520 9.8520 10.3946 10.3946 10.5584 10.5584 10.6471 10.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4220 0.4716 ( 12135 PWs) bands (ev): -21.6479 -21.6479 -20.7741 -20.7741 -20.7051 -20.7051 -20.6684 -20.6684 -20.0479 -20.0479 -20.0279 -20.0279 -15.5030 -15.5030 -6.9905 -6.9905 -4.5912 -4.5912 -4.0919 -4.0919 -3.8491 -3.8491 -3.7999 -3.7999 -3.0584 -3.0584 -2.8797 -2.8797 -2.1689 -2.1689 -2.0242 -2.0242 -1.7582 -1.7582 -1.6461 -1.6461 -1.4907 -1.4907 -1.3312 -1.3312 -1.2524 -1.2524 -1.1732 -1.1732 -1.1439 -1.1439 -1.0819 -1.0819 -1.0082 -1.0082 -0.6074 -0.6074 -0.5588 -0.5588 -0.5213 -0.5213 6.1843 6.1843 9.8205 9.8205 10.0728 10.0728 10.1756 10.1756 10.4976 10.4976 10.6733 10.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4220-0.3374 ( 12132 PWs) bands (ev): -21.6492 -21.6492 -20.7718 -20.7718 -20.7036 -20.7036 -20.6670 -20.6670 -20.0505 -20.0505 -20.0295 -20.0295 -15.5020 -15.5020 -7.0102 -7.0102 -4.5926 -4.5926 -4.0780 -4.0780 -3.8737 -3.8737 -3.7289 -3.7289 -3.1661 -3.1661 -2.7730 -2.7730 -2.0978 -2.0978 -2.0129 -2.0129 -1.7757 -1.7757 -1.6322 -1.6322 -1.5316 -1.5316 -1.3791 -1.3791 -1.2710 -1.2710 -1.1816 -1.1816 -1.1428 -1.1428 -1.0848 -1.0848 -0.9616 -0.9616 -0.6217 -0.6217 -0.5835 -0.5835 -0.5425 -0.5425 6.1506 6.1506 9.7957 9.7957 9.9213 9.9213 10.1490 10.1490 10.5613 10.5613 10.9028 10.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4220-0.1351 ( 12144 PWs) bands (ev): -21.6653 -21.6653 -20.7654 -20.7654 -20.6990 -20.6990 -20.6691 -20.6691 -20.0421 -20.0421 -20.0264 -20.0264 -15.5000 -15.5000 -7.0428 -7.0428 -4.5417 -4.5417 -4.0776 -4.0776 -3.8836 -3.8836 -3.7510 -3.7510 -3.1243 -3.1243 -2.7742 -2.7742 -2.0779 -2.0779 -1.9549 -1.9549 -1.7467 -1.7467 -1.7212 -1.7212 -1.5197 -1.5197 -1.4209 -1.4209 -1.2592 -1.2592 -1.2386 -1.2386 -1.1157 -1.1157 -1.0667 -1.0667 -1.0013 -1.0013 -0.6121 -0.6121 -0.5795 -0.5795 -0.5291 -0.5291 6.0646 6.0646 9.4213 9.4213 9.8074 9.8074 10.1462 10.1462 10.7112 10.7112 10.9632 10.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3820-0.0224 ( 12147 PWs) bands (ev): -21.6746 -21.6746 -20.7639 -20.7639 -20.7033 -20.7033 -20.6624 -20.6624 -20.0419 -20.0419 -20.0181 -20.0181 -15.4999 -15.4999 -7.0631 -7.0631 -4.4615 -4.4615 -4.0419 -4.0419 -3.8864 -3.8864 -3.7761 -3.7761 -3.0740 -3.0740 -2.9079 -2.9079 -2.1809 -2.1809 -1.9676 -1.9676 -1.8388 -1.8388 -1.6265 -1.6265 -1.4963 -1.4963 -1.3622 -1.3622 -1.2462 -1.2462 -1.2119 -1.2119 -1.1641 -1.1641 -1.0563 -1.0563 -0.9906 -0.9906 -0.6271 -0.6271 -0.5422 -0.5422 -0.5009 -0.5009 6.0224 6.0224 9.3056 9.3056 9.8253 9.8253 10.2113 10.2113 10.5961 10.5961 10.9507 10.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3820 0.1799 ( 12145 PWs) bands (ev): -21.6650 -21.6650 -20.7654 -20.7654 -20.7018 -20.7018 -20.6680 -20.6680 -20.0427 -20.0427 -20.0240 -20.0240 -15.5011 -15.5011 -7.0435 -7.0435 -4.4950 -4.4950 -4.0103 -4.0103 -3.9162 -3.9162 -3.7624 -3.7624 -3.1493 -3.1493 -2.8331 -2.8331 -2.1511 -2.1511 -2.0492 -2.0492 -1.8523 -1.8523 -1.6337 -1.6337 -1.4725 -1.4725 -1.3678 -1.3678 -1.2027 -1.2027 -1.1901 -1.1901 -1.1230 -1.1230 -1.0633 -1.0633 -1.0317 -1.0317 -0.5892 -0.5892 -0.5661 -0.5661 -0.5223 -0.5223 6.0754 6.0754 9.6182 9.6182 10.0683 10.0683 10.1234 10.1234 10.4408 10.4408 10.6742 10.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3820 0.3821 ( 12132 PWs) bands (ev): -21.6492 -21.6492 -20.7719 -20.7719 -20.7041 -20.7041 -20.6664 -20.6664 -20.0503 -20.0503 -20.0297 -20.0297 -15.5020 -15.5020 -7.0102 -7.0102 -4.5835 -4.5835 -4.0945 -4.0945 -3.8771 -3.8771 -3.7387 -3.7387 -3.1200 -3.1200 -2.7874 -2.7874 -2.0991 -2.0991 -2.0082 -2.0082 -1.8308 -1.8308 -1.6088 -1.6088 -1.5383 -1.5383 -1.3694 -1.3694 -1.2497 -1.2497 -1.1699 -1.1699 -1.1341 -1.1341 -1.1105 -1.1105 -0.9602 -0.9602 -0.6233 -0.6233 -0.5866 -0.5866 -0.5410 -0.5410 6.1508 6.1508 9.7516 9.7516 9.9648 9.9648 10.1948 10.1948 10.5618 10.5618 10.8156 10.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3820-0.4269 ( 12140 PWs) bands (ev): -21.6494 -21.6494 -20.7718 -20.7718 -20.7025 -20.7025 -20.6671 -20.6671 -20.0500 -20.0500 -20.0312 -20.0312 -15.5013 -15.5013 -7.0100 -7.0100 -4.6059 -4.6059 -4.1300 -4.1300 -3.8606 -3.8606 -3.7360 -3.7360 -3.1103 -3.1103 -2.7502 -2.7502 -2.0813 -2.0813 -1.8983 -1.8983 -1.8166 -1.8166 -1.6589 -1.6589 -1.4968 -1.4968 -1.3818 -1.3818 -1.3500 -1.3500 -1.2105 -1.2105 -1.1503 -1.1503 -1.0808 -1.0808 -0.9467 -0.9467 -0.6346 -0.6346 -0.5867 -0.5867 -0.5535 -0.5535 6.1411 6.1411 9.7025 9.7025 9.8245 9.8245 10.0104 10.0104 10.7991 10.7991 11.2239 11.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3820-0.2246 ( 12144 PWs) bands (ev): -21.6653 -21.6653 -20.7656 -20.7656 -20.6994 -20.6994 -20.6684 -20.6684 -20.0419 -20.0419 -20.0266 -20.0266 -15.5000 -15.5000 -7.0428 -7.0428 -4.5416 -4.5416 -4.0776 -4.0776 -3.8791 -3.8791 -3.7545 -3.7545 -3.1171 -3.1171 -2.7914 -2.7914 -2.0829 -2.0829 -1.9559 -1.9559 -1.7759 -1.7759 -1.6644 -1.6644 -1.4923 -1.4923 -1.4409 -1.4409 -1.2662 -1.2662 -1.1963 -1.1963 -1.1622 -1.1622 -1.0847 -1.0847 -0.9983 -0.9983 -0.6213 -0.6213 -0.5635 -0.5635 -0.5300 -0.5300 6.0671 6.0671 9.3953 9.3953 9.8414 9.8414 10.0972 10.0972 10.7305 10.7305 11.0527 11.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1810 0.0000 ( 12157 PWs) bands (ev): -21.6931 -21.6931 -20.7485 -20.7485 -20.6958 -20.6958 -20.6696 -20.6696 -20.0320 -20.0320 -20.0200 -20.0200 -15.5010 -15.5010 -7.0790 -7.0790 -4.4288 -4.4288 -4.0394 -4.0394 -3.8513 -3.8513 -3.7956 -3.7956 -3.0298 -3.0298 -2.9113 -2.9113 -2.2134 -2.2134 -2.0606 -2.0606 -1.9974 -1.9974 -1.6100 -1.6100 -1.5119 -1.5119 -1.2505 -1.2505 -1.1721 -1.1721 -1.1463 -1.1463 -1.1143 -1.1143 -1.0824 -1.0824 -0.9491 -0.9491 -0.6642 -0.6642 -0.6080 -0.6080 -0.4710 -0.4710 5.7266 5.7266 9.5887 9.5887 9.9394 9.9394 10.1308 10.1308 10.4354 10.4354 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1810 0.2022 ( 12153 PWs) bands (ev): -21.6827 -21.6827 -20.7532 -20.7532 -20.6941 -20.6941 -20.6741 -20.6741 -20.0307 -20.0307 -20.0274 -20.0274 -15.5006 -15.5006 -7.0653 -7.0653 -4.4645 -4.4645 -4.0738 -4.0738 -3.8596 -3.8596 -3.7738 -3.7738 -3.0769 -3.0769 -2.8573 -2.8573 -2.1389 -2.1389 -2.0306 -2.0306 -1.9065 -1.9065 -1.6256 -1.6256 -1.5706 -1.5706 -1.2702 -1.2702 -1.2214 -1.2214 -1.1562 -1.1562 -1.1252 -1.1252 -1.0692 -1.0692 -0.9905 -0.9905 -0.6413 -0.6413 -0.6022 -0.6022 -0.4886 -0.4886 5.8583 5.8583 9.4926 9.4926 9.9230 9.9230 10.3535 10.3535 10.4793 10.4793 10.6940 10.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1810 0.4045 ( 12144 PWs) bands (ev): -21.6653 -21.6653 -20.7657 -20.7657 -20.6993 -20.6993 -20.6685 -20.6685 -20.0420 -20.0420 -20.0266 -20.0266 -15.5000 -15.5000 -7.0428 -7.0428 -4.5417 -4.5417 -4.0776 -4.0776 -3.8791 -3.8791 -3.7545 -3.7545 -3.1171 -3.1171 -2.7914 -2.7914 -2.0829 -2.0829 -1.9559 -1.9559 -1.7759 -1.7759 -1.6644 -1.6644 -1.4922 -1.4922 -1.4409 -1.4409 -1.2662 -1.2662 -1.1963 -1.1963 -1.1622 -1.1622 -1.0847 -1.0847 -0.9983 -0.9983 -0.6213 -0.6213 -0.5635 -0.5635 -0.5300 -0.5300 6.0671 6.0671 9.3953 9.3953 9.8414 9.8414 10.0972 10.0972 10.7305 10.7305 11.0527 11.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1810-0.4045 ( 12144 PWs) bands (ev): -21.6653 -21.6653 -20.7654 -20.7654 -20.6990 -20.6990 -20.6691 -20.6691 -20.0421 -20.0421 -20.0264 -20.0264 -15.5000 -15.5000 -7.0428 -7.0428 -4.5417 -4.5417 -4.0776 -4.0776 -3.8836 -3.8836 -3.7510 -3.7510 -3.1243 -3.1243 -2.7742 -2.7742 -2.0778 -2.0778 -1.9549 -1.9549 -1.7467 -1.7467 -1.7212 -1.7212 -1.5197 -1.5197 -1.4210 -1.4210 -1.2592 -1.2592 -1.2386 -1.2386 -1.1157 -1.1157 -1.0667 -1.0667 -1.0013 -1.0013 -0.6121 -0.6121 -0.5795 -0.5795 -0.5291 -0.5291 6.0646 6.0646 9.4213 9.4213 9.8074 9.8074 10.1462 10.1462 10.7112 10.7112 10.9631 10.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1810-0.2022 ( 12153 PWs) bands (ev): -21.6827 -21.6827 -20.7532 -20.7532 -20.6941 -20.6941 -20.6741 -20.6741 -20.0308 -20.0308 -20.0274 -20.0274 -15.5006 -15.5006 -7.0653 -7.0653 -4.4645 -4.4645 -4.0738 -4.0738 -3.8596 -3.8596 -3.7738 -3.7738 -3.0769 -3.0769 -2.8573 -2.8573 -2.1389 -2.1389 -2.0306 -2.0306 -1.9065 -1.9065 -1.6256 -1.6256 -1.5706 -1.5706 -1.2702 -1.2702 -1.2214 -1.2214 -1.1562 -1.1562 -1.1252 -1.1252 -1.0692 -1.0692 -0.9905 -0.9905 -0.6414 -0.6414 -0.6022 -0.6022 -0.4886 -0.4886 5.8584 5.8584 9.4926 9.4926 9.9230 9.9230 10.3534 10.3534 10.4793 10.4793 10.6940 10.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0400 0.0447 ( 12146 PWs) bands (ev): -21.6839 -21.6839 -20.7644 -20.7644 -20.6987 -20.6987 -20.6622 -20.6622 -20.0375 -20.0375 -20.0144 -20.0144 -15.4995 -15.4995 -7.0774 -7.0774 -4.3662 -4.3662 -4.0545 -4.0545 -3.8723 -3.8723 -3.8053 -3.8053 -3.1504 -3.1504 -2.9816 -2.9816 -2.1886 -2.1886 -1.8988 -1.8988 -1.7337 -1.7337 -1.5259 -1.5259 -1.4880 -1.4880 -1.4366 -1.4366 -1.3196 -1.3196 -1.2587 -1.2587 -1.1810 -1.1810 -1.0812 -1.0812 -0.9672 -0.9672 -0.6111 -0.6111 -0.5436 -0.5436 -0.4743 -0.4743 6.0036 6.0036 9.0173 9.0173 9.6127 9.6127 10.2326 10.2326 10.6618 10.6618 11.0979 11.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0400 0.2470 ( 12165 PWs) bands (ev): -21.6736 -21.6736 -20.7655 -20.7655 -20.7033 -20.7033 -20.6640 -20.6640 -20.0398 -20.0398 -20.0180 -20.0180 -15.4998 -15.4998 -7.0439 -7.0439 -4.5115 -4.5115 -4.0762 -4.0762 -3.8783 -3.8783 -3.8058 -3.8058 -3.0531 -3.0531 -2.8676 -2.8676 -2.1151 -2.1151 -1.9021 -1.9021 -1.8426 -1.8426 -1.6014 -1.6014 -1.5404 -1.5404 -1.3715 -1.3715 -1.3037 -1.3037 -1.2598 -1.2598 -1.1140 -1.1140 -1.0673 -1.0673 -1.0129 -1.0129 -0.6187 -0.6187 -0.5447 -0.5447 -0.4926 -0.4926 6.0471 6.0471 9.2199 9.2199 9.6398 9.6398 10.2481 10.2481 10.7371 10.7371 11.1447 11.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0400 0.4492 ( 12152 PWs) bands (ev): -21.6574 -21.6574 -20.7711 -20.7711 -20.7112 -20.7112 -20.6593 -20.6593 -20.0508 -20.0508 -20.0193 -20.0193 -15.5004 -15.5004 -7.0075 -7.0075 -4.6385 -4.6385 -4.1793 -4.1793 -3.8454 -3.8454 -3.7403 -3.7403 -2.9474 -2.9474 -2.6934 -2.6934 -2.1226 -2.1226 -2.1019 -2.1019 -1.8444 -1.8444 -1.6405 -1.6405 -1.6004 -1.6004 -1.3628 -1.3628 -1.2546 -1.2546 -1.1696 -1.1696 -1.1051 -1.1051 -1.0698 -1.0698 -0.9707 -0.9707 -0.6485 -0.6485 -0.5599 -0.5599 -0.5314 -0.5314 6.0901 6.0901 9.5895 9.5895 9.9344 9.9344 10.2553 10.2553 10.8582 10.8582 10.9327 10.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0400-0.3597 ( 12156 PWs) bands (ev): -21.6580 -21.6580 -20.7698 -20.7698 -20.7113 -20.7113 -20.6583 -20.6583 -20.0523 -20.0523 -20.0193 -20.0193 -15.5004 -15.5004 -7.0199 -7.0199 -4.6143 -4.6143 -4.1479 -4.1479 -3.8619 -3.8619 -3.7238 -3.7238 -2.9721 -2.9721 -2.6757 -2.6757 -2.2127 -2.2127 -2.0839 -2.0839 -1.8527 -1.8527 -1.6786 -1.6786 -1.5557 -1.5557 -1.3919 -1.3919 -1.2208 -1.2208 -1.1482 -1.1482 -1.1208 -1.1208 -1.0506 -1.0506 -0.9474 -0.9474 -0.6557 -0.6557 -0.5652 -0.5652 -0.5337 -0.5337 6.0765 6.0765 9.7111 9.7111 9.9543 9.9543 10.4410 10.4410 10.6175 10.6175 10.7908 10.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0400-0.1575 ( 12147 PWs) bands (ev): -21.6746 -21.6746 -20.7639 -20.7639 -20.7032 -20.7032 -20.6624 -20.6624 -20.0419 -20.0419 -20.0181 -20.0181 -15.4999 -15.4999 -7.0631 -7.0631 -4.4615 -4.4615 -4.0419 -4.0419 -3.8864 -3.8864 -3.7762 -3.7762 -3.0740 -3.0740 -2.9079 -2.9079 -2.1809 -2.1809 -1.9676 -1.9676 -1.8388 -1.8388 -1.6265 -1.6265 -1.4963 -1.4963 -1.3623 -1.3623 -1.2462 -1.2462 -1.2119 -1.2119 -1.1641 -1.1641 -1.0564 -1.0564 -0.9906 -0.9906 -0.6271 -0.6271 -0.5422 -0.5422 -0.5009 -0.5009 6.0224 6.0224 9.3056 9.3056 9.8253 9.8253 10.2113 10.2113 10.5961 10.5961 10.9507 10.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2410 0.0671 ( 12165 PWs) bands (ev): -21.6736 -21.6736 -20.7659 -20.7659 -20.7021 -20.7021 -20.6648 -20.6648 -20.0399 -20.0399 -20.0178 -20.0178 -15.4998 -15.4998 -7.0439 -7.0439 -4.5172 -4.5172 -4.0754 -4.0754 -3.8731 -3.8731 -3.7947 -3.7947 -3.0517 -3.0517 -2.8877 -2.8877 -2.1196 -2.1196 -1.9098 -1.9098 -1.8500 -1.8500 -1.5989 -1.5989 -1.4983 -1.4983 -1.3879 -1.3879 -1.2712 -1.2712 -1.2395 -1.2395 -1.1489 -1.1489 -1.0753 -1.0753 -1.0271 -1.0271 -0.5934 -0.5934 -0.5625 -0.5625 -0.4973 -0.4973 6.0481 6.0481 9.1527 9.1527 9.8059 9.8059 10.2367 10.2367 10.5908 10.5908 11.1442 11.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2410 0.2694 ( 12155 PWs) bands (ev): -21.6632 -21.6632 -20.7686 -20.7686 -20.7024 -20.7024 -20.6705 -20.6705 -20.0392 -20.0392 -20.0226 -20.0226 -15.5016 -15.5016 -7.0118 -7.0118 -4.5535 -4.5535 -4.0152 -4.0152 -3.9214 -3.9214 -3.8317 -3.8317 -3.0673 -3.0673 -2.8495 -2.8495 -2.1134 -2.1134 -2.0721 -2.0721 -1.8257 -1.8257 -1.6220 -1.6220 -1.4389 -1.4389 -1.3186 -1.3186 -1.2571 -1.2571 -1.1821 -1.1821 -1.1504 -1.1504 -1.1047 -1.1047 -1.0572 -1.0572 -0.5831 -0.5831 -0.5350 -0.5350 -0.5055 -0.5055 6.1170 6.1170 9.4722 9.4722 9.8520 9.8520 10.3946 10.3946 10.5584 10.5584 10.6471 10.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2410 0.4716 ( 12135 PWs) bands (ev): -21.6479 -21.6479 -20.7741 -20.7741 -20.7051 -20.7051 -20.6684 -20.6684 -20.0480 -20.0480 -20.0278 -20.0278 -15.5030 -15.5030 -6.9905 -6.9905 -4.5912 -4.5912 -4.0919 -4.0919 -3.8491 -3.8491 -3.8000 -3.8000 -3.0584 -3.0584 -2.8797 -2.8797 -2.1689 -2.1689 -2.0242 -2.0242 -1.7582 -1.7582 -1.6461 -1.6461 -1.4908 -1.4908 -1.3312 -1.3312 -1.2524 -1.2524 -1.1732 -1.1732 -1.1439 -1.1439 -1.0818 -1.0818 -1.0083 -1.0083 -0.6074 -0.6074 -0.5589 -0.5589 -0.5213 -0.5213 6.1843 6.1843 9.8205 9.8205 10.0728 10.0728 10.1756 10.1756 10.4976 10.4976 10.6733 10.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2410-0.3374 ( 12132 PWs) bands (ev): -21.6492 -21.6492 -20.7719 -20.7719 -20.7041 -20.7041 -20.6665 -20.6665 -20.0504 -20.0504 -20.0297 -20.0297 -15.5020 -15.5020 -7.0102 -7.0102 -4.5835 -4.5835 -4.0945 -4.0945 -3.8771 -3.8771 -3.7387 -3.7387 -3.1200 -3.1200 -2.7874 -2.7874 -2.0991 -2.0991 -2.0082 -2.0082 -1.8308 -1.8308 -1.6088 -1.6088 -1.5383 -1.5383 -1.3694 -1.3694 -1.2497 -1.2497 -1.1699 -1.1699 -1.1341 -1.1341 -1.1105 -1.1105 -0.9602 -0.9602 -0.6233 -0.6233 -0.5866 -0.5866 -0.5410 -0.5410 6.1508 6.1508 9.7516 9.7516 9.9649 9.9649 10.1948 10.1948 10.5618 10.5618 10.8156 10.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2410-0.1351 ( 12144 PWs) bands (ev): -21.6653 -21.6653 -20.7656 -20.7656 -20.6993 -20.6993 -20.6685 -20.6685 -20.0420 -20.0420 -20.0266 -20.0266 -15.5000 -15.5000 -7.0428 -7.0428 -4.5417 -4.5417 -4.0776 -4.0776 -3.8791 -3.8791 -3.7545 -3.7545 -3.1171 -3.1171 -2.7914 -2.7914 -2.0829 -2.0829 -1.9559 -1.9559 -1.7759 -1.7759 -1.6644 -1.6644 -1.4922 -1.4922 -1.4409 -1.4409 -1.2662 -1.2662 -1.1963 -1.1963 -1.1622 -1.1622 -1.0847 -1.0847 -0.9983 -0.9983 -0.6213 -0.6213 -0.5635 -0.5635 -0.5300 -0.5300 6.0671 6.0671 9.3953 9.3953 9.8414 9.8414 10.0972 10.0972 10.7305 10.7305 11.0527 11.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4420 0.0895 ( 12152 PWs) bands (ev): -21.6574 -21.6574 -20.7711 -20.7711 -20.7112 -20.7112 -20.6593 -20.6593 -20.0508 -20.0508 -20.0194 -20.0194 -15.5004 -15.5004 -7.0075 -7.0075 -4.6385 -4.6385 -4.1793 -4.1793 -3.8454 -3.8454 -3.7403 -3.7403 -2.9474 -2.9474 -2.6934 -2.6934 -2.1226 -2.1226 -2.1019 -2.1019 -1.8444 -1.8444 -1.6405 -1.6405 -1.6004 -1.6004 -1.3628 -1.3628 -1.2546 -1.2546 -1.1696 -1.1696 -1.1052 -1.1052 -1.0698 -1.0698 -0.9707 -0.9707 -0.6485 -0.6485 -0.5599 -0.5599 -0.5314 -0.5314 6.0902 6.0902 9.5895 9.5895 9.9344 9.9344 10.2553 10.2553 10.8582 10.8582 10.9327 10.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4420 0.2917 ( 12135 PWs) bands (ev): -21.6479 -21.6479 -20.7741 -20.7741 -20.7051 -20.7051 -20.6684 -20.6684 -20.0479 -20.0479 -20.0279 -20.0279 -15.5030 -15.5030 -6.9905 -6.9905 -4.5912 -4.5912 -4.0919 -4.0919 -3.8491 -3.8491 -3.7999 -3.7999 -3.0584 -3.0584 -2.8797 -2.8797 -2.1689 -2.1689 -2.0242 -2.0242 -1.7582 -1.7582 -1.6461 -1.6461 -1.4907 -1.4907 -1.3312 -1.3312 -1.2524 -1.2524 -1.1732 -1.1732 -1.1439 -1.1439 -1.0819 -1.0819 -1.0083 -1.0083 -0.6074 -0.6074 -0.5589 -0.5589 -0.5213 -0.5213 6.1843 6.1843 9.8205 9.8205 10.0728 10.0728 10.1756 10.1756 10.4976 10.4976 10.6733 10.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4420 0.4940 ( 12126 PWs) bands (ev): -21.6335 -21.6335 -20.7790 -20.7790 -20.6972 -20.6972 -20.6747 -20.6747 -20.0458 -20.0458 -20.0453 -20.0453 -15.5055 -15.5055 -6.9826 -6.9826 -4.5167 -4.5167 -3.9882 -3.9882 -3.8347 -3.8347 -3.8275 -3.8275 -3.2467 -3.2467 -3.1202 -3.1202 -1.9944 -1.9944 -1.8170 -1.8170 -1.8146 -1.8146 -1.5765 -1.5765 -1.4980 -1.4980 -1.3794 -1.3794 -1.2694 -1.2694 -1.2025 -1.2025 -1.1463 -1.1463 -1.1386 -1.1386 -0.9805 -0.9805 -0.6334 -0.6334 -0.5539 -0.5539 -0.5168 -0.5168 6.2977 6.2977 9.7496 9.7496 9.8741 9.8741 9.8939 9.8939 10.9338 10.9338 11.0680 11.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4420-0.3150 ( 12135 PWs) bands (ev): -21.6345 -21.6345 -20.7774 -20.7774 -20.6960 -20.6960 -20.6736 -20.6736 -20.0478 -20.0478 -20.0467 -20.0467 -15.5045 -15.5045 -6.9947 -6.9947 -4.5342 -4.5342 -4.0370 -4.0370 -3.8487 -3.8487 -3.7184 -3.7184 -3.3185 -3.3185 -3.0384 -3.0384 -1.9131 -1.9131 -1.8711 -1.8711 -1.7332 -1.7332 -1.5381 -1.5381 -1.4575 -1.4575 -1.4210 -1.4210 -1.3601 -1.3601 -1.3107 -1.3107 -1.1490 -1.1490 -1.1088 -1.1088 -0.9368 -0.9368 -0.6460 -0.6460 -0.5742 -0.5742 -0.5422 -0.5422 6.2681 6.2681 9.6881 9.6881 9.8010 9.8010 9.8354 9.8354 11.2422 11.2422 11.3792 11.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4420-0.1127 ( 12140 PWs) bands (ev): -21.6494 -21.6494 -20.7718 -20.7718 -20.7025 -20.7025 -20.6671 -20.6671 -20.0500 -20.0500 -20.0312 -20.0312 -15.5013 -15.5013 -7.0100 -7.0100 -4.6059 -4.6059 -4.1300 -4.1300 -3.8606 -3.8606 -3.7360 -3.7360 -3.1103 -3.1103 -2.7502 -2.7502 -2.0813 -2.0813 -1.8983 -1.8983 -1.8166 -1.8166 -1.6589 -1.6589 -1.4967 -1.4967 -1.3818 -1.3818 -1.3499 -1.3499 -1.2105 -1.2105 -1.1503 -1.1503 -1.0808 -1.0808 -0.9467 -0.9467 -0.6346 -0.6346 -0.5867 -0.5867 -0.5535 -0.5535 6.1411 6.1411 9.7026 9.7026 9.8245 9.8245 10.0104 10.0104 10.7991 10.7991 11.2239 11.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3620-0.0000 ( 12156 PWs) bands (ev): -21.6580 -21.6580 -20.7698 -20.7698 -20.7113 -20.7113 -20.6583 -20.6583 -20.0522 -20.0522 -20.0193 -20.0193 -15.5004 -15.5004 -7.0199 -7.0199 -4.6143 -4.6143 -4.1479 -4.1479 -3.8619 -3.8619 -3.7238 -3.7238 -2.9721 -2.9721 -2.6757 -2.6757 -2.2127 -2.2127 -2.0839 -2.0839 -1.8527 -1.8527 -1.6785 -1.6785 -1.5558 -1.5558 -1.3919 -1.3919 -1.2208 -1.2208 -1.1482 -1.1482 -1.1208 -1.1208 -1.0506 -1.0506 -0.9474 -0.9474 -0.6557 -0.6557 -0.5652 -0.5652 -0.5337 -0.5337 6.0765 6.0765 9.7111 9.7111 9.9543 9.9543 10.4410 10.4410 10.6175 10.6175 10.7908 10.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3620 0.2022 ( 12132 PWs) bands (ev): -21.6492 -21.6492 -20.7718 -20.7718 -20.7036 -20.7036 -20.6671 -20.6671 -20.0505 -20.0505 -20.0296 -20.0296 -15.5020 -15.5020 -7.0102 -7.0102 -4.5926 -4.5926 -4.0780 -4.0780 -3.8736 -3.8736 -3.7289 -3.7289 -3.1660 -3.1660 -2.7730 -2.7730 -2.0978 -2.0978 -2.0129 -2.0129 -1.7757 -1.7757 -1.6322 -1.6322 -1.5316 -1.5316 -1.3791 -1.3791 -1.2709 -1.2709 -1.1817 -1.1817 -1.1428 -1.1428 -1.0848 -1.0848 -0.9616 -0.9616 -0.6217 -0.6217 -0.5835 -0.5835 -0.5425 -0.5425 6.1507 6.1507 9.7957 9.7957 9.9213 9.9213 10.1490 10.1490 10.5613 10.5613 10.9028 10.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3620 0.4045 ( 12135 PWs) bands (ev): -21.6345 -21.6345 -20.7774 -20.7774 -20.6960 -20.6960 -20.6736 -20.6736 -20.0478 -20.0478 -20.0468 -20.0468 -15.5045 -15.5045 -6.9947 -6.9947 -4.5342 -4.5342 -4.0370 -4.0370 -3.8487 -3.8487 -3.7184 -3.7184 -3.3185 -3.3185 -3.0384 -3.0384 -1.9131 -1.9131 -1.8711 -1.8711 -1.7332 -1.7332 -1.5381 -1.5381 -1.4575 -1.4575 -1.4210 -1.4210 -1.3601 -1.3601 -1.3107 -1.3107 -1.1490 -1.1490 -1.1088 -1.1088 -0.9368 -0.9368 -0.6460 -0.6460 -0.5742 -0.5742 -0.5422 -0.5422 6.2681 6.2681 9.6881 9.6881 9.8010 9.8010 9.8354 9.8354 11.2422 11.2422 11.3791 11.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3620-0.4045 ( 12135 PWs) bands (ev): -21.6345 -21.6345 -20.7774 -20.7774 -20.6960 -20.6960 -20.6736 -20.6736 -20.0478 -20.0478 -20.0467 -20.0467 -15.5045 -15.5045 -6.9947 -6.9947 -4.5342 -4.5342 -4.0370 -4.0370 -3.8488 -3.8488 -3.7184 -3.7184 -3.3185 -3.3185 -3.0384 -3.0384 -1.9131 -1.9131 -1.8711 -1.8711 -1.7332 -1.7332 -1.5381 -1.5381 -1.4575 -1.4575 -1.4210 -1.4210 -1.3601 -1.3601 -1.3107 -1.3107 -1.1489 -1.1489 -1.1088 -1.1088 -0.9368 -0.9368 -0.6459 -0.6459 -0.5741 -0.5741 -0.5422 -0.5422 6.2681 6.2681 9.6881 9.6881 9.8010 9.8010 9.8354 9.8354 11.2422 11.2422 11.3791 11.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3620-0.2022 ( 12132 PWs) bands (ev): -21.6492 -21.6492 -20.7719 -20.7719 -20.7041 -20.7041 -20.6665 -20.6665 -20.0503 -20.0503 -20.0297 -20.0297 -15.5020 -15.5020 -7.0102 -7.0102 -4.5835 -4.5835 -4.0945 -4.0945 -3.8771 -3.8771 -3.7386 -3.7386 -3.1200 -3.1200 -2.7874 -2.7874 -2.0991 -2.0991 -2.0082 -2.0082 -1.8308 -1.8308 -1.6087 -1.6087 -1.5384 -1.5384 -1.3694 -1.3694 -1.2497 -1.2497 -1.1699 -1.1699 -1.1341 -1.1341 -1.1105 -1.1105 -0.9602 -0.9602 -0.6232 -0.6232 -0.5866 -0.5866 -0.5410 -0.5410 6.1508 6.1508 9.7516 9.7516 9.9648 9.9648 10.1948 10.1948 10.5618 10.5618 10.8156 10.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1610 0.0224 ( 12147 PWs) bands (ev): -21.6746 -21.6746 -20.7639 -20.7639 -20.7021 -20.7021 -20.6636 -20.6636 -20.0421 -20.0421 -20.0178 -20.0178 -15.4999 -15.4999 -7.0631 -7.0631 -4.4623 -4.4623 -4.0431 -4.0431 -3.9068 -3.9068 -3.7531 -3.7531 -3.0536 -3.0536 -2.9223 -2.9223 -2.1671 -2.1671 -1.9789 -1.9789 -1.8700 -1.8700 -1.6324 -1.6324 -1.4899 -1.4899 -1.3564 -1.3564 -1.2807 -1.2807 -1.1815 -1.1815 -1.1215 -1.1215 -1.0705 -1.0705 -0.9914 -0.9914 -0.6017 -0.6017 -0.5758 -0.5758 -0.5003 -0.5003 6.0191 6.0191 9.3230 9.3230 9.8525 9.8525 10.3298 10.3298 10.4771 10.4771 10.7318 10.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1610 0.2246 ( 12144 PWs) bands (ev): -21.6653 -21.6653 -20.7654 -20.7654 -20.6990 -20.6990 -20.6691 -20.6691 -20.0421 -20.0421 -20.0264 -20.0264 -15.5000 -15.5000 -7.0428 -7.0428 -4.5417 -4.5417 -4.0777 -4.0777 -3.8836 -3.8836 -3.7510 -3.7510 -3.1243 -3.1243 -2.7742 -2.7742 -2.0779 -2.0779 -1.9549 -1.9549 -1.7467 -1.7467 -1.7212 -1.7212 -1.5197 -1.5197 -1.4209 -1.4209 -1.2592 -1.2592 -1.2387 -1.2387 -1.1157 -1.1157 -1.0667 -1.0667 -1.0013 -1.0013 -0.6122 -0.6122 -0.5795 -0.5795 -0.5291 -0.5291 6.0646 6.0646 9.4213 9.4213 9.8074 9.8074 10.1462 10.1462 10.7112 10.7112 10.9631 10.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1610 0.4269 ( 12140 PWs) bands (ev): -21.6494 -21.6494 -20.7718 -20.7718 -20.7025 -20.7025 -20.6671 -20.6671 -20.0500 -20.0500 -20.0312 -20.0312 -15.5013 -15.5013 -7.0100 -7.0100 -4.6059 -4.6059 -4.1300 -4.1300 -3.8606 -3.8606 -3.7360 -3.7360 -3.1103 -3.1103 -2.7502 -2.7502 -2.0813 -2.0813 -1.8983 -1.8983 -1.8166 -1.8166 -1.6589 -1.6589 -1.4967 -1.4967 -1.3818 -1.3818 -1.3500 -1.3500 -1.2105 -1.2105 -1.1503 -1.1503 -1.0808 -1.0808 -0.9467 -0.9467 -0.6346 -0.6346 -0.5867 -0.5867 -0.5535 -0.5535 6.1411 6.1411 9.7025 9.7025 9.8245 9.8245 10.0104 10.0104 10.7991 10.7991 11.2239 11.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1610-0.3821 ( 12132 PWs) bands (ev): -21.6492 -21.6492 -20.7718 -20.7718 -20.7035 -20.7035 -20.6671 -20.6671 -20.0505 -20.0505 -20.0295 -20.0295 -15.5020 -15.5020 -7.0102 -7.0102 -4.5926 -4.5926 -4.0780 -4.0780 -3.8736 -3.8736 -3.7289 -3.7289 -3.1660 -3.1660 -2.7730 -2.7730 -2.0978 -2.0978 -2.0129 -2.0129 -1.7758 -1.7758 -1.6322 -1.6322 -1.5316 -1.5316 -1.3791 -1.3791 -1.2709 -1.2709 -1.1816 -1.1816 -1.1428 -1.1428 -1.0848 -1.0848 -0.9616 -0.9616 -0.6217 -0.6217 -0.5835 -0.5835 -0.5425 -0.5425 6.1506 6.1506 9.7957 9.7957 9.9213 9.9213 10.1490 10.1490 10.5613 10.5613 10.9028 10.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1610-0.1799 ( 12145 PWs) bands (ev): -21.6650 -21.6650 -20.7654 -20.7654 -20.7017 -20.7017 -20.6680 -20.6680 -20.0427 -20.0427 -20.0239 -20.0239 -15.5011 -15.5011 -7.0435 -7.0435 -4.4950 -4.4950 -4.0103 -4.0103 -3.9162 -3.9162 -3.7624 -3.7624 -3.1493 -3.1493 -2.8331 -2.8331 -2.1511 -2.1511 -2.0492 -2.0492 -1.8523 -1.8523 -1.6336 -1.6336 -1.4725 -1.4725 -1.3678 -1.3678 -1.2027 -1.2027 -1.1901 -1.1901 -1.1230 -1.1230 -1.0633 -1.0633 -1.0317 -1.0317 -0.5892 -0.5892 -0.5661 -0.5661 -0.5223 -0.5223 6.0754 6.0754 9.6182 9.6182 10.0683 10.0683 10.1234 10.1234 10.4408 10.4408 10.6742 10.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1193 ev ! total energy = -352.13825300 Ry Harris-Foulkes estimate = -352.13825298 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.91092071 Ry hartree contribution = 129.89517436 Ry xc contribution = -76.50742093 Ry ewald contribution = -204.61508572 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsSbF6.save init_run : 5.40s CPU 5.66s WALL ( 1 calls) electrons : 191.30s CPU 193.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 4.63s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 167.84s CPU 169.96s WALL ( 10 calls) sum_band : 21.92s CPU 22.13s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.54s CPU 1.57s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.97s CPU 0.97s WALL ( 1323 calls) cegterg : 156.17s CPU 157.50s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.27s WALL ( 630 calls) addusdens : 0.50s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 106.52s CPU 107.72s WALL ( 2854 calls) s_psi : 5.39s CPU 5.25s WALL ( 2854 calls) g_psi : 0.33s CPU 0.33s WALL ( 2161 calls) cdiaghg : 24.95s CPU 25.16s WALL ( 2791 calls) cegterg:over : 7.57s CPU 7.56s WALL ( 2161 calls) cegterg:upda : 6.64s CPU 6.72s WALL ( 2161 calls) cegterg:last : 2.22s CPU 2.16s WALL ( 630 calls) cdiaghg:chol : 1.46s CPU 1.49s WALL ( 2791 calls) cdiaghg:inve : 1.00s CPU 0.99s WALL ( 2791 calls) cdiaghg:para : 1.74s CPU 1.72s WALL ( 5582 calls) Called by h_psi: h_psi:vloc : 91.80s CPU 92.74s WALL ( 2854 calls) h_psi:vnl : 14.30s CPU 14.50s WALL ( 2854 calls) add_vuspsi : 7.70s CPU 7.77s WALL ( 2854 calls) General routines calbec : 8.80s CPU 8.99s WALL ( 3484 calls) fft : 0.08s CPU 0.08s WALL ( 205 calls) fftw : 102.55s CPU 103.62s WALL ( 574604 calls) Parallel routines fft_scatter : 34.97s CPU 34.79s WALL ( 574809 calls) PWSCF : 3m25.70s CPU 3m32.06s WALL This run was terminated on: 17:41:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=