Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:16 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 14 2955 2955 416 Max 55 55 15 2962 2962 425 Sum 3937 3937 1061 213031 213031 30331 bravais-lattice index = 14 lattice parameter (alat) = 10.0212 a.u. unit-cell volume = 2203.2225 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 10.021217 celldm(2)= 1.539317 celldm(3)= 1.590986 celldm(4)= -0.329691 celldm(5)= -0.289199 celldm(6)= -0.037516 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.057749 1.538234 0.000000 ) a(3) = ( -0.460111 -0.542176 1.423229 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.037542 0.337589 ) b(2) = ( 0.000000 0.650096 0.247653 ) b(3) = ( 0.000000 0.000000 0.702628 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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. # 4 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) H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 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= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2342093), wk = 0.0444444 k( 3) = ( 0.0000000 0.2166988 0.0825510), wk = 0.0444444 k( 4) = ( 0.0000000 0.2166988 0.3167603), wk = 0.0444444 k( 5) = ( 0.0000000 0.2166988 -0.1516583), wk = 0.0444444 k( 6) = ( 0.2000000 0.0075084 0.0675177), wk = 0.0444444 k( 7) = ( 0.2000000 0.0075084 0.3017270), wk = 0.0444444 k( 8) = ( 0.2000000 0.0075084 -0.1666915), wk = 0.0444444 k( 9) = ( 0.2000000 0.2242072 0.1500688), wk = 0.0444444 k( 10) = ( 0.2000000 0.2242072 0.3842780), wk = 0.0444444 k( 11) = ( 0.2000000 0.2242072 -0.0841405), wk = 0.0444444 k( 12) = ( 0.2000000 -0.2091903 -0.0150333), wk = 0.0444444 k( 13) = ( 0.2000000 -0.2091903 0.2191760), wk = 0.0444444 k( 14) = ( 0.2000000 -0.2091903 -0.2492425), wk = 0.0444444 k( 15) = ( 0.4000000 0.0150169 0.1350355), wk = 0.0444444 k( 16) = ( 0.4000000 0.0150169 0.3692448), wk = 0.0444444 k( 17) = ( 0.4000000 0.0150169 -0.0991738), wk = 0.0444444 k( 18) = ( 0.4000000 0.2317156 0.2175865), wk = 0.0444444 k( 19) = ( 0.4000000 0.2317156 0.4517958), wk = 0.0444444 k( 20) = ( 0.4000000 0.2317156 -0.0166228), wk = 0.0444444 k( 21) = ( 0.4000000 -0.2016819 0.0524845), wk = 0.0444444 k( 22) = ( 0.4000000 -0.2016819 0.2866938), wk = 0.0444444 k( 23) = ( 0.4000000 -0.2016819 -0.1817248), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 213031 G-vectors FFT dimensions: ( 60, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.84 Mb ( 764, 158) NL pseudopotentials 2.28 Mb ( 382, 392) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2956) G-vector shells 0.02 Mb ( 2844) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.37 Mb ( 764, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.89 Mb ( 392, 2, 158) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.92345, renormalised to 132.00000 Starting wfc are 152 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 11.5 secs per-process dynamical memory: 148.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 44.0 secs total energy = -828.76040672 Ry Harris-Foulkes estimate = -831.50984536 Ry estimated scf accuracy < 3.52294468 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 3.0 total cpu time spent up to now is 78.5 secs total energy = -829.37672301 Ry Harris-Foulkes estimate = -831.51379695 Ry estimated scf accuracy < 4.43444481 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 2.2 total cpu time spent up to now is 108.5 secs total energy = -830.34769277 Ry Harris-Foulkes estimate = -830.39793907 Ry estimated scf accuracy < 0.10511011 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 6.8 total cpu time spent up to now is 149.6 secs total energy = -830.37050011 Ry Harris-Foulkes estimate = -830.38260109 Ry estimated scf accuracy < 0.02768796 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 2.9 total cpu time spent up to now is 177.8 secs total energy = -830.37585429 Ry Harris-Foulkes estimate = -830.37648334 Ry estimated scf accuracy < 0.00120910 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 6.0 total cpu time spent up to now is 217.0 secs total energy = -830.37617143 Ry Harris-Foulkes estimate = -830.37643139 Ry estimated scf accuracy < 0.00058400 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 244.3 secs total energy = -830.37630018 Ry Harris-Foulkes estimate = -830.37631230 Ry estimated scf accuracy < 0.00003130 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.7 total cpu time spent up to now is 275.4 secs total energy = -830.37630733 Ry Harris-Foulkes estimate = -830.37630818 Ry estimated scf accuracy < 0.00000207 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 309.7 secs total energy = -830.37630799 Ry Harris-Foulkes estimate = -830.37630850 Ry estimated scf accuracy < 0.00000127 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 337.5 secs total energy = -830.37630826 Ry Harris-Foulkes estimate = -830.37630829 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 369.0 secs total energy = -830.37630828 Ry Harris-Foulkes estimate = -830.37630828 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 398.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26615 PWs) bands (ev): -22.9288 -22.9288 -22.8936 -22.8936 -21.0152 -21.0152 -21.0140 -21.0140 -20.9734 -20.9734 -20.9720 -20.9720 -20.8733 -20.8733 -20.8303 -20.8303 -20.3982 -20.3982 -20.3941 -20.3941 -20.0168 -20.0168 -19.9125 -19.9125 -18.2718 -18.2718 -18.1802 -18.1802 -14.8375 -14.8375 -14.8162 -14.8162 -11.1314 -11.1314 -11.1010 -11.1010 -5.5647 -5.5647 -5.5025 -5.5025 -5.1917 -5.1917 -5.1240 -5.1240 -5.1033 -5.1033 -4.9908 -4.9908 -4.0096 -4.0096 -3.8978 -3.8978 -3.5485 -3.5485 -3.5293 -3.5293 -2.8546 -2.8546 -2.7848 -2.7848 -2.7316 -2.7316 -2.6742 -2.6742 -2.5878 -2.5878 -2.4494 -2.4494 -2.3880 -2.3880 -2.3806 -2.3806 -2.2756 -2.2756 -2.2023 -2.2023 -2.1370 -2.1370 -2.0745 -2.0745 -1.8127 -1.8127 -1.6482 -1.6482 -1.4250 -1.4250 -1.3244 -1.3244 -1.2721 -1.2721 -1.2305 -1.2305 -1.1624 -1.1624 -1.1144 -1.1144 -1.0001 -1.0001 -0.8233 -0.8233 -0.8224 -0.8224 -0.7587 -0.7587 -0.7053 -0.7053 -0.6846 -0.6846 -0.6407 -0.6407 -0.4320 -0.4320 -0.3241 -0.3241 -0.2949 -0.2949 -0.1584 -0.1584 0.3849 0.3849 0.7152 0.7152 0.8056 0.8056 0.8255 0.8255 0.9265 0.9265 1.0135 1.0135 1.2794 1.2794 6.0804 6.0804 6.1283 6.1283 6.8654 6.8654 6.9747 6.9747 7.1140 7.1140 7.3825 7.3825 9.1647 9.1647 10.3599 10.3599 10.6069 10.6069 10.8372 10.8372 11.0054 11.0054 11.3985 11.3985 11.4708 11.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2342 ( 26630 PWs) bands (ev): -22.9211 -22.9211 -22.9013 -22.9013 -21.0189 -21.0189 -21.0143 -21.0143 -20.9792 -20.9792 -20.9644 -20.9644 -20.8702 -20.8702 -20.8313 -20.8313 -20.3982 -20.3982 -20.3941 -20.3941 -20.0164 -20.0164 -19.9128 -19.9128 -18.2714 -18.2714 -18.1803 -18.1803 -14.8407 -14.8407 -14.8124 -14.8124 -11.1577 -11.1577 -11.0764 -11.0764 -5.5563 -5.5563 -5.5231 -5.5231 -5.1839 -5.1839 -5.1542 -5.1542 -5.0928 -5.0928 -4.9853 -4.9853 -3.9558 -3.9558 -3.8652 -3.8652 -3.6139 -3.6139 -3.5236 -3.5236 -2.8582 -2.8582 -2.8132 -2.8132 -2.7357 -2.7357 -2.6808 -2.6808 -2.5444 -2.5444 -2.4972 -2.4972 -2.4242 -2.4242 -2.3120 -2.3120 -2.2245 -2.2245 -2.1868 -2.1868 -2.1239 -2.1239 -2.0886 -2.0886 -1.8732 -1.8732 -1.6522 -1.6522 -1.3660 -1.3660 -1.2660 -1.2660 -1.2561 -1.2561 -1.2232 -1.2232 -1.1752 -1.1752 -1.1401 -1.1401 -1.0225 -1.0225 -0.8809 -0.8809 -0.7903 -0.7903 -0.7618 -0.7618 -0.7171 -0.7171 -0.6950 -0.6950 -0.6678 -0.6678 -0.4444 -0.4444 -0.3410 -0.3410 -0.3299 -0.3299 -0.1309 -0.1309 0.3808 0.3808 0.7703 0.7703 0.8066 0.8066 0.8493 0.8493 0.9295 0.9295 0.9836 0.9836 1.2582 1.2582 6.0575 6.0575 6.1465 6.1465 6.8576 6.8576 6.9131 6.9131 7.1061 7.1061 7.4564 7.4564 9.6514 9.6514 10.3178 10.3178 10.5418 10.5418 10.7381 10.7381 10.8033 10.8033 11.3511 11.3511 11.5065 11.5065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2167 0.0826 ( 26616 PWs) bands (ev): -22.9207 -22.9207 -22.9018 -22.9018 -21.0153 -21.0153 -21.0136 -21.0136 -20.9749 -20.9749 -20.9719 -20.9719 -20.8739 -20.8739 -20.8283 -20.8283 -20.3990 -20.3990 -20.3936 -20.3936 -20.0130 -20.0130 -19.9179 -19.9179 -18.2565 -18.2565 -18.1937 -18.1937 -14.8375 -14.8375 -14.8137 -14.8137 -11.1482 -11.1482 -11.0950 -11.0950 -5.5430 -5.5430 -5.4982 -5.4982 -5.1709 -5.1709 -5.1206 -5.1206 -5.0783 -5.0783 -4.9723 -4.9723 -4.0109 -4.0109 -3.9451 -3.9451 -3.5886 -3.5886 -3.5545 -3.5545 -2.8868 -2.8868 -2.8254 -2.8254 -2.7855 -2.7855 -2.6725 -2.6725 -2.5994 -2.5994 -2.5540 -2.5540 -2.4070 -2.4070 -2.3202 -2.3202 -2.1948 -2.1948 -2.1081 -2.1081 -2.0458 -2.0458 -1.9616 -1.9616 -1.7884 -1.7884 -1.5541 -1.5541 -1.4652 -1.4652 -1.4045 -1.4045 -1.3285 -1.3285 -1.2534 -1.2534 -1.2205 -1.2205 -1.2041 -1.2041 -1.0101 -1.0101 -0.8033 -0.8033 -0.7948 -0.7948 -0.7450 -0.7450 -0.7009 -0.7009 -0.6851 -0.6851 -0.6443 -0.6443 -0.5196 -0.5196 -0.3335 -0.3335 -0.3259 -0.3259 -0.0971 -0.0971 0.3891 0.3891 0.6770 0.6770 0.8573 0.8573 0.9023 0.9023 0.9584 0.9584 1.0550 1.0550 1.2408 1.2408 6.0600 6.0600 6.1201 6.1201 6.8491 6.8491 6.9177 6.9177 7.0496 7.0496 7.3450 7.3450 9.6530 9.6530 10.4556 10.4556 10.6133 10.6133 10.6967 10.6967 10.9008 10.9008 11.1737 11.1737 11.4948 11.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2167 0.3168 ( 26628 PWs) bands (ev): -22.9129 -22.9129 -22.9093 -22.9093 -21.0207 -21.0207 -21.0134 -21.0134 -20.9807 -20.9807 -20.9625 -20.9625 -20.8701 -20.8701 -20.8312 -20.8312 -20.3987 -20.3987 -20.3940 -20.3940 -20.0123 -20.0123 -19.9181 -19.9181 -18.2562 -18.2562 -18.1937 -18.1937 -14.8394 -14.8394 -14.8111 -14.8111 -11.1593 -11.1593 -11.0862 -11.0862 -5.5395 -5.5395 -5.5059 -5.5059 -5.1680 -5.1680 -5.1279 -5.1279 -5.0811 -5.0811 -4.9847 -4.9847 -3.9598 -3.9598 -3.8906 -3.8906 -3.6503 -3.6503 -3.5541 -3.5541 -2.9021 -2.9021 -2.8674 -2.8674 -2.7605 -2.7605 -2.6553 -2.6553 -2.5639 -2.5639 -2.5187 -2.5187 -2.4591 -2.4591 -2.3472 -2.3472 -2.1895 -2.1895 -2.1137 -2.1137 -2.0344 -2.0344 -1.9725 -1.9725 -1.7876 -1.7876 -1.5932 -1.5932 -1.4394 -1.4394 -1.3532 -1.3532 -1.2985 -1.2985 -1.2556 -1.2556 -1.2320 -1.2320 -1.2172 -1.2172 -1.0291 -1.0291 -0.8243 -0.8243 -0.7646 -0.7646 -0.7545 -0.7545 -0.7340 -0.7340 -0.6801 -0.6801 -0.6456 -0.6456 -0.5184 -0.5184 -0.3542 -0.3542 -0.3281 -0.3281 -0.0767 -0.0767 0.3910 0.3910 0.6518 0.6518 0.8914 0.8914 0.9304 0.9304 0.9660 0.9660 1.0224 1.0224 1.2330 1.2330 6.0459 6.0459 6.1169 6.1169 6.8161 6.8161 6.8866 6.8866 7.0710 7.0710 7.4121 7.4121 10.1834 10.1834 10.3555 10.3555 10.5067 10.5067 10.7061 10.7061 10.7992 10.7992 11.3852 11.3852 11.4543 11.4543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2167-0.1517 ( 26623 PWs) bands (ev): -22.9223 -22.9223 -22.8998 -22.8998 -21.0212 -21.0212 -21.0130 -21.0130 -20.9811 -20.9811 -20.9615 -20.9615 -20.8689 -20.8689 -20.8332 -20.8332 -20.3984 -20.3984 -20.3943 -20.3943 -20.0121 -20.0121 -19.9181 -19.9181 -18.2564 -18.2564 -18.1936 -18.1936 -14.8382 -14.8382 -14.8121 -14.8121 -11.1480 -11.1480 -11.0979 -11.0979 -5.5461 -5.5461 -5.4916 -5.4916 -5.1809 -5.1809 -5.1094 -5.1094 -5.0825 -5.0825 -4.9985 -4.9985 -3.9773 -3.9773 -3.8615 -3.8615 -3.6311 -3.6311 -3.5714 -3.5714 -2.9056 -2.9056 -2.8583 -2.8583 -2.7668 -2.7668 -2.6664 -2.6664 -2.5558 -2.5558 -2.5194 -2.5194 -2.4227 -2.4227 -2.3702 -2.3702 -2.1886 -2.1886 -2.1439 -2.1439 -2.0457 -2.0457 -1.9779 -1.9779 -1.7942 -1.7942 -1.6270 -1.6270 -1.4391 -1.4391 -1.3451 -1.3451 -1.3002 -1.3002 -1.2540 -1.2540 -1.2222 -1.2222 -1.1991 -1.1991 -1.0133 -1.0133 -0.8223 -0.8223 -0.7764 -0.7764 -0.7464 -0.7464 -0.7040 -0.7040 -0.6880 -0.6880 -0.6562 -0.6562 -0.5252 -0.5252 -0.3492 -0.3492 -0.3109 -0.3109 -0.0662 -0.0662 0.3853 0.3853 0.6460 0.6460 0.8746 0.8746 0.9089 0.9089 0.9625 0.9625 1.0502 1.0502 1.2447 1.2447 6.0454 6.0454 6.1034 6.1034 6.8108 6.8108 6.8973 6.8973 7.0971 7.0971 7.3981 7.3981 9.7947 9.7947 10.4368 10.4368 10.5906 10.5906 10.8772 10.8772 10.9822 10.9822 11.1651 11.1651 11.4205 11.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0075 0.0675 ( 26613 PWs) bands (ev): -22.9210 -22.9210 -22.8907 -22.8907 -21.0246 -21.0246 -21.0200 -21.0200 -20.9785 -20.9785 -20.9673 -20.9673 -20.8631 -20.8631 -20.8283 -20.8283 -20.4053 -20.4053 -20.3981 -20.3981 -20.0190 -20.0190 -19.9141 -19.9141 -18.2627 -18.2627 -18.1846 -18.1846 -14.8411 -14.8411 -14.8218 -14.8218 -11.1367 -11.1367 -11.0938 -11.0938 -5.5591 -5.5591 -5.4823 -5.4823 -5.1774 -5.1774 -5.1303 -5.1303 -5.0914 -5.0914 -4.9925 -4.9925 -3.9554 -3.9554 -3.8564 -3.8564 -3.6579 -3.6579 -3.5474 -3.5474 -2.8855 -2.8855 -2.8265 -2.8265 -2.7770 -2.7770 -2.6889 -2.6889 -2.6187 -2.6187 -2.5139 -2.5139 -2.4407 -2.4407 -2.3673 -2.3673 -2.1960 -2.1960 -2.1226 -2.1226 -2.0469 -2.0469 -1.9477 -1.9477 -1.7906 -1.7906 -1.6059 -1.6059 -1.4282 -1.4282 -1.3351 -1.3351 -1.3224 -1.3224 -1.2483 -1.2483 -1.2019 -1.2019 -1.1288 -1.1288 -1.0163 -1.0163 -0.8814 -0.8814 -0.8061 -0.8061 -0.7390 -0.7390 -0.7061 -0.7061 -0.6759 -0.6759 -0.6605 -0.6605 -0.4155 -0.4155 -0.3483 -0.3483 -0.2968 -0.2968 -0.1465 -0.1465 0.3801 0.3801 0.7337 0.7337 0.7754 0.7754 0.8400 0.8400 0.9653 0.9653 1.0708 1.0708 1.2371 1.2371 6.0469 6.0469 6.1245 6.1245 6.8056 6.8056 6.9321 6.9321 7.0790 7.0790 7.3998 7.3998 9.5782 9.5782 10.6018 10.6018 10.6804 10.6804 10.9727 10.9727 11.0251 11.0251 11.2949 11.2949 11.3990 11.3991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0075 0.3017 ( 26600 PWs) bands (ev): -22.9121 -22.9121 -22.8996 -22.8996 -21.0278 -21.0278 -21.0185 -21.0185 -20.9843 -20.9843 -20.9615 -20.9615 -20.8603 -20.8603 -20.8295 -20.8295 -20.4023 -20.4023 -20.4011 -20.4011 -20.0186 -20.0186 -19.9144 -19.9144 -18.2623 -18.2623 -18.1847 -18.1847 -14.8425 -14.8425 -14.8197 -14.8197 -11.1602 -11.1602 -11.0725 -11.0725 -5.5477 -5.5477 -5.4992 -5.4992 -5.1734 -5.1734 -5.1271 -5.1271 -5.0916 -5.0916 -4.9891 -4.9891 -3.9838 -3.9838 -3.8291 -3.8291 -3.7040 -3.7040 -3.5327 -3.5327 -2.9224 -2.9224 -2.8394 -2.8394 -2.7681 -2.7681 -2.6453 -2.6453 -2.5745 -2.5745 -2.4995 -2.4995 -2.4158 -2.4158 -2.3649 -2.3649 -2.1503 -2.1503 -2.0606 -2.0606 -2.0319 -2.0319 -1.9610 -1.9610 -1.9333 -1.9333 -1.6199 -1.6199 -1.3821 -1.3821 -1.3315 -1.3315 -1.2944 -1.2944 -1.2589 -1.2589 -1.2108 -1.2108 -1.1791 -1.1791 -1.0458 -1.0458 -0.8613 -0.8613 -0.8071 -0.8071 -0.7344 -0.7344 -0.7181 -0.7181 -0.6796 -0.6796 -0.6504 -0.6504 -0.4431 -0.4431 -0.3574 -0.3574 -0.3251 -0.3251 -0.1211 -0.1211 0.3845 0.3845 0.7513 0.7513 0.8069 0.8069 0.8711 0.8711 0.9390 0.9390 1.0368 1.0368 1.2274 1.2274 6.0312 6.0312 6.1362 6.1362 6.8006 6.8006 6.9107 6.9107 7.0662 7.0662 7.4689 7.4689 10.1092 10.1092 10.5507 10.5507 10.6885 10.6885 10.8313 10.8313 10.9113 10.9113 11.0852 11.0852 11.2794 11.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0075-0.1667 ( 26598 PWs) bands (ev): -22.9191 -22.9191 -22.8926 -22.8926 -21.0280 -21.0280 -21.0162 -21.0162 -20.9796 -20.9796 -20.9660 -20.9660 -20.8620 -20.8620 -20.8299 -20.8299 -20.4048 -20.4048 -20.3985 -20.3985 -20.0192 -20.0192 -19.9141 -19.9141 -18.2625 -18.2625 -18.1846 -18.1846 -14.8417 -14.8417 -14.8207 -14.8207 -11.1431 -11.1431 -11.0888 -11.0888 -5.5457 -5.5457 -5.4963 -5.4963 -5.1701 -5.1701 -5.1318 -5.1318 -5.0721 -5.0721 -5.0014 -5.0014 -4.0182 -4.0182 -3.8537 -3.8537 -3.6528 -3.6528 -3.5409 -3.5409 -2.9525 -2.9525 -2.8526 -2.8526 -2.7613 -2.7613 -2.6352 -2.6352 -2.5726 -2.5726 -2.4965 -2.4965 -2.3945 -2.3945 -2.3251 -2.3251 -2.2014 -2.2014 -2.1208 -2.1208 -2.0694 -2.0694 -1.9912 -1.9912 -1.7754 -1.7754 -1.6236 -1.6236 -1.4210 -1.4210 -1.3322 -1.3322 -1.2939 -1.2939 -1.2501 -1.2501 -1.1898 -1.1898 -1.1320 -1.1320 -1.0142 -1.0142 -0.9122 -0.9122 -0.8023 -0.8023 -0.7552 -0.7552 -0.7061 -0.7061 -0.6858 -0.6858 -0.6321 -0.6321 -0.4610 -0.4610 -0.3426 -0.3426 -0.3296 -0.3296 -0.1306 -0.1306 0.3855 0.3855 0.7439 0.7439 0.7757 0.7757 0.8154 0.8154 0.9600 0.9600 1.0719 1.0719 1.2472 1.2472 6.0208 6.0208 6.1369 6.1369 6.8155 6.8155 6.9211 6.9211 7.0647 7.0647 7.4659 7.4659 9.8209 9.8209 10.5653 10.5653 10.6081 10.6081 10.8865 10.8865 11.0637 11.0637 11.2066 11.2066 11.3842 11.3843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242 0.1501 ( 26641 PWs) bands (ev): -22.9110 -22.9110 -22.9007 -22.9007 -21.0260 -21.0260 -21.0175 -21.0175 -20.9804 -20.9804 -20.9671 -20.9671 -20.8640 -20.8640 -20.8263 -20.8263 -20.4050 -20.4050 -20.3987 -20.3987 -20.0160 -20.0160 -19.9184 -19.9184 -18.2524 -18.2524 -18.1932 -18.1932 -14.8405 -14.8405 -14.8203 -14.8203 -11.1499 -11.1499 -11.0885 -11.0885 -5.5520 -5.5520 -5.4906 -5.4906 -5.1745 -5.1745 -5.1321 -5.1321 -5.0792 -5.0792 -4.9761 -4.9761 -3.9529 -3.9529 -3.8530 -3.8530 -3.6727 -3.6727 -3.5548 -3.5548 -2.9090 -2.9090 -2.8580 -2.8580 -2.7457 -2.7457 -2.6678 -2.6678 -2.5910 -2.5910 -2.5210 -2.5210 -2.4179 -2.4179 -2.3394 -2.3394 -2.1837 -2.1837 -2.1374 -2.1374 -2.0503 -2.0503 -1.9612 -1.9612 -1.7795 -1.7795 -1.5741 -1.5741 -1.4276 -1.4276 -1.3953 -1.3953 -1.3237 -1.3237 -1.2874 -1.2874 -1.2285 -1.2285 -1.1735 -1.1735 -1.0303 -1.0303 -0.8588 -0.8588 -0.8081 -0.8081 -0.7125 -0.7125 -0.7026 -0.7026 -0.6815 -0.6815 -0.6461 -0.6461 -0.4834 -0.4834 -0.3517 -0.3517 -0.3227 -0.3227 -0.0995 -0.0995 0.3872 0.3872 0.6943 0.6943 0.8476 0.8476 0.9050 0.9050 1.0050 1.0050 1.0547 1.0547 1.1995 1.1995 6.0518 6.0518 6.1079 6.1079 6.8335 6.8335 6.8992 6.8992 7.0105 7.0105 7.4070 7.4070 10.0118 10.0118 10.5813 10.5813 10.7225 10.7225 10.7831 10.7831 10.9425 10.9425 11.1498 11.1498 11.3359 11.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242 0.3843 ( 26634 PWs) bands (ev): -22.9113 -22.9113 -22.9002 -22.9002 -21.0285 -21.0285 -21.0173 -21.0173 -20.9870 -20.9870 -20.9579 -20.9579 -20.8606 -20.8606 -20.8310 -20.8310 -20.4033 -20.4033 -20.4004 -20.4004 -20.0152 -20.0152 -19.9186 -19.9186 -18.2522 -18.2522 -18.1932 -18.1932 -14.8411 -14.8411 -14.8187 -14.8187 -11.1517 -11.1517 -11.0897 -11.0897 -5.5448 -5.5448 -5.4946 -5.4946 -5.1654 -5.1654 -5.1337 -5.1337 -5.0623 -5.0623 -5.0036 -5.0036 -3.9909 -3.9909 -3.7962 -3.7962 -3.7099 -3.7099 -3.5396 -3.5396 -2.9345 -2.9345 -2.8635 -2.8635 -2.7606 -2.7606 -2.6449 -2.6449 -2.5554 -2.5554 -2.4630 -2.4630 -2.4107 -2.4107 -2.3406 -2.3406 -2.1734 -2.1734 -2.1510 -2.1510 -2.0553 -2.0553 -1.9450 -1.9450 -1.8147 -1.8147 -1.6352 -1.6352 -1.4250 -1.4250 -1.3655 -1.3655 -1.3157 -1.3157 -1.2645 -1.2645 -1.2500 -1.2500 -1.2284 -1.2284 -1.0184 -1.0184 -0.8212 -0.8212 -0.7921 -0.7921 -0.7446 -0.7446 -0.7040 -0.7040 -0.6928 -0.6928 -0.6529 -0.6529 -0.5034 -0.5034 -0.3456 -0.3456 -0.3199 -0.3199 -0.0724 -0.0724 0.3849 0.3849 0.6840 0.6840 0.8648 0.8648 0.9226 0.9226 0.9879 0.9879 1.0317 1.0317 1.2102 1.2102 6.0383 6.0383 6.1074 6.1074 6.8008 6.8008 6.8916 6.8916 7.0442 7.0442 7.4598 7.4598 10.4583 10.4583 10.5120 10.5120 10.6839 10.6839 10.7670 10.7670 10.7899 10.7899 11.2002 11.2002 11.3572 11.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242-0.0841 ( 26626 PWs) bands (ev): -22.9165 -22.9165 -22.8951 -22.8951 -21.0256 -21.0256 -21.0193 -21.0193 -20.9820 -20.9820 -20.9644 -20.9644 -20.8602 -20.8602 -20.8302 -20.8302 -20.4050 -20.4050 -20.3988 -20.3988 -20.0161 -20.0161 -19.9183 -19.9183 -18.2524 -18.2524 -18.1931 -18.1931 -14.8406 -14.8406 -14.8195 -14.8195 -11.1384 -11.1384 -11.1019 -11.1019 -5.5497 -5.5497 -5.4843 -5.4843 -5.1764 -5.1764 -5.1157 -5.1157 -5.0755 -5.0755 -4.9906 -4.9906 -4.0016 -4.0016 -3.8531 -3.8531 -3.6432 -3.6432 -3.5555 -3.5555 -2.9372 -2.9372 -2.8464 -2.8464 -2.7651 -2.7651 -2.6363 -2.6363 -2.5421 -2.5421 -2.4707 -2.4707 -2.4300 -2.4300 -2.3366 -2.3366 -2.2471 -2.2471 -2.1643 -2.1643 -2.0621 -2.0621 -1.9907 -1.9907 -1.7460 -1.7460 -1.5935 -1.5935 -1.4660 -1.4660 -1.3403 -1.3403 -1.3224 -1.3224 -1.2732 -1.2732 -1.2130 -1.2130 -1.1731 -1.1731 -1.0141 -1.0141 -0.8570 -0.8570 -0.7864 -0.7864 -0.7157 -0.7157 -0.7022 -0.7022 -0.6799 -0.6799 -0.6516 -0.6516 -0.5209 -0.5209 -0.3497 -0.3497 -0.3297 -0.3297 -0.0715 -0.0715 0.3856 0.3856 0.6579 0.6579 0.8381 0.8381 0.8736 0.8736 1.0253 1.0253 1.0725 1.0725 1.2136 1.2136 6.0333 6.0333 6.1115 6.1115 6.8037 6.8037 6.9076 6.9076 7.0621 7.0621 7.4160 7.4160 9.9881 9.9881 10.5332 10.5332 10.6893 10.6893 10.9563 10.9563 11.0226 11.0226 11.1858 11.1858 11.2645 11.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2092-0.0150 ( 26621 PWs) bands (ev): -22.9163 -22.9163 -22.8953 -22.8953 -21.0268 -21.0268 -21.0166 -21.0166 -20.9803 -20.9803 -20.9658 -20.9658 -20.8643 -20.8643 -20.8280 -20.8280 -20.4058 -20.4058 -20.3981 -20.3981 -20.0148 -20.0148 -19.9195 -19.9195 -18.2449 -18.2449 -18.2006 -18.2006 -14.8403 -14.8403 -14.8208 -14.8208 -11.1374 -11.1374 -11.1000 -11.1000 -5.5473 -5.5473 -5.4865 -5.4865 -5.1759 -5.1759 -5.1411 -5.1411 -5.0606 -5.0606 -4.9986 -4.9986 -3.9554 -3.9554 -3.8761 -3.8761 -3.6451 -3.6451 -3.5600 -3.5600 -2.9067 -2.9067 -2.8520 -2.8520 -2.7420 -2.7420 -2.6680 -2.6680 -2.5582 -2.5582 -2.5009 -2.5009 -2.4576 -2.4576 -2.3541 -2.3541 -2.2734 -2.2734 -2.1293 -2.1293 -2.0494 -2.0494 -1.8793 -1.8793 -1.7473 -1.7473 -1.5875 -1.5875 -1.4613 -1.4613 -1.3792 -1.3792 -1.3391 -1.3391 -1.2669 -1.2669 -1.2227 -1.2227 -1.1844 -1.1844 -1.0058 -1.0058 -0.8571 -0.8571 -0.7841 -0.7841 -0.7351 -0.7351 -0.7042 -0.7042 -0.6829 -0.6829 -0.6598 -0.6598 -0.4994 -0.4994 -0.3320 -0.3320 -0.3051 -0.3051 -0.1383 -0.1383 0.3850 0.3850 0.6974 0.6974 0.8215 0.8215 0.8968 0.8968 1.0057 1.0057 1.0691 1.0691 1.2222 1.2222 6.0486 6.0486 6.1056 6.1056 6.8203 6.8203 6.9101 6.9101 7.0316 7.0316 7.4079 7.4079 9.8976 9.8976 10.6303 10.6303 10.7510 10.7510 10.8982 10.8982 10.9290 10.9290 11.2033 11.2033 11.2426 11.2426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2092 0.2192 ( 26628 PWs) bands (ev): -22.9137 -22.9137 -22.8977 -22.8977 -21.0261 -21.0261 -21.0209 -21.0209 -20.9862 -20.9862 -20.9585 -20.9585 -20.8589 -20.8589 -20.8316 -20.8316 -20.4036 -20.4036 -20.4003 -20.4003 -20.0142 -20.0142 -19.9197 -19.9197 -18.2448 -18.2448 -18.2005 -18.2005 -14.8412 -14.8412 -14.8189 -14.8189 -11.1497 -11.1497 -11.0906 -11.0906 -5.5480 -5.5480 -5.4833 -5.4833 -5.1709 -5.1709 -5.1291 -5.1291 -5.0764 -5.0764 -5.0010 -5.0010 -3.9804 -3.9804 -3.8140 -3.8140 -3.7093 -3.7093 -3.5360 -3.5360 -2.8904 -2.8904 -2.8420 -2.8420 -2.7537 -2.7537 -2.6555 -2.6555 -2.5755 -2.5755 -2.4972 -2.4972 -2.4167 -2.4167 -2.3538 -2.3538 -2.2657 -2.2657 -2.1280 -2.1280 -2.0020 -2.0020 -1.9415 -1.9415 -1.8637 -1.8637 -1.5501 -1.5501 -1.4231 -1.4231 -1.3934 -1.3934 -1.3512 -1.3512 -1.2799 -1.2799 -1.2063 -1.2063 -1.1780 -1.1780 -1.0336 -1.0336 -0.8589 -0.8589 -0.7625 -0.7625 -0.7198 -0.7198 -0.7064 -0.7064 -0.6880 -0.6880 -0.6500 -0.6500 -0.5055 -0.5055 -0.3417 -0.3417 -0.3195 -0.3195 -0.0946 -0.0946 0.3895 0.3895 0.6436 0.6436 0.8630 0.8630 0.9053 0.9053 1.0020 1.0020 1.0666 1.0666 1.2125 1.2125 6.0460 6.0460 6.1068 6.1068 6.7791 6.7791 6.9083 6.9083 7.0665 7.0665 7.4312 7.4312 10.1982 10.1982 10.5967 10.5967 10.7169 10.7169 10.8051 10.8051 11.0709 11.0709 11.1193 11.1193 11.3134 11.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2092-0.2492 ( 26620 PWs) bands (ev): -22.9085 -22.9085 -22.9031 -22.9031 -21.0269 -21.0269 -21.0178 -21.0178 -20.9802 -20.9802 -20.9665 -20.9665 -20.8617 -20.8617 -20.8282 -20.8282 -20.4046 -20.4046 -20.3993 -20.3993 -20.0153 -20.0153 -19.9195 -19.9195 -18.2447 -18.2447 -18.2006 -18.2006 -14.8411 -14.8411 -14.8194 -14.8194 -11.1525 -11.1525 -11.0862 -11.0862 -5.5377 -5.5377 -5.4958 -5.4958 -5.1683 -5.1683 -5.1294 -5.1294 -5.0810 -5.0810 -4.9816 -4.9816 -3.9909 -3.9909 -3.8929 -3.8929 -3.6566 -3.6566 -3.5449 -3.5449 -2.9267 -2.9267 -2.8317 -2.8317 -2.7408 -2.7408 -2.6541 -2.6541 -2.5677 -2.5677 -2.4869 -2.4869 -2.4144 -2.4144 -2.3354 -2.3354 -2.2206 -2.2206 -2.1596 -2.1596 -2.0676 -2.0676 -1.9280 -1.9280 -1.8013 -1.8013 -1.5438 -1.5438 -1.4637 -1.4637 -1.3555 -1.3555 -1.3088 -1.3088 -1.2532 -1.2532 -1.2155 -1.2155 -1.1951 -1.1951 -1.0290 -1.0290 -0.8853 -0.8853 -0.7755 -0.7755 -0.7250 -0.7250 -0.7034 -0.7034 -0.6742 -0.6742 -0.6448 -0.6448 -0.5151 -0.5151 -0.3544 -0.3544 -0.3328 -0.3328 -0.1176 -0.1176 0.3899 0.3899 0.6497 0.6497 0.8300 0.8300 0.9359 0.9359 1.0148 1.0148 1.0459 1.0459 1.2196 1.2196 6.0349 6.0349 6.1146 6.1146 6.8088 6.8088 6.9018 6.9018 7.0478 7.0478 7.4378 7.4378 10.2139 10.2139 10.6350 10.6350 10.7255 10.7255 10.7908 10.7908 10.8465 10.8465 11.1394 11.1394 11.2874 11.2874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0150 0.1350 ( 26636 PWs) bands (ev): -22.9070 -22.9070 -22.8871 -22.8871 -21.0387 -21.0387 -21.0368 -21.0368 -20.9774 -20.9774 -20.9607 -20.9607 -20.8456 -20.8456 -20.8279 -20.8279 -20.4164 -20.4164 -20.4056 -20.4056 -20.0224 -20.0224 -19.9167 -19.9167 -18.2443 -18.2443 -18.1954 -18.1954 -14.8431 -14.8431 -14.8345 -14.8345 -11.1493 -11.1493 -11.0789 -11.0789 -5.5329 -5.5329 -5.4609 -5.4609 -5.1431 -5.1431 -5.1125 -5.1125 -5.0681 -5.0681 -4.9937 -4.9937 -3.9776 -3.9776 -3.9027 -3.9027 -3.7148 -3.7148 -3.5797 -3.5797 -3.0084 -3.0084 -2.8865 -2.8865 -2.8165 -2.8165 -2.7260 -2.7260 -2.5272 -2.5272 -2.4696 -2.4696 -2.4080 -2.4080 -2.2990 -2.2990 -2.1315 -2.1315 -2.0253 -2.0253 -1.9567 -1.9567 -1.9171 -1.9171 -1.7895 -1.7895 -1.5549 -1.5549 -1.4481 -1.4481 -1.3948 -1.3948 -1.3395 -1.3395 -1.3118 -1.3118 -1.2507 -1.2507 -1.1402 -1.1402 -1.0397 -1.0397 -0.9671 -0.9671 -0.7984 -0.7984 -0.7044 -0.7044 -0.6922 -0.6922 -0.6652 -0.6652 -0.6334 -0.6334 -0.4267 -0.4267 -0.3782 -0.3782 -0.2938 -0.2938 -0.1274 -0.1274 0.3818 0.3818 0.7417 0.7417 0.7642 0.7642 0.9170 0.9170 0.9856 0.9856 1.0749 1.0749 1.1970 1.1970 6.0255 6.0255 6.0752 6.0752 6.7448 6.7448 6.8335 6.8335 7.1302 7.1302 7.3935 7.3935 10.3748 10.3748 10.6915 10.6915 10.7844 10.7844 10.9262 10.9262 11.0816 11.0816 11.1178 11.1178 11.3198 11.3198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0150 0.3692 ( 26594 PWs) bands (ev): -22.9060 -22.9060 -22.8881 -22.8881 -21.0460 -21.0460 -21.0282 -21.0282 -20.9773 -20.9773 -20.9608 -20.9608 -20.8456 -20.8456 -20.8292 -20.8292 -20.4132 -20.4132 -20.4087 -20.4087 -20.0228 -20.0228 -19.9166 -19.9166 -18.2441 -18.2441 -18.1954 -18.1954 -14.8416 -14.8416 -14.8354 -14.8354 -11.1469 -11.1469 -11.0825 -11.0825 -5.5181 -5.5181 -5.4787 -5.4787 -5.1293 -5.1293 -5.1130 -5.1130 -5.0672 -5.0672 -5.0063 -5.0063 -4.0165 -4.0165 -3.8351 -3.8351 -3.7268 -3.7268 -3.6009 -3.6009 -3.0613 -3.0613 -2.9242 -2.9242 -2.7890 -2.7890 -2.6850 -2.6850 -2.5630 -2.5630 -2.4324 -2.4324 -2.3504 -2.3504 -2.3012 -2.3012 -2.0850 -2.0850 -2.0465 -2.0465 -1.9591 -1.9591 -1.8564 -1.8564 -1.7842 -1.7842 -1.5852 -1.5852 -1.4807 -1.4807 -1.4430 -1.4430 -1.3678 -1.3678 -1.3253 -1.3253 -1.2272 -1.2272 -1.1564 -1.1564 -1.0267 -1.0267 -0.9003 -0.9003 -0.8108 -0.8108 -0.7343 -0.7343 -0.6781 -0.6781 -0.6553 -0.6553 -0.6441 -0.6441 -0.4663 -0.4663 -0.3710 -0.3710 -0.3136 -0.3136 -0.1177 -0.1177 0.3826 0.3826 0.7678 0.7678 0.8104 0.8104 0.8811 0.8811 0.9853 0.9853 1.0578 1.0578 1.1876 1.1876 5.9952 5.9952 6.0857 6.0857 6.7509 6.7509 6.8308 6.8308 7.1116 7.1116 7.4624 7.4624 10.6474 10.6474 10.6890 10.6890 10.8028 10.8028 10.8702 10.8702 11.0397 11.0397 11.1634 11.1634 11.2505 11.2505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0150-0.0992 ( 26597 PWs) bands (ev): -22.9098 -22.9098 -22.8843 -22.8843 -21.0461 -21.0461 -21.0275 -21.0275 -20.9698 -20.9698 -20.9673 -20.9673 -20.8474 -20.8474 -20.8289 -20.8289 -20.4143 -20.4143 -20.4076 -20.4076 -20.0231 -20.0231 -19.9163 -19.9163 -18.2443 -18.2443 -18.1953 -18.1953 -14.8434 -14.8434 -14.8338 -14.8338 -11.1218 -11.1218 -11.1067 -11.1067 -5.5235 -5.5235 -5.4770 -5.4770 -5.1389 -5.1389 -5.0977 -5.0977 -5.0824 -5.0824 -5.0125 -5.0125 -3.9582 -3.9582 -3.8045 -3.8045 -3.7205 -3.7205 -3.6353 -3.6353 -3.0717 -3.0717 -2.9068 -2.9068 -2.8531 -2.8531 -2.7370 -2.7370 -2.5838 -2.5838 -2.4087 -2.4087 -2.3307 -2.3307 -2.2829 -2.2829 -2.1247 -2.1247 -2.0423 -2.0423 -1.9753 -1.9753 -1.8229 -1.8229 -1.7228 -1.7228 -1.5976 -1.5976 -1.5223 -1.5223 -1.4372 -1.4372 -1.3653 -1.3653 -1.2914 -1.2914 -1.2104 -1.2104 -1.1428 -1.1428 -0.9941 -0.9941 -0.9521 -0.9521 -0.8017 -0.8017 -0.7334 -0.7334 -0.6927 -0.6927 -0.6630 -0.6630 -0.6426 -0.6426 -0.4697 -0.4697 -0.3649 -0.3649 -0.3132 -0.3132 -0.1225 -0.1225 0.3784 0.3784 0.7610 0.7610 0.8032 0.8032 0.8808 0.8808 0.9892 0.9892 1.0722 1.0722 1.1893 1.1893 5.9948 5.9948 6.0754 6.0754 6.7575 6.7575 6.8193 6.8193 7.1122 7.1122 7.4646 7.4646 10.4282 10.4282 10.6652 10.6652 10.8329 10.8329 10.9111 10.9111 11.1031 11.1031 11.1652 11.1652 11.3036 11.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2317 0.2176 ( 26626 PWs) bands (ev): -22.9001 -22.9001 -22.8939 -22.8939 -21.0424 -21.0424 -21.0312 -21.0312 -20.9803 -20.9803 -20.9582 -20.9582 -20.8466 -20.8466 -20.8281 -20.8281 -20.4159 -20.4159 -20.4068 -20.4068 -20.0196 -20.0196 -19.9204 -19.9204 -18.2368 -18.2368 -18.2014 -18.2014 -14.8416 -14.8416 -14.8348 -14.8348 -11.1444 -11.1444 -11.0861 -11.0861 -5.5416 -5.5416 -5.4857 -5.4857 -5.1677 -5.1677 -5.1319 -5.1319 -5.0710 -5.0710 -5.0010 -5.0010 -3.9948 -3.9948 -3.8126 -3.8126 -3.6525 -3.6525 -3.5656 -3.5656 -2.9216 -2.9216 -2.8489 -2.8489 -2.7472 -2.7472 -2.6923 -2.6923 -2.5005 -2.5005 -2.4417 -2.4417 -2.3680 -2.3680 -2.3520 -2.3520 -2.2001 -2.2001 -2.1255 -2.1255 -2.0311 -2.0311 -1.9997 -1.9997 -1.9040 -1.9040 -1.6261 -1.6261 -1.4236 -1.4236 -1.3708 -1.3708 -1.3022 -1.3022 -1.2822 -1.2822 -1.2244 -1.2244 -1.1664 -1.1664 -1.0180 -1.0180 -0.8960 -0.8960 -0.8020 -0.8020 -0.7262 -0.7262 -0.6998 -0.6998 -0.6861 -0.6861 -0.6512 -0.6512 -0.4653 -0.4653 -0.3517 -0.3517 -0.2944 -0.2944 -0.1243 -0.1243 0.3820 0.3820 0.7311 0.7311 0.8392 0.8392 0.9417 0.9417 0.9854 0.9854 1.0552 1.0552 1.1621 1.1621 6.0381 6.0381 6.0774 6.0774 6.7964 6.7964 6.8427 6.8427 7.1029 7.1029 7.4591 7.4591 10.4159 10.4159 10.5041 10.5041 10.7354 10.7354 10.9325 10.9325 11.0307 11.0307 11.1374 11.1374 11.4368 11.4368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2317 0.4518 ( 26638 PWs) bands (ev): -22.9041 -22.9041 -22.8899 -22.8899 -21.0446 -21.0446 -21.0287 -21.0287 -20.9807 -20.9807 -20.9571 -20.9571 -20.8448 -20.8448 -20.8311 -20.8311 -20.4125 -20.4125 -20.4100 -20.4100 -20.0199 -20.0199 -19.9202 -19.9202 -18.2367 -18.2367 -18.2013 -18.2013 -14.8422 -14.8422 -14.8335 -14.8335 -11.1320 -11.1320 -11.0999 -11.0999 -5.5364 -5.5364 -5.4922 -5.4922 -5.1601 -5.1601 -5.1176 -5.1176 -5.0793 -5.0793 -5.0167 -5.0167 -3.9959 -3.9959 -3.7613 -3.7613 -3.6875 -3.6875 -3.5702 -3.5702 -2.9637 -2.9637 -2.8658 -2.8658 -2.7329 -2.7329 -2.6888 -2.6888 -2.5026 -2.5026 -2.4205 -2.4205 -2.3755 -2.3755 -2.2772 -2.2772 -2.2153 -2.2153 -2.1641 -2.1641 -2.0483 -2.0483 -2.0086 -2.0086 -1.7776 -1.7776 -1.6798 -1.6798 -1.4676 -1.4676 -1.3919 -1.3919 -1.3313 -1.3313 -1.2610 -1.2610 -1.2116 -1.2116 -1.1632 -1.1632 -1.0030 -1.0030 -0.8779 -0.8779 -0.8032 -0.8032 -0.7277 -0.7277 -0.6892 -0.6892 -0.6821 -0.6821 -0.6528 -0.6528 -0.5090 -0.5090 -0.3454 -0.3454 -0.3094 -0.3094 -0.1066 -0.1066 0.3831 0.3831 0.7287 0.7287 0.8746 0.8746 0.9139 0.9139 0.9969 0.9969 1.0404 1.0404 1.1595 1.1595 6.0354 6.0354 6.0719 6.0719 6.7850 6.7850 6.8469 6.8469 7.1023 7.1023 7.4936 7.4936 10.4739 10.4739 10.5450 10.5450 10.6970 10.6970 10.9510 10.9510 11.0737 11.0737 11.2513 11.2513 11.3817 11.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2317-0.0166 ( 26618 PWs) bands (ev): -22.9038 -22.9038 -22.8903 -22.8903 -21.0407 -21.0407 -21.0337 -21.0337 -20.9711 -20.9711 -20.9671 -20.9671 -20.8468 -20.8468 -20.8268 -20.8268 -20.4148 -20.4148 -20.4078 -20.4078 -20.0206 -20.0206 -19.9201 -19.9201 -18.2369 -18.2369 -18.2013 -18.2013 -14.8426 -14.8426 -14.8334 -14.8334 -11.1373 -11.1373 -11.0933 -11.0933 -5.5440 -5.5440 -5.4915 -5.4915 -5.1693 -5.1693 -5.1229 -5.1229 -5.0981 -5.0981 -4.9903 -4.9903 -3.8776 -3.8776 -3.7946 -3.7946 -3.6905 -3.6905 -3.6136 -3.6136 -2.9530 -2.9530 -2.8444 -2.8444 -2.7505 -2.7505 -2.6970 -2.6970 -2.5501 -2.5501 -2.4524 -2.4524 -2.3604 -2.3604 -2.3039 -2.3039 -2.2612 -2.2612 -2.1603 -2.1603 -2.0909 -2.0909 -1.9649 -1.9649 -1.8033 -1.8033 -1.5809 -1.5809 -1.4531 -1.4531 -1.4081 -1.4081 -1.3324 -1.3324 -1.2488 -1.2488 -1.1908 -1.1908 -1.1253 -1.1253 -1.0307 -1.0307 -0.9059 -0.9059 -0.7865 -0.7865 -0.7070 -0.7070 -0.6945 -0.6945 -0.6734 -0.6734 -0.6502 -0.6502 -0.4897 -0.4897 -0.3779 -0.3779 -0.3161 -0.3161 -0.1007 -0.1007 0.3834 0.3834 0.7120 0.7120 0.8283 0.8283 0.9401 0.9401 1.0016 1.0016 1.0572 1.0572 1.1677 1.1677 6.0351 6.0351 6.0763 6.0763 6.7966 6.7966 6.8332 6.8332 7.1155 7.1155 7.4390 7.4390 10.4526 10.4526 10.5606 10.5606 10.7460 10.7460 10.9400 10.9400 11.0663 11.0663 11.2029 11.2029 11.3280 11.3280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2017 0.0525 ( 26642 PWs) bands (ev): -22.9048 -22.9048 -22.8892 -22.8892 -21.0428 -21.0428 -21.0307 -21.0307 -20.9803 -20.9803 -20.9573 -20.9573 -20.8459 -20.8459 -20.8300 -20.8300 -20.4162 -20.4162 -20.4065 -20.4065 -20.0189 -20.0189 -19.9210 -19.9210 -18.2277 -18.2277 -18.2104 -18.2104 -14.8428 -14.8428 -14.8338 -14.8338 -11.1339 -11.1339 -11.0961 -11.0961 -5.5435 -5.5435 -5.4814 -5.4814 -5.1761 -5.1761 -5.1069 -5.1069 -5.0802 -5.0802 -5.0130 -5.0130 -4.0092 -4.0092 -3.7970 -3.7970 -3.6613 -3.6613 -3.5527 -3.5527 -2.9031 -2.9031 -2.8619 -2.8619 -2.7468 -2.7468 -2.6946 -2.6946 -2.5631 -2.5631 -2.4636 -2.4636 -2.3621 -2.3621 -2.2938 -2.2938 -2.2301 -2.2301 -2.1319 -2.1319 -2.0306 -2.0306 -1.9665 -1.9665 -1.8539 -1.8539 -1.6274 -1.6274 -1.4220 -1.4220 -1.3854 -1.3854 -1.3150 -1.3150 -1.2933 -1.2933 -1.2286 -1.2286 -1.1506 -1.1506 -1.0062 -1.0062 -0.8969 -0.8969 -0.8074 -0.8074 -0.7202 -0.7202 -0.7060 -0.7060 -0.6821 -0.6821 -0.6489 -0.6489 -0.4867 -0.4867 -0.3371 -0.3371 -0.2847 -0.2847 -0.1506 -0.1506 0.3832 0.3832 0.7421 0.7421 0.8265 0.8265 0.8789 0.8789 1.0334 1.0334 1.1011 1.1011 1.1375 1.1375 6.0368 6.0368 6.0745 6.0745 6.7924 6.7924 6.8397 6.8397 7.1205 7.1205 7.4653 7.4653 10.3702 10.3702 10.5719 10.5719 10.6672 10.6672 10.8563 10.8563 11.0385 11.0385 11.1680 11.1680 11.3882 11.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2017 0.2867 ( 26618 PWs) bands (ev): -22.9008 -22.9008 -22.8932 -22.8932 -21.0405 -21.0405 -21.0344 -21.0344 -20.9789 -20.9789 -20.9593 -20.9593 -20.8446 -20.8446 -20.8289 -20.8289 -20.4141 -20.4141 -20.4086 -20.4086 -20.0196 -20.0196 -19.9209 -19.9209 -18.2276 -18.2276 -18.2104 -18.2104 -14.8420 -14.8420 -14.8339 -14.8339 -11.1459 -11.1459 -11.0851 -11.0851 -5.5417 -5.5417 -5.4889 -5.4889 -5.1624 -5.1624 -5.1227 -5.1227 -5.0917 -5.0917 -4.9906 -4.9906 -3.9642 -3.9642 -3.8274 -3.8274 -3.6805 -3.6805 -3.5617 -3.5617 -2.9073 -2.9073 -2.8435 -2.8435 -2.7551 -2.7551 -2.6697 -2.6697 -2.5263 -2.5263 -2.4924 -2.4924 -2.3696 -2.3696 -2.2809 -2.2809 -2.2335 -2.2335 -2.1502 -2.1502 -2.1069 -2.1069 -1.9373 -1.9373 -1.8558 -1.8558 -1.5940 -1.5940 -1.4484 -1.4484 -1.3987 -1.3987 -1.3491 -1.3491 -1.2561 -1.2561 -1.1838 -1.1838 -1.1432 -1.1432 -1.0447 -1.0447 -0.8913 -0.8913 -0.7851 -0.7851 -0.7155 -0.7155 -0.6975 -0.6975 -0.6730 -0.6730 -0.6414 -0.6414 -0.4850 -0.4850 -0.3701 -0.3701 -0.3070 -0.3070 -0.1152 -0.1152 0.3843 0.3843 0.7117 0.7117 0.8344 0.8344 0.8974 0.8974 1.0134 1.0134 1.1026 1.1026 1.1452 1.1452 6.0348 6.0348 6.0842 6.0842 6.7709 6.7709 6.8557 6.8557 7.1302 7.1302 7.4475 7.4475 10.5232 10.5232 10.5683 10.5683 10.7254 10.7254 10.8998 10.8998 11.0480 11.0480 11.2077 11.2077 11.3993 11.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2017-0.1817 ( 26623 PWs) bands (ev): -22.9031 -22.9031 -22.8910 -22.8910 -21.0445 -21.0445 -21.0288 -21.0288 -20.9714 -20.9714 -20.9666 -20.9666 -20.8478 -20.8478 -20.8272 -20.8272 -20.4135 -20.4135 -20.4092 -20.4092 -20.0200 -20.0200 -19.9207 -19.9207 -18.2276 -18.2276 -18.2104 -18.2104 -14.8418 -14.8418 -14.8344 -14.8344 -11.1344 -11.1344 -11.0954 -11.0954 -5.5341 -5.5341 -5.4998 -5.4998 -5.1669 -5.1669 -5.1329 -5.1329 -5.0811 -5.0811 -5.0021 -5.0021 -3.9165 -3.9165 -3.7846 -3.7846 -3.6821 -3.6821 -3.6095 -3.6095 -2.9724 -2.9724 -2.8271 -2.8271 -2.7757 -2.7757 -2.6648 -2.6648 -2.5373 -2.5373 -2.5067 -2.5067 -2.3584 -2.3584 -2.2635 -2.2635 -2.2284 -2.2284 -2.1701 -2.1701 -2.0465 -2.0465 -1.9817 -1.9817 -1.7497 -1.7497 -1.6423 -1.6423 -1.4702 -1.4702 -1.4073 -1.4073 -1.3017 -1.3017 -1.2384 -1.2384 -1.1955 -1.1955 -1.1471 -1.1471 -1.0101 -1.0101 -0.9314 -0.9314 -0.7996 -0.7996 -0.7256 -0.7256 -0.6916 -0.6916 -0.6680 -0.6680 -0.6439 -0.6439 -0.5041 -0.5041 -0.3686 -0.3686 -0.3069 -0.3069 -0.1370 -0.1370 0.3842 0.3842 0.7436 0.7436 0.8431 0.8431 0.8850 0.8850 1.0297 1.0297 1.0883 1.0883 1.1360 1.1360 6.0219 6.0219 6.0729 6.0729 6.7920 6.7920 6.8407 6.8407 7.1171 7.1171 7.4803 7.4803 10.3523 10.3523 10.6081 10.6081 10.7833 10.7833 10.8886 10.8886 11.1491 11.1491 11.2729 11.2730 11.3399 11.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9113 ev ! total energy = -830.37630828 Ry Harris-Foulkes estimate = -830.37630828 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -467.99167019 Ry hartree contribution = 304.21875715 Ry xc contribution = -180.27773225 Ry ewald contribution = -486.32566299 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CsHIF7.save init_run : 9.28s CPU 9.55s WALL ( 1 calls) electrons : 384.52s CPU 387.20s WALL ( 1 calls) Called by init_run: wfcinit : 8.45s CPU 8.58s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 337.19s CPU 339.41s WALL ( 12 calls) sum_band : 44.04s CPU 44.46s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.12s WALL ( 13 calls) newd : 3.25s CPU 3.29s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.91s WALL ( 575 calls) cegterg : 325.20s CPU 327.33s WALL ( 276 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.51s WALL ( 276 calls) addusdens : 0.73s CPU 0.73s WALL ( 12 calls) Called by *egterg: h_psi : 220.12s CPU 222.08s WALL ( 1269 calls) s_psi : 13.54s CPU 13.42s WALL ( 1269 calls) g_psi : 0.33s CPU 0.35s WALL ( 970 calls) cdiaghg : 56.08s CPU 56.29s WALL ( 1246 calls) cegterg:over : 15.70s CPU 15.77s WALL ( 970 calls) cegterg:upda : 12.36s CPU 12.33s WALL ( 970 calls) cegterg:last : 4.76s CPU 4.76s WALL ( 276 calls) cdiaghg:chol : 2.51s CPU 2.52s WALL ( 1246 calls) cdiaghg:inve : 1.92s CPU 1.98s WALL ( 1246 calls) cdiaghg:para : 4.12s CPU 4.18s WALL ( 2492 calls) Called by h_psi: h_psi:vloc : 186.34s CPU 188.36s WALL ( 1269 calls) h_psi:vnl : 32.83s CPU 32.83s WALL ( 1269 calls) add_vuspsi : 16.72s CPU 16.71s WALL ( 1269 calls) General routines calbec : 21.83s CPU 21.90s WALL ( 1545 calls) fft : 0.18s CPU 0.21s WALL ( 243 calls) fftw : 212.04s CPU 214.44s WALL ( 559736 calls) Parallel routines fft_scatter : 113.14s CPU 114.41s WALL ( 559979 calls) PWSCF : 6m52.15s CPU 6m59.13s WALL This run was terminated on: 14:39:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=