Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 8 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 103 65 18 5519 2757 412 Max 104 66 19 5524 2778 417 Sum 3733 2357 665 198763 99639 14905 bravais-lattice index = 14 lattice parameter (alat) = 12.2869 a.u. unit-cell volume = 2086.5583 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 12.286896 celldm(2)= 1.000000 celldm(3)= 1.147349 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.196959 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.196959 0.980412 0.000000 ) a(3) = ( 0.000000 0.000000 1.147349 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.200894 -0.000000 ) b(2) = ( 0.000000 1.019980 -0.000000 ) b(3) = ( 0.000000 0.000000 0.871575 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Al 3.00 26.98150 Al( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5736744 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5736744 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2905248), wk = 0.0416667 k( 3) = ( 0.0000000 0.2549949 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2549949 0.2905248), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5099898 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5099898 0.2905248), wk = 0.0416667 k( 7) = ( 0.2500000 0.0502235 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0502235 0.2905248), wk = 0.0833333 k( 9) = ( 0.2500000 0.3052184 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.3052184 0.2905248), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4597663 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4597663 0.2905248), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2047714 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2047714 0.2905248), wk = 0.0833333 k( 15) = ( -0.5000000 -0.1004471 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.1004471 0.2905248), wk = 0.0416667 k( 17) = ( -0.5000000 0.1545478 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.1545478 0.2905248), wk = 0.0833333 k( 19) = ( -0.5000000 -0.6104369 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.6104369 0.2905248), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 198763 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 99639 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 710, 154) NL pseudopotentials 1.86 Mb ( 355, 344) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5521) G-vector shells 0.02 Mb ( 2750) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.67 Mb ( 710, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.62 Mb ( 344, 2, 154) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 127.98754, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 85.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 22.2 secs total energy = -963.48030140 Ry Harris-Foulkes estimate = -965.27227546 Ry estimated scf accuracy < 2.31278308 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 5.1 total cpu time spent up to now is 43.8 secs total energy = -963.79013240 Ry Harris-Foulkes estimate = -965.29023568 Ry estimated scf accuracy < 3.36720786 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 5.0 negative rho (up, down): 9.902E-03 0.000E+00 total cpu time spent up to now is 74.4 secs total energy = -918.47427666 Ry Harris-Foulkes estimate = -980.26004169 Ry estimated scf accuracy < 67406.49240116 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 7.4 negative rho (up, down): 3.805E-06 0.000E+00 total cpu time spent up to now is 95.4 secs total energy = -964.46416227 Ry Harris-Foulkes estimate = -964.30407203 Ry estimated scf accuracy < 0.11116648 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 6.5 total cpu time spent up to now is 122.5 secs total energy = -963.76459776 Ry Harris-Foulkes estimate = -964.87525869 Ry estimated scf accuracy < 134.75926818 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 4.0 total cpu time spent up to now is 143.0 secs total energy = -964.54166957 Ry Harris-Foulkes estimate = -964.54375722 Ry estimated scf accuracy < 0.15365911 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 157.5 secs total energy = -964.52471512 Ry Harris-Foulkes estimate = -964.56591145 Ry estimated scf accuracy < 2.35975113 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 171.8 secs total energy = -964.54590642 Ry Harris-Foulkes estimate = -964.54666114 Ry estimated scf accuracy < 0.10560548 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 185.3 secs total energy = -964.54320737 Ry Harris-Foulkes estimate = -964.54914990 Ry estimated scf accuracy < 0.38673581 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 198.7 secs total energy = -964.54594049 Ry Harris-Foulkes estimate = -964.54617495 Ry estimated scf accuracy < 0.08164985 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 211.0 secs total energy = -964.54590830 Ry Harris-Foulkes estimate = -964.54600562 Ry estimated scf accuracy < 0.06571530 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 223.4 secs total energy = -964.54294947 Ry Harris-Foulkes estimate = -964.54592840 Ry estimated scf accuracy < 0.05811761 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 237.3 secs total energy = -964.54338304 Ry Harris-Foulkes estimate = -964.54738474 Ry estimated scf accuracy < 0.21435586 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 250.7 secs total energy = -964.54532585 Ry Harris-Foulkes estimate = -964.54537762 Ry estimated scf accuracy < 0.00150657 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 264.8 secs total energy = -964.54535713 Ry Harris-Foulkes estimate = -964.54537312 Ry estimated scf accuracy < 0.00081307 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 1.1 total cpu time spent up to now is 277.2 secs total energy = -964.54536535 Ry Harris-Foulkes estimate = -964.54536546 Ry estimated scf accuracy < 0.00000055 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 294.5 secs total energy = -964.54536546 Ry Harris-Foulkes estimate = -964.54536567 Ry estimated scf accuracy < 0.00001054 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 308.8 secs total energy = -964.54536554 Ry Harris-Foulkes estimate = -964.54536558 Ry estimated scf accuracy < 0.00000182 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 322.4 secs total energy = -964.54536555 Ry Harris-Foulkes estimate = -964.54536557 Ry estimated scf accuracy < 0.00000069 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-10, avg # of iterations = 1.9 total cpu time spent up to now is 335.5 secs total energy = -964.54536555 Ry Harris-Foulkes estimate = -964.54536556 Ry estimated scf accuracy < 0.00000026 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.7 total cpu time spent up to now is 348.4 secs total energy = -964.54536556 Ry Harris-Foulkes estimate = -964.54536556 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-12, avg # of iterations = 1.0 total cpu time spent up to now is 360.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12451 PWs) bands (ev): -20.0146 -20.0146 -19.7766 -19.7766 -19.1299 -19.1299 -19.0320 -19.0320 -19.0124 -19.0124 -18.9645 -18.9645 -17.8044 -17.8044 -17.7781 -17.7781 -17.7555 -17.7555 -17.7498 -17.7498 -7.6839 -7.6839 -7.6755 -7.6755 -7.6686 -7.6686 -7.6609 -7.6609 -7.6298 -7.6298 -7.6161 -7.6161 -7.6131 -7.6131 -7.5902 -7.5902 -5.5234 -5.5234 -5.5198 -5.5198 -5.5146 -5.5146 -5.4982 -5.4982 -5.4823 -5.4823 -5.4750 -5.4750 -5.4515 -5.4515 -5.4392 -5.4392 -5.4360 -5.4360 -5.4182 -5.4182 -5.4137 -5.4137 -5.3857 -5.3857 -3.8373 -3.8373 -2.9975 -2.9975 -2.4439 -2.4439 -2.1152 -2.1152 -1.9790 -1.9790 -1.8369 -1.8369 -1.8279 -1.8279 -1.5143 -1.5143 -1.3352 -1.3352 -1.2855 -1.2855 -0.9685 -0.9685 -0.9238 -0.9238 -0.6766 -0.6766 -0.4626 -0.4626 -0.4029 -0.4029 -0.2901 -0.2901 -0.0665 -0.0665 0.1381 0.1381 0.3296 0.3296 0.4219 0.4219 0.4398 0.4398 0.5013 0.5013 0.6447 0.6447 0.8031 0.8031 0.8183 0.8183 0.9531 0.9531 1.1269 1.1269 1.1761 1.1761 1.1840 1.1840 1.2823 1.2823 1.3313 1.3313 1.3858 1.3858 1.9104 1.9104 1.9947 1.9947 6.1365 6.1365 6.4678 6.4678 7.0184 7.0184 7.5995 7.5995 7.9539 7.9539 8.4095 8.4095 8.6750 8.6750 9.5701 9.5701 10.0409 10.0409 10.0954 10.0954 10.6038 10.6038 10.7231 10.7231 11.1790 11.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2905 ( 12484 PWs) bands (ev): -19.9639 -19.9639 -19.8472 -19.8472 -19.0773 -19.0773 -19.0271 -19.0271 -19.0173 -19.0173 -18.9970 -18.9970 -17.8035 -17.8035 -17.7917 -17.7917 -17.7485 -17.7485 -17.7443 -17.7443 -7.6812 -7.6812 -7.6767 -7.6767 -7.6678 -7.6678 -7.6638 -7.6638 -7.6201 -7.6201 -7.6160 -7.6160 -7.6131 -7.6131 -7.5997 -7.5997 -5.5329 -5.5329 -5.5221 -5.5221 -5.5062 -5.5062 -5.4875 -5.4875 -5.4854 -5.4854 -5.4761 -5.4761 -5.4475 -5.4475 -5.4372 -5.4372 -5.4294 -5.4294 -5.4223 -5.4223 -5.4145 -5.4145 -5.3916 -5.3916 -3.7214 -3.7214 -3.3706 -3.3706 -1.9854 -1.9854 -1.9795 -1.9795 -1.9356 -1.9356 -1.7128 -1.7128 -1.6399 -1.6399 -1.5213 -1.5213 -1.3305 -1.3305 -1.3114 -1.3114 -1.2778 -1.2778 -1.1843 -1.1843 -1.0660 -1.0660 -0.8790 -0.8790 -0.4050 -0.4050 -0.2826 -0.2826 0.2454 0.2454 0.3299 0.3299 0.3870 0.3870 0.4183 0.4183 0.5274 0.5274 0.5701 0.5701 0.5941 0.5941 0.7684 0.7684 0.9683 0.9683 1.0726 1.0726 1.0975 1.0975 1.1807 1.1807 1.1967 1.1967 1.2902 1.2902 1.4191 1.4191 1.4385 1.4385 1.7038 1.7038 1.7527 1.7527 6.5132 6.5132 6.8158 6.8158 6.8909 6.8909 7.5684 7.5684 8.0712 8.0712 8.5898 8.5898 8.8901 8.8901 9.4164 9.4164 9.6328 9.6328 9.8929 9.8929 10.1891 10.1891 10.2744 10.2744 11.3377 11.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.0000 ( 12437 PWs) bands (ev): -20.0134 -20.0134 -19.7764 -19.7764 -19.1293 -19.1293 -19.0343 -19.0343 -19.0124 -19.0124 -18.9627 -18.9627 -17.8055 -17.8055 -17.7784 -17.7784 -17.7561 -17.7561 -17.7501 -17.7501 -7.6826 -7.6826 -7.6727 -7.6727 -7.6704 -7.6704 -7.6614 -7.6614 -7.6308 -7.6308 -7.6206 -7.6206 -7.6096 -7.6096 -7.5938 -7.5938 -5.5236 -5.5236 -5.5166 -5.5166 -5.5100 -5.5100 -5.4939 -5.4939 -5.4809 -5.4809 -5.4778 -5.4778 -5.4597 -5.4597 -5.4483 -5.4483 -5.4392 -5.4392 -5.4216 -5.4216 -5.4084 -5.4084 -5.3924 -5.3924 -3.8376 -3.8376 -2.9872 -2.9872 -2.3856 -2.3856 -2.0908 -2.0908 -2.0181 -2.0181 -1.9441 -1.9441 -1.6843 -1.6843 -1.4421 -1.4421 -1.3302 -1.3302 -1.2731 -1.2731 -0.9397 -0.9397 -0.8460 -0.8460 -0.8349 -0.8349 -0.6712 -0.6712 -0.3220 -0.3220 -0.1445 -0.1445 -0.1085 -0.1085 0.1681 0.1681 0.2251 0.2251 0.3470 0.3470 0.4156 0.4156 0.5480 0.5480 0.6188 0.6188 0.7901 0.7901 0.8972 0.8972 0.9079 0.9079 1.0644 1.0644 1.1773 1.1773 1.2493 1.2493 1.3358 1.3358 1.3563 1.3563 1.3670 1.3670 1.8992 1.8992 1.9432 1.9432 6.3622 6.3622 6.6125 6.6125 7.0216 7.0216 7.3722 7.3722 8.0167 8.0167 8.2215 8.2215 8.5998 8.5998 9.3062 9.3062 9.6619 9.6619 10.0157 10.0157 10.6465 10.6465 10.8987 10.8987 11.5177 11.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550 0.2905 ( 12467 PWs) bands (ev): -19.9629 -19.9629 -19.8467 -19.8467 -19.0765 -19.0765 -19.0289 -19.0289 -19.0179 -19.0179 -18.9954 -18.9954 -17.8043 -17.8043 -17.7921 -17.7921 -17.7492 -17.7492 -17.7448 -17.7448 -7.6796 -7.6796 -7.6740 -7.6740 -7.6698 -7.6698 -7.6640 -7.6640 -7.6232 -7.6232 -7.6172 -7.6172 -7.6122 -7.6122 -7.6020 -7.6020 -5.5282 -5.5282 -5.5167 -5.5167 -5.5065 -5.5065 -5.4954 -5.4954 -5.4812 -5.4812 -5.4756 -5.4756 -5.4539 -5.4539 -5.4433 -5.4433 -5.4326 -5.4326 -5.4237 -5.4237 -5.4131 -5.4131 -5.3969 -5.3969 -3.7141 -3.7141 -3.3513 -3.3513 -1.9920 -1.9920 -1.9765 -1.9765 -1.9303 -1.9303 -1.8383 -1.8383 -1.6049 -1.6049 -1.4909 -1.4909 -1.3689 -1.3689 -1.2865 -1.2865 -1.2190 -1.2190 -1.1035 -1.1035 -0.9718 -0.9718 -0.7190 -0.7190 -0.4140 -0.4140 -0.2975 -0.2975 0.1838 0.1838 0.2298 0.2298 0.2729 0.2729 0.3580 0.3580 0.3937 0.3937 0.4374 0.4374 0.7365 0.7365 0.7784 0.7784 0.9335 0.9335 0.9452 0.9452 1.0782 1.0782 1.1800 1.1800 1.2205 1.2205 1.2986 1.2986 1.4717 1.4717 1.5234 1.5234 1.7881 1.7881 1.8210 1.8210 6.6056 6.6056 6.8619 6.8619 6.9784 6.9784 7.4100 7.4100 8.0826 8.0826 8.5299 8.5299 8.7550 8.7550 9.2441 9.2441 9.5075 9.5075 9.8277 9.8277 10.1487 10.1487 10.2663 10.2663 11.7063 11.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5100 0.0000 ( 12446 PWs) bands (ev): -20.0121 -20.0121 -19.7763 -19.7763 -19.1286 -19.1286 -19.0366 -19.0366 -19.0124 -19.0124 -18.9609 -18.9609 -17.8065 -17.8065 -17.7788 -17.7788 -17.7567 -17.7567 -17.7504 -17.7504 -7.6783 -7.6783 -7.6773 -7.6773 -7.6658 -7.6658 -7.6643 -7.6643 -7.6317 -7.6317 -7.6231 -7.6231 -7.6073 -7.6073 -7.5980 -7.5980 -5.5208 -5.5208 -5.5190 -5.5190 -5.4962 -5.4962 -5.4894 -5.4894 -5.4862 -5.4862 -5.4841 -5.4841 -5.4619 -5.4619 -5.4609 -5.4609 -5.4316 -5.4316 -5.4307 -5.4307 -5.4094 -5.4094 -5.3969 -5.3969 -3.8378 -3.8378 -2.9772 -2.9772 -2.3320 -2.3320 -2.1015 -2.1015 -2.0194 -2.0194 -1.9253 -1.9253 -1.6238 -1.6238 -1.3734 -1.3734 -1.3210 -1.3210 -1.2851 -1.2851 -1.0704 -1.0704 -0.9370 -0.9370 -0.7535 -0.7535 -0.6335 -0.6335 -0.3268 -0.3268 -0.1458 -0.1458 0.0084 0.0084 0.0688 0.0688 0.1923 0.1923 0.3063 0.3063 0.4078 0.4078 0.4123 0.4123 0.7190 0.7190 0.7864 0.7864 0.8093 0.8093 0.9447 0.9447 1.0231 1.0231 1.1669 1.1669 1.3192 1.3192 1.3360 1.3360 1.3456 1.3456 1.5092 1.5092 1.8186 1.8186 1.9182 1.9182 6.6831 6.6831 6.7399 6.7399 7.0513 7.0513 7.1758 7.1758 7.9627 7.9627 8.0529 8.0529 8.4717 8.4717 9.0042 9.0042 9.5901 9.5901 9.8136 9.8136 10.6720 10.6720 10.8451 10.8451 11.8387 11.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5100 0.2905 ( 12442 PWs) bands (ev): -19.9619 -19.9619 -19.8462 -19.8462 -19.0756 -19.0756 -19.0306 -19.0306 -19.0185 -19.0185 -18.9940 -18.9940 -17.8050 -17.8050 -17.7926 -17.7926 -17.7498 -17.7498 -17.7453 -17.7453 -7.6761 -7.6761 -7.6738 -7.6738 -7.6702 -7.6702 -7.6653 -7.6653 -7.6261 -7.6261 -7.6171 -7.6171 -7.6131 -7.6131 -7.6040 -7.6040 -5.5211 -5.5211 -5.5126 -5.5126 -5.5088 -5.5088 -5.5006 -5.5006 -5.4792 -5.4792 -5.4690 -5.4690 -5.4631 -5.4631 -5.4550 -5.4550 -5.4301 -5.4301 -5.4266 -5.4266 -5.4130 -5.4130 -5.4024 -5.4024 -3.7065 -3.7065 -3.3316 -3.3316 -2.0195 -2.0195 -1.9603 -1.9603 -1.9530 -1.9530 -1.8736 -1.8736 -1.5888 -1.5888 -1.4566 -1.4566 -1.3656 -1.3656 -1.2737 -1.2737 -1.2389 -1.2389 -1.0683 -1.0683 -0.6840 -0.6840 -0.6643 -0.6643 -0.3744 -0.3744 -0.2184 -0.2184 -0.1105 -0.1105 0.0301 0.0301 0.2072 0.2072 0.3191 0.3191 0.3782 0.3782 0.3898 0.3898 0.7751 0.7751 0.7852 0.7852 0.8901 0.8901 0.9122 0.9122 1.0754 1.0754 1.1741 1.1741 1.1971 1.1971 1.2752 1.2752 1.5190 1.5190 1.5825 1.5825 1.8732 1.8732 1.8940 1.8940 6.7059 6.7059 6.8965 6.8965 7.0676 7.0676 7.2811 7.2811 8.1488 8.1488 8.4198 8.4198 8.7032 8.7032 9.0193 9.0193 9.3310 9.3310 9.6858 9.6858 10.1615 10.1615 10.2259 10.2259 11.9447 11.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0502-0.0000 ( 12437 PWs) bands (ev): -20.0134 -20.0134 -19.7764 -19.7764 -19.1293 -19.1293 -19.0343 -19.0343 -19.0124 -19.0124 -18.9627 -18.9627 -17.8055 -17.8055 -17.7784 -17.7784 -17.7561 -17.7561 -17.7501 -17.7501 -7.6826 -7.6826 -7.6727 -7.6727 -7.6704 -7.6704 -7.6614 -7.6614 -7.6308 -7.6308 -7.6206 -7.6206 -7.6096 -7.6096 -7.5938 -7.5938 -5.5236 -5.5236 -5.5166 -5.5166 -5.5100 -5.5100 -5.4939 -5.4939 -5.4809 -5.4809 -5.4778 -5.4778 -5.4597 -5.4597 -5.4483 -5.4483 -5.4392 -5.4392 -5.4216 -5.4216 -5.4084 -5.4084 -5.3924 -5.3924 -3.8376 -3.8376 -2.9872 -2.9872 -2.3856 -2.3856 -2.0908 -2.0908 -2.0181 -2.0181 -1.9441 -1.9441 -1.6843 -1.6843 -1.4421 -1.4421 -1.3302 -1.3302 -1.2731 -1.2731 -0.9397 -0.9397 -0.8460 -0.8460 -0.8349 -0.8349 -0.6712 -0.6712 -0.3220 -0.3220 -0.1445 -0.1445 -0.1085 -0.1085 0.1681 0.1681 0.2251 0.2251 0.3470 0.3470 0.4156 0.4156 0.5480 0.5480 0.6188 0.6188 0.7901 0.7901 0.8972 0.8972 0.9079 0.9079 1.0644 1.0644 1.1773 1.1773 1.2493 1.2493 1.3358 1.3358 1.3563 1.3563 1.3670 1.3670 1.8992 1.8992 1.9432 1.9432 6.3622 6.3622 6.6125 6.6125 7.0216 7.0216 7.3722 7.3722 8.0167 8.0167 8.2215 8.2215 8.5998 8.5998 9.3062 9.3062 9.6619 9.6619 10.0157 10.0157 10.6465 10.6465 10.8987 10.8987 11.5177 11.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0502 0.2905 ( 12467 PWs) bands (ev): -19.9629 -19.9629 -19.8467 -19.8467 -19.0765 -19.0765 -19.0289 -19.0289 -19.0179 -19.0179 -18.9954 -18.9954 -17.8043 -17.8043 -17.7921 -17.7921 -17.7492 -17.7492 -17.7448 -17.7448 -7.6796 -7.6796 -7.6740 -7.6740 -7.6698 -7.6698 -7.6640 -7.6640 -7.6232 -7.6232 -7.6172 -7.6172 -7.6122 -7.6122 -7.6020 -7.6020 -5.5282 -5.5282 -5.5167 -5.5167 -5.5065 -5.5065 -5.4954 -5.4954 -5.4812 -5.4812 -5.4756 -5.4756 -5.4539 -5.4539 -5.4433 -5.4433 -5.4326 -5.4326 -5.4237 -5.4237 -5.4131 -5.4131 -5.3969 -5.3969 -3.7141 -3.7141 -3.3513 -3.3513 -1.9920 -1.9920 -1.9765 -1.9765 -1.9303 -1.9303 -1.8383 -1.8383 -1.6049 -1.6049 -1.4909 -1.4909 -1.3689 -1.3689 -1.2865 -1.2865 -1.2190 -1.2190 -1.1035 -1.1035 -0.9718 -0.9718 -0.7190 -0.7190 -0.4140 -0.4140 -0.2975 -0.2975 0.1838 0.1838 0.2298 0.2298 0.2729 0.2729 0.3580 0.3580 0.3937 0.3937 0.4374 0.4374 0.7365 0.7365 0.7784 0.7784 0.9335 0.9335 0.9452 0.9452 1.0782 1.0782 1.1800 1.1800 1.2205 1.2205 1.2986 1.2986 1.4717 1.4717 1.5234 1.5234 1.7881 1.7881 1.8210 1.8210 6.6056 6.6056 6.8619 6.8619 6.9784 6.9784 7.4100 7.4100 8.0826 8.0826 8.5299 8.5299 8.7550 8.7550 9.2441 9.2441 9.5075 9.5075 9.8277 9.8277 10.1487 10.1487 10.2663 10.2663 11.7063 11.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3052-0.0000 ( 12440 PWs) bands (ev): -20.0121 -20.0121 -19.7763 -19.7763 -19.1287 -19.1287 -19.0366 -19.0366 -19.0124 -19.0124 -18.9609 -18.9609 -17.8066 -17.8066 -17.7789 -17.7789 -17.7567 -17.7567 -17.7504 -17.7504 -7.6797 -7.6797 -7.6758 -7.6758 -7.6672 -7.6672 -7.6631 -7.6631 -7.6310 -7.6310 -7.6240 -7.6240 -7.6077 -7.6077 -7.5973 -7.5973 -5.5232 -5.5232 -5.5163 -5.5163 -5.4992 -5.4992 -5.4866 -5.4866 -5.4855 -5.4855 -5.4840 -5.4840 -5.4663 -5.4663 -5.4585 -5.4585 -5.4369 -5.4369 -5.4246 -5.4246 -5.4102 -5.4102 -5.3955 -5.3955 -3.8381 -3.8381 -2.9765 -2.9765 -2.3350 -2.3350 -2.0779 -2.0779 -1.9405 -1.9405 -1.8660 -1.8660 -1.8455 -1.8455 -1.6163 -1.6163 -1.3281 -1.3281 -1.0577 -1.0577 -0.8868 -0.8868 -0.7346 -0.7346 -0.7179 -0.7179 -0.6864 -0.6864 -0.5095 -0.5095 -0.2299 -0.2299 -0.1417 -0.1417 0.1889 0.1889 0.2445 0.2445 0.2663 0.2663 0.4097 0.4097 0.4634 0.4634 0.4777 0.4777 0.7685 0.7685 0.9679 0.9679 0.9919 0.9919 1.0294 1.0294 1.1726 1.1726 1.2323 1.2323 1.3313 1.3313 1.3478 1.3478 1.5362 1.5362 1.8809 1.8809 1.9335 1.9335 6.4587 6.4587 6.6889 6.6889 6.9429 6.9429 7.4208 7.4208 7.8235 7.8235 8.3549 8.3549 8.4542 8.4542 9.3733 9.3733 9.4789 9.4789 9.8314 9.8314 10.5917 10.5917 10.9672 10.9672 11.5296 11.5296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3052 0.2905 ( 12432 PWs) bands (ev): -19.9619 -19.9619 -19.8462 -19.8462 -19.0756 -19.0756 -19.0305 -19.0305 -19.0184 -19.0184 -18.9940 -18.9940 -17.8051 -17.8051 -17.7926 -17.7926 -17.7498 -17.7498 -17.7452 -17.7452 -7.6765 -7.6765 -7.6731 -7.6731 -7.6708 -7.6708 -7.6652 -7.6652 -7.6255 -7.6255 -7.6173 -7.6173 -7.6135 -7.6135 -7.6038 -7.6038 -5.5195 -5.5195 -5.5145 -5.5145 -5.5047 -5.5047 -5.5032 -5.5032 -5.4793 -5.4793 -5.4710 -5.4710 -5.4612 -5.4612 -5.4568 -5.4568 -5.4307 -5.4307 -5.4263 -5.4263 -5.4134 -5.4134 -5.4007 -5.4007 -3.7074 -3.7074 -3.3327 -3.3327 -2.0061 -2.0061 -1.9985 -1.9985 -1.9061 -1.9061 -1.7403 -1.7403 -1.7061 -1.7061 -1.6566 -1.6566 -1.4234 -1.4234 -1.1807 -1.1807 -0.9783 -0.9783 -0.9123 -0.9123 -0.8335 -0.8335 -0.8210 -0.8210 -0.4878 -0.4878 -0.3218 -0.3218 0.1466 0.1466 0.2009 0.2009 0.2453 0.2453 0.3170 0.3170 0.3432 0.3432 0.3843 0.3843 0.5215 0.5215 0.7583 0.7583 0.8082 0.8082 1.0175 1.0175 1.0935 1.0935 1.1713 1.1713 1.2073 1.2073 1.2821 1.2821 1.5516 1.5516 1.6761 1.6761 1.8187 1.8187 1.8649 1.8649 6.4384 6.4384 6.7906 6.7906 7.3157 7.3157 7.3678 7.3678 8.1809 8.1809 8.4735 8.4735 8.7678 8.7678 9.1205 9.1205 9.3195 9.3195 9.7697 9.7697 10.1035 10.1035 10.2690 10.2690 11.7829 11.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4598 0.0000 ( 12458 PWs) bands (ev): -20.0110 -20.0110 -19.7761 -19.7761 -19.1281 -19.1281 -19.0389 -19.0389 -19.0124 -19.0124 -18.9591 -18.9591 -17.8067 -17.8067 -17.7784 -17.7784 -17.7581 -17.7581 -17.7516 -17.7516 -7.6836 -7.6836 -7.6722 -7.6722 -7.6678 -7.6678 -7.6632 -7.6632 -7.6314 -7.6314 -7.6254 -7.6254 -7.6175 -7.6175 -7.5889 -7.5889 -5.5278 -5.5278 -5.5137 -5.5137 -5.5088 -5.5088 -5.4979 -5.4979 -5.4880 -5.4880 -5.4782 -5.4782 -5.4644 -5.4644 -5.4546 -5.4546 -5.4493 -5.4493 -5.4199 -5.4199 -5.4081 -5.4081 -5.3906 -5.3906 -3.8390 -3.8390 -2.9680 -2.9680 -2.2542 -2.2542 -2.1672 -2.1672 -2.0331 -2.0331 -1.8699 -1.8699 -1.6247 -1.6247 -1.5277 -1.5277 -1.3138 -1.3138 -1.0433 -1.0433 -0.9266 -0.9266 -0.8776 -0.8776 -0.7794 -0.7794 -0.5398 -0.5398 -0.4321 -0.4321 -0.1847 -0.1847 -0.1228 -0.1228 0.0746 0.0746 0.2164 0.2164 0.2619 0.2619 0.3087 0.3087 0.3600 0.3600 0.4107 0.4107 0.7455 0.7455 0.8529 0.8529 0.8984 0.8984 1.0854 1.0854 1.1666 1.1666 1.3083 1.3083 1.3550 1.3550 1.5662 1.5662 1.6742 1.6742 1.8156 1.8156 1.9238 1.9238 6.2408 6.2408 6.5943 6.5943 6.9552 6.9552 7.0348 7.0348 7.7140 7.7140 8.5250 8.5250 8.8959 8.8959 9.3566 9.3566 9.6738 9.6738 9.8648 9.8648 10.4127 10.4127 11.2194 11.2194 11.9041 11.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4598 0.2905 ( 12463 PWs) bands (ev): -19.9609 -19.9609 -19.8458 -19.8458 -19.0747 -19.0747 -19.0324 -19.0324 -19.0190 -19.0190 -18.9925 -18.9925 -17.8051 -17.8051 -17.7924 -17.7924 -17.7511 -17.7511 -17.7464 -17.7464 -7.6801 -7.6801 -7.6736 -7.6736 -7.6687 -7.6687 -7.6637 -7.6637 -7.6285 -7.6285 -7.6215 -7.6215 -7.6160 -7.6160 -7.5979 -7.5979 -5.5298 -5.5298 -5.5170 -5.5170 -5.5072 -5.5072 -5.4974 -5.4974 -5.4824 -5.4824 -5.4721 -5.4721 -5.4618 -5.4618 -5.4529 -5.4529 -5.4329 -5.4329 -5.4281 -5.4281 -5.4151 -5.4151 -5.3987 -5.3987 -3.7021 -3.7021 -3.3169 -3.3169 -2.0570 -2.0570 -2.0243 -2.0243 -1.8748 -1.8748 -1.8427 -1.8427 -1.6328 -1.6328 -1.5818 -1.5818 -1.4412 -1.4412 -1.1795 -1.1795 -0.9661 -0.9661 -0.8653 -0.8653 -0.6970 -0.6970 -0.5761 -0.5761 -0.3983 -0.3983 -0.2598 -0.2598 -0.0733 -0.0733 0.0246 0.0246 0.1667 0.1667 0.2849 0.2849 0.3238 0.3238 0.3361 0.3361 0.3701 0.3701 0.6372 0.6372 0.8188 0.8188 1.0106 1.0106 1.1136 1.1136 1.1647 1.1647 1.1916 1.1916 1.2688 1.2688 1.6942 1.6942 1.7498 1.7498 1.8719 1.8719 1.9081 1.9081 6.2630 6.2630 6.5390 6.5390 7.2285 7.2285 7.3785 7.3785 8.0727 8.0727 8.6209 8.6209 8.9220 8.9220 9.1030 9.1030 9.4941 9.4941 9.8203 9.8203 10.2365 10.2365 10.4593 10.4593 12.0289 12.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2048 0.0000 ( 12471 PWs) bands (ev): -20.0122 -20.0122 -19.7763 -19.7763 -19.1287 -19.1287 -19.0368 -19.0368 -19.0124 -19.0124 -18.9607 -18.9607 -17.8056 -17.8056 -17.7780 -17.7780 -17.7575 -17.7575 -17.7513 -17.7513 -7.6849 -7.6849 -7.6739 -7.6739 -7.6676 -7.6676 -7.6618 -7.6618 -7.6311 -7.6311 -7.6223 -7.6223 -7.6182 -7.6182 -7.5869 -7.5869 -5.5267 -5.5267 -5.5193 -5.5193 -5.5124 -5.5124 -5.5018 -5.5018 -5.4825 -5.4825 -5.4759 -5.4759 -5.4609 -5.4609 -5.4474 -5.4474 -5.4460 -5.4460 -5.4219 -5.4219 -5.4049 -5.4049 -5.3874 -5.3874 -3.8387 -3.8387 -2.9784 -2.9784 -2.2940 -2.2940 -2.1604 -2.1604 -2.1162 -2.1162 -1.9304 -1.9304 -1.4342 -1.4342 -1.4170 -1.4170 -1.3202 -1.3202 -1.1317 -1.1317 -1.1207 -1.1207 -0.8841 -0.8841 -0.8695 -0.8695 -0.5813 -0.5813 -0.3317 -0.3317 -0.1544 -0.1544 -0.0454 -0.0454 0.1511 0.1511 0.1863 0.1863 0.2122 0.2122 0.3719 0.3719 0.3825 0.3825 0.5274 0.5274 0.7793 0.7793 0.7807 0.7807 0.9483 0.9483 1.1597 1.1597 1.1978 1.1978 1.3192 1.3192 1.3583 1.3583 1.4335 1.4335 1.5072 1.5072 1.8913 1.8913 1.9126 1.9126 6.2062 6.2062 6.4266 6.4266 6.9121 6.9121 7.2385 7.2385 7.8823 7.8823 8.4335 8.4335 8.7994 8.7994 9.4815 9.4815 9.8484 9.8484 10.0201 10.0201 10.3857 10.3857 11.3558 11.3558 11.6591 11.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2048 0.2905 ( 12455 PWs) bands (ev): -19.9619 -19.9619 -19.8462 -19.8462 -19.0756 -19.0756 -19.0308 -19.0308 -19.0184 -19.0184 -18.9937 -18.9937 -17.8043 -17.8043 -17.7920 -17.7920 -17.7505 -17.7505 -17.7459 -17.7459 -7.6820 -7.6820 -7.6756 -7.6756 -7.6673 -7.6673 -7.6629 -7.6629 -7.6259 -7.6259 -7.6216 -7.6216 -7.6146 -7.6146 -7.5964 -7.5964 -5.5346 -5.5346 -5.5219 -5.5219 -5.5064 -5.5064 -5.4917 -5.4917 -5.4807 -5.4807 -5.4778 -5.4778 -5.4571 -5.4571 -5.4429 -5.4429 -5.4324 -5.4324 -5.4256 -5.4256 -5.4150 -5.4150 -5.3951 -5.3951 -3.7091 -3.7091 -3.3359 -3.3359 -2.0390 -2.0390 -1.9754 -1.9754 -1.9241 -1.9241 -1.8904 -1.8904 -1.5509 -1.5509 -1.5118 -1.5118 -1.4087 -1.4087 -1.2833 -1.2833 -1.0953 -1.0953 -0.9553 -0.9553 -0.9131 -0.9131 -0.5941 -0.5941 -0.3357 -0.3357 -0.3069 -0.3069 0.1426 0.1426 0.1666 0.1666 0.1918 0.1918 0.3496 0.3496 0.3549 0.3549 0.3677 0.3677 0.3779 0.3779 0.6626 0.6626 0.8620 0.8620 1.0102 1.0102 1.0912 1.0912 1.1850 1.1850 1.2378 1.2378 1.2995 1.2995 1.6198 1.6198 1.6734 1.6734 1.8183 1.8183 1.8379 1.8379 6.2930 6.2930 6.6003 6.6003 7.0987 7.0987 7.4331 7.4331 8.0891 8.0891 8.4728 8.4728 8.9806 8.9806 9.1698 9.1698 9.6088 9.6088 9.9321 9.9321 10.2452 10.2452 10.5486 10.5486 11.8809 11.8809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1004 0.0000 ( 12446 PWs) bands (ev): -20.0121 -20.0121 -19.7763 -19.7763 -19.1286 -19.1286 -19.0366 -19.0366 -19.0124 -19.0124 -18.9609 -18.9609 -17.8065 -17.8065 -17.7788 -17.7788 -17.7567 -17.7567 -17.7504 -17.7504 -7.6783 -7.6783 -7.6773 -7.6773 -7.6658 -7.6658 -7.6643 -7.6643 -7.6317 -7.6317 -7.6231 -7.6231 -7.6073 -7.6073 -7.5980 -7.5980 -5.5208 -5.5208 -5.5190 -5.5190 -5.4962 -5.4962 -5.4894 -5.4894 -5.4862 -5.4862 -5.4841 -5.4841 -5.4619 -5.4619 -5.4609 -5.4609 -5.4316 -5.4316 -5.4307 -5.4307 -5.4094 -5.4094 -5.3969 -5.3969 -3.8378 -3.8378 -2.9772 -2.9772 -2.3320 -2.3320 -2.1015 -2.1015 -2.0194 -2.0194 -1.9253 -1.9253 -1.6238 -1.6238 -1.3734 -1.3734 -1.3210 -1.3210 -1.2851 -1.2851 -1.0704 -1.0704 -0.9370 -0.9370 -0.7535 -0.7535 -0.6335 -0.6335 -0.3268 -0.3268 -0.1458 -0.1458 0.0084 0.0084 0.0688 0.0688 0.1923 0.1923 0.3063 0.3063 0.4078 0.4078 0.4123 0.4123 0.7190 0.7190 0.7864 0.7864 0.8093 0.8093 0.9447 0.9447 1.0231 1.0231 1.1669 1.1669 1.3192 1.3192 1.3360 1.3360 1.3456 1.3456 1.5092 1.5092 1.8186 1.8186 1.9182 1.9182 6.6831 6.6831 6.7399 6.7399 7.0513 7.0513 7.1758 7.1758 7.9627 7.9627 8.0529 8.0529 8.4717 8.4717 9.0042 9.0042 9.5901 9.5901 9.8136 9.8136 10.6720 10.6720 10.8451 10.8451 11.8387 11.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1004 0.2905 ( 12442 PWs) bands (ev): -19.9619 -19.9619 -19.8462 -19.8462 -19.0756 -19.0756 -19.0306 -19.0306 -19.0185 -19.0185 -18.9940 -18.9940 -17.8050 -17.8050 -17.7926 -17.7926 -17.7498 -17.7498 -17.7453 -17.7453 -7.6761 -7.6761 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11.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1545 0.0000 ( 12458 PWs) bands (ev): -20.0110 -20.0110 -19.7761 -19.7761 -19.1281 -19.1281 -19.0389 -19.0389 -19.0124 -19.0124 -18.9591 -18.9591 -17.8067 -17.8067 -17.7784 -17.7784 -17.7581 -17.7581 -17.7516 -17.7516 -7.6836 -7.6836 -7.6722 -7.6722 -7.6678 -7.6678 -7.6632 -7.6632 -7.6314 -7.6314 -7.6254 -7.6254 -7.6175 -7.6175 -7.5889 -7.5889 -5.5278 -5.5278 -5.5137 -5.5137 -5.5088 -5.5088 -5.4979 -5.4979 -5.4880 -5.4880 -5.4782 -5.4782 -5.4644 -5.4644 -5.4546 -5.4546 -5.4493 -5.4493 -5.4199 -5.4199 -5.4081 -5.4081 -5.3906 -5.3906 -3.8390 -3.8390 -2.9680 -2.9680 -2.2542 -2.2542 -2.1672 -2.1672 -2.0331 -2.0331 -1.8699 -1.8699 -1.6247 -1.6247 -1.5277 -1.5277 -1.3138 -1.3138 -1.0433 -1.0433 -0.9266 -0.9266 -0.8776 -0.8776 -0.7794 -0.7794 -0.5398 -0.5398 -0.4321 -0.4321 -0.1847 -0.1847 -0.1228 -0.1228 0.0746 0.0746 0.2164 0.2164 0.2619 0.2619 0.3087 0.3087 0.3600 0.3600 0.4107 0.4107 0.7455 0.7455 0.8529 0.8529 0.8984 0.8984 1.0854 1.0854 1.1666 1.1666 1.3083 1.3083 1.3550 1.3550 1.5662 1.5662 1.6742 1.6742 1.8156 1.8156 1.9238 1.9238 6.2408 6.2408 6.5943 6.5943 6.9552 6.9552 7.0348 7.0348 7.7140 7.7140 8.5250 8.5250 8.8959 8.8959 9.3566 9.3566 9.6738 9.6738 9.8648 9.8648 10.4127 10.4127 11.2194 11.2194 11.9041 11.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1545 0.2905 ( 12463 PWs) bands (ev): -19.9609 -19.9609 -19.8458 -19.8458 -19.0747 -19.0747 -19.0324 -19.0324 -19.0190 -19.0190 -18.9925 -18.9925 -17.8051 -17.8051 -17.7924 -17.7924 -17.7511 -17.7511 -17.7464 -17.7464 -7.6801 -7.6801 -7.6736 -7.6736 -7.6687 -7.6687 -7.6637 -7.6637 -7.6285 -7.6285 -7.6215 -7.6215 -7.6160 -7.6160 -7.5979 -7.5979 -5.5298 -5.5298 -5.5170 -5.5170 -5.5072 -5.5072 -5.4974 -5.4974 -5.4824 -5.4824 -5.4721 -5.4721 -5.4618 -5.4618 -5.4529 -5.4529 -5.4329 -5.4329 -5.4281 -5.4281 -5.4151 -5.4151 -5.3987 -5.3987 -3.7021 -3.7021 -3.3169 -3.3169 -2.0570 -2.0570 -2.0243 -2.0243 -1.8748 -1.8748 -1.8427 -1.8427 -1.6328 -1.6328 -1.5818 -1.5818 -1.4412 -1.4412 -1.1795 -1.1795 -0.9661 -0.9661 -0.8653 -0.8653 -0.6970 -0.6970 -0.5761 -0.5761 -0.3983 -0.3983 -0.2598 -0.2598 -0.0733 -0.0733 0.0246 0.0246 0.1667 0.1667 0.2849 0.2849 0.3238 0.3238 0.3361 0.3361 0.3701 0.3701 0.6372 0.6372 0.8188 0.8188 1.0106 1.0106 1.1136 1.1136 1.1647 1.1647 1.1916 1.1916 1.2688 1.2688 1.6942 1.6942 1.7498 1.7498 1.8719 1.8719 1.9081 1.9081 6.2630 6.2630 6.5390 6.5390 7.2285 7.2285 7.3785 7.3785 8.0727 8.0727 8.6209 8.6209 8.9220 8.9220 9.1030 9.1030 9.4941 9.4941 9.8203 9.8203 10.2365 10.2365 10.4593 10.4593 12.0290 12.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6104 0.0000 ( 12444 PWs) bands (ev): -20.0098 -20.0098 -19.7759 -19.7759 -19.1275 -19.1275 -19.0412 -19.0412 -19.0124 -19.0124 -18.9573 -18.9573 -17.8068 -17.8068 -17.7779 -17.7779 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10.0240 10.0240 10.3282 10.3282 11.5599 11.5599 12.0452 12.0452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6104 0.2905 ( 12460 PWs) bands (ev): -19.9599 -19.9599 -19.8453 -19.8453 -19.0739 -19.0739 -19.0340 -19.0340 -19.0196 -19.0196 -18.9911 -18.9911 -17.8052 -17.8052 -17.7923 -17.7923 -17.7524 -17.7524 -17.7475 -17.7475 -7.6819 -7.6819 -7.6757 -7.6757 -7.6665 -7.6665 -7.6627 -7.6627 -7.6312 -7.6312 -7.6254 -7.6254 -7.6163 -7.6163 -7.5945 -7.5945 -5.5351 -5.5351 -5.5217 -5.5217 -5.5094 -5.5094 -5.4983 -5.4983 -5.4778 -5.4778 -5.4756 -5.4756 -5.4611 -5.4611 -5.4533 -5.4533 -5.4362 -5.4362 -5.4285 -5.4285 -5.4171 -5.4171 -5.3951 -5.3951 -3.6975 -3.6975 -3.3020 -3.3020 -2.1055 -2.1055 -2.0436 -2.0436 -1.8460 -1.8460 -1.7906 -1.7906 -1.6550 -1.6550 -1.6464 -1.6464 -1.4579 -1.4579 -1.1298 -1.1298 -0.7413 -0.7413 -0.6654 -0.6654 -0.6246 -0.6246 -0.5200 -0.5200 -0.4293 -0.4293 -0.1846 -0.1846 -0.1696 -0.1696 -0.0080 -0.0080 0.0064 0.0064 0.1970 0.1970 0.2175 0.2175 0.2710 0.2710 0.3074 0.3074 0.4934 0.4934 0.8058 0.8058 0.9866 0.9866 1.1354 1.1354 1.1424 1.1424 1.1759 1.1759 1.2434 1.2434 1.8520 1.8520 1.8731 1.8731 1.8966 1.8966 1.9223 1.9223 6.0249 6.0249 6.3628 6.3628 7.0291 7.0291 7.3860 7.3860 8.0918 8.0918 8.6628 8.6628 9.1331 9.1331 9.2784 9.2784 9.6343 9.6343 10.1071 10.1071 10.2716 10.2716 10.7545 10.7545 12.1476 12.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.1207 ev ! total energy = -964.54536555 Ry Harris-Foulkes estimate = -964.54536556 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -502.56035899 Ry hartree contribution = 332.05325633 Ry xc contribution = -230.16925984 Ry ewald contribution = -563.86900307 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file AlTl2F5.save init_run : 5.24s CPU 5.46s WALL ( 1 calls) electrons : 345.24s CPU 352.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.60s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 297.71s CPU 300.52s WALL ( 22 calls) sum_band : 43.08s CPU 45.34s WALL ( 22 calls) v_of_rho : 0.23s CPU 0.24s WALL ( 23 calls) v_h : 0.01s CPU 0.02s WALL ( 23 calls) v_xc : 0.22s CPU 0.22s WALL ( 23 calls) newd : 3.96s CPU 6.31s WALL ( 23 calls) mix_rho : 0.23s CPU 0.23s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.04s CPU 1.06s WALL ( 900 calls) cegterg : 278.86s CPU 281.43s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.97s CPU 3.98s WALL ( 440 calls) addusdens : 2.72s CPU 4.78s WALL ( 22 calls) Called by *egterg: h_psi : 159.49s CPU 160.93s WALL ( 1637 calls) s_psi : 20.69s CPU 20.67s WALL ( 1637 calls) g_psi : 0.48s CPU 0.42s WALL ( 1177 calls) cdiaghg : 57.95s CPU 58.75s WALL ( 1617 calls) cegterg:over : 14.82s CPU 14.82s WALL ( 1177 calls) cegterg:upda : 12.13s CPU 12.12s WALL ( 1177 calls) cegterg:last : 5.24s CPU 5.20s WALL ( 440 calls) cdiaghg:chol : 3.69s CPU 3.77s WALL ( 1617 calls) cdiaghg:inve : 2.81s CPU 2.91s WALL ( 1617 calls) cdiaghg:para : 5.15s CPU 5.29s WALL ( 3234 calls) Called by h_psi: h_psi:vloc : 122.48s CPU 123.90s WALL ( 1637 calls) h_psi:vnl : 35.92s CPU 35.99s WALL ( 1637 calls) add_vuspsi : 18.14s CPU 18.20s WALL ( 1637 calls) General routines calbec : 25.05s CPU 25.03s WALL ( 2077 calls) fft : 0.54s CPU 0.55s WALL ( 697 calls) ffts : 0.06s CPU 0.06s WALL ( 180 calls) fftw : 136.50s CPU 138.44s WALL ( 784728 calls) interpolate : 0.18s CPU 0.18s WALL ( 180 calls) Parallel routines fft_scatter : 47.25s CPU 47.95s WALL ( 785605 calls) PWSCF : 5m57.86s CPU 6m10.28s WALL This run was terminated on: 19:21:18 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=