Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:20 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 8.0 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 = 2.6 total cpu time spent up to now is 22.5 secs total energy = -963.46877833 Ry Harris-Foulkes estimate = -965.23148177 Ry estimated scf accuracy < 2.27898876 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 4.7 total cpu time spent up to now is 43.6 secs total energy = -963.54172548 Ry Harris-Foulkes estimate = -965.32598409 Ry estimated scf accuracy < 4.60356710 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 5.0 negative rho (up, down): 6.562E-03 0.000E+00 total cpu time spent up to now is 70.9 secs total energy = -898.87163145 Ry Harris-Foulkes estimate = -1037.22943665 Ry estimated scf accuracy < 105909.73528615 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 8.1 negative rho (up, down): 5.622E-05 0.000E+00 total cpu time spent up to now is 93.0 secs total energy = -964.40233490 Ry Harris-Foulkes estimate = -964.20535658 Ry estimated scf accuracy < 0.59768345 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 4.3 negative rho (up, down): 9.709E-08 0.000E+00 total cpu time spent up to now is 110.8 secs total energy = -964.06596632 Ry Harris-Foulkes estimate = -964.73965646 Ry estimated scf accuracy < 61.55519676 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.4 total cpu time spent up to now is 127.5 secs total energy = -964.53546898 Ry Harris-Foulkes estimate = -964.53360379 Ry estimated scf accuracy < 0.38002842 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 2.3 total cpu time spent up to now is 141.0 secs total energy = -964.53335134 Ry Harris-Foulkes estimate = -964.54449497 Ry estimated scf accuracy < 0.91191034 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 154.2 secs total energy = -964.53886170 Ry Harris-Foulkes estimate = -964.53987335 Ry estimated scf accuracy < 0.32596015 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 166.5 secs total energy = -964.53888241 Ry Harris-Foulkes estimate = -964.53909310 Ry estimated scf accuracy < 0.25742259 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 178.8 secs total energy = -964.53826106 Ry Harris-Foulkes estimate = -964.53930591 Ry estimated scf accuracy < 0.28005095 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 191.1 secs total energy = -964.53828053 Ry Harris-Foulkes estimate = -964.53859307 Ry estimated scf accuracy < 0.20640391 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 203.4 secs total energy = -964.53462341 Ry Harris-Foulkes estimate = -964.53830745 Ry estimated scf accuracy < 0.17325725 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 216.6 secs total energy = -964.53637464 Ry Harris-Foulkes estimate = -964.53694053 Ry estimated scf accuracy < 0.02806624 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 3.5 total cpu time spent up to now is 231.0 secs total energy = -964.53651268 Ry Harris-Foulkes estimate = -964.53664670 Ry estimated scf accuracy < 0.00430331 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 3.9 total cpu time spent up to now is 246.4 secs total energy = -964.53659605 Ry Harris-Foulkes estimate = -964.53661039 Ry estimated scf accuracy < 0.00063387 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-07, avg # of iterations = 1.9 total cpu time spent up to now is 259.4 secs total energy = -964.53660317 Ry Harris-Foulkes estimate = -964.53660400 Ry estimated scf accuracy < 0.00000378 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 275.8 secs total energy = -964.53660326 Ry Harris-Foulkes estimate = -964.53660468 Ry estimated scf accuracy < 0.00006272 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 289.7 secs total energy = -964.53660396 Ry Harris-Foulkes estimate = -964.53660398 Ry estimated scf accuracy < 0.00000100 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 302.9 secs total energy = -964.53660398 Ry Harris-Foulkes estimate = -964.53660399 Ry estimated scf accuracy < 0.00000028 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 316.2 secs total energy = -964.53660398 Ry Harris-Foulkes estimate = -964.53660399 Ry estimated scf accuracy < 0.00000015 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 1.9 total cpu time spent up to now is 329.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12451 PWs) bands (ev): -20.2229 -20.2229 -20.0661 -20.0661 -18.6348 -18.6348 -18.5646 -18.5646 -18.5008 -18.5008 -18.4555 -18.4555 -18.2466 -18.2466 -18.2254 -18.2254 -18.1331 -18.1331 -18.1198 -18.1198 -7.7364 -7.7364 -7.7355 -7.7355 -7.6887 -7.6887 -7.6809 -7.6809 -7.6711 -7.6711 -7.6494 -7.6494 -7.6472 -7.6472 -7.6290 -7.6290 -5.6187 -5.6187 -5.6111 -5.6111 -5.5617 -5.5617 -5.5489 -5.5489 -5.5015 -5.5015 -5.4874 -5.4874 -5.4798 -5.4798 -5.4478 -5.4478 -5.4373 -5.4373 -5.4366 -5.4366 -5.4186 -5.4186 -5.3960 -5.3960 -4.1094 -4.1094 -3.2567 -3.2567 -2.3261 -2.3261 -1.9771 -1.9771 -1.9196 -1.9196 -1.8077 -1.8077 -1.6499 -1.6499 -1.5536 -1.5536 -1.5304 -1.5304 -0.8848 -0.8848 -0.7957 -0.7957 -0.7429 -0.7429 -0.7013 -0.7013 -0.6933 -0.6933 -0.3430 -0.3430 -0.1177 -0.1177 0.1600 0.1600 0.2075 0.2075 0.2139 0.2139 0.4099 0.4099 0.4384 0.4384 0.4830 0.4830 0.4995 0.4995 0.6253 0.6253 0.6828 0.6828 0.6878 0.6878 0.7756 0.7756 0.8202 0.8202 0.9098 0.9098 1.0960 1.0960 1.1213 1.1213 1.1839 1.1839 1.8089 1.8089 2.2344 2.2344 6.0440 6.0440 6.4705 6.4705 6.7622 6.7622 7.8481 7.8481 8.1004 8.1004 8.3843 8.3843 8.7811 8.7811 9.4593 9.4593 9.8470 9.8470 10.2308 10.2308 11.0766 11.0767 11.0972 11.0973 11.4391 11.4393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1858 -20.1858 -20.1076 -20.1076 -18.6171 -18.6171 -18.5825 -18.5825 -18.4869 -18.4869 -18.4639 -18.4639 -18.2414 -18.2414 -18.2308 -18.2308 -18.1303 -18.1303 -18.1236 -18.1236 -7.7373 -7.7373 -7.7353 -7.7353 -7.6836 -7.6836 -7.6812 -7.6812 -7.6667 -7.6667 -7.6527 -7.6527 -7.6457 -7.6457 -7.6361 -7.6361 -5.6182 -5.6182 -5.6125 -5.6125 -5.5580 -5.5580 -5.5532 -5.5532 -5.4992 -5.4992 -5.4860 -5.4860 -5.4692 -5.4692 -5.4623 -5.4623 -5.4378 -5.4378 -5.4347 -5.4347 -5.4139 -5.4139 -5.3961 -5.3961 -3.9626 -3.9626 -3.5716 -3.5716 -2.0648 -2.0648 -1.8538 -1.8538 -1.7734 -1.7734 -1.7185 -1.7185 -1.6170 -1.6170 -1.5665 -1.5665 -1.4212 -1.4212 -1.2188 -1.2188 -1.2014 -1.2014 -0.9691 -0.9691 -0.6501 -0.6501 -0.5937 -0.5937 -0.4534 -0.4534 -0.3051 -0.3051 0.1709 0.1709 0.1921 0.1921 0.3465 0.3465 0.3774 0.3774 0.4295 0.4295 0.5185 0.5185 0.5502 0.5502 0.6752 0.6752 0.7692 0.7692 0.7959 0.7959 0.8413 0.8413 0.8622 0.8622 0.9777 0.9777 1.0962 1.0962 1.1078 1.1078 1.5279 1.5279 1.5351 1.5351 2.0446 2.0446 6.0646 6.0646 6.4715 6.4715 7.3149 7.3149 7.8093 7.8093 8.2962 8.2962 8.4674 8.4674 8.8007 8.8007 9.3009 9.3009 9.4717 9.4717 10.4504 10.4504 10.5253 10.5254 11.0887 11.0887 11.3023 11.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2223 -20.2223 -20.0660 -20.0660 -18.6327 -18.6327 -18.5602 -18.5602 -18.5032 -18.5032 -18.4556 -18.4556 -18.2476 -18.2476 -18.2258 -18.2258 -18.1352 -18.1352 -18.1219 -18.1219 -7.7345 -7.7345 -7.7331 -7.7331 -7.6896 -7.6896 -7.6834 -7.6834 -7.6707 -7.6707 -7.6559 -7.6559 -7.6438 -7.6438 -7.6314 -7.6314 -5.6138 -5.6138 -5.6080 -5.6080 -5.5691 -5.5691 -5.5519 -5.5519 -5.5007 -5.5007 -5.4944 -5.4944 -5.4754 -5.4754 -5.4490 -5.4490 -5.4467 -5.4467 -5.4340 -5.4340 -5.4152 -5.4152 -5.4011 -5.4011 -4.1057 -4.1057 -3.2500 -3.2500 -2.3620 -2.3620 -2.0597 -2.0597 -1.8480 -1.8480 -1.7348 -1.7348 -1.6286 -1.6286 -1.5302 -1.5302 -1.4128 -1.4128 -0.9757 -0.9757 -0.8683 -0.8683 -0.7371 -0.7371 -0.6810 -0.6810 -0.5942 -0.5942 -0.3031 -0.3031 -0.1069 -0.1069 0.1202 0.1202 0.1813 0.1813 0.2412 0.2412 0.3370 0.3370 0.4014 0.4014 0.4887 0.4887 0.5427 0.5427 0.5805 0.5805 0.6736 0.6736 0.6925 0.6925 0.7378 0.7378 0.7714 0.7714 0.9073 0.9073 1.0639 1.0639 1.0962 1.0962 1.3583 1.3583 1.6936 1.6936 2.1807 2.1807 6.2768 6.2768 6.5776 6.5776 6.8527 6.8527 7.5377 7.5377 8.0667 8.0667 8.2459 8.2459 8.7490 8.7490 9.3148 9.3148 9.8153 9.8153 10.4994 10.4994 10.7120 10.7120 10.9414 10.9414 11.4482 11.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1854 -20.1854 -20.1073 -20.1073 -18.6145 -18.6145 -18.5788 -18.5788 -18.4886 -18.4886 -18.4644 -18.4644 -18.2422 -18.2422 -18.2313 -18.2313 -18.1324 -18.1324 -18.1257 -18.1257 -7.7349 -7.7349 -7.7332 -7.7332 -7.6859 -7.6859 -7.6826 -7.6826 -7.6679 -7.6679 -7.6568 -7.6568 -7.6447 -7.6447 -7.6368 -7.6368 -5.6147 -5.6147 -5.6076 -5.6076 -5.5672 -5.5672 -5.5571 -5.5571 -5.4974 -5.4974 -5.4859 -5.4859 -5.4755 -5.4755 -5.4591 -5.4591 -5.4402 -5.4402 -5.4323 -5.4323 -5.4169 -5.4169 -5.4011 -5.4011 -3.9547 -3.9547 -3.5586 -3.5586 -2.1768 -2.1768 -2.0164 -2.0164 -1.7376 -1.7376 -1.6603 -1.6603 -1.5664 -1.5664 -1.5066 -1.5066 -1.3189 -1.3189 -1.1856 -1.1856 -0.9516 -0.9516 -0.9047 -0.9047 -0.6705 -0.6705 -0.5945 -0.5945 -0.4015 -0.4015 -0.3032 -0.3032 0.0973 0.0973 0.1441 0.1441 0.1669 0.1669 0.2657 0.2657 0.4204 0.4204 0.4514 0.4514 0.4942 0.4942 0.6313 0.6313 0.7217 0.7217 0.7813 0.7813 0.8038 0.8038 0.8589 0.8589 1.0605 1.0605 1.0781 1.0781 1.1664 1.1664 1.5297 1.5297 1.6550 1.6550 1.9977 1.9977 6.3160 6.3160 6.5879 6.5879 7.3068 7.3068 7.5603 7.5603 8.1559 8.1559 8.4319 8.4319 8.9151 8.9151 9.0652 9.0652 9.4966 9.4966 10.2599 10.2599 10.5759 10.5759 10.7653 10.7653 11.3288 11.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2218 -20.2218 -20.0658 -20.0658 -18.6305 -18.6305 -18.5553 -18.5553 -18.5062 -18.5062 -18.4558 -18.4558 -18.2486 -18.2486 -18.2260 -18.2260 -18.1373 -18.1373 -18.1241 -18.1241 -7.7321 -7.7321 -7.7309 -7.7309 -7.6887 -7.6887 -7.6883 -7.6883 -7.6702 -7.6702 -7.6601 -7.6601 -7.6429 -7.6429 -7.6335 -7.6335 -5.6068 -5.6068 -5.6052 -5.6052 -5.5693 -5.5693 -5.5662 -5.5662 -5.5004 -5.5004 -5.4995 -5.4995 -5.4657 -5.4657 -5.4588 -5.4588 -5.4469 -5.4469 -5.4343 -5.4343 -5.4110 -5.4110 -5.4091 -5.4091 -4.1020 -4.1020 -3.2434 -3.2434 -2.4178 -2.4178 -2.0341 -2.0341 -1.7308 -1.7308 -1.7162 -1.7162 -1.5962 -1.5962 -1.5458 -1.5458 -1.4729 -1.4729 -0.9388 -0.9388 -0.8560 -0.8560 -0.7051 -0.7051 -0.7038 -0.7038 -0.4193 -0.4193 -0.2479 -0.2479 -0.0931 -0.0931 -0.0709 -0.0709 0.1549 0.1549 0.1667 0.1667 0.2245 0.2245 0.3354 0.3354 0.4294 0.4294 0.5898 0.5898 0.6164 0.6164 0.6643 0.6643 0.7280 0.7280 0.7474 0.7474 0.8740 0.8740 0.9072 0.9072 1.0417 1.0417 1.0713 1.0713 1.3735 1.3735 1.7226 1.7226 2.0410 2.0410 6.6054 6.6054 6.6384 6.6384 7.0851 7.0851 7.1956 7.1956 7.9607 7.9607 8.0153 8.0153 8.7909 8.7909 9.0768 9.0768 10.0078 10.0078 10.1409 10.1409 10.7117 10.7117 10.7681 10.7681 11.4970 11.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1849 -20.1849 -20.1071 -20.1071 -18.6119 -18.6119 -18.5748 -18.5748 -18.4906 -18.4906 -18.4650 -18.4650 -18.2430 -18.2430 -18.2317 -18.2317 -18.1345 -18.1345 -18.1279 -18.1279 -7.7320 -7.7320 -7.7311 -7.7311 -7.6881 -7.6881 -7.6847 -7.6847 -7.6689 -7.6689 -7.6609 -7.6609 -7.6439 -7.6439 -7.6376 -7.6376 -5.6070 -5.6070 -5.6057 -5.6057 -5.5733 -5.5733 -5.5661 -5.5661 -5.4958 -5.4958 -5.4850 -5.4850 -5.4742 -5.4742 -5.4656 -5.4656 -5.4401 -5.4401 -5.4322 -5.4322 -5.4134 -5.4134 -5.4105 -5.4105 -3.9466 -3.9466 -3.5452 -3.5452 -2.2709 -2.2709 -2.0823 -2.0823 -1.6952 -1.6952 -1.6454 -1.6454 -1.5154 -1.5154 -1.5125 -1.5125 -1.3233 -1.3233 -0.9227 -0.9227 -0.8733 -0.8733 -0.8250 -0.8250 -0.5894 -0.5894 -0.4976 -0.4976 -0.3068 -0.3068 -0.2605 -0.2605 -0.2501 -0.2501 -0.0025 -0.0025 0.1091 0.1091 0.1311 0.1311 0.3697 0.3697 0.4165 0.4165 0.4450 0.4450 0.6241 0.6241 0.6897 0.6897 0.7584 0.7584 0.7916 0.7916 0.8640 0.8640 1.0333 1.0333 1.0496 1.0496 1.3607 1.3607 1.4605 1.4605 1.7787 1.7787 1.9470 1.9470 6.6097 6.6097 6.7164 6.7164 7.2604 7.2604 7.3837 7.3837 8.1054 8.1054 8.3347 8.3347 8.7402 8.7402 9.0107 9.0107 9.6538 9.6538 9.8375 9.8375 10.4802 10.4802 10.6218 10.6218 11.4551 11.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2223 -20.2223 -20.0660 -20.0660 -18.6327 -18.6327 -18.5602 -18.5602 -18.5032 -18.5032 -18.4556 -18.4556 -18.2476 -18.2476 -18.2258 -18.2258 -18.1352 -18.1352 -18.1219 -18.1219 -7.7345 -7.7345 -7.7331 -7.7331 -7.6896 -7.6896 -7.6834 -7.6834 -7.6707 -7.6707 -7.6559 -7.6559 -7.6438 -7.6438 -7.6314 -7.6314 -5.6138 -5.6138 -5.6080 -5.6080 -5.5691 -5.5691 -5.5519 -5.5519 -5.5007 -5.5007 -5.4944 -5.4944 -5.4754 -5.4754 -5.4490 -5.4490 -5.4467 -5.4467 -5.4340 -5.4340 -5.4152 -5.4152 -5.4011 -5.4011 -4.1057 -4.1057 -3.2500 -3.2500 -2.3620 -2.3620 -2.0597 -2.0597 -1.8480 -1.8480 -1.7348 -1.7348 -1.6286 -1.6286 -1.5302 -1.5302 -1.4128 -1.4128 -0.9757 -0.9757 -0.8683 -0.8683 -0.7371 -0.7371 -0.6810 -0.6810 -0.5942 -0.5942 -0.3031 -0.3031 -0.1069 -0.1069 0.1202 0.1202 0.1813 0.1813 0.2412 0.2412 0.3370 0.3370 0.4014 0.4014 0.4887 0.4887 0.5427 0.5427 0.5805 0.5805 0.6736 0.6736 0.6925 0.6925 0.7378 0.7378 0.7714 0.7714 0.9073 0.9073 1.0639 1.0639 1.0962 1.0962 1.3583 1.3583 1.6936 1.6936 2.1807 2.1807 6.2768 6.2768 6.5776 6.5776 6.8527 6.8527 7.5377 7.5377 8.0667 8.0667 8.2459 8.2459 8.7490 8.7490 9.3148 9.3148 9.8153 9.8153 10.4994 10.4994 10.7120 10.7120 10.9414 10.9414 11.4482 11.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1854 -20.1854 -20.1073 -20.1073 -18.6145 -18.6145 -18.5788 -18.5788 -18.4886 -18.4886 -18.4644 -18.4644 -18.2422 -18.2422 -18.2313 -18.2313 -18.1324 -18.1324 -18.1257 -18.1257 -7.7349 -7.7349 -7.7332 -7.7332 -7.6859 -7.6859 -7.6826 -7.6826 -7.6679 -7.6679 -7.6568 -7.6568 -7.6447 -7.6447 -7.6368 -7.6368 -5.6147 -5.6147 -5.6076 -5.6076 -5.5672 -5.5672 -5.5571 -5.5571 -5.4974 -5.4974 -5.4859 -5.4859 -5.4755 -5.4755 -5.4591 -5.4591 -5.4402 -5.4402 -5.4323 -5.4323 -5.4169 -5.4169 -5.4011 -5.4011 -3.9547 -3.9547 -3.5586 -3.5586 -2.1768 -2.1768 -2.0164 -2.0164 -1.7376 -1.7376 -1.6603 -1.6603 -1.5664 -1.5664 -1.5066 -1.5066 -1.3189 -1.3189 -1.1856 -1.1856 -0.9516 -0.9516 -0.9047 -0.9047 -0.6705 -0.6705 -0.5945 -0.5945 -0.4015 -0.4015 -0.3032 -0.3032 0.0973 0.0973 0.1441 0.1441 0.1669 0.1669 0.2657 0.2657 0.4204 0.4204 0.4514 0.4514 0.4942 0.4942 0.6313 0.6313 0.7217 0.7217 0.7813 0.7813 0.8038 0.8038 0.8589 0.8589 1.0605 1.0605 1.0781 1.0781 1.1664 1.1664 1.5297 1.5297 1.6550 1.6550 1.9977 1.9977 6.3160 6.3160 6.5879 6.5879 7.3068 7.3068 7.5603 7.5603 8.1559 8.1559 8.4319 8.4319 8.9151 8.9151 9.0652 9.0652 9.4966 9.4966 10.2599 10.2599 10.5759 10.5759 10.7653 10.7653 11.3287 11.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2218 -20.2218 -20.0658 -20.0658 -18.6305 -18.6305 -18.5555 -18.5555 -18.5059 -18.5059 -18.4557 -18.4557 -18.2488 -18.2488 -18.2262 -18.2262 -18.1373 -18.1373 -18.1240 -18.1240 -7.7327 -7.7327 -7.7303 -7.7303 -7.6906 -7.6906 -7.6865 -7.6865 -7.6694 -7.6694 -7.6611 -7.6611 -7.6457 -7.6457 -7.6305 -7.6305 -5.6073 -5.6073 -5.6045 -5.6045 -5.5727 -5.5727 -5.5631 -5.5631 -5.5072 -5.5072 -5.4906 -5.4906 -5.4771 -5.4771 -5.4503 -5.4503 -5.4475 -5.4475 -5.4345 -5.4345 -5.4094 -5.4094 -5.4090 -5.4090 -4.1020 -4.1020 -3.2439 -3.2439 -2.3003 -2.3003 -2.1988 -2.1988 -1.8241 -1.8241 -1.7866 -1.7866 -1.6127 -1.6127 -1.5534 -1.5534 -1.0430 -1.0430 -0.9775 -0.9775 -0.8459 -0.8459 -0.7194 -0.7194 -0.6395 -0.6395 -0.5302 -0.5302 -0.3063 -0.3063 -0.1621 -0.1621 0.0468 0.0468 0.0482 0.0482 0.1507 0.1507 0.1714 0.1714 0.3394 0.3394 0.4913 0.4913 0.5295 0.5295 0.5605 0.5605 0.6220 0.6220 0.6952 0.6952 0.7115 0.7115 0.9051 0.9051 1.0311 1.0311 1.0727 1.0727 1.1255 1.1255 1.4145 1.4145 1.6363 1.6363 2.1126 2.1126 6.4842 6.4842 6.5451 6.5451 7.0850 7.0850 7.2174 7.2174 7.7823 7.7823 8.4998 8.4998 8.9322 8.9322 9.2713 9.2713 9.6586 9.6586 10.0880 10.0880 10.5307 10.5307 10.9681 10.9681 11.5033 11.5033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1849 -20.1849 -20.1071 -20.1071 -18.6119 -18.6119 -18.5750 -18.5750 -18.4903 -18.4903 -18.4648 -18.4648 -18.2431 -18.2431 -18.2319 -18.2319 -18.1345 -18.1345 -18.1278 -18.1278 -7.7323 -7.7323 -7.7307 -7.7307 -7.6884 -7.6884 -7.6843 -7.6843 -7.6680 -7.6680 -7.6627 -7.6627 -7.6439 -7.6439 -7.6367 -7.6367 -5.6074 -5.6074 -5.6053 -5.6053 -5.5736 -5.5736 -5.5653 -5.5653 -5.4948 -5.4948 -5.4896 -5.4896 -5.4763 -5.4763 -5.4594 -5.4594 -5.4408 -5.4408 -5.4323 -5.4323 -5.4140 -5.4140 -5.4099 -5.4099 -3.9470 -3.9470 -3.5460 -3.5460 -2.1883 -2.1883 -2.1527 -2.1527 -1.7647 -1.7647 -1.7436 -1.7436 -1.5206 -1.5206 -1.3694 -1.3694 -1.2550 -1.2550 -0.9215 -0.9215 -0.9012 -0.9012 -0.6990 -0.6990 -0.6486 -0.6486 -0.5949 -0.5949 -0.4551 -0.4551 -0.3212 -0.3212 0.0210 0.0210 0.0627 0.0627 0.1683 0.1683 0.1832 0.1832 0.2331 0.2331 0.3593 0.3593 0.4604 0.4604 0.5405 0.5405 0.6750 0.6750 0.7601 0.7601 0.7959 0.7959 0.8332 0.8332 1.0339 1.0339 1.0511 1.0511 1.4078 1.4078 1.6008 1.6008 1.6386 1.6386 1.9646 1.9646 6.5263 6.5263 6.7436 6.7436 7.2213 7.2213 7.4219 7.4219 8.0562 8.0562 8.4053 8.4053 8.8982 8.8982 9.2637 9.2637 9.4982 9.4982 9.7541 9.7541 10.4902 10.4902 10.5753 10.5753 11.4735 11.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2212 -20.2212 -20.0657 -20.0657 -18.6285 -18.6285 -18.5512 -18.5512 -18.5082 -18.5082 -18.4558 -18.4558 -18.2489 -18.2489 -18.2256 -18.2256 -18.1402 -18.1402 -18.1268 -18.1268 -7.7366 -7.7366 -7.7330 -7.7330 -7.6879 -7.6879 -7.6851 -7.6851 -7.6695 -7.6695 -7.6617 -7.6617 -7.6515 -7.6515 -7.6251 -7.6251 -5.6168 -5.6168 -5.6123 -5.6123 -5.5732 -5.5732 -5.5588 -5.5588 -5.5062 -5.5062 -5.4919 -5.4919 -5.4712 -5.4712 -5.4578 -5.4578 -5.4468 -5.4468 -5.4339 -5.4339 -5.4144 -5.4144 -5.4024 -5.4024 -4.1001 -4.1001 -3.2374 -3.2374 -2.3586 -2.3586 -2.0896 -2.0896 -1.8875 -1.8875 -1.7201 -1.7201 -1.6806 -1.6806 -1.4249 -1.4249 -1.1619 -1.1619 -0.8290 -0.8290 -0.7960 -0.7960 -0.7108 -0.7108 -0.6248 -0.6248 -0.3466 -0.3466 -0.2998 -0.2998 -0.2251 -0.2251 -0.1056 -0.1056 -0.0196 -0.0196 0.1084 0.1084 0.1451 0.1451 0.2340 0.2340 0.3914 0.3914 0.4850 0.4850 0.5363 0.5363 0.6260 0.6260 0.6570 0.6570 0.6994 0.6994 0.9034 0.9034 1.0016 1.0016 1.0457 1.0457 1.3638 1.3638 1.4978 1.4978 1.7916 1.7916 2.0263 2.0263 6.3952 6.3952 6.5415 6.5415 6.7738 6.7738 6.9955 6.9955 7.6732 7.6732 8.5986 8.5986 8.9288 8.9288 9.3623 9.3623 9.8044 9.8044 10.4539 10.4539 10.7926 10.7926 11.2201 11.2201 11.5788 11.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1844 -20.1844 -20.1069 -20.1069 -18.6096 -18.6096 -18.5714 -18.5714 -18.4920 -18.4920 -18.4653 -18.4653 -18.2431 -18.2431 -18.2315 -18.2315 -18.1374 -18.1374 -18.1306 -18.1306 -7.7357 -7.7357 -7.7329 -7.7329 -7.6871 -7.6871 -7.6824 -7.6824 -7.6686 -7.6686 -7.6623 -7.6623 -7.6481 -7.6481 -7.6335 -7.6335 -5.6166 -5.6166 -5.6097 -5.6097 -5.5719 -5.5719 -5.5634 -5.5634 -5.4961 -5.4961 -5.4835 -5.4835 -5.4751 -5.4751 -5.4626 -5.4626 -5.4485 -5.4485 -5.4289 -5.4289 -5.4197 -5.4197 -5.4064 -5.4064 -3.9416 -3.9416 -3.5360 -3.5360 -2.2551 -2.2551 -2.1253 -2.1253 -1.8216 -1.8216 -1.7309 -1.7309 -1.4437 -1.4437 -1.3268 -1.3268 -1.1681 -1.1681 -0.8890 -0.8890 -0.8719 -0.8719 -0.6819 -0.6819 -0.5918 -0.5918 -0.4522 -0.4522 -0.2892 -0.2892 -0.2607 -0.2607 -0.2430 -0.2430 -0.1381 -0.1381 0.0494 0.0494 0.1188 0.1188 0.1996 0.1996 0.3425 0.3425 0.4214 0.4214 0.5186 0.5186 0.6464 0.6464 0.7464 0.7464 0.7639 0.7639 0.8228 0.8228 1.0076 1.0076 1.0245 1.0245 1.4985 1.4985 1.5823 1.5823 1.8797 1.8797 1.9969 1.9969 6.2745 6.2745 6.4684 6.4684 7.1063 7.1063 7.4147 7.4147 8.0617 8.0617 8.5117 8.5117 8.8941 8.8941 9.3219 9.3219 9.4932 9.4932 10.1476 10.1476 10.7570 10.7570 10.8736 10.8736 11.4955 11.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2218 -20.2218 -20.0658 -20.0658 -18.6307 -18.6307 -18.5566 -18.5566 -18.5049 -18.5049 -18.4557 -18.4557 -18.2479 -18.2479 -18.2253 -18.2253 -18.1381 -18.1381 -18.1247 -18.1247 -7.7379 -7.7379 -7.7358 -7.7358 -7.6864 -7.6864 -7.6830 -7.6830 -7.6706 -7.6706 -7.6559 -7.6559 -7.6514 -7.6514 -7.6250 -7.6250 -5.6210 -5.6210 -5.6150 -5.6150 -5.5661 -5.5661 -5.5560 -5.5560 -5.4994 -5.4994 -5.4943 -5.4943 -5.4663 -5.4663 -5.4611 -5.4611 -5.4435 -5.4435 -5.4354 -5.4354 -5.4143 -5.4143 -5.3997 -5.3997 -4.1038 -4.1038 -3.2436 -3.2436 -2.3658 -2.3658 -1.9665 -1.9665 -1.9623 -1.9623 -1.7750 -1.7750 -1.6370 -1.6370 -1.4102 -1.4102 -1.2498 -1.2498 -1.0449 -1.0449 -0.8467 -0.8467 -0.7238 -0.7238 -0.6487 -0.6487 -0.4954 -0.4954 -0.2751 -0.2751 -0.1661 -0.1661 -0.0212 -0.0212 0.0604 0.0604 0.1319 0.1319 0.2973 0.2973 0.3781 0.3781 0.4795 0.4795 0.5227 0.5227 0.5269 0.5269 0.6539 0.6539 0.6638 0.6638 0.6851 0.6851 0.9028 0.9028 1.0314 1.0314 1.0606 1.0606 1.0695 1.0695 1.5648 1.5648 1.6601 1.6601 2.1925 2.1925 6.3150 6.3150 6.3583 6.3583 6.6996 6.6996 7.1691 7.1691 7.9109 7.9109 8.5285 8.5285 8.7856 8.7856 9.4636 9.4636 9.8064 9.8064 10.7743 10.7743 11.1762 11.1762 11.2911 11.2911 11.5353 11.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1849 -20.1849 -20.1071 -20.1071 -18.6122 -18.6122 -18.5755 -18.5755 -18.4900 -18.4900 -18.4648 -18.4648 -18.2423 -18.2423 -18.2310 -18.2310 -18.1352 -18.1352 -18.1285 -18.1285 -7.7374 -7.7374 -7.7358 -7.7358 -7.6839 -7.6839 -7.6815 -7.6815 -7.6682 -7.6682 -7.6572 -7.6572 -7.6487 -7.6487 -7.6335 -7.6335 -5.6193 -5.6193 -5.6144 -5.6144 -5.5628 -5.5628 -5.5600 -5.5600 -5.4962 -5.4962 -5.4862 -5.4862 -5.4667 -5.4667 -5.4643 -5.4643 -5.4491 -5.4491 -5.4316 -5.4316 -5.4164 -5.4164 -5.4014 -5.4014 -3.9495 -3.9495 -3.5489 -3.5489 -2.2107 -2.2107 -2.0100 -2.0100 -1.8555 -1.8555 -1.6884 -1.6884 -1.5222 -1.5222 -1.3028 -1.3028 -1.2160 -1.2160 -1.1586 -1.1586 -0.9214 -0.9214 -0.9159 -0.9159 -0.6273 -0.6273 -0.5837 -0.5837 -0.3423 -0.3423 -0.2809 -0.2809 0.0692 0.0692 0.0814 0.0814 0.1242 0.1242 0.1807 0.1807 0.3080 0.3080 0.3208 0.3208 0.4736 0.4736 0.5717 0.5717 0.6871 0.6871 0.7651 0.7651 0.7788 0.7788 0.8243 0.8243 1.0329 1.0329 1.0540 1.0540 1.3119 1.3119 1.6030 1.6030 1.7759 1.7759 2.0816 2.0816 6.0676 6.0676 6.3599 6.3599 7.2550 7.2550 7.4821 7.4821 8.1148 8.1148 8.6140 8.6140 8.7414 8.7414 9.3561 9.3561 9.4607 9.4607 10.4750 10.4750 11.0029 11.0029 11.2160 11.2161 11.3905 11.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2218 -20.2218 -20.0658 -20.0658 -18.6305 -18.6305 -18.5553 -18.5553 -18.5062 -18.5062 -18.4558 -18.4558 -18.2486 -18.2486 -18.2260 -18.2260 -18.1373 -18.1373 -18.1241 -18.1241 -7.7321 -7.7321 -7.7309 -7.7309 -7.6887 -7.6887 -7.6883 -7.6883 -7.6702 -7.6702 -7.6601 -7.6601 -7.6429 -7.6429 -7.6335 -7.6335 -5.6068 -5.6068 -5.6052 -5.6052 -5.5693 -5.5693 -5.5662 -5.5662 -5.5005 -5.5005 -5.4995 -5.4995 -5.4657 -5.4657 -5.4588 -5.4588 -5.4469 -5.4469 -5.4343 -5.4343 -5.4110 -5.4110 -5.4092 -5.4092 -4.1020 -4.1020 -3.2434 -3.2434 -2.4178 -2.4178 -2.0341 -2.0341 -1.7308 -1.7308 -1.7162 -1.7162 -1.5962 -1.5962 -1.5458 -1.5458 -1.4729 -1.4729 -0.9388 -0.9388 -0.8560 -0.8560 -0.7051 -0.7051 -0.7038 -0.7038 -0.4193 -0.4193 -0.2479 -0.2479 -0.0931 -0.0931 -0.0709 -0.0709 0.1549 0.1549 0.1667 0.1667 0.2245 0.2245 0.3354 0.3354 0.4294 0.4294 0.5898 0.5898 0.6164 0.6164 0.6643 0.6643 0.7280 0.7280 0.7474 0.7474 0.8739 0.8739 0.9072 0.9072 1.0417 1.0417 1.0713 1.0713 1.3735 1.3735 1.7226 1.7226 2.0410 2.0410 6.6054 6.6054 6.6384 6.6384 7.0851 7.0851 7.1956 7.1956 7.9607 7.9607 8.0153 8.0153 8.7909 8.7909 9.0768 9.0768 10.0078 10.0078 10.1409 10.1409 10.7117 10.7117 10.7681 10.7681 11.4970 11.4970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1849 -20.1849 -20.1071 -20.1071 -18.6119 -18.6119 -18.5748 -18.5748 -18.4906 -18.4906 -18.4650 -18.4650 -18.2430 -18.2430 -18.2317 -18.2317 -18.1345 -18.1345 -18.1279 -18.1279 -7.7320 -7.7320 -7.7311 -7.7311 -7.6881 -7.6881 -7.6847 -7.6847 -7.6689 -7.6689 -7.6609 -7.6609 -7.6439 -7.6439 -7.6376 -7.6376 -5.6070 -5.6070 -5.6057 -5.6057 -5.5733 -5.5733 -5.5661 -5.5661 -5.4958 -5.4958 -5.4850 -5.4850 -5.4742 -5.4742 -5.4656 -5.4656 -5.4401 -5.4401 -5.4322 -5.4322 -5.4134 -5.4134 -5.4105 -5.4105 -3.9466 -3.9466 -3.5452 -3.5452 -2.2709 -2.2709 -2.0823 -2.0823 -1.6952 -1.6952 -1.6454 -1.6454 -1.5154 -1.5154 -1.5125 -1.5125 -1.3233 -1.3233 -0.9227 -0.9227 -0.8733 -0.8733 -0.8250 -0.8250 -0.5894 -0.5894 -0.4976 -0.4976 -0.3068 -0.3068 -0.2605 -0.2605 -0.2501 -0.2501 -0.0025 -0.0025 0.1091 0.1091 0.1311 0.1311 0.3697 0.3697 0.4165 0.4165 0.4450 0.4450 0.6241 0.6241 0.6897 0.6897 0.7584 0.7584 0.7916 0.7916 0.8640 0.8640 1.0333 1.0333 1.0496 1.0496 1.3607 1.3607 1.4605 1.4605 1.7787 1.7787 1.9470 1.9470 6.6097 6.6097 6.7164 6.7164 7.2604 7.2604 7.3837 7.3837 8.1054 8.1054 8.3347 8.3347 8.7402 8.7402 9.0107 9.0107 9.6538 9.6538 9.8375 9.8375 10.4802 10.4802 10.6218 10.6218 11.4551 11.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2212 -20.2212 -20.0657 -20.0657 -18.6285 -18.6285 -18.5512 -18.5512 -18.5082 -18.5082 -18.4558 -18.4558 -18.2489 -18.2489 -18.2256 -18.2256 -18.1402 -18.1402 -18.1268 -18.1268 -7.7366 -7.7366 -7.7330 -7.7330 -7.6879 -7.6879 -7.6851 -7.6851 -7.6695 -7.6695 -7.6617 -7.6617 -7.6515 -7.6515 -7.6251 -7.6251 -5.6168 -5.6168 -5.6123 -5.6123 -5.5732 -5.5732 -5.5588 -5.5588 -5.5062 -5.5062 -5.4919 -5.4919 -5.4712 -5.4712 -5.4578 -5.4578 -5.4468 -5.4468 -5.4339 -5.4339 -5.4144 -5.4144 -5.4024 -5.4024 -4.1001 -4.1001 -3.2374 -3.2374 -2.3586 -2.3586 -2.0896 -2.0896 -1.8875 -1.8875 -1.7201 -1.7201 -1.6806 -1.6806 -1.4249 -1.4249 -1.1619 -1.1619 -0.8290 -0.8290 -0.7960 -0.7960 -0.7108 -0.7108 -0.6248 -0.6248 -0.3466 -0.3466 -0.2998 -0.2998 -0.2251 -0.2251 -0.1056 -0.1056 -0.0196 -0.0196 0.1084 0.1084 0.1451 0.1451 0.2340 0.2340 0.3914 0.3914 0.4850 0.4850 0.5363 0.5363 0.6260 0.6260 0.6570 0.6570 0.6994 0.6994 0.9034 0.9034 1.0016 1.0016 1.0457 1.0457 1.3638 1.3638 1.4978 1.4978 1.7916 1.7916 2.0263 2.0263 6.3952 6.3952 6.5415 6.5415 6.7738 6.7738 6.9955 6.9955 7.6732 7.6732 8.5986 8.5986 8.9288 8.9288 9.3623 9.3623 9.8044 9.8044 10.4539 10.4539 10.7926 10.7926 11.2201 11.2201 11.5788 11.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1844 -20.1844 -20.1069 -20.1069 -18.6096 -18.6096 -18.5714 -18.5714 -18.4920 -18.4920 -18.4653 -18.4653 -18.2431 -18.2431 -18.2315 -18.2315 -18.1374 -18.1374 -18.1306 -18.1306 -7.7357 -7.7357 -7.7329 -7.7329 -7.6871 -7.6871 -7.6824 -7.6824 -7.6686 -7.6686 -7.6623 -7.6623 -7.6481 -7.6481 -7.6335 -7.6335 -5.6166 -5.6166 -5.6097 -5.6097 -5.5719 -5.5719 -5.5634 -5.5634 -5.4961 -5.4961 -5.4835 -5.4835 -5.4751 -5.4751 -5.4626 -5.4626 -5.4485 -5.4485 -5.4289 -5.4289 -5.4197 -5.4197 -5.4064 -5.4064 -3.9416 -3.9416 -3.5360 -3.5360 -2.2551 -2.2551 -2.1253 -2.1253 -1.8216 -1.8216 -1.7309 -1.7309 -1.4437 -1.4437 -1.3268 -1.3268 -1.1681 -1.1681 -0.8890 -0.8890 -0.8719 -0.8719 -0.6819 -0.6819 -0.5918 -0.5918 -0.4522 -0.4522 -0.2892 -0.2892 -0.2607 -0.2607 -0.2430 -0.2430 -0.1381 -0.1381 0.0494 0.0494 0.1188 0.1188 0.1996 0.1996 0.3425 0.3425 0.4214 0.4214 0.5186 0.5186 0.6464 0.6464 0.7464 0.7464 0.7639 0.7639 0.8228 0.8228 1.0076 1.0076 1.0245 1.0245 1.4985 1.4985 1.5823 1.5823 1.8797 1.8797 1.9969 1.9969 6.2745 6.2745 6.4684 6.4684 7.1063 7.1063 7.4147 7.4147 8.0617 8.0617 8.5117 8.5117 8.8941 8.8941 9.3219 9.3219 9.4932 9.4932 10.1476 10.1476 10.7570 10.7570 10.8736 10.8736 11.4954 11.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.2207 -20.2207 -20.0655 -20.0655 -18.6265 -18.6265 -18.5464 -18.5464 -18.5111 -18.5111 -18.4559 -18.4559 -18.2491 -18.2491 -18.2251 -18.2251 -18.1431 -18.1431 -18.1296 -18.1296 -7.7396 -7.7396 -7.7360 -7.7360 -7.6864 -7.6864 -7.6836 -7.6836 -7.6688 -7.6688 -7.6602 -7.6602 -7.6586 -7.6586 -7.6204 -7.6204 -5.6250 -5.6250 -5.6181 -5.6181 -5.5704 -5.5704 -5.5637 -5.5637 -5.5033 -5.5033 -5.4892 -5.4892 -5.4818 -5.4818 -5.4560 -5.4560 -5.4388 -5.4388 -5.4367 -5.4367 -5.4140 -5.4140 -5.4006 -5.4006 -4.0981 -4.0981 -3.2314 -3.2314 -2.2930 -2.2930 -2.1657 -2.1657 -1.9334 -1.9334 -1.7149 -1.7149 -1.6756 -1.6756 -1.3718 -1.3718 -0.8996 -0.8996 -0.8017 -0.8017 -0.7261 -0.7261 -0.7032 -0.7032 -0.5759 -0.5759 -0.4340 -0.4340 -0.4087 -0.4087 -0.1714 -0.1714 -0.1530 -0.1530 -0.0184 -0.0184 0.0582 0.0582 0.1071 0.1071 0.2050 0.2050 0.3101 0.3101 0.3730 0.3730 0.4382 0.4382 0.5643 0.5643 0.6318 0.6318 0.7182 0.7182 0.9018 0.9018 0.9735 0.9735 1.0199 1.0199 1.4405 1.4405 1.6270 1.6270 1.9015 1.9015 2.1240 2.1240 6.2127 6.2127 6.3839 6.3839 6.4169 6.4169 6.9566 6.9566 7.7446 7.7446 8.6871 8.6871 9.2567 9.2567 9.3681 9.3681 9.5782 9.5782 11.0712 11.0712 11.2628 11.2628 11.2837 11.2837 11.7345 11.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -20.1840 -20.1840 -20.1066 -20.1066 -18.6071 -18.6071 -18.5677 -18.5677 -18.4938 -18.4938 -18.4657 -18.4657 -18.2432 -18.2432 -18.2312 -18.2312 -18.1403 -18.1403 -18.1335 -18.1335 -7.7377 -7.7377 -7.7358 -7.7358 -7.6864 -7.6864 -7.6805 -7.6805 -7.6695 -7.6695 -7.6617 -7.6617 -7.6511 -7.6511 -7.6310 -7.6310 -5.6215 -5.6215 -5.6160 -5.6160 -5.5678 -5.5678 -5.5675 -5.5675 -5.4935 -5.4935 -5.4843 -5.4843 -5.4738 -5.4738 -5.4609 -5.4609 -5.4546 -5.4546 -5.4297 -5.4297 -5.4207 -5.4207 -5.4053 -5.4053 -3.9366 -3.9366 -3.5266 -3.5266 -2.2394 -2.2394 -2.1766 -2.1766 -1.8743 -1.8743 -1.7632 -1.7632 -1.3699 -1.3699 -1.2563 -1.2563 -0.9472 -0.9472 -0.8583 -0.8583 -0.7972 -0.7972 -0.7090 -0.7090 -0.5637 -0.5637 -0.3953 -0.3953 -0.2879 -0.2879 -0.2669 -0.2669 -0.2097 -0.2097 -0.1446 -0.1446 -0.0982 -0.0982 0.0286 0.0286 0.0385 0.0385 0.2546 0.2546 0.3786 0.3786 0.5260 0.5260 0.6225 0.6225 0.7174 0.7174 0.7407 0.7407 0.7928 0.7928 0.9857 0.9857 0.9968 0.9968 1.5728 1.5728 1.6353 1.6353 1.9862 1.9862 2.0918 2.0918 6.0667 6.0667 6.2896 6.2896 6.8123 6.8123 7.4245 7.4245 8.1220 8.1220 8.5450 8.5450 9.0993 9.0993 9.3259 9.3259 9.5877 9.5877 10.4658 10.4658 11.1944 11.1944 11.2901 11.2901 11.4628 11.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.7588 ev ! total energy = -964.53660398 Ry Harris-Foulkes estimate = -964.53660399 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -495.42491220 Ry hartree contribution = 328.19597675 Ry xc contribution = -229.99261224 Ry ewald contribution = -567.31505629 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file AlTl2F5.save init_run : 5.13s CPU 5.36s WALL ( 1 calls) electrons : 314.22s CPU 321.22s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 4.62s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 268.88s CPU 271.44s WALL ( 21 calls) sum_band : 41.00s CPU 43.34s WALL ( 21 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 22 calls) v_h : 0.00s CPU 0.02s WALL ( 22 calls) v_xc : 0.21s CPU 0.21s WALL ( 22 calls) newd : 3.92s CPU 6.07s WALL ( 22 calls) mix_rho : 0.22s CPU 0.22s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.01s CPU 1.04s WALL ( 860 calls) cegterg : 250.97s CPU 253.29s WALL ( 420 calls) Called by sum_band: sum_band:bec : 3.80s CPU 3.77s WALL ( 420 calls) addusdens : 2.56s CPU 4.59s WALL ( 21 calls) Called by *egterg: h_psi : 146.48s CPU 147.57s WALL ( 1610 calls) s_psi : 19.16s CPU 19.16s WALL ( 1610 calls) g_psi : 0.37s CPU 0.37s WALL ( 1170 calls) cdiaghg : 50.56s CPU 51.21s WALL ( 1590 calls) cegterg:over : 12.86s CPU 12.86s WALL ( 1170 calls) cegterg:upda : 10.57s CPU 10.67s WALL ( 1170 calls) cegterg:last : 4.71s CPU 4.73s WALL ( 420 calls) cdiaghg:chol : 3.24s CPU 3.25s WALL ( 1590 calls) cdiaghg:inve : 2.44s CPU 2.46s WALL ( 1590 calls) cdiaghg:para : 4.28s CPU 4.51s WALL ( 3180 calls) Called by h_psi: h_psi:vloc : 112.51s CPU 113.62s WALL ( 1610 calls) h_psi:vnl : 32.99s CPU 33.03s WALL ( 1610 calls) add_vuspsi : 16.53s CPU 16.54s WALL ( 1610 calls) General routines calbec : 23.44s CPU 23.46s WALL ( 2030 calls) fft : 0.52s CPU 0.52s WALL ( 666 calls) ffts : 0.05s CPU 0.05s WALL ( 172 calls) fftw : 126.76s CPU 127.86s WALL ( 721940 calls) interpolate : 0.17s CPU 0.18s WALL ( 172 calls) Parallel routines fft_scatter : 44.28s CPU 44.75s WALL ( 722778 calls) PWSCF : 5m26.90s CPU 5m39.10s WALL This run was terminated on: 19:20:59 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=