Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32: 4 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 345 345 91 20278 20278 2744 Max 346 346 92 20279 20279 2747 Sum 12439 12439 3287 730023 730023 98819 bravais-lattice index = 14 lattice parameter (alat) = 35.3454 a.u. unit-cell volume = 7551.0616 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 35.345435 celldm(2)= 0.390879 celldm(3)= 0.453219 celldm(4)= 0.261178 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.390879 0.000000 ) a(3) = ( 0.000000 0.118371 0.437488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.558337 -0.692209 ) b(3) = ( 0.000000 0.000000 2.285779 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0591855 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2187438 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0591855 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2187438 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.7619264), wk = 0.0740741 k( 3) = ( 0.0000000 0.8527789 -0.2307362), wk = 0.0740741 k( 4) = ( 0.0000000 0.8527789 0.5311902), wk = 0.0740741 k( 5) = ( 0.0000000 0.8527789 -0.9926626), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.7619264), wk = 0.1481481 k( 8) = ( 0.3333333 0.8527789 -0.2307362), wk = 0.1481481 k( 9) = ( 0.3333333 0.8527789 0.5311902), wk = 0.1481481 k( 10) = ( 0.3333333 0.8527789 -0.9926626), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 730023 G-vectors FFT dimensions: ( 216, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 18.57 Mb ( 5072, 240) NL pseudopotentials 35.91 Mb ( 2536, 928) Each V/rho on FFT grid 0.79 Mb ( 51840) Each G-vector array 0.15 Mb ( 20279) G-vector shells 0.15 Mb ( 19753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 74.30 Mb ( 5072, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 6.80 Mb ( 928, 2, 240) Arrays for rho mixing 6.33 Mb ( 51840, 8) Initial potential from superposition of free atoms starting charge 199.83805, renormalised to 200.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 36.2 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 7.0 total cpu time spent up to now is 261.0 secs total energy = -1158.87945481 Ry Harris-Foulkes estimate = -1159.38319138 Ry estimated scf accuracy < 0.70479467 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 2.8 total cpu time spent up to now is 385.0 secs total energy = -1158.98346832 Ry Harris-Foulkes estimate = -1159.29952115 Ry estimated scf accuracy < 0.57582827 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 2.4 total cpu time spent up to now is 497.2 secs total energy = -1159.01206571 Ry Harris-Foulkes estimate = -1159.19624344 Ry estimated scf accuracy < 3.37656093 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 3.0 total cpu time spent up to now is 592.5 secs total energy = -1159.06469842 Ry Harris-Foulkes estimate = -1159.21673692 Ry estimated scf accuracy < 5.67915895 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 683.3 secs total energy = -1159.14478235 Ry Harris-Foulkes estimate = -1159.14614422 Ry estimated scf accuracy < 0.00520950 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 11.2 total cpu time spent up to now is 837.0 secs total energy = -1159.14482663 Ry Harris-Foulkes estimate = -1159.14669951 Ry estimated scf accuracy < 0.02654765 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 3.0 total cpu time spent up to now is 933.2 secs total energy = -1159.14507175 Ry Harris-Foulkes estimate = -1159.14736631 Ry estimated scf accuracy < 0.07601996 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1025.7 secs total energy = -1159.14622540 Ry Harris-Foulkes estimate = -1159.14627237 Ry estimated scf accuracy < 0.00014837 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1125.6 secs total energy = -1159.14624698 Ry Harris-Foulkes estimate = -1159.14625776 Ry estimated scf accuracy < 0.00004305 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1231.7 secs total energy = -1159.14619227 Ry Harris-Foulkes estimate = -1159.14632262 Ry estimated scf accuracy < 0.00471646 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1335.6 secs total energy = -1159.14625764 Ry Harris-Foulkes estimate = -1159.14625785 Ry estimated scf accuracy < 0.00000345 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1424.5 secs total energy = -1159.14625782 Ry Harris-Foulkes estimate = -1159.14625782 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1572.5 secs total energy = -1159.14625788 Ry Harris-Foulkes estimate = -1159.14625788 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1662.1 secs total energy = -1159.14625788 Ry Harris-Foulkes estimate = -1159.14625788 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1750.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 91253 PWs) bands (ev): -16.5168 -16.5168 -16.5163 -16.5163 -16.5158 -16.5158 -16.5153 -16.5153 -9.5541 -9.5541 -9.5443 -9.5443 -9.5379 -9.5379 -9.5314 -9.5314 -9.5017 -9.5017 -9.4972 -9.4972 -9.4955 -9.4955 -9.4931 -9.4931 -9.1491 -9.1491 -9.0553 -9.0553 -9.0164 -9.0164 -8.8694 -8.8694 -8.8414 -8.8414 -8.8120 -8.8120 -8.7976 -8.7976 -8.7757 -8.7757 -8.3620 -8.3620 -8.3384 -8.3384 -8.3251 -8.3251 -8.3139 -8.3139 -8.2756 -8.2756 -8.2582 -8.2582 -8.2335 -8.2335 -8.2143 -8.2143 -6.9081 -6.9081 -6.9027 -6.9027 -6.8895 -6.8895 -6.8843 -6.8843 -6.8764 -6.8764 -6.8722 -6.8722 -6.8680 -6.8680 -6.8644 -6.8644 -6.7823 -6.7823 -6.7690 -6.7690 -6.7641 -6.7641 -6.7526 -6.7526 -5.2815 -5.2815 -5.2784 -5.2784 -5.2705 -5.2705 -5.2691 -5.2691 -3.8561 -3.8561 -3.8455 -3.8455 -3.8441 -3.8441 -3.8441 -3.8441 -3.8355 -3.8355 -3.8298 -3.8298 -3.8192 -3.8192 -3.8162 -3.8162 -2.9341 -2.9341 -2.8963 -2.8963 -2.8337 -2.8337 -2.7749 -2.7749 -0.0107 -0.0107 0.0368 0.0368 0.0836 0.0836 0.1164 0.1164 0.1854 0.1854 0.2199 0.2199 0.4187 0.4187 0.4305 0.4305 0.6124 0.6124 0.6195 0.6195 0.7793 0.7793 0.8322 0.8322 0.9133 0.9133 1.1260 1.1260 1.1559 1.1559 1.2581 1.2581 1.3017 1.3017 1.3179 1.3179 1.4215 1.4215 1.4387 1.4387 1.5796 1.5796 1.6430 1.6430 1.6749 1.6749 1.7061 1.7061 1.7665 1.7665 1.8447 1.8447 1.8840 1.8840 1.9111 1.9111 1.9449 1.9449 2.0560 2.0560 2.1064 2.1064 2.1597 2.1597 2.2037 2.2037 2.3154 2.3154 2.3252 2.3252 2.3709 2.3709 2.4241 2.4241 2.4937 2.4937 2.5054 2.5054 2.5681 2.5681 2.7997 2.7997 2.9146 2.9146 2.9499 2.9499 3.0483 3.0483 4.3892 4.3892 4.5564 4.5564 4.6894 4.6894 4.7493 4.7493 6.8177 6.8177 7.1060 7.1060 7.2115 7.2115 7.2602 7.2602 7.4584 7.4584 7.5415 7.5415 7.7036 7.7036 7.7319 7.7319 7.8503 7.8503 7.8871 7.8871 7.9489 7.9489 8.0485 8.0485 8.1053 8.1053 8.1491 8.1491 8.2600 8.2600 8.2797 8.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.7619 ( 91255 PWs) bands (ev): -16.5164 -16.5164 -16.5161 -16.5161 -16.5159 -16.5159 -16.5156 -16.5156 -9.5596 -9.5596 -9.5538 -9.5538 -9.5423 -9.5423 -9.5384 -9.5384 -9.4990 -9.4990 -9.4978 -9.4978 -9.4940 -9.4940 -9.4916 -9.4916 -9.0697 -9.0697 -9.0157 -9.0157 -8.9848 -8.9848 -8.9254 -8.9254 -8.8481 -8.8481 -8.8276 -8.8276 -8.7954 -8.7954 -8.7878 -8.7878 -8.3729 -8.3729 -8.3616 -8.3616 -8.3369 -8.3369 -8.3156 -8.3156 -8.2778 -8.2778 -8.2608 -8.2608 -8.2374 -8.2374 -8.2270 -8.2270 -6.9144 -6.9144 -6.9080 -6.9080 -6.8958 -6.8958 -6.8905 -6.8905 -6.8810 -6.8810 -6.8742 -6.8742 -6.8699 -6.8699 -6.8601 -6.8601 -6.7883 -6.7883 -6.7771 -6.7771 -6.7657 -6.7657 -6.7568 -6.7568 -5.2746 -5.2746 -5.2721 -5.2721 -5.2681 -5.2681 -5.2663 -5.2663 -3.8428 -3.8428 -3.8365 -3.8365 -3.8342 -3.8342 -3.8312 -3.8312 -3.8264 -3.8264 -3.8244 -3.8244 -3.8151 -3.8151 -3.8109 -3.8109 -2.8374 -2.8374 -2.7864 -2.7864 -2.7769 -2.7769 -2.7304 -2.7304 0.0577 0.0577 0.0930 0.0930 0.1471 0.1471 0.1955 0.1955 0.2172 0.2172 0.2821 0.2821 0.3580 0.3580 0.4095 0.4095 0.4813 0.4813 0.6048 0.6048 0.6915 0.6915 0.8014 0.8014 0.9625 0.9625 1.0324 1.0324 1.1109 1.1109 1.2168 1.2168 1.3000 1.3000 1.3180 1.3180 1.3735 1.3735 1.4248 1.4248 1.4770 1.4770 1.5441 1.5441 1.5708 1.5708 1.6765 1.6765 1.6947 1.6947 1.7507 1.7507 1.8357 1.8357 1.9316 1.9316 1.9451 1.9451 2.0346 2.0346 2.0705 2.0705 2.0933 2.0933 2.1355 2.1355 2.1888 2.1888 2.2065 2.2065 2.3164 2.3164 2.3637 2.3637 2.4343 2.4343 2.5149 2.5149 2.5879 2.5879 2.6207 2.6207 2.6916 2.6916 2.8060 2.8060 2.8760 2.8760 4.8022 4.8022 4.8655 4.8655 4.9102 4.9102 5.0211 5.0211 7.1491 7.1491 7.3092 7.3092 7.4463 7.4463 7.5044 7.5044 7.6669 7.6669 7.8138 7.8138 7.8604 7.8604 7.9472 7.9472 8.0208 8.0208 8.1188 8.1188 8.1458 8.1458 8.2244 8.2244 8.2821 8.2821 8.3885 8.3885 8.4108 8.4108 8.4451 8.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.8528-0.2307 ( 91253 PWs) bands (ev): -16.5165 -16.5165 -16.5162 -16.5162 -16.5156 -16.5156 -16.5153 -16.5153 -9.5620 -9.5620 -9.5539 -9.5539 -9.5429 -9.5429 -9.5352 -9.5352 -9.5074 -9.5074 -9.4992 -9.4992 -9.4934 -9.4934 -9.4852 -9.4852 -9.0593 -9.0593 -8.9905 -8.9905 -8.9731 -8.9731 -8.8872 -8.8872 -8.8522 -8.8522 -8.8367 -8.8367 -8.8025 -8.8025 -8.7878 -8.7878 -8.3939 -8.3939 -8.3722 -8.3722 -8.3447 -8.3447 -8.3171 -8.3171 -8.2868 -8.2868 -8.2536 -8.2536 -8.2443 -8.2443 -8.2267 -8.2267 -6.9088 -6.9088 -6.9018 -6.9018 -6.8981 -6.8981 -6.8947 -6.8947 -6.8911 -6.8911 -6.8780 -6.8780 -6.8716 -6.8716 -6.8667 -6.8667 -6.7910 -6.7910 -6.7818 -6.7818 -6.7708 -6.7708 -6.7621 -6.7621 -5.2782 -5.2782 -5.2717 -5.2717 -5.2686 -5.2686 -5.2635 -5.2635 -3.8577 -3.8577 -3.8461 -3.8461 -3.8430 -3.8430 -3.8368 -3.8368 -3.8219 -3.8219 -3.8186 -3.8186 -3.8100 -3.8100 -3.8063 -3.8063 -2.9118 -2.9118 -2.8791 -2.8791 -2.8584 -2.8584 -2.8368 -2.8368 -0.0110 -0.0110 0.0611 0.0611 0.1553 0.1553 0.2480 0.2480 0.2886 0.2886 0.3791 0.3791 0.4315 0.4315 0.5217 0.5217 0.6307 0.6307 0.6859 0.6859 0.7632 0.7632 0.8647 0.8647 0.9413 0.9413 0.9675 0.9675 1.0717 1.0717 1.2377 1.2377 1.3229 1.3229 1.3907 1.3907 1.4186 1.4186 1.4451 1.4451 1.5343 1.5343 1.6214 1.6214 1.6682 1.6682 1.6982 1.6982 1.7624 1.7624 1.8396 1.8396 1.9357 1.9357 1.9755 1.9755 2.0021 2.0021 2.0424 2.0424 2.1101 2.1101 2.1808 2.1808 2.2251 2.2251 2.3082 2.3082 2.3643 2.3643 2.3924 2.3924 2.4525 2.4525 2.5140 2.5140 2.5375 2.5375 2.5713 2.5713 2.6247 2.6247 2.6768 2.6768 2.9551 2.9551 2.9940 2.9940 4.4078 4.4078 4.5393 4.5393 4.5850 4.5850 4.7533 4.7533 6.9574 6.9574 7.0343 7.0343 7.1011 7.1011 7.2476 7.2476 7.4116 7.4116 7.4958 7.4958 7.6772 7.6772 7.7150 7.7150 7.7824 7.7824 7.8399 7.8399 7.9077 7.9077 7.9986 7.9986 8.0515 8.0515 8.1206 8.1206 8.2678 8.2678 8.3173 8.3173 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 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0.0000 k = 0.0000 0.8528 0.5312 ( 91235 PWs) bands (ev): -16.5163 -16.5163 -16.5160 -16.5160 -16.5158 -16.5158 -16.5155 -16.5155 -9.5624 -9.5624 -9.5585 -9.5585 -9.5486 -9.5486 -9.5427 -9.5427 -9.5034 -9.5034 -9.4995 -9.4995 -9.4911 -9.4911 -9.4889 -9.4889 -9.0218 -9.0218 -8.9603 -8.9603 -8.9440 -8.9440 -8.8654 -8.8654 -8.8553 -8.8553 -8.8264 -8.8264 -8.8254 -8.8254 -8.8070 -8.8070 -8.3834 -8.3834 -8.3697 -8.3697 -8.3519 -8.3519 -8.3448 -8.3448 -8.3019 -8.3019 -8.2749 -8.2749 -8.2589 -8.2589 -8.2469 -8.2469 -6.9151 -6.9151 -6.9082 -6.9082 -6.8988 -6.8988 -6.8934 -6.8934 -6.8904 -6.8904 -6.8842 -6.8842 -6.8751 -6.8751 -6.8709 -6.8709 -6.8005 -6.8005 -6.7857 -6.7857 -6.7815 -6.7815 -6.7710 -6.7710 -5.2707 -5.2707 -5.2685 -5.2685 -5.2618 -5.2618 -5.2610 -5.2610 -3.8394 -3.8394 -3.8342 -3.8342 -3.8306 -3.8306 -3.8283 -3.8283 -3.8205 -3.8205 -3.8126 -3.8126 -3.8098 -3.8098 -3.8033 -3.8033 -2.8435 -2.8435 -2.7947 -2.7947 -2.7871 -2.7871 -2.7436 -2.7436 0.0759 0.0759 0.0957 0.0957 0.1229 0.1229 0.2279 0.2279 0.2689 0.2689 0.3944 0.3944 0.4667 0.4667 0.5113 0.5113 0.6081 0.6081 0.7042 0.7042 0.7748 0.7748 0.8349 0.8349 0.9053 0.9053 1.0077 1.0077 1.1170 1.1170 1.1761 1.1761 1.2791 1.2791 1.3496 1.3496 1.4163 1.4163 1.4682 1.4682 1.5478 1.5478 1.5717 1.5717 1.6147 1.6147 1.6363 1.6363 1.7364 1.7364 1.8144 1.8144 1.8323 1.8323 1.9377 1.9377 1.9491 1.9491 2.0021 2.0021 2.0381 2.0381 2.0817 2.0817 2.1912 2.1912 2.2417 2.2417 2.2720 2.2720 2.3053 2.3053 2.3626 2.3626 2.3836 2.3836 2.4145 2.4145 2.4888 2.4888 2.5193 2.5193 2.5944 2.5944 2.6724 2.6724 2.7833 2.7833 4.7154 4.7154 4.8322 4.8322 4.8905 4.8905 5.0290 5.0290 7.1596 7.1596 7.2975 7.2975 7.3457 7.3457 7.5002 7.5002 7.6132 7.6132 7.7490 7.7490 7.8805 7.8805 7.9470 7.9470 7.9852 7.9852 8.0435 8.0435 8.0683 8.0683 8.1566 8.1566 8.2413 8.2413 8.3121 8.3121 8.3489 8.3489 8.4567 8.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.8528-0.9927 ( 91254 PWs) bands (ev): -16.5161 -16.5161 -16.5161 -16.5161 -16.5157 -16.5157 -16.5157 -16.5157 -9.5700 -9.5700 -9.5570 -9.5570 -9.5505 -9.5505 -9.5367 -9.5367 -9.5085 -9.5085 -9.4953 -9.4953 -9.4922 -9.4922 -9.4853 -9.4853 -8.9742 -8.9742 -8.9463 -8.9463 -8.9308 -8.9308 -8.9179 -8.9179 -8.8826 -8.8826 -8.8586 -8.8586 -8.8159 -8.8159 -8.7854 -8.7854 -8.4201 -8.4201 -8.3861 -8.3861 -8.3351 -8.3351 -8.3266 -8.3266 -8.3075 -8.3075 -8.2770 -8.2770 -8.2468 -8.2468 -8.2287 -8.2287 -6.9204 -6.9204 -6.9123 -6.9123 -6.9000 -6.9000 -6.8951 -6.8951 -6.8853 -6.8853 -6.8815 -6.8815 -6.8744 -6.8744 -6.8657 -6.8657 -6.8048 -6.8048 -6.7932 -6.7932 -6.7772 -6.7772 -6.7584 -6.7584 -5.2712 -5.2712 -5.2682 -5.2682 -5.2623 -5.2623 -5.2614 -5.2614 -3.8430 -3.8430 -3.8375 -3.8375 -3.8307 -3.8307 -3.8236 -3.8236 -3.8184 -3.8184 -3.8140 -3.8140 -3.8057 -3.8057 -3.8024 -3.8024 -2.8551 -2.8551 -2.8158 -2.8158 -2.7762 -2.7762 -2.7261 -2.7261 0.0277 0.0277 0.1069 0.1069 0.2537 0.2537 0.3100 0.3100 0.3488 0.3488 0.4063 0.4063 0.4370 0.4370 0.4788 0.4788 0.5364 0.5364 0.5998 0.5998 0.6882 0.6882 0.7666 0.7666 0.9279 0.9279 1.0056 1.0056 1.0502 1.0502 1.1876 1.1876 1.2812 1.2812 1.3502 1.3502 1.4063 1.4063 1.4533 1.4533 1.4890 1.4890 1.5569 1.5569 1.6601 1.6601 1.7081 1.7081 1.7439 1.7439 1.7890 1.7890 1.8464 1.8464 1.8820 1.8820 1.9878 1.9878 2.0001 2.0001 2.1050 2.1050 2.1269 2.1269 2.1613 2.1613 2.2108 2.2108 2.2623 2.2623 2.2952 2.2952 2.3512 2.3512 2.4197 2.4197 2.4628 2.4628 2.4814 2.4814 2.6128 2.6128 2.6409 2.6409 2.6740 2.6740 2.7408 2.7408 4.5997 4.5997 4.7769 4.7769 4.9802 4.9802 5.0809 5.0809 7.1849 7.1849 7.2207 7.2207 7.3351 7.3351 7.5177 7.5177 7.6687 7.6687 7.7074 7.7074 7.7915 7.7915 7.8593 7.8593 7.9866 7.9866 8.0243 8.0243 8.0987 8.0987 8.2273 8.2273 8.2862 8.2862 8.3556 8.3556 8.4020 8.4020 8.4510 8.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 91208 PWs) bands (ev): -16.5167 -16.5167 -16.5164 -16.5164 -16.5156 -16.5156 -16.5154 -16.5154 -9.5522 -9.5522 -9.5477 -9.5477 -9.5353 -9.5353 -9.5325 -9.5325 -9.5008 -9.5008 -9.4987 -9.4987 -9.4945 -9.4945 -9.4935 -9.4935 -9.1352 -9.1352 -9.0968 -9.0968 -8.9669 -8.9669 -8.9069 -8.9069 -8.8207 -8.8207 -8.8116 -8.8116 -8.7959 -8.7959 -8.7835 -8.7835 -8.3564 -8.3564 -8.3452 -8.3452 -8.3210 -8.3210 -8.3160 -8.3160 -8.2721 -8.2721 -8.2639 -8.2639 -8.2275 -8.2275 -8.2183 -8.2183 -6.9067 -6.9067 -6.9040 -6.9040 -6.8885 -6.8885 -6.8860 -6.8860 -6.8752 -6.8752 -6.8733 -6.8733 -6.8668 -6.8668 -6.8651 -6.8651 -6.7801 -6.7801 -6.7745 -6.7745 -6.7590 -6.7590 -6.7543 -6.7543 -5.2806 -5.2806 -5.2791 -5.2791 -5.2702 -5.2702 -5.2695 -5.2695 -3.8540 -3.8540 -3.8492 -3.8492 -3.8443 -3.8443 -3.8426 -3.8426 -3.8338 -3.8338 -3.8307 -3.8307 -3.8187 -3.8187 -3.8172 -3.8172 -2.9279 -2.9279 -2.9107 -2.9107 -2.8139 -2.8139 -2.7862 -2.7862 -0.0044 -0.0044 0.0257 0.0257 0.0911 0.0911 0.1329 0.1329 0.1856 0.1856 0.2014 0.2014 0.4056 0.4056 0.4390 0.4390 0.5996 0.5996 0.6213 0.6213 0.8058 0.8058 0.8343 0.8343 0.9214 0.9214 0.9961 0.9961 1.2384 1.2384 1.2504 1.2504 1.3162 1.3162 1.3347 1.3347 1.4594 1.4594 1.4896 1.4896 1.5710 1.5710 1.6107 1.6107 1.6361 1.6361 1.6633 1.6633 1.7972 1.7972 1.8299 1.8299 1.9004 1.9004 1.9185 1.9185 1.9733 1.9733 2.0311 2.0311 2.0931 2.0931 2.1459 2.1459 2.2598 2.2598 2.2864 2.2864 2.3321 2.3321 2.3653 2.3653 2.4425 2.4425 2.4890 2.4890 2.5241 2.5241 2.5644 2.5644 2.7908 2.7908 2.8516 2.8516 2.9820 2.9820 3.0278 3.0278 4.4404 4.4404 4.5220 4.5220 4.7130 4.7130 4.7420 4.7420 6.8767 6.8767 7.0344 7.0344 7.1889 7.1889 7.3109 7.3109 7.4105 7.4105 7.4653 7.4653 7.7120 7.7120 7.7466 7.7466 7.8366 7.8366 7.8740 7.8740 7.9854 7.9854 8.0662 8.0662 8.1541 8.1541 8.2031 8.2031 8.2507 8.2507 8.3201 8.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0000 0.7619 ( 91271 PWs) bands (ev): -16.5163 -16.5163 -16.5162 -16.5162 -16.5158 -16.5158 -16.5157 -16.5157 -9.5592 -9.5592 -9.5542 -9.5542 -9.5427 -9.5427 -9.5381 -9.5381 -9.4987 -9.4987 -9.4980 -9.4980 -9.4938 -9.4938 -9.4918 -9.4918 -9.0618 -9.0618 -9.0373 -9.0373 -8.9618 -8.9618 -8.9349 -8.9349 -8.8460 -8.8460 -8.8281 -8.8281 -8.7958 -8.7958 -8.7889 -8.7889 -8.3699 -8.3699 -8.3637 -8.3637 -8.3381 -8.3381 -8.3189 -8.3189 -8.2726 -8.2726 -8.2581 -8.2581 -8.2407 -8.2407 -8.2277 -8.2277 -6.9134 -6.9134 -6.9094 -6.9094 -6.8949 -6.8949 -6.8917 -6.8917 -6.8805 -6.8805 -6.8734 -6.8734 -6.8700 -6.8700 -6.8605 -6.8605 -6.7887 -6.7887 -6.7747 -6.7747 -6.7684 -6.7684 -6.7562 -6.7562 -5.2739 -5.2739 -5.2726 -5.2726 -5.2678 -5.2678 -5.2669 -5.2669 -3.8411 -3.8411 -3.8370 -3.8370 -3.8348 -3.8348 -3.8328 -3.8328 -3.8261 -3.8261 -3.8244 -3.8244 -3.8140 -3.8140 -3.8115 -3.8115 -2.8299 -2.8299 -2.8095 -2.8095 -2.7550 -2.7550 -2.7367 -2.7367 0.0702 0.0702 0.0888 0.0888 0.1483 0.1483 0.1690 0.1690 0.2402 0.2402 0.2709 0.2709 0.3629 0.3629 0.4181 0.4181 0.4948 0.4948 0.5559 0.5559 0.7267 0.7267 0.7994 0.7994 0.9366 0.9366 1.0043 1.0043 1.1762 1.1762 1.2370 1.2370 1.2867 1.2867 1.3188 1.3188 1.3615 1.3615 1.3915 1.3915 1.5076 1.5076 1.5386 1.5386 1.5940 1.5940 1.6459 1.6459 1.6952 1.6952 1.7335 1.7335 1.8786 1.8786 1.9110 1.9110 1.9625 1.9625 2.0256 2.0256 2.0525 2.0525 2.0886 2.0886 2.1285 2.1285 2.1900 2.1900 2.2417 2.2417 2.2936 2.2936 2.3706 2.3706 2.4388 2.4388 2.5171 2.5171 2.5581 2.5581 2.6390 2.6390 2.6817 2.6817 2.8199 2.8199 2.8736 2.8736 4.8069 4.8069 4.8393 4.8393 4.9485 4.9485 5.0114 5.0114 7.1677 7.1677 7.2884 7.2884 7.4490 7.4490 7.5039 7.5039 7.6709 7.6709 7.7483 7.7483 7.8805 7.8805 7.9290 7.9290 7.9820 7.9820 8.0403 8.0403 8.1742 8.1742 8.2184 8.2184 8.3285 8.3285 8.3589 8.3589 8.3909 8.3909 8.4610 8.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.8528-0.2307 ( 91260 PWs) bands (ev): -16.5164 -16.5164 -16.5163 -16.5163 -16.5155 -16.5155 -16.5154 -16.5154 -9.5604 -9.5604 -9.5564 -9.5564 -9.5414 -9.5414 -9.5360 -9.5360 -9.5063 -9.5063 -9.5018 -9.5018 -9.4905 -9.4905 -9.4866 -9.4866 -9.0497 -9.0497 -9.0222 -9.0222 -8.9379 -8.9379 -8.9025 -8.9025 -8.8491 -8.8491 -8.8376 -8.8376 -8.7989 -8.7989 -8.7914 -8.7914 -8.3899 -8.3899 -8.3794 -8.3794 -8.3394 -8.3394 -8.3220 -8.3220 -8.2803 -8.2803 -8.2606 -8.2606 -8.2379 -8.2379 -8.2298 -8.2298 -6.9074 -6.9074 -6.9030 -6.9030 -6.8993 -6.8993 -6.8958 -6.8958 -6.8887 -6.8887 -6.8780 -6.8780 -6.8707 -6.8707 -6.8680 -6.8680 -6.7900 -6.7900 -6.7839 -6.7839 -6.7681 -6.7681 -6.7636 -6.7636 -5.2770 -5.2770 -5.2740 -5.2740 -5.2673 -5.2673 -5.2637 -5.2637 -3.8562 -3.8562 -3.8511 -3.8511 -3.8399 -3.8399 -3.8358 -3.8358 -3.8216 -3.8216 -3.8197 -3.8197 -3.8101 -3.8101 -3.8062 -3.8062 -2.9056 -2.9056 -2.8905 -2.8905 -2.8494 -2.8494 -2.8399 -2.8399 -0.0050 -0.0050 0.0286 0.0286 0.1895 0.1895 0.2287 0.2287 0.3220 0.3220 0.3765 0.3765 0.4417 0.4417 0.4868 0.4868 0.6255 0.6255 0.6797 0.6797 0.7754 0.7754 0.8505 0.8505 0.9296 0.9296 0.9665 0.9665 1.1275 1.1275 1.2198 1.2198 1.3325 1.3325 1.3826 1.3826 1.4085 1.4085 1.4438 1.4438 1.5370 1.5370 1.6204 1.6204 1.6657 1.6657 1.6980 1.6980 1.7851 1.7851 1.8563 1.8563 1.9090 1.9090 1.9384 1.9384 2.0184 2.0184 2.0520 2.0520 2.1300 2.1300 2.1657 2.1657 2.2472 2.2472 2.3007 2.3007 2.3615 2.3615 2.4046 2.4046 2.4573 2.4573 2.5010 2.5010 2.5358 2.5358 2.5701 2.5701 2.6268 2.6268 2.6547 2.6547 2.9611 2.9611 2.9817 2.9817 4.4281 4.4281 4.4877 4.4877 4.6568 4.6568 4.7295 4.7295 6.9948 6.9948 7.0624 7.0624 7.1153 7.1153 7.1905 7.1905 7.4095 7.4095 7.4710 7.4710 7.6345 7.6345 7.6970 7.6970 7.7780 7.7780 7.8384 7.8384 7.9344 7.9344 7.9740 7.9740 8.0589 8.0589 8.1501 8.1501 8.2463 8.2463 8.3231 8.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.8528 0.5312 ( 91200 PWs) bands (ev): -16.5162 -16.5162 -16.5161 -16.5161 -16.5157 -16.5157 -16.5156 -16.5156 -9.5634 -9.5634 -9.5563 -9.5563 -9.5502 -9.5502 -9.5424 -9.5424 -9.5037 -9.5037 -9.4987 -9.4987 -9.4918 -9.4918 -9.4885 -9.4885 -9.0131 -9.0131 -8.9884 -8.9884 -8.9138 -8.9138 -8.8811 -8.8811 -8.8477 -8.8477 -8.8292 -8.8292 -8.8249 -8.8249 -8.8075 -8.8075 -8.3812 -8.3812 -8.3717 -8.3717 -8.3518 -8.3518 -8.3480 -8.3480 -8.2964 -8.2964 -8.2729 -8.2729 -8.2649 -8.2649 -8.2454 -8.2454 -6.9137 -6.9137 -6.9096 -6.9096 -6.8993 -6.8993 -6.8944 -6.8944 -6.8882 -6.8882 -6.8850 -6.8850 -6.8742 -6.8742 -6.8718 -6.8718 -6.7998 -6.7998 -6.7857 -6.7857 -6.7820 -6.7820 -6.7710 -6.7710 -5.2706 -5.2706 -5.2682 -5.2682 -5.2627 -5.2627 -5.2605 -5.2605 -3.8381 -3.8381 -3.8352 -3.8352 -3.8306 -3.8306 -3.8293 -3.8293 -3.8197 -3.8197 -3.8127 -3.8127 -3.8087 -3.8087 -3.8045 -3.8045 -2.8363 -2.8363 -2.8166 -2.8166 -2.7663 -2.7663 -2.7495 -2.7495 0.0737 0.0737 0.0863 0.0863 0.1366 0.1366 0.1896 0.1896 0.3192 0.3192 0.3856 0.3856 0.4769 0.4769 0.5138 0.5138 0.6254 0.6254 0.6767 0.6767 0.7530 0.7530 0.8392 0.8392 0.9254 0.9254 0.9777 0.9777 1.1196 1.1196 1.1945 1.1945 1.2735 1.2735 1.3526 1.3526 1.4252 1.4252 1.4626 1.4626 1.5526 1.5526 1.5666 1.5666 1.5963 1.5963 1.6509 1.6509 1.7463 1.7463 1.7917 1.7917 1.8539 1.8539 1.9184 1.9184 1.9472 1.9472 1.9830 1.9830 2.0585 2.0585 2.0848 2.0848 2.1912 2.1912 2.2447 2.2447 2.2812 2.2812 2.3191 2.3191 2.3559 2.3559 2.3807 2.3807 2.4387 2.4387 2.4774 2.4774 2.5212 2.5212 2.5684 2.5684 2.6993 2.6993 2.7597 2.7597 4.7323 4.7323 4.7806 4.7806 4.9499 4.9499 5.0095 5.0095 7.1798 7.1798 7.2624 7.2624 7.3760 7.3760 7.4793 7.4793 7.6288 7.6288 7.7355 7.7355 7.8897 7.8897 7.9303 7.9303 7.9886 7.9886 8.0380 8.0380 8.0902 8.0902 8.1529 8.1529 8.2072 8.2072 8.2636 8.2636 8.3516 8.3516 8.3997 8.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.8528-0.9927 ( 91211 PWs) bands (ev): -16.5161 -16.5161 -16.5161 -16.5161 -16.5157 -16.5157 -16.5157 -16.5157 -9.5692 -9.5692 -9.5597 -9.5597 -9.5473 -9.5473 -9.5381 -9.5381 -9.5083 -9.5083 -9.4965 -9.4965 -9.4903 -9.4903 -9.4862 -9.4862 -8.9733 -8.9733 -8.9512 -8.9512 -8.9252 -8.9252 -8.9190 -8.9190 -8.8790 -8.8790 -8.8646 -8.8646 -8.8110 -8.8110 -8.7885 -8.7885 -8.4145 -8.4145 -8.3939 -8.3939 -8.3327 -8.3327 -8.3280 -8.3280 -8.3052 -8.3052 -8.2788 -8.2788 -8.2446 -8.2446 -8.2300 -8.2300 -6.9192 -6.9192 -6.9144 -6.9144 -6.8990 -6.8990 -6.8952 -6.8952 -6.8852 -6.8852 -6.8819 -6.8819 -6.8725 -6.8725 -6.8675 -6.8675 -6.8041 -6.8041 -6.7947 -6.7947 -6.7759 -6.7759 -6.7588 -6.7588 -5.2707 -5.2707 -5.2687 -5.2687 -5.2622 -5.2622 -5.2614 -5.2614 -3.8427 -3.8427 -3.8394 -3.8394 -3.8285 -3.8285 -3.8228 -3.8228 -3.8196 -3.8196 -3.8146 -3.8146 -3.8053 -3.8053 -3.8024 -3.8024 -2.8487 -2.8487 -2.8312 -2.8312 -2.7580 -2.7580 -2.7350 -2.7350 0.0403 0.0403 0.0760 0.0760 0.2817 0.2817 0.3170 0.3170 0.3547 0.3547 0.3983 0.3983 0.4448 0.4448 0.4774 0.4774 0.5269 0.5269 0.5794 0.5794 0.6843 0.6843 0.7594 0.7594 0.9505 0.9505 0.9881 0.9881 1.0841 1.0841 1.1743 1.1743 1.2889 1.2889 1.3494 1.3494 1.4103 1.4103 1.4450 1.4450 1.5009 1.5009 1.5381 1.5381 1.6508 1.6508 1.6970 1.6970 1.7485 1.7485 1.7916 1.7916 1.8186 1.8186 1.9144 1.9144 1.9773 1.9773 2.0177 2.0177 2.0877 2.0877 2.1336 2.1336 2.1768 2.1768 2.2150 2.2150 2.2468 2.2468 2.3183 2.3183 2.3583 2.3583 2.4222 2.4222 2.4521 2.4521 2.4720 2.4720 2.5948 2.5948 2.6592 2.6592 2.6817 2.6817 2.7242 2.7242 4.6336 4.6336 4.7372 4.7372 5.0114 5.0114 5.0603 5.0603 7.1916 7.1916 7.2273 7.2273 7.3677 7.3677 7.4735 7.4735 7.6724 7.6724 7.7066 7.7066 7.8058 7.8058 7.8620 7.8620 7.9407 7.9407 8.0122 8.0122 8.1028 8.1028 8.1821 8.1821 8.2622 8.2622 8.2973 8.2973 8.4300 8.4300 8.4896 8.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 3.8179 ev ! total energy = -1159.14625788 Ry Harris-Foulkes estimate = -1159.14625788 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -325.06158598 Ry hartree contribution = 248.18147291 Ry xc contribution = -406.74331835 Ry ewald contribution = -675.52282647 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsTlI4.save init_run : 42.21s CPU 33.77s WALL ( 1 calls) electrons : 2212.04s CPU 1714.79s WALL ( 1 calls) Called by init_run: wfcinit : 35.32s CPU 27.86s WALL ( 1 calls) potinit : 1.09s CPU 1.05s WALL ( 1 calls) Called by electrons: c_bands : 1608.12s CPU 1380.36s WALL ( 16 calls) sum_band : 567.58s CPU 307.11s WALL ( 16 calls) v_of_rho : 1.92s CPU 1.01s WALL ( 16 calls) v_h : 0.12s CPU 0.07s WALL ( 16 calls) v_xc : 1.80s CPU 0.95s WALL ( 16 calls) newd : 33.92s CPU 26.32s WALL ( 16 calls) mix_rho : 1.76s CPU 0.93s WALL ( 16 calls) Called by c_bands: init_us_2 : 18.62s CPU 9.89s WALL ( 330 calls) cegterg : 1427.59s CPU 1247.27s WALL ( 160 calls) Called by sum_band: sum_band:bec : 14.62s CPU 7.99s WALL ( 160 calls) addusdens : 22.68s CPU 15.07s WALL ( 16 calls) Called by *egterg: h_psi : 998.93s CPU 801.84s WALL ( 728 calls) s_psi : 134.95s CPU 134.76s WALL ( 728 calls) g_psi : 3.13s CPU 3.07s WALL ( 558 calls) cdiaghg : 82.70s CPU 84.00s WALL ( 708 calls) cegterg:over : 88.76s CPU 88.59s WALL ( 558 calls) cegterg:upda : 74.00s CPU 79.79s WALL ( 558 calls) cegterg:last : 30.90s CPU 30.92s WALL ( 160 calls) cdiaghg:chol : 5.58s CPU 5.76s WALL ( 708 calls) cdiaghg:inve : 4.20s CPU 4.28s WALL ( 708 calls) cdiaghg:para : 8.38s CPU 8.53s WALL ( 1416 calls) Called by h_psi: h_psi:vloc : 721.09s CPU 524.16s WALL ( 728 calls) h_psi:vnl : 270.70s CPU 270.75s WALL ( 728 calls) add_vuspsi : 131.53s CPU 131.72s WALL ( 728 calls) General routines calbec : 262.28s CPU 213.86s WALL ( 888 calls) fft : 2.46s CPU 1.30s WALL ( 306 calls) fftw : 969.30s CPU 618.86s WALL ( 465440 calls) Parallel routines fft_scatter : 202.84s CPU 166.58s WALL ( 465746 calls) PWSCF : 38m 2.58s CPU 30m34.69s WALL This run was terminated on: 1: 2:39 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=