Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:52:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 34 9 3066 1906 275 Max 47 35 10 3077 1935 284 Sum 3377 2467 675 221295 138089 20043 bravais-lattice index = 14 lattice parameter (alat) = 10.1629 a.u. unit-cell volume = 3073.0833 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.162946 celldm(2)= 1.562291 celldm(3)= 1.873931 celldm(4)= 0.000000 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 1.562291 0.000000 ) a(3) = ( 0.000000 0.000000 1.873931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.640086 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533638 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1778792), wk = 0.0555556 k( 3) = ( 0.0000000 0.2133619 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2133619 0.1778792), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1778792), wk = 0.1111111 k( 7) = ( 0.2500000 0.2133619 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2133619 0.1778792), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1778792), wk = 0.0555556 k( 11) = ( -0.5000000 0.2133619 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2133619 0.1778792), wk = 0.0555556 k( 13) = ( 0.0000000 0.2133619 -0.1778792), wk = 0.0555556 k( 14) = ( -0.2500000 0.2133619 -0.1778792), wk = 0.1111111 k( 15) = ( 0.5000000 0.2133619 -0.1778792), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 221295 G-vectors FFT dimensions: ( 54, 81, 100) Smooth grid: 138089 G-vectors FFT dimensions: ( 45, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 510, 164) NL pseudopotentials 1.59 Mb ( 255, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3075) G-vector shells 0.01 Mb ( 1515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.10 Mb ( 510, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 135.93483, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 8.5 total cpu time spent up to now is 69.9 secs total energy = -1213.79614999 Ry Harris-Foulkes estimate = -1213.93451217 Ry estimated scf accuracy < 0.30798452 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 3.5 total cpu time spent up to now is 89.5 secs total energy = -1213.83805633 Ry Harris-Foulkes estimate = -1213.91017842 Ry estimated scf accuracy < 0.12452559 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-05, avg # of iterations = 3.2 total cpu time spent up to now is 111.1 secs total energy = -1213.87288631 Ry Harris-Foulkes estimate = -1213.87704421 Ry estimated scf accuracy < 0.01165900 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 6.3 total cpu time spent up to now is 138.4 secs total energy = -1213.87508844 Ry Harris-Foulkes estimate = -1213.87591857 Ry estimated scf accuracy < 0.00201488 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 6.6 total cpu time spent up to now is 162.8 secs total energy = -1213.87553828 Ry Harris-Foulkes estimate = -1213.87564897 Ry estimated scf accuracy < 0.00028338 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 2.7 total cpu time spent up to now is 182.4 secs total energy = -1213.87559977 Ry Harris-Foulkes estimate = -1213.87560016 Ry estimated scf accuracy < 0.00000488 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 207.8 secs total energy = -1213.87560135 Ry Harris-Foulkes estimate = -1213.87560390 Ry estimated scf accuracy < 0.00000641 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 3.3 total cpu time spent up to now is 227.2 secs total energy = -1213.87560252 Ry Harris-Foulkes estimate = -1213.87560339 Ry estimated scf accuracy < 0.00000289 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.2 total cpu time spent up to now is 246.4 secs total energy = -1213.87560293 Ry Harris-Foulkes estimate = -1213.87560297 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 4.1 total cpu time spent up to now is 268.5 secs total energy = -1213.87560294 Ry Harris-Foulkes estimate = -1213.87560300 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 3.1 total cpu time spent up to now is 286.8 secs total energy = -1213.87560297 Ry Harris-Foulkes estimate = -1213.87560298 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 2.3 total cpu time spent up to now is 305.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17305 PWs) bands (ev): -28.6323 -28.6323 -28.6296 -28.6296 -28.6286 -28.6286 -28.6266 -28.6266 -28.2209 -28.2209 -28.2203 -28.2203 -28.2102 -28.2102 -28.2100 -28.2100 -13.4181 -13.4181 -13.4174 -13.4174 -13.4161 -13.4161 -13.4157 -13.4157 -13.4058 -13.4058 -13.4053 -13.4053 -13.4038 -13.4038 -13.4035 -13.4035 -12.3941 -12.3941 -12.3934 -12.3934 -12.3854 -12.3854 -12.3846 -12.3846 -12.3838 -12.3838 -12.3788 -12.3788 -12.3782 -12.3782 -12.3771 -12.3771 -12.3709 -12.3709 -12.3683 -12.3683 -12.3661 -12.3661 -12.3650 -12.3650 -11.4355 -11.4355 -11.4239 -11.4239 -11.4209 -11.4209 -11.4153 -11.4153 -11.0747 -11.0747 -11.0627 -11.0627 -11.0374 -11.0374 -11.0061 -11.0061 -10.3268 -10.3268 -10.3049 -10.3049 -10.2943 -10.2943 -10.2862 -10.2862 -10.2799 -10.2799 -10.2680 -10.2680 -10.2497 -10.2497 -10.2469 -10.2469 -9.9635 -9.9635 -9.9456 -9.9456 -9.9043 -9.9043 -9.9032 -9.9032 -9.8979 -9.8979 -9.8868 -9.8868 -9.8610 -9.8610 -9.8498 -9.8498 0.4354 0.4354 1.1112 1.1112 1.1260 1.1260 1.1638 1.1638 5.0285 5.0285 5.0653 5.0653 5.6284 5.6284 6.0740 6.0740 6.2534 6.2534 6.5598 6.5598 6.6291 6.6291 6.7242 6.7242 6.7955 6.7955 6.8536 6.8536 7.1689 7.1689 7.3924 7.3924 7.5805 7.5805 8.0339 8.0339 8.3380 8.3380 8.5510 8.5510 8.6144 8.6144 8.6330 8.6330 8.9632 8.9632 8.9701 8.9701 9.2934 9.2934 9.3420 9.3420 9.3803 9.3803 9.5588 9.5588 9.5898 9.5898 9.9339 9.9340 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 0.9990 0.9990 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1779 ( 17256 PWs) bands (ev): -28.6318 -28.6318 -28.6306 -28.6306 -28.6278 -28.6278 -28.6269 -28.6269 -28.2207 -28.2207 -28.2204 -28.2204 -28.2102 -28.2102 -28.2101 -28.2101 -13.4177 -13.4177 -13.4172 -13.4172 -13.4163 -13.4163 -13.4160 -13.4160 -13.4057 -13.4057 -13.4055 -13.4055 -13.4038 -13.4038 -13.4036 -13.4036 -12.3924 -12.3924 -12.3915 -12.3915 -12.3880 -12.3880 -12.3870 -12.3870 -12.3822 -12.3822 -12.3803 -12.3803 -12.3773 -12.3773 -12.3770 -12.3770 -12.3703 -12.3703 -12.3690 -12.3690 -12.3657 -12.3657 -12.3652 -12.3652 -11.4340 -11.4340 -11.4293 -11.4293 -11.4169 -11.4169 -11.4153 -11.4153 -11.0723 -11.0723 -11.0664 -11.0664 -11.0287 -11.0287 -11.0133 -11.0133 -10.3235 -10.3235 -10.3134 -10.3134 -10.2939 -10.2939 -10.2922 -10.2922 -10.2696 -10.2696 -10.2653 -10.2653 -10.2502 -10.2502 -10.2480 -10.2480 -9.9594 -9.9594 -9.9503 -9.9503 -9.9031 -9.9031 -9.9011 -9.9011 -9.8970 -9.8970 -9.8878 -9.8878 -9.8603 -9.8603 -9.8540 -9.8540 0.5584 0.5584 0.8516 0.8516 1.1885 1.1885 1.2131 1.2131 5.2362 5.2362 5.3360 5.3360 5.6502 5.6502 5.7532 5.7532 6.0226 6.0226 6.1214 6.1214 6.6224 6.6224 6.7155 6.7155 6.8617 6.8617 6.9422 6.9422 7.1136 7.1136 7.2914 7.2914 7.8710 7.8710 8.3374 8.3374 8.5359 8.5359 8.6628 8.6628 8.7894 8.7894 8.8344 8.8344 8.8522 8.8522 8.9797 8.9797 9.1650 9.1650 9.1735 9.1735 9.3488 9.3488 9.4145 9.4145 9.4627 9.4627 10.0186 10.0189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.0000 ( 17223 PWs) bands (ev): -28.6314 -28.6314 -28.6295 -28.6295 -28.6289 -28.6289 -28.6273 -28.6273 -28.2209 -28.2209 -28.2206 -28.2206 -28.2100 -28.2100 -28.2099 -28.2099 -13.4179 -13.4179 -13.4175 -13.4175 -13.4161 -13.4161 -13.4159 -13.4159 -13.4055 -13.4055 -13.4052 -13.4052 -13.4041 -13.4041 -13.4039 -13.4039 -12.3944 -12.3944 -12.3939 -12.3939 -12.3849 -12.3849 -12.3843 -12.3843 -12.3832 -12.3832 -12.3802 -12.3802 -12.3783 -12.3783 -12.3777 -12.3777 -12.3694 -12.3694 -12.3676 -12.3676 -12.3668 -12.3668 -12.3660 -12.3660 -11.4317 -11.4317 -11.4244 -11.4244 -11.4211 -11.4211 -11.4169 -11.4169 -11.0706 -11.0706 -11.0639 -11.0639 -11.0317 -11.0317 -11.0152 -11.0152 -10.3178 -10.3178 -10.3016 -10.3016 -10.3009 -10.3009 -10.2905 -10.2905 -10.2718 -10.2718 -10.2657 -10.2657 -10.2554 -10.2554 -10.2517 -10.2517 -9.9581 -9.9581 -9.9507 -9.9507 -9.9069 -9.9069 -9.9015 -9.9015 -9.8967 -9.8967 -9.8895 -9.8895 -9.8585 -9.8585 -9.8517 -9.8517 0.6031 0.6031 0.9646 0.9646 1.1348 1.1348 1.1411 1.1411 4.9260 4.9260 5.0813 5.0813 5.3549 5.3549 6.1588 6.1588 6.4154 6.4154 6.5126 6.5126 6.6247 6.6247 6.7019 6.7019 6.7475 6.7475 6.8079 6.8079 6.9619 6.9619 7.1123 7.1123 7.9400 7.9400 8.1972 8.1972 8.4981 8.4981 8.6515 8.6515 8.8274 8.8274 8.8613 8.8613 9.0031 9.0031 9.0062 9.0062 9.2112 9.2112 9.2350 9.2350 9.4137 9.4137 9.4472 9.4472 9.7963 9.7963 9.8474 9.8474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.1779 ( 17265 PWs) bands (ev): -28.6310 -28.6310 -28.6302 -28.6302 -28.6283 -28.6283 -28.6276 -28.6276 -28.2208 -28.2208 -28.2206 -28.2206 -28.2100 -28.2100 -28.2100 -28.2100 -13.4174 -13.4174 -13.4171 -13.4171 -13.4165 -13.4165 -13.4162 -13.4162 -13.4054 -13.4054 -13.4053 -13.4053 -13.4040 -13.4040 -13.4039 -13.4039 -12.3925 -12.3925 -12.3920 -12.3920 -12.3877 -12.3877 -12.3873 -12.3873 -12.3813 -12.3813 -12.3799 -12.3799 -12.3784 -12.3784 -12.3778 -12.3778 -12.3689 -12.3689 -12.3680 -12.3680 -12.3665 -12.3665 -12.3662 -12.3662 -11.4311 -11.4311 -11.4283 -11.4283 -11.4180 -11.4180 -11.4166 -11.4166 -11.0678 -11.0678 -11.0639 -11.0639 -11.0292 -11.0292 -11.0205 -11.0205 -10.3179 -10.3179 -10.3124 -10.3124 -10.2943 -10.2943 -10.2914 -10.2914 -10.2672 -10.2672 -10.2631 -10.2631 -10.2553 -10.2553 -10.2526 -10.2526 -9.9563 -9.9563 -9.9525 -9.9525 -9.9053 -9.9053 -9.8999 -9.8999 -9.8976 -9.8976 -9.8949 -9.8949 -9.8561 -9.8561 -9.8525 -9.8525 0.7086 0.7086 0.9466 0.9466 1.0295 1.0295 1.1350 1.1350 5.1200 5.1200 5.1765 5.1765 5.3169 5.3169 5.6972 5.6972 6.3469 6.3469 6.4520 6.4520 6.6652 6.6652 6.7381 6.7381 6.8323 6.8323 6.9188 6.9188 7.0218 7.0218 7.0768 7.0768 8.0708 8.0708 8.4354 8.4354 8.5431 8.5431 8.6198 8.6198 8.7482 8.7482 8.8472 8.8472 8.9654 8.9654 8.9860 8.9860 9.2016 9.2016 9.2271 9.2271 9.3104 9.3104 9.5586 9.5586 9.6572 9.6572 9.9696 9.9697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 17236 PWs) bands (ev): -28.6316 -28.6316 -28.6298 -28.6298 -28.6282 -28.6282 -28.6268 -28.6268 -28.2192 -28.2192 -28.2189 -28.2189 -28.2117 -28.2117 -28.2116 -28.2116 -13.4180 -13.4180 -13.4166 -13.4166 -13.4156 -13.4156 -13.4150 -13.4150 -13.4055 -13.4055 -13.4049 -13.4049 -13.4038 -13.4038 -13.4036 -13.4036 -12.3939 -12.3939 -12.3885 -12.3885 -12.3848 -12.3848 -12.3837 -12.3837 -12.3819 -12.3819 -12.3789 -12.3789 -12.3782 -12.3782 -12.3765 -12.3765 -12.3692 -12.3692 -12.3687 -12.3687 -12.3661 -12.3661 -12.3654 -12.3654 -11.4355 -11.4355 -11.4271 -11.4271 -11.4203 -11.4203 -11.4162 -11.4162 -11.0708 -11.0708 -11.0679 -11.0679 -11.0489 -11.0489 -11.0216 -11.0216 -10.3246 -10.3246 -10.3061 -10.3061 -10.2920 -10.2920 -10.2898 -10.2898 -10.2791 -10.2791 -10.2767 -10.2767 -10.2488 -10.2488 -10.2476 -10.2476 -9.9602 -9.9602 -9.9482 -9.9482 -9.9163 -9.9163 -9.9110 -9.9110 -9.8894 -9.8894 -9.8757 -9.8757 -9.8634 -9.8634 -9.8618 -9.8618 0.6668 0.6668 1.1642 1.1642 1.1782 1.1782 1.1992 1.1992 5.2897 5.2897 5.3142 5.3142 5.7147 5.7147 5.7384 5.7384 6.0158 6.0158 6.0953 6.0953 6.3757 6.3757 6.5166 6.5166 6.6181 6.6181 6.6842 6.6842 6.8282 6.8282 7.2075 7.2075 7.9910 7.9910 8.4033 8.4033 8.4408 8.4408 8.4802 8.4802 8.5710 8.5710 8.7911 8.7911 8.9820 8.9820 9.1087 9.1087 9.1672 9.1672 9.4191 9.4191 9.4938 9.4938 9.7069 9.7069 9.7713 9.7713 9.9030 9.9031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1779 ( 17259 PWs) bands (ev): -28.6312 -28.6312 -28.6304 -28.6304 -28.6277 -28.6277 -28.6271 -28.6271 -28.2191 -28.2191 -28.2190 -28.2190 -28.2117 -28.2117 -28.2116 -28.2116 -13.4175 -13.4175 -13.4165 -13.4165 -13.4159 -13.4159 -13.4153 -13.4153 -13.4054 -13.4054 -13.4050 -13.4050 -13.4038 -13.4038 -13.4036 -13.4036 -12.3917 -12.3917 -12.3882 -12.3882 -12.3864 -12.3864 -12.3848 -12.3848 -12.3812 -12.3812 -12.3799 -12.3799 -12.3782 -12.3782 -12.3761 -12.3761 -12.3691 -12.3691 -12.3688 -12.3688 -12.3661 -12.3661 -12.3654 -12.3654 -11.4341 -11.4341 -11.4302 -11.4302 -11.4188 -11.4188 -11.4160 -11.4160 -11.0714 -11.0714 -11.0690 -11.0690 -11.0411 -11.0411 -11.0276 -11.0276 -10.3256 -10.3256 -10.3086 -10.3086 -10.2933 -10.2933 -10.2907 -10.2907 -10.2755 -10.2755 -10.2723 -10.2723 -10.2496 -10.2496 -10.2485 -10.2485 -9.9575 -9.9575 -9.9507 -9.9507 -9.9169 -9.9169 -9.9128 -9.9128 -9.8862 -9.8862 -9.8764 -9.8764 -9.8656 -9.8656 -9.8607 -9.8607 0.7634 0.7634 0.9838 0.9838 1.2169 1.2169 1.2348 1.2348 5.2559 5.2559 5.4912 5.4912 5.5500 5.5500 5.8232 5.8232 5.9654 5.9654 6.1209 6.1209 6.2447 6.2447 6.4888 6.4888 6.6520 6.6520 6.7084 6.7084 6.9503 6.9503 7.1240 7.1240 8.1724 8.1724 8.2971 8.2971 8.3752 8.3752 8.4609 8.4609 8.5303 8.5303 8.5787 8.5787 8.8865 8.8865 8.9277 8.9277 9.5426 9.5426 9.6343 9.6343 9.7577 9.7577 9.7702 9.7702 9.7927 9.7927 10.0552 10.0554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.0000 ( 17243 PWs) bands (ev): -28.6308 -28.6308 -28.6291 -28.6291 -28.6290 -28.6290 -28.6275 -28.6275 -28.2192 -28.2192 -28.2191 -28.2191 -28.2116 -28.2116 -28.2115 -28.2115 -13.4180 -13.4180 -13.4165 -13.4165 -13.4159 -13.4159 -13.4150 -13.4150 -13.4053 -13.4053 -13.4047 -13.4047 -13.4039 -13.4039 -13.4039 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9.2773 9.3472 9.3472 9.5769 9.5769 9.8147 9.8147 9.9914 9.9915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.1779 ( 17272 PWs) bands (ev): -28.6305 -28.6305 -28.6298 -28.6298 -28.6283 -28.6283 -28.6278 -28.6278 -28.2192 -28.2192 -28.2191 -28.2191 -28.2116 -28.2116 -28.2116 -28.2116 -13.4173 -13.4173 -13.4164 -13.4164 -13.4161 -13.4161 -13.4155 -13.4155 -13.4051 -13.4051 -13.4049 -13.4049 -13.4040 -13.4040 -13.4038 -13.4038 -12.3918 -12.3918 -12.3882 -12.3882 -12.3861 -12.3861 -12.3853 -12.3853 -12.3809 -12.3809 -12.3800 -12.3800 -12.3783 -12.3783 -12.3770 -12.3770 -12.3683 -12.3683 -12.3679 -12.3679 -12.3666 -12.3666 -12.3661 -12.3661 -11.4311 -11.4311 -11.4281 -11.4281 -11.4204 -11.4204 -11.4182 -11.4182 -11.0685 -11.0685 -11.0665 -11.0665 -11.0414 -11.0414 -11.0338 -11.0338 -10.3190 -10.3190 -10.3088 -10.3088 -10.2931 -10.2931 -10.2897 -10.2897 -10.2734 -10.2734 -10.2675 -10.2675 -10.2560 -10.2560 -10.2537 -10.2537 -9.9582 -9.9582 -9.9545 -9.9545 -9.9206 -9.9206 -9.9150 -9.9150 -9.8840 -9.8840 -9.8784 -9.8784 -9.8610 -9.8610 -9.8578 -9.8578 0.8785 0.8785 1.0530 1.0530 1.1112 1.1112 1.1845 1.1845 5.2100 5.2100 5.2908 5.2908 5.3386 5.3386 5.4777 5.4777 6.1406 6.1406 6.3038 6.3038 6.4395 6.4395 6.5278 6.5278 6.7144 6.7144 6.7479 6.7479 6.9686 6.9686 7.0374 7.0374 8.2317 8.2317 8.2963 8.2963 8.4875 8.4875 8.4980 8.4980 8.6749 8.6749 8.6983 8.6983 8.8796 8.8796 8.9540 8.9540 9.3255 9.3255 9.4712 9.4712 9.5896 9.5896 9.6605 9.6605 9.8441 9.8441 9.9573 9.9573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 17294 PWs) bands (ev): -28.6304 -28.6304 -28.6304 -28.6304 -28.6275 -28.6275 -28.6275 -28.6275 -28.2154 -28.2154 -28.2154 -28.2154 -28.2153 -28.2153 -28.2153 -28.2153 -13.4170 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7.9460 7.9460 7.9460 8.4043 8.4043 8.4043 8.4043 8.6895 8.6895 8.6895 8.6895 9.0256 9.0256 9.0256 9.0256 9.2510 9.2510 9.2510 9.2510 9.4431 9.4431 9.4431 9.4431 10.2306 10.2306 10.2306 10.2306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1779 ( 17262 PWs) bands (ev): -28.6304 -28.6304 -28.6304 -28.6304 -28.6274 -28.6274 -28.6274 -28.6274 -28.2155 -28.2155 -28.2155 -28.2155 -28.2153 -28.2153 -28.2153 -28.2153 -13.4168 -13.4168 -13.4164 -13.4164 -13.4152 -13.4152 -13.4148 -13.4148 -13.4046 -13.4046 -13.4046 -13.4046 -13.4038 -13.4038 -13.4038 -13.4038 -12.3887 -12.3887 -12.3872 -12.3872 -12.3852 -12.3852 -12.3835 -12.3835 -12.3798 -12.3798 -12.3798 -12.3798 -12.3764 -12.3764 -12.3761 -12.3761 -12.3681 -12.3681 -12.3679 -12.3679 -12.3665 -12.3665 -12.3664 -12.3664 -11.4331 -11.4331 -11.4331 -11.4331 -11.4183 -11.4183 -11.4182 -11.4182 -11.0677 -11.0677 -11.0660 -11.0660 -11.0530 -11.0530 -11.0512 -11.0512 -10.3187 -10.3187 -10.3156 -10.3156 -10.2895 -10.2895 -10.2892 -10.2892 -10.2820 -10.2820 -10.2802 -10.2802 -10.2485 -10.2485 -10.2470 -10.2470 -9.9505 -9.9505 -9.9503 -9.9503 -9.9307 -9.9307 -9.9286 -9.9286 -9.8745 -9.8745 -9.8730 -9.8730 -9.8673 -9.8673 -9.8670 -9.8670 1.0934 1.0934 1.0938 1.0938 1.2191 1.2191 1.2198 1.2198 4.9313 4.9313 4.9358 4.9358 5.8093 5.8093 5.8483 5.8483 6.2175 6.2175 6.2989 6.2989 6.4248 6.4248 6.4471 6.4471 6.7175 6.7175 6.7896 6.7896 6.8631 6.8631 6.8790 6.8790 7.9149 7.9149 7.9194 7.9194 8.1600 8.1600 8.1628 8.1628 8.5089 8.5089 8.5225 8.5225 8.8415 8.8415 8.8599 8.8599 9.6386 9.6386 9.6402 9.6402 9.8656 9.8656 9.8763 9.8764 10.1579 10.1579 10.1636 10.1636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.0000 ( 17236 PWs) bands (ev): -28.6297 -28.6297 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5.3365 5.3365 6.1608 6.1608 6.1608 6.1608 6.4234 6.4234 6.4234 6.4234 6.6851 6.6851 6.6851 6.6851 6.9399 6.9399 6.9399 6.9399 8.3516 8.3516 8.3516 8.3516 8.5762 8.5762 8.5762 8.5762 8.6224 8.6224 8.6224 8.6224 8.7866 8.7866 8.7866 8.7866 9.2961 9.2961 9.2961 9.2961 9.3587 9.3587 9.3587 9.3587 10.2307 10.2307 10.2514 10.2516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.1779 ( 17260 PWs) bands (ev): -28.6297 -28.6297 -28.6297 -28.6297 -28.6282 -28.6282 -28.6282 -28.6282 -28.2154 -28.2154 -28.2154 -28.2154 -28.2153 -28.2153 -28.2153 -28.2153 -13.4167 -13.4167 -13.4162 -13.4162 -13.4155 -13.4155 -13.4150 -13.4150 -13.4045 -13.4045 -13.4044 -13.4044 -13.4040 -13.4040 -13.4040 -13.4040 -12.3883 -12.3883 -12.3871 -12.3871 -12.3854 -12.3854 -12.3841 -12.3841 -12.3797 -12.3797 -12.3795 -12.3795 -12.3768 -12.3768 -12.3768 -12.3768 -12.3678 -12.3678 -12.3675 -12.3675 -12.3668 -12.3668 -12.3665 -12.3665 -11.4293 -11.4293 -11.4291 -11.4291 -11.4216 -11.4216 -11.4215 -11.4215 -11.0640 -11.0640 -11.0631 -11.0631 -11.0566 -11.0566 -11.0557 -11.0557 -10.3103 -10.3103 -10.3076 -10.3076 -10.2948 -10.2948 -10.2926 -10.2926 -10.2780 -10.2780 -10.2733 -10.2733 -10.2557 -10.2557 -10.2553 -10.2553 -9.9500 -9.9500 -9.9484 -9.9484 -9.9386 -9.9386 -9.9364 -9.9364 -9.8703 -9.8703 -9.8690 -9.8690 -9.8659 -9.8659 -9.8650 -9.8650 1.1354 1.1354 1.1356 1.1356 1.1992 1.1992 1.1996 1.1996 4.9900 4.9900 4.9933 4.9933 5.3422 5.3422 5.3542 5.3542 6.3229 6.3229 6.3761 6.3761 6.5965 6.5965 6.6152 6.6152 6.7322 6.7322 6.7654 6.7654 6.9071 6.9071 6.9307 6.9307 8.0938 8.0938 8.1125 8.1125 8.1861 8.1861 8.2008 8.2008 8.6638 8.6638 8.6715 8.6715 8.7884 8.7884 8.7987 8.7987 9.3702 9.3702 9.3717 9.3717 9.6636 9.6636 9.6647 9.6647 10.1284 10.1284 10.1345 10.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.1779 ( 17265 PWs) bands (ev): -28.6310 -28.6310 -28.6302 -28.6302 -28.6283 -28.6283 -28.6276 -28.6276 -28.2208 -28.2208 -28.2206 -28.2206 -28.2100 -28.2100 -28.2100 -28.2100 -13.4174 -13.4174 -13.4171 -13.4171 -13.4165 -13.4165 -13.4162 -13.4162 -13.4054 -13.4054 -13.4053 -13.4053 -13.4040 -13.4040 -13.4039 -13.4039 -12.3925 -12.3925 -12.3920 -12.3920 -12.3877 -12.3877 -12.3872 -12.3872 -12.3813 -12.3813 -12.3799 -12.3799 -12.3784 -12.3784 -12.3778 -12.3778 -12.3689 -12.3689 -12.3680 -12.3680 -12.3665 -12.3665 -12.3662 -12.3662 -11.4311 -11.4311 -11.4283 -11.4283 -11.4180 -11.4180 -11.4167 -11.4167 -11.0678 -11.0678 -11.0639 -11.0639 -11.0292 -11.0292 -11.0205 -11.0205 -10.3179 -10.3179 -10.3124 -10.3124 -10.2944 -10.2944 -10.2914 -10.2914 -10.2672 -10.2672 -10.2631 -10.2631 -10.2553 -10.2553 -10.2526 -10.2526 -9.9563 -9.9563 -9.9525 -9.9525 -9.9053 -9.9053 -9.8999 -9.8999 -9.8976 -9.8976 -9.8949 -9.8949 -9.8561 -9.8561 -9.8525 -9.8525 0.7086 0.7086 0.9466 0.9466 1.0295 1.0295 1.1350 1.1350 5.1200 5.1200 5.1765 5.1765 5.3169 5.3169 5.6972 5.6972 6.3469 6.3469 6.4520 6.4520 6.6652 6.6652 6.7381 6.7381 6.8323 6.8323 6.9188 6.9188 7.0218 7.0218 7.0768 7.0768 8.0708 8.0708 8.4354 8.4354 8.5431 8.5431 8.6198 8.6198 8.7482 8.7482 8.8472 8.8472 8.9654 8.9654 8.9860 8.9860 9.2016 9.2016 9.2271 9.2271 9.3104 9.3104 9.5586 9.5586 9.6572 9.6572 9.9697 9.9697 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 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-12.3861 -12.3861 -12.3853 -12.3853 -12.3809 -12.3809 -12.3800 -12.3800 -12.3783 -12.3783 -12.3770 -12.3770 -12.3683 -12.3683 -12.3679 -12.3679 -12.3666 -12.3666 -12.3661 -12.3661 -11.4310 -11.4310 -11.4281 -11.4281 -11.4204 -11.4204 -11.4182 -11.4182 -11.0685 -11.0685 -11.0665 -11.0665 -11.0414 -11.0414 -11.0338 -11.0338 -10.3190 -10.3190 -10.3088 -10.3088 -10.2931 -10.2931 -10.2897 -10.2897 -10.2734 -10.2734 -10.2675 -10.2675 -10.2560 -10.2560 -10.2536 -10.2536 -9.9582 -9.9582 -9.9545 -9.9545 -9.9206 -9.9206 -9.9150 -9.9150 -9.8840 -9.8840 -9.8784 -9.8784 -9.8610 -9.8610 -9.8578 -9.8578 0.8785 0.8785 1.0530 1.0530 1.1112 1.1112 1.1845 1.1845 5.2100 5.2100 5.2908 5.2908 5.3386 5.3386 5.4777 5.4777 6.1406 6.1406 6.3038 6.3038 6.4395 6.4395 6.5278 6.5278 6.7144 6.7144 6.7479 6.7479 6.9686 6.9686 7.0374 7.0374 8.2317 8.2317 8.2963 8.2963 8.4875 8.4875 8.4980 8.4980 8.6749 8.6749 8.6983 8.6983 8.8796 8.8796 8.9540 8.9540 9.3255 9.3255 9.4712 9.4712 9.5896 9.5896 9.6605 9.6605 9.8441 9.8441 9.9573 9.9573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.1779 ( 17260 PWs) bands (ev): -28.6297 -28.6297 -28.6297 -28.6297 -28.6282 -28.6282 -28.6282 -28.6282 -28.2154 -28.2154 -28.2154 -28.2154 -28.2153 -28.2153 -28.2153 -28.2153 -13.4167 -13.4167 -13.4162 -13.4162 -13.4155 -13.4155 -13.4150 -13.4150 -13.4045 -13.4045 -13.4044 -13.4044 -13.4040 -13.4040 -13.4040 -13.4040 -12.3883 -12.3883 -12.3871 -12.3871 -12.3854 -12.3854 -12.3841 -12.3841 -12.3797 -12.3797 -12.3795 -12.3795 -12.3768 -12.3768 -12.3768 -12.3768 -12.3678 -12.3678 -12.3674 -12.3674 -12.3668 -12.3668 -12.3665 -12.3665 -11.4293 -11.4293 -11.4291 -11.4291 -11.4216 -11.4216 -11.4215 -11.4215 -11.0640 -11.0640 -11.0631 -11.0631 -11.0566 -11.0566 -11.0557 -11.0557 -10.3103 -10.3103 -10.3076 -10.3076 -10.2948 -10.2948 -10.2926 -10.2926 -10.2780 -10.2780 -10.2733 -10.2733 -10.2557 -10.2557 -10.2553 -10.2553 -9.9500 -9.9500 -9.9484 -9.9484 -9.9386 -9.9386 -9.9364 -9.9364 -9.8702 -9.8702 -9.8690 -9.8690 -9.8659 -9.8659 -9.8650 -9.8650 1.1354 1.1354 1.1356 1.1356 1.1992 1.1992 1.1996 1.1996 4.9900 4.9900 4.9933 4.9933 5.3422 5.3422 5.3542 5.3542 6.3229 6.3229 6.3761 6.3761 6.5965 6.5965 6.6152 6.6152 6.7322 6.7322 6.7654 6.7654 6.9071 6.9071 6.9307 6.9307 8.0938 8.0938 8.1125 8.1125 8.1861 8.1861 8.2008 8.2008 8.6638 8.6638 8.6715 8.6715 8.7884 8.7884 8.7987 8.7987 9.3702 9.3702 9.3717 9.3717 9.6636 9.6636 9.6647 9.6647 10.1284 10.1284 10.1345 10.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4865 ev ! total energy = -1213.87560297 Ry Harris-Foulkes estimate = -1213.87560297 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -453.31281503 Ry hartree contribution = 280.63993911 Ry xc contribution = -339.18369915 Ry ewald contribution = -702.01902703 Ry smearing contrib. (-TS) = -0.00000087 Ry convergence has been achieved in 12 iterations Writing output data file Sr2Sn.save init_run : 7.68s CPU 7.83s WALL ( 1 calls) electrons : 293.83s CPU 295.63s WALL ( 1 calls) Called by init_run: wfcinit : 6.53s CPU 6.60s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 257.05s CPU 258.57s WALL ( 13 calls) sum_band : 34.36s CPU 34.59s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.13s WALL ( 13 calls) newd : 2.19s CPU 2.22s WALL ( 13 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 405 calls) cegterg : 250.99s CPU 252.45s WALL ( 195 calls) Called by sum_band: sum_band:bec : 2.93s CPU 2.93s WALL ( 195 calls) addusdens : 1.10s CPU 1.12s WALL ( 13 calls) Called by *egterg: h_psi : 146.99s CPU 148.20s WALL ( 1059 calls) s_psi : 12.66s CPU 12.76s WALL ( 1059 calls) g_psi : 0.14s CPU 0.15s WALL ( 849 calls) cdiaghg : 72.12s CPU 72.38s WALL ( 1029 calls) cegterg:over : 9.63s CPU 9.59s WALL ( 849 calls) cegterg:upda : 6.39s CPU 6.38s WALL ( 849 calls) cegterg:last : 2.59s CPU 2.58s WALL ( 195 calls) cdiaghg:chol : 2.61s CPU 2.67s WALL ( 1029 calls) cdiaghg:inve : 2.14s CPU 2.15s WALL ( 1029 calls) cdiaghg:para : 5.01s CPU 5.12s WALL ( 2058 calls) Called by h_psi: h_psi:vloc : 126.08s CPU 127.35s WALL ( 1059 calls) h_psi:vnl : 20.68s CPU 20.62s WALL ( 1059 calls) add_vuspsi : 10.50s CPU 10.55s WALL ( 1059 calls) General routines calbec : 14.14s CPU 14.04s WALL ( 1254 calls) fft : 0.48s CPU 0.48s WALL ( 397 calls) ffts : 0.13s CPU 0.14s WALL ( 104 calls) fftw : 147.14s CPU 148.74s WALL ( 393112 calls) interpolate : 0.30s CPU 0.30s WALL ( 104 calls) Parallel routines fft_scatter : 104.43s CPU 105.97s WALL ( 393613 calls) PWSCF : 5m15.47s CPU 5m20.88s WALL This run was terminated on: 9:58: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=